; This force field generated by charmm2gmx.py from ; multiple charmm parameter files ; and multiple charmm topology files [ bondedtypes ] ; Col 1: Type of bond ; Col 2: Type of angles ; Col 3: Type of proper dihedrals ; Col 4: Type of improper dihedrals ; Col 5: Generate all dihedrals if 1, only heavy atoms of 0. ; Col 6: Number of excluded neighbors for nonbonded interactions ; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1 ; Col 8: Remove propers over the same bond as an improper if it is 1 ; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih 1 5 9 2 1 3 1 0 [ 13DB ] [ atoms ] C1 CG2DC3 -0.420 0 H11 HGA5 0.210 1 H12 HGA5 0.210 2 C2 CG2DC2 -0.150 3 H21 HGA4 0.150 4 C3 CG2DC1 -0.150 5 H31 HGA4 0.150 6 C4 CG2DC3 -0.420 7 H41 HGA5 0.210 8 H42 HGA5 0.210 9 [ bonds ] C1 C2 C2 C3 C3 C4 C1 H11 C1 H12 C2 H21 C3 H31 C4 H41 C4 H42 [ 13DP ] [ atoms ] C1 CG2DC3 -0.420 0 H11 HGA5 0.210 1 H12 HGA5 0.210 2 C2 CG2DC2 -0.150 3 H21 HGA4 0.150 4 C3 CG2DC1 -0.150 5 H31 HGA4 0.150 6 C4 CG2DC1 -0.150 7 H41 HGA4 0.150 8 C5 CG331 -0.270 9 H51 HGA3 0.090 10 H52 HGA3 0.090 11 H53 HGA3 0.090 12 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C1 H11 C1 H12 C2 H21 C3 H31 C4 H41 C5 H51 C5 H52 C5 H53 [ 14MN ] [ atoms ] C1 CG2R61 0.000 0 C2 CG2R61 -0.115 1 H2 HGR61 0.115 2 C3 CG2R61 -0.115 3 H3 HGR61 0.115 4 C4 CG2R61 0.000 5 C5 CG2R61 0.000 6 C6 CG2R61 -0.115 7 H6 HGR61 0.115 8 C7 CG2R61 -0.115 9 H7 HGR61 0.115 10 C8 CG2R61 -0.115 11 H8 HGR61 0.115 12 C9 CG2R61 -0.115 13 H9 HGR61 0.115 14 C10 CG2R61 0.000 15 C11 CG331 -0.270 16 H111 HGA3 0.090 17 H112 HGA3 0.090 18 H113 HGA3 0.090 19 C41 CG331 -0.270 20 H411 HGA3 0.090 21 H412 HGA3 0.090 22 H413 HGA3 0.090 23 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C5 C10 C1 C10 C1 C11 C2 H2 C3 H3 C4 C41 C6 H6 C7 H7 C8 H8 C9 H9 C11 H111 C11 H112 C11 H113 C41 H411 C41 H412 C41 H413 [ 18NFD ] [ atoms ] N1 NG2R62 -0.660 0 C2 CG2R61 0.330 1 H2 HGR62 0.090 2 C3 CG2R61 -0.115 3 H3 HGR61 0.115 4 C4 CG2R61 -0.115 5 H4 HGR61 0.115 6 C5 CG2R61 0.000 7 C6 CG2R61 -0.115 8 H6 HGR61 0.115 9 C7 CG2R61 -0.115 10 H7 HGR61 0.115 11 C8 CG2R61 0.330 12 H8 HGR62 0.090 13 N9 NG2R62 -0.660 14 C10 CG2R64 0.480 15 [ bonds ] N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 N9 N9 C10 C5 C10 N1 C10 C2 H2 C3 H3 C4 H4 C6 H6 C7 H7 C8 H8 [ 1BOX ] [ atoms ] O1 OG3C31 -0.400 0 C1 CG3C31 0.020 1 H11 HGA2 0.090 2 H12 HGA2 0.090 3 C2 CG3C31 0.110 4 H2 HGA1 0.090 5 C3 CG321 -0.180 6 H31 HGA2 0.090 7 H32 HGA2 0.090 8 C4 CG331 -0.270 9 H41 HGA3 0.090 10 H42 HGA3 0.090 11 H43 HGA3 0.090 12 [ bonds ] C1 H11 C1 H12 C2 H2 C3 H31 C3 H32 C4 H41 C4 H42 C4 H43 C1 O1 C2 O1 C1 C2 C2 C3 C3 C4 [ 1EOX ] [ atoms ] O1 OG3C31 -0.400 0 C1 CG3C31 0.020 1 H1 HGA2 0.090 2 H2 HGA2 0.090 3 C2 CG3C31 0.020 4 H3 HGA2 0.090 5 H4 HGA2 0.090 6 [ bonds ] C1 H1 C1 H2 C2 H3 C2 H4 C1 O1 C2 O1 C1 C2 [ 1MTH ] [ atoms ] C1 CG331 -0.270 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 N1 NG2R61 -0.340 4 C6 CG2R62 0.170 5 H6 HGR62 0.170 6 C2 CG2R63 0.510 7 O2 OG2D4 -0.410 8 N3 NG2R61 -0.460 9 H3 HGP1 0.360 10 C4 CG2R63 0.500 11 O4 OG2D4 -0.450 12 C5 CG2R62 -0.150 13 C5M CG331 -0.110 14 H51 HGA3 0.070 15 H52 HGA3 0.070 16 H53 HGA3 0.070 17 [ bonds ] C1 N1 C1 H11 C1 H12 C1 H13 N1 C2 N1 C6 C2 N3 N3 H3 N3 C4 C4 C5 C6 H6 C5 C5M C5M H51 C5M H52 C5M H53 C2 O2 C4 O4 C5 C6 [ impropers ] C2 N1 N3 O2 C4 C5 N3 O4 [ 23MN ] [ atoms ] C1 CG2R61 -0.115 0 H1 HGR61 0.115 1 C2 CG2R61 0.000 2 C3 CG2R61 0.000 3 C4 CG2R61 -0.115 4 H4 HGR61 0.115 5 C5 CG2R61 0.000 6 C6 CG2R61 -0.115 7 H6 HGR61 0.115 8 C7 CG2R61 -0.115 9 H7 HGR61 0.115 10 C8 CG2R61 -0.115 11 H8 HGR61 0.115 12 C9 CG2R61 -0.115 13 H9 HGR61 0.115 14 C10 CG2R61 0.000 15 C21 CG331 -0.270 16 H211 HGA3 0.090 17 H212 HGA3 0.090 18 H213 HGA3 0.090 19 C31 CG331 -0.270 20 H311 HGA3 0.090 21 H312 HGA3 0.090 22 H313 HGA3 0.090 23 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C5 C10 C1 C10 C1 H1 C2 C21 C3 C31 C4 H4 C6 H6 C7 H7 C8 H8 C9 H9 C21 H211 C21 H212 C21 H213 C31 H311 C31 H312 C31 H313 [ 2AMF ] [ atoms ] CM CG331 -0.270 0 HM1 HGA3 0.090 1 HM2 HGA3 0.090 2 HM3 HGA3 0.090 3 C CG2O1 0.520 4 O OG2D1 -0.520 5 N NG2S1 -0.470 6 H HGP1 0.330 7 CZ CG2R61 0.140 8 CD1 CG2R61 0.110 9 OD OG311 -0.530 10 HOD HGP1 0.420 11 CE1 CG2R61 -0.115 12 HE1 HGR61 0.115 13 CP CG2R61 -0.115 14 HP HGR61 0.115 15 CE2 CG2R61 -0.115 16 HE2 HGR61 0.115 17 CD2 CG2R61 -0.115 18 HD2 HGR61 0.115 19 [ bonds ] CM HM1 CM HM2 CM HM3 CM C C O C N N H N CZ CZ CD1 CD1 OD OD HOD CD1 CE1 CE1 HE1 CE1 CP CP HP CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ [ impropers ] C CM N O [ 2AMP ] [ atoms ] NZ NG2R60 -0.600 0 CE1 CG2R64 0.600 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CE2 CG2R61 0.180 4 HE2 HGR62 0.120 5 CD2 CG2R61 -0.115 6 HD2 HGR61 0.115 7 CG CG2R61 -0.115 8 HG HGR61 0.115 9 NE NG2S1 -0.620 10 HE HGP1 0.320 11 C CG2O1 0.550 12 O OG2D1 -0.550 13 CM CG331 -0.270 14 HM1 HGA3 0.090 15 HM2 HGA3 0.090 16 HM3 HGA3 0.090 17 [ bonds ] CG HG CG CD1 CD1 HD1 CD1 CE1 CE1 NZ NZ CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CG CE1 NE NE HE NE C C O C CM CM HM1 CM HM2 CM HM3 [ impropers ] C CM NE O CE1 CD1 NZ NE [ 2BOH ] [ atoms ] C1 CG331 -0.270 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 O2 OG311 -0.650 4 HO2 HGP1 0.420 5 C2 CG311 0.140 6 H2 HGA1 0.090 7 C3 CG321 -0.180 8 H31 HGA2 0.090 9 H32 HGA2 0.090 10 C4 CG331 -0.270 11 H41 HGA3 0.090 12 H42 HGA3 0.090 13 H43 HGA3 0.090 14 [ bonds ] C1 C2 C1 H11 C1 H12 C1 H13 O2 HO2 O2 C2 C2 H2 C2 C3 C3 H31 C3 H32 C3 C4 C4 H41 C4 H42 C4 H43 [ 2BTY ] [ atoms ] C1 CG331 -0.190 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 C2 CG1T1 -0.080 4 C3 CG1T1 -0.080 5 C4 CG331 -0.190 6 H41 HGA3 0.090 7 H42 HGA3 0.090 8 H43 HGA3 0.090 9 [ bonds ] C1 C2 C2 C3 C3 C4 C1 H11 C1 H12 C1 H13 C4 H41 C4 H42 C4 H43 [ 2DHF ] [ atoms ] O1 OG3C51 -0.330 0 C2 CG2R51 -0.060 1 H2 HGR52 0.200 2 C3 CG2R51 -0.410 3 H3 HGR51 0.240 4 C4 CG3C52 -0.080 5 H41 HGA2 0.090 6 H42 HGA2 0.090 7 C5 CG3C52 0.080 8 H51 HGA2 0.090 9 H52 HGA2 0.090 10 [ bonds ] O1 C2 C2 C3 C3 C4 C4 C5 C5 O1 C2 H2 C3 H3 C4 H41 C4 H42 C5 H51 C5 H52 [ 2HPP ] [ atoms ] N1 NG2R52 -0.270 0 H1 HGP2 0.390 1 C2 CG3C54 -0.190 2 H21 HGA2 0.280 3 H22 HGA2 0.280 4 C3 CG2R51 -0.080 5 H3 HGR51 0.250 6 C4 CG2R51 -0.270 7 H4 HGR51 0.250 8 C5 CG2R52 0.070 9 H5 HGR52 0.290 10 [ bonds ] N1 H1 C2 H21 C2 H22 C3 H3 C4 H4 C5 H5 N1 C2 C2 C3 C3 C4 C4 C5 C5 N1 [ 2HPR ] [ atoms ] N1 NG2R50 -0.720 0 C2 CG3C52 0.450 1 H21 HGA2 0.090 2 H22 HGA2 0.090 3 C3 CG2R51 -0.750 4 H3 HGR51 0.330 5 C4 CG2R51 0.050 6 H4 HGR51 0.150 7 C5 CG2R52 0.200 8 H5 HGR52 0.110 9 [ bonds ] C2 H21 C2 H22 C3 H3 C4 H4 C5 H5 N1 C2 C2 C3 C4 C5 C3 C4 C5 N1 [ 2IMI ] [ atoms ] N1 NG3C51 -0.680 0 H1 HGP1 0.320 1 C2 CG2R53 0.610 2 H2 HGR52 0.060 3 N3 NG2R50 -0.790 4 C4 CG3C52 0.120 5 H41 HGA2 0.090 6 H42 HGA2 0.090 7 C5 CG3C52 0.000 8 H51 HGA2 0.090 9 H52 HGA2 0.090 10 [ bonds ] N1 H1 C2 H2 C4 H41 C4 H42 C5 H51 C5 H52 N1 C2 N3 C4 C4 C5 C5 N1 C2 N3 [ 2IMP ] [ atoms ] N1 NG2R52 -0.350 0 H1 HGP2 0.380 1 C2 CG2R53 0.520 2 H2 HGR53 0.120 3 N3 NG2R52 -0.350 4 H3 HGP2 0.380 5 C4 CG3C54 -0.410 6 H41 HGA2 0.280 7 H42 HGA2 0.280 8 C5 CG3C54 -0.410 9 H51 HGA2 0.280 10 H52 HGA2 0.280 11 [ bonds ] N1 H1 C2 H2 N3 H3 C4 H41 C4 H42 C5 H51 C5 H52 N1 C2 N3 C4 C4 C5 C5 N1 C2 N3 [ 2MPA ] [ atoms ] CG1 CG314 0.290 0 HG1 HGA1 0.090 1 NG2 NG3P2 -0.400 2 HG21 HGP2 0.320 3 HG22 HGP2 0.320 4 CG3 CG324 0.200 5 HG31 HGA2 0.090 6 HG32 HGA2 0.090 7 CG4 CG321 -0.180 8 HG41 HGA2 0.090 9 HG42 HGA2 0.090 10 CG5 CG321 -0.180 11 HG51 HGA2 0.090 12 HG52 HGA2 0.090 13 CG6 CG321 -0.180 14 HG61 HGA2 0.090 15 HG62 HGA2 0.090 16 CM CG331 -0.270 17 HM1 HGA3 0.090 18 HM2 HGA3 0.090 19 HM3 HGA3 0.090 20 CG CG2O1 0.510 21 OG OG2D1 -0.510 22 NT NG2S1 -0.470 23 HT HGP1 0.470 24 CGT CG321 -0.180 25 HGT1 HGA2 0.090 26 HGT2 HGA2 0.090 27 [ bonds ] CM HM1 CM HM2 CM HM3 CM CG CG OG CG NT NT HT NT CGT CGT HGT1 CGT HGT2 CGT CG1 CG1 HG1 CG1 NG2 NG2 HG21 NG2 HG22 NG2 CG3 CG3 HG31 CG3 HG32 CG3 CG4 CG4 HG41 CG4 HG42 CG4 CG5 CG5 HG51 CG5 HG52 CG5 CG6 CG6 HG61 CG6 HG62 CG6 CG1 [ impropers ] CG CM NT OG [ 2PDO ] [ atoms ] N1 NG2R53 -0.580 0 H1 HGP1 0.360 1 C2 CG2R53 0.300 2 O2 OG2D1 -0.490 3 C3 CG3C52 -0.010 4 H31 HGA2 0.090 5 H32 HGA2 0.090 6 C4 CG3C52 -0.190 7 H41 HGA2 0.090 8 H42 HGA2 0.090 9 C5 CG3C52 0.070 10 H51 HGA2 0.090 11 H52 HGA2 0.090 12 [ bonds ] N1 H1 C2 O2 C3 H31 C3 H32 C4 H41 C4 H42 C5 H51 C5 H52 N1 C2 C2 C3 C3 C4 C4 C5 C5 N1 [ impropers ] C2 C3 N1 O2 [ 2PRL ] [ atoms ] N1 NG3C51 -0.600 0 H1 HGP1 0.320 1 C2 CG2R51 -0.010 2 H2 HGR52 0.170 3 C3 CG2R51 -0.360 4 H3 HGR51 0.200 5 C4 CG3C52 -0.100 6 H41 HGA2 0.090 7 H42 HGA2 0.090 8 C5 CG3C52 0.020 9 H51 HGA2 0.090 10 H52 HGA2 0.090 11 [ bonds ] N1 H1 C2 H2 C3 H3 C4 H41 C4 H42 C5 H51 C5 H52 N1 C2 C3 C4 C4 C5 C5 N1 C2 C3 [ 2PRP ] [ atoms ] N1 NG3P2 -0.130 0 H11 HGP2 0.330 1 H12 HGP2 0.330 2 C2 CG2R51 -0.180 3 H2 HGR52 0.220 4 C3 CG2R51 -0.060 5 H3 HGR51 0.200 6 C4 CG3C52 -0.120 7 H41 HGA2 0.090 8 H42 HGA2 0.090 9 C5 CG3C54 -0.330 10 H51 HGA2 0.280 11 H52 HGA2 0.280 12 [ bonds ] N1 H11 N1 H12 C2 H2 C3 H3 C4 H41 C4 H42 C5 H51 C5 H52 N1 C2 C3 C4 C4 C5 C5 N1 C2 C3 [ 2PRZ ] [ atoms ] N1 NG3C51 -0.460 0 H1 HGP1 0.340 1 N2 NG2R50 -0.490 2 C3 CG2R52 0.320 3 H3 HGR52 0.060 4 C4 CG3C52 -0.150 5 H41 HGA2 0.090 6 H42 HGA2 0.090 7 C5 CG3C52 0.020 8 H51 HGA2 0.090 9 H52 HGA2 0.090 10 [ bonds ] N1 H1 C3 H3 C4 H41 C4 H42 C5 H51 C5 H52 N1 N2 C3 C4 C4 C5 C5 N1 N2 C3 [ 2PYO ] [ atoms ] N1 NG2R61 -0.130 0 H1 HGP1 0.280 1 C2 CG2R63 0.160 2 O2 OG2D4 -0.480 3 C3 CG2R62 -0.260 4 H3 HGR62 0.220 5 C4 CG2R62 -0.220 6 H4 HGR62 0.220 7 C5 CG2R62 -0.220 8 H5 HGR62 0.150 9 C6 CG2R62 0.150 10 H6 HGR62 0.130 11 [ bonds ] N1 C2 C2 C3 C4 C5 C6 N1 N1 H1 C3 H3 C4 H4 C5 H5 C6 H6 C2 O2 C3 C4 C5 C6 [ impropers ] C2 C3 N1 O2 [ 34AP ] [ atoms ] NZ NG2R60 -0.600 0 CE1 CG2R61 0.180 1 CD1 CG2R61 0.120 2 CG CG2R61 0.070 3 CE2 CG2R61 0.180 4 CD2 CG2R61 -0.115 5 ND1 NG2S3 -0.850 6 NG NG2S3 -0.850 7 HE1 HGR62 0.120 8 HD2 HGR61 0.115 9 HE2 HGR62 0.120 10 HD11 HGP4 0.350 11 HD12 HGP4 0.380 12 HG11 HGP4 0.390 13 HG12 HGP4 0.390 14 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 NZ CE1 NZ CE2 CD2 HD2 CE1 HE1 CE2 HE2 CD1 ND1 ND1 HD11 ND1 HD12 CG NG NG HG11 NG HG12 [ impropers ] ND1 HD12 HD11 CD1 NG HG12 HG11 CG [ 34MP ] [ atoms ] NZ NG2R60 -0.600 0 CE1 CG2R61 0.180 1 CD1 CG2R61 0.000 2 CG CG2R61 0.000 3 CD2 CG2R61 -0.115 4 CE2 CG2R61 0.180 5 HE1 HGR62 0.120 6 HD2 HGR61 0.115 7 HE2 HGR62 0.120 8 C3 CG331 -0.270 9 H31 HGA3 0.090 10 H32 HGA3 0.090 11 H33 HGA3 0.090 12 C2 CG331 -0.270 13 H21 HGA3 0.090 14 H22 HGA3 0.090 15 H23 HGA3 0.090 16 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 NZ CE1 NZ CE2 CG C2 CD1 C3 CD2 HD2 CE1 HE1 CE2 HE2 C2 H21 C2 H22 C2 H23 C3 H31 C3 H32 C3 H33 [ 3ACP ] [ atoms ] NZ NG2R60 -0.600 0 CE1 CG2R61 0.180 1 CD1 CG2R61 0.070 2 CG CG2R61 -0.115 3 CD2 CG2R61 -0.115 4 CE2 CG2R61 0.180 5 HE1 HGR62 0.120 6 HG HGR61 0.115 7 HD2 HGR61 0.115 8 HE2 HGR62 0.120 9 C CG2O5 0.360 10 O OG2D3 -0.470 11 CH3 CG331 -0.230 12 HC1 HGA3 0.090 13 HC2 HGA3 0.090 14 HC3 HGA3 0.090 15 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 NZ CE1 NZ CE2 CG HG CD2 HD2 CE1 HE1 CE2 HE2 CD1 C C CH3 HC1 CH3 HC2 CH3 HC3 CH3 C O [ impropers ] C CD1 CH3 O [ 3ALP ] [ atoms ] NZ NG2R60 -0.600 0 CE1 CG2R61 0.180 1 CD1 CG2R61 0.090 2 CG CG2R61 -0.115 3 CD2 CG2R61 -0.115 4 CE2 CG2R61 0.180 5 HE1 HGR62 0.120 6 HG HGR61 0.115 7 HD2 HGR61 0.115 8 HE2 HGR62 0.120 9 CD3 CG2O4 0.240 10 O1 OG2D1 -0.410 11 H3 HGR52 0.080 12 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 NZ CE1 NZ CE2 CG HG CD2 HD2 CE1 HE1 CE2 HE2 CD1 CD3 CD3 H3 CD3 O1 [ impropers ] CD3 CD1 O1 H3 [ 3AMP ] [ atoms ] NZ NG2R60 -0.600 0 CE1 CG2R61 0.180 1 HE1 HGR62 0.120 2 CE2 CG2R61 0.180 3 HE2 HGR62 0.120 4 CD1 CG2R61 0.300 5 CD2 CG2R61 -0.115 6 HD2 HGR61 0.115 7 CG CG2R61 -0.115 8 HG HGR61 0.115 9 ND NG2S1 -0.620 10 HD HGP1 0.320 11 C CG2O1 0.550 12 O OG2D1 -0.550 13 CM CG331 -0.270 14 HM1 HGA3 0.090 15 HM2 HGA3 0.090 16 HM3 HGA3 0.090 17 [ bonds ] CG HG CG CD1 CD1 CE1 CE1 HE1 CE1 NZ NZ CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CG CD1 ND ND HD ND C C O C CM CM HM1 CM HM2 CM HM3 [ impropers ] C CM ND O [ 3APY ] [ atoms ] CG CG2R61 -0.115 0 HG HGR61 0.115 1 CD1 CG2R61 0.090 2 ND1 NG2S3 -0.840 3 HD11 HGP4 0.370 4 HD12 HGP4 0.380 5 CD2 CG2R61 -0.115 6 HD2 HGR61 0.115 7 CE1 CG2R61 0.180 8 HE1 HGR62 0.120 9 CE2 CG2R61 0.180 10 HE2 HGR62 0.120 11 NZ NG2R60 -0.600 12 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 NZ CE1 NZ CE2 CG HG CD2 HD2 CE1 HE1 CE2 HE2 CD1 ND1 ND1 HD11 ND1 HD12 [ impropers ] ND1 HD12 HD11 CD1 [ 3BNP ] [ atoms ] NZ NG2R60 -0.600 0 CE1 CG2R61 0.180 1 CD1 CG2R61 0.000 2 CG CG2R61 -0.115 3 CD2 CG2R61 -0.115 4 CE2 CG2R61 0.180 5 HE1 HGR62 0.120 6 HG HGR61 0.115 7 HD2 HGR61 0.115 8 HE2 HGR62 0.120 9 C CG321 -0.180 10 HC1 HGA2 0.090 11 HC2 HGA2 0.090 12 CA1 CG2R61 0.000 13 CA2 CG2R61 -0.115 14 CA3 CG2R61 -0.115 15 CA4 CG2R61 -0.115 16 CA5 CG2R61 -0.115 17 CA6 CG2R61 -0.115 18 HA2 HGR61 0.115 19 HA3 HGR61 0.115 20 HA4 HGR61 0.115 21 HA5 HGR61 0.115 22 HA6 HGR61 0.115 23 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 NZ CE1 NZ CE2 CG HG CD2 HD2 CE1 HE1 CE2 HE2 CD1 C C CA1 C HC1 C HC2 CA1 CA2 CA2 CA3 CA3 CA4 CA4 CA5 CA6 CA5 CA6 CA1 CA2 HA2 CA3 HA3 CA4 HA4 CA5 HA5 CA6 HA6 [ 3BPY ] [ atoms ] NZ NG2R60 -0.600 0 CE1 CG2R61 0.180 1 CD1 CG2R61 0.000 2 CG CG2R61 -0.115 3 CE2 CG2R61 0.180 4 CD2 CG2R61 -0.115 5 HE1 HGR62 0.120 6 HG HGR61 0.115 7 HD2 HGR61 0.115 8 HE2 HGR62 0.120 9 CD3 CG321 -0.180 10 H11 HGA2 0.090 11 H12 HGA2 0.090 12 C2 CG321 -0.180 13 H21 HGA2 0.090 14 H22 HGA2 0.090 15 C3 CG321 -0.180 16 H31 HGA2 0.090 17 H32 HGA2 0.090 18 C4 CG331 -0.270 19 H41 HGA3 0.090 20 H42 HGA3 0.090 21 H43 HGA3 0.090 22 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 NZ CE1 NZ CE2 CG HG CD2 HD2 CE1 HE1 CE2 HE2 CD1 CD3 CD3 H11 CD3 H12 CD3 C2 C2 C3 C3 C4 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C4 H43 [ 3CAP ] [ atoms ] NZ NG2R60 -0.600 0 CE1 CG2R61 0.180 1 CD1 CG2R61 0.000 2 CG CG2R61 -0.115 3 CD2 CG2R61 -0.115 4 CE2 CG2R61 0.180 5 HE1 HGR62 0.120 6 HG HGR61 0.115 7 HD2 HGR61 0.115 8 HE2 HGR62 0.120 9 CD3 CG321 0.050 10 H11 HGA2 0.090 11 H12 HGA2 0.090 12 OH OG311 -0.650 13 HO HGP1 0.420 14 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 NZ CE1 NZ CE2 CG HG CD2 HD2 CE1 HE1 CE2 HE2 CD1 CD3 CD3 OH OH HO CD3 H11 CD3 H12 [ 3CB ] [ atoms ] CZ CG2R61 -0.115 0 CE1 CG2R61 -0.115 1 CD1 CG2R61 -0.100 2 CG CG2R61 -0.115 3 CE2 CG2R61 -0.115 4 CD2 CG2R61 -0.115 5 HE1 HGR61 0.115 6 HG HGR61 0.115 7 HD2 HGR61 0.115 8 HE2 HGR61 0.115 9 HZ HGR61 0.115 10 CD3 CG2O3 0.620 11 O1 OG2D2 -0.760 12 O2 OG2D2 -0.760 13 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 CG HG CD1 CD3 CD3 O1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ CD3 O2 [ impropers ] CD3 O2 O1 CD1 [ 3CPY ] [ atoms ] NZ NG2R60 -0.600 0 CE1 CG2R61 0.180 1 CD1 CG2R61 -0.100 2 CG CG2R61 -0.155 3 CE2 CG2R61 0.180 4 CD2 CG2R61 -0.115 5 HE1 HGR62 0.120 6 HG HGR61 0.155 7 HD2 HGR61 0.115 8 HE2 HGR62 0.120 9 CD3 CG2O3 0.620 10 O1 OG2D2 -0.760 11 O2 OG2D2 -0.760 12 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 NZ CE1 NZ CE2 CG HG CD2 HD2 CE1 HE1 CE2 HE2 CD1 CD3 CD3 O1 CD3 O2 [ impropers ] CD3 O2 O1 CD1 [ 3CYP ] [ atoms ] NZ NG2R60 -0.600 0 CE1 CG2R61 0.180 1 CD1 CG2R61 0.100 2 CG CG2R61 -0.115 3 CD2 CG2R61 -0.115 4 CE2 CG2R61 0.180 5 HE1 HGR62 0.120 6 HG HGR61 0.115 7 HD2 HGR61 0.115 8 HE2 HGR62 0.120 9 C3N CG1N1 0.360 10 N3C NG1T1 -0.460 11 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 NZ CE1 NZ CE2 CG HG CD2 HD2 CE1 HE1 CE2 HE2 CD1 C3N C3N N3C [ 3ETP ] [ atoms ] NZ NG2R60 -0.600 0 CE1 CG2R61 0.180 1 CD1 CG2R61 0.000 2 CG CG2R61 -0.115 3 CD2 CG2R61 -0.115 4 CE2 CG2R61 0.180 5 HE1 HGR62 0.120 6 HG HGR61 0.115 7 HD2 HGR61 0.115 8 HE2 HGR62 0.120 9 CD3 CG321 -0.180 10 H11 HGA2 0.090 11 H12 HGA2 0.090 12 C2 CG331 -0.270 13 H21 HGA3 0.090 14 H22 HGA3 0.090 15 H23 HGA3 0.090 16 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 NZ CE1 NZ CE2 CG HG CD1 CD3 CD2 HD2 CE1 HE1 CE2 HE2 CD3 H11 CD3 H12 CD3 C2 H21 C2 H22 C2 H23 C2 [ 3FLP ] [ atoms ] NZ NG2R60 -0.600 0 CE1 CG2R61 0.220 1 CD1 CG2R66 0.170 2 CG CG2R61 -0.115 3 CE2 CG2R61 0.180 4 CD2 CG2R61 -0.115 5 HE1 HGR62 0.120 6 F1 FGR1 -0.210 7 HG HGR62 0.115 8 HD2 HGR61 0.115 9 HE2 HGR62 0.120 10 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 NZ CE1 NZ CE2 CG HG CD1 F1 CD2 HD2 CE1 HE1 CE2 HE2 [ 3HIN ] [ atoms ] N1 NG2R50 -0.610 0 C2 CG2R52 0.180 1 H2 HGR52 0.110 2 C3 CG3C52 -0.090 3 H31 HGA2 0.090 4 H32 HGA2 0.090 5 C4 CG2RC0 0.250 6 C5 CG2R61 -0.360 7 H5 HGR61 0.200 8 C6 CG2R61 -0.220 9 H6 HGR61 0.210 10 C7 CG2R61 -0.210 11 H7 HGR61 0.210 12 C8 CG2R61 -0.340 13 H8 HGR61 0.260 14 C9 CG2RC0 0.230 15 [ bonds ] N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 N1 C4 C9 C2 H2 C3 H31 C3 H32 C5 H5 C6 H6 C7 H7 C8 H8 [ 3HOP ] [ atoms ] NZ NG2R60 -0.600 0 CE1 CG2R61 0.180 1 CG CG2R61 -0.115 2 CD2 CG2R61 -0.115 3 CE2 CG2R61 0.180 4 HE1 HGR62 0.120 5 HG HGR61 0.115 6 HD2 HGR61 0.115 7 HE2 HGR62 0.120 8 CD1 CG2R61 0.110 9 OH OG311 -0.530 10 HO1 HGP1 0.420 11 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 NZ CE1 NZ CE2 CG HG CD1 OH CD2 HD2 CE1 HE1 CE2 HE2 OH HO1 [ 3HPR ] [ atoms ] N1 NG2R50 -0.600 0 C2 CG2R52 0.100 1 H2 HGR52 0.130 2 C3 CG3C52 0.050 3 H31 HGA2 0.090 4 H32 HGA2 0.090 5 C4 CG2R51 -0.300 6 H4 HGR51 0.180 7 C5 CG2R51 0.120 8 H5 HGR52 0.140 9 [ bonds ] N1 C2 C2 C3 C3 C4 C4 C5 C5 N1 C2 H2 C3 H31 C3 H32 C4 H4 C5 H5 [ 3MEP ] [ atoms ] NZ NG2R60 -0.600 0 CE1 CG2R61 0.180 1 CD1 CG2R61 0.000 2 CG CG2R61 -0.115 3 CD2 CG2R61 -0.115 4 CE2 CG2R61 0.180 5 HE1 HGR62 0.120 6 HG HGR61 0.115 7 HD2 HGR61 0.115 8 HE2 HGR62 0.120 9 CD3 CG331 -0.270 10 H31 HGA3 0.090 11 H32 HGA3 0.090 12 H33 HGA3 0.090 13 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 NZ CE1 NZ CE2 CG HG CD1 CD3 CD2 HD2 CE1 HE1 CE2 HE2 CD3 H31 CD3 H32 CD3 H33 [ 3NAP ] [ atoms ] NZ NG2R60 -0.600 0 CE1 CG2R61 0.180 1 CD1 CG2R61 -0.020 2 CG CG2R61 -0.115 3 CD2 CG2R61 -0.115 4 CE2 CG2R61 0.180 5 HE1 HGR62 0.120 6 HG HGR61 0.115 7 HD2 HGR61 0.115 8 HE2 HGR62 0.120 9 C CG2O1 0.630 10 O OG2D1 -0.460 11 N NG2S2 -0.900 12 HC HGP1 0.390 13 HT HGP1 0.360 14 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 NZ CE1 NZ CE2 CG HG CD2 HD2 CE1 HE1 CE2 HE2 CD1 C C N HC N HT N C O [ impropers ] C CD1 N O [ 3PHP ] [ atoms ] NZ NG2R60 -0.600 0 CE1 CG2R61 0.180 1 CD1 CG2R67 0.000 2 CG CG2R61 -0.115 3 CD2 CG2R61 -0.115 4 CE2 CG2R61 0.180 5 HE1 HGR62 0.120 6 HG HGR61 0.115 7 HD2 HGR61 0.115 8 HE2 HGR62 0.120 9 CA1 CG2R67 0.000 10 CA2 CG2R61 -0.115 11 CA3 CG2R61 -0.115 12 CA4 CG2R61 -0.115 13 CA5 CG2R61 -0.115 14 CA6 CG2R61 -0.115 15 HA2 HGR61 0.115 16 HA3 HGR61 0.115 17 HA4 HGR61 0.115 18 HA5 HGR61 0.115 19 HA6 HGR61 0.115 20 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 NZ CE1 NZ CE2 CG HG CD2 HD2 CE1 HE1 CE2 HE2 CD1 CA1 CA1 CA2 CA2 CA3 CA3 CA4 CA4 CA5 CA6 CA5 CA6 CA1 CA2 HA2 CA3 HA3 CA4 HA4 CA5 HA5 CA6 HA6 [ 3PRL ] [ atoms ] N1 NG3C51 -0.890 0 H1 HGP1 0.370 1 C2 CG3C52 0.170 2 H21 HGA2 0.090 3 H22 HGA2 0.090 4 C3 CG2R51 -0.280 5 H3 HGR51 0.190 6 C4 CG2R51 -0.280 7 H4 HGR51 0.190 8 C5 CG3C52 0.170 9 H51 HGA2 0.090 10 H52 HGA2 0.090 11 [ bonds ] N1 H1 C2 H21 C2 H22 C3 H3 C4 H4 C5 H51 C5 H52 N1 C2 C2 C3 C4 C5 C5 N1 C3 C4 [ 3PRP ] [ atoms ] N1 NG3P2 -0.400 0 H11 HGP2 0.390 1 H12 HGP2 0.390 2 C2 CG3C54 -0.170 3 H21 HGA2 0.280 4 H22 HGA2 0.280 5 C3 CG2R51 -0.330 6 H3 HGR51 0.250 7 C4 CG2R51 -0.330 8 H4 HGR51 0.250 9 C5 CG3C54 -0.170 10 H51 HGA2 0.280 11 H52 HGA2 0.280 12 [ bonds ] N1 H11 N1 H12 C2 H21 C2 H22 C3 H3 C4 H4 C5 H51 C5 H52 N1 C2 C2 C3 C4 C5 C5 N1 C3 C4 [ 4AP2 ] [ atoms ] NZ NG2R60 -0.600 0 CE1 CG2R61 0.180 1 CD1 CG2R61 -0.115 2 CG CG2R61 0.050 3 CE2 CG2R61 0.180 4 CD2 CG2R61 -0.115 5 NG NG2S3 -0.850 6 HE1 HGR62 0.120 7 HD1 HGR61 0.115 8 HD2 HGR61 0.115 9 HE2 HGR62 0.120 10 HG11 HGP4 0.400 11 HG12 HGP4 0.400 12 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 NZ CE1 NZ CE2 CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CG NG NG HG11 NG HG12 [ impropers ] NG HG12 HG11 CG [ 4CYT ] [ atoms ] CG CG2R61 0.100 0 C3N CG1N1 0.360 1 N3C NG1T1 -0.460 2 CD1 CG2R61 -0.115 3 HD1 HGR61 0.115 4 CD2 CG2R61 -0.115 5 HD2 HGR61 0.115 6 CE1 CG2R61 -0.115 7 HE1 HGR61 0.115 8 CE2 CG2R61 -0.115 9 HE2 HGR61 0.115 10 CZ CG2R61 0.000 11 CT CG331 -0.270 12 H11 HGA3 0.090 13 H12 HGA3 0.090 14 H13 HGA3 0.090 15 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ CT CT H11 CT H12 CT H13 CG C3N C3N N3C [ 4MEP ] [ atoms ] NZ NG2R60 -0.600 0 CE1 CG2R61 0.180 1 CD1 CG2R61 -0.115 2 CG CG2R61 0.000 3 CD2 CG2R61 -0.115 4 CE2 CG2R61 0.180 5 HE1 HGR62 0.120 6 HD1 HGR61 0.115 7 HD2 HGR61 0.115 8 HE2 HGR62 0.120 9 C2 CG331 -0.270 10 H21 HGA3 0.090 11 H22 HGA3 0.090 12 H23 HGA3 0.090 13 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 NZ CE1 NZ CE2 CG C2 CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 C2 H21 C2 H22 C2 H23 [ 9MAD ] [ atoms ] C1 CG331 -0.270 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 N9 NG2R51 -0.050 4 C5 CG2RC0 0.280 5 N7 NG2R50 -0.710 6 C8 CG2R53 0.340 7 H8 HGR52 0.120 8 N1 NG2R62 -0.740 9 C2 CG2R64 0.500 10 H2 HGR62 0.130 11 N3 NG2R62 -0.750 12 C4 CG2RC0 0.430 13 C6 CG2R64 0.460 14 N6 NG2S3 -0.770 15 H61 HGP4 0.380 16 H62 HGP4 0.380 17 [ bonds ] C1 N9 C1 H11 C1 H12 C1 H13 N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2 N1 C6 C2 N3 C4 C5 N7 C8 [ impropers ] C6 C5 N1 N6 N6 H62 H61 C6 [ A3PH ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.020 1 H11' HGA2 0.090 2 H12' HGA2 0.090 3 C4' CG3C52 0.020 4 H41' HGA2 0.090 5 H42' HGA2 0.090 6 C2' CG3C51 0.140 7 H22' HGA1 0.090 8 O2' OG311 -0.650 9 H21' HGP1 0.420 10 C3' CG3C51 0.010 11 H31' HGA1 0.090 12 O3' OG303 -0.620 13 P PG1 1.500 14 O1P OG2P1 -0.820 15 O2P OG2P1 -0.820 16 O3T OG311 -0.670 17 H3T HGP1 0.330 18 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' C1' H11' C1' H12' C2' H22' C2' O2' O2' H21' C3' H31' C4' H41' C4' H42' O3' P P O1P P O2P P O3T O3T H3T [ AALD ] [ atoms ] HA HGR52 0.090 0 C CG2O4 0.200 1 O OG2D1 -0.400 2 CB CG331 -0.160 3 HB1 HGA3 0.090 4 HB2 HGA3 0.090 5 HB3 HGA3 0.090 6 [ bonds ] HA C C CB CB HB1 CB HB2 CB HB3 C O [ impropers ] C CB O HA [ AALL ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC321 0.050 19 H61 HCA2 0.090 20 H62 HCA2 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 [ AALT ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC321 0.050 19 H61 HCA2 0.090 20 H62 HCA2 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 [ AANM ] [ atoms ] CL CG331 -0.270 0 HL1 HGA3 0.090 1 HL2 HGA3 0.090 2 HL3 HGA3 0.090 3 CLP CG2O1 0.510 4 OL OG2D1 -0.510 5 NL NG2S1 -0.470 6 HL HGP1 0.310 7 CA CG311 0.070 8 HA HGA1 0.090 9 CB CG331 -0.270 10 HB1 HGA3 0.090 11 HB2 HGA3 0.090 12 HB3 HGA3 0.090 13 CRP CG2O1 0.510 14 OR OG2D1 -0.510 15 NR NG2S1 -0.470 16 HR HGP1 0.310 17 CR CG331 -0.110 18 HR1 HGA3 0.090 19 HR2 HGA3 0.090 20 HR3 HGA3 0.090 21 [ bonds ] CL CLP CLP NL NL CA CA CRP CRP NR NR CR NL HL NR HR CA HA CA CB CL HL1 CL HL2 CL HL3 CB HB1 CB HB2 CB HB3 CR HR1 CR HR2 CR HR3 CLP OL CRP OR [ impropers ] CLP CL NL OL CRP CA NR OR [ AAPM ] [ atoms ] P1 PG1 1.500 0 OP3 OG2P1 -0.780 1 OP4 OG2P1 -0.780 2 OP1 OG303 -0.570 3 OP2 OG303 -0.570 4 CP1 CG331 -0.170 5 HP11 HGA3 0.090 6 HP12 HGA3 0.090 7 HP13 HGA3 0.090 8 C3 CG321 -0.080 9 H31 HGA2 0.090 10 H32 HGA2 0.090 11 C1 CG321 0.080 12 H11 HGA2 0.090 13 H12 HGA2 0.090 14 O4 OG302 -0.490 15 C5 CG2O2 0.900 16 O6 OG2D1 -0.630 17 C7 CG331 -0.310 18 H71 HGA3 0.090 19 H72 HGA3 0.090 20 H73 HGA3 0.090 21 C2 CG311 0.170 22 H21 HGA1 0.090 23 O8 OG302 -0.490 24 C9 CG2O2 0.900 25 O10 OG2D1 -0.630 26 C11 CG331 -0.310 27 H111 HGA3 0.090 28 H112 HGA3 0.090 29 H113 HGA3 0.090 30 [ bonds ] P1 OP1 P1 OP2 P1 OP3 P1 OP4 OP1 CP1 CP1 HP11 CP1 HP12 CP1 HP13 OP2 C3 C1 C2 C2 C3 C1 O4 O4 C5 C5 C7 C5 O6 C2 O8 O8 C9 C9 C11 C9 O10 C1 H11 C1 H12 C2 H21 C3 H31 C3 H32 C7 H71 C7 H72 C7 H73 C11 H111 C11 H112 C11 H113 [ impropers ] C5 C7 O6 O4 C9 C11 O10 O8 [ AARB ] [ atoms ] O4 OC3C51 -0.400 0 C1 CC3152 0.340 1 H1 HCA1 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C4 CC3153 0.110 5 H4 HCA1 0.090 6 C5 CC321 0.050 7 H51 HCA2 0.090 8 H52 HCA2 0.090 9 O5 OC311 -0.650 10 HO5 HCP1 0.420 11 C2 CC3151 0.140 12 H2 HCA1 0.090 13 O2 OC311 -0.650 14 HO2 HCP1 0.420 15 C3 CC3151 0.140 16 H3 HCA1 0.090 17 O3 OC311 -0.650 18 HO3 HCP1 0.420 19 [ bonds ] O4 C1 C1 H1 C1 O1 O1 HO1 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 C5 C4 O4 C5 H51 C5 H52 C5 O5 O5 HO5 [ ABNS ] [ atoms ] H5T HGP1 0.420 0 O5' OG311 -0.650 1 C5' CG321 0.050 2 H51' HGA2 0.090 3 H52' HGA2 0.090 4 C4' CG3C51 0.110 5 H42' HGA1 0.090 6 O4' OG3C51 -0.400 7 C1' CG3C52 0.020 8 H11' HGA2 0.090 9 H12' HGA2 0.090 10 C2' CG3C52 -0.180 11 H21' HGA2 0.090 12 H22' HGA2 0.090 13 C3' CG3C51 0.140 14 H31' HGA1 0.090 15 O3' OG311 -0.650 16 H32' HGP1 0.420 17 [ bonds ] O4' C4' O4' C1' C4' C5' C4' H42' C4' C3' C1' H11' C1' H12' C1' C2' C2' H21' C2' H22' C3' H31' C3' O3' O3' H32' C5' O5' C5' H51' C5' H52' O5' H5T C2' C3' [ ACEH ] [ atoms ] C2 CG331 -0.300 0 C1 CG2O2 0.750 1 H21 HGA3 0.090 2 H22 HGA3 0.090 3 H23 HGA3 0.090 4 O2 OG2D1 -0.550 5 O1 OG311 -0.600 6 HO1 HGP1 0.430 7 [ bonds ] C1 O1 O1 HO1 C1 C2 C2 H21 C2 H22 C2 H23 C1 O2 [ impropers ] C1 C2 O2 O1 [ ACEM ] [ atoms ] CC CG331 -0.270 0 C CG2O1 0.550 1 N NG2S2 -0.620 2 HC HGP1 0.320 3 HT HGP1 0.300 4 O OG2D1 -0.550 5 HC1 HGA3 0.090 6 HC2 HGA3 0.090 7 HC3 HGA3 0.090 8 [ bonds ] C N N HC N HT C CC CC HC1 CC HC2 CC HC3 C O [ impropers ] C CC N O [ ACET ] [ atoms ] C1 CG331 -0.370 0 C2 CG2O3 0.620 1 H1 HGA3 0.090 2 H2 HGA3 0.090 3 H3 HGA3 0.090 4 O1 OG2D2 -0.760 5 O2 OG2D2 -0.760 6 [ bonds ] C1 H1 C1 H2 C1 H3 C1 C2 C2 O1 C2 O2 [ impropers ] C2 O2 O1 C1 [ ACHO ] [ atoms ] N NG3P0 -0.600 0 C1 CG324 -0.100 1 C2 CG334 -0.350 2 C3 CG334 -0.350 3 C4 CG334 -0.350 4 H11 HGP5 0.250 5 H12 HGP5 0.250 6 H21 HGP5 0.250 7 H22 HGP5 0.250 8 H23 HGP5 0.250 9 H31 HGP5 0.250 10 H32 HGP5 0.250 11 H33 HGP5 0.250 12 H41 HGP5 0.250 13 H42 HGP5 0.250 14 H43 HGP5 0.250 15 C5 CG321 0.080 16 OM OG302 -0.490 17 C CG2O2 0.900 18 C7 CG331 -0.310 19 O OG2D1 -0.630 20 H51 HGA2 0.090 21 H52 HGA2 0.090 22 H71 HGA3 0.090 23 H72 HGA3 0.090 24 H73 HGA3 0.090 25 [ bonds ] N C1 N C2 N C3 N C4 C1 H11 C1 H12 C1 C5 C2 H21 C2 H22 C2 H23 C3 H31 C3 H32 C3 H33 C4 H41 C4 H42 C4 H43 C5 H51 C5 H52 C7 C C OM OM C5 C7 H71 C7 H72 C7 H73 C O [ impropers ] C C7 O OM [ ACN ] [ atoms ] C1 CG331 -0.170 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 C2 CG1N1 0.360 4 N3 NG1T1 -0.460 5 [ bonds ] C1 C2 C2 N3 C1 H11 C1 H12 C1 H13 [ ACO ] [ atoms ] O1 OG2D3 -0.480 0 C1 CG2O5 0.400 1 C2 CG331 -0.230 2 C3 CG331 -0.230 3 H21 HGA3 0.090 4 H22 HGA3 0.090 5 H23 HGA3 0.090 6 H31 HGA3 0.090 7 H32 HGA3 0.090 8 H33 HGA3 0.090 9 [ bonds ] C1 C2 C1 C3 C2 H21 C2 H22 C2 H23 C3 H31 C3 H32 C3 H33 O1 C1 [ impropers ] C1 C2 C3 O1 [ ACRD ] [ atoms ] C1 CG2R61 -0.115 0 H1 HGR61 0.115 1 C2 CG2R61 -0.115 2 H2 HGR61 0.115 3 C3 CG2R61 -0.115 4 H3 HGR61 0.115 5 C4 CG2R61 -0.115 6 H4 HGR61 0.115 7 C5 CG2R61 0.000 8 C6 CG2R61 -0.115 9 H6 HGR61 0.115 10 C7 CG2R61 0.000 11 C8 CG2R61 -0.115 12 H8 HGR61 0.115 13 C9 CG2R61 -0.115 14 H9 HGR61 0.115 15 C10 CG2R61 -0.115 16 H10 HGR61 0.115 17 C11 CG2R61 -0.115 18 H11 HGR61 0.115 19 C12 CG2R61 0.345 20 N13 NG2R60 -0.690 21 C14 CG2R61 0.345 22 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 C12 N13 N13 C14 C14 C1 C5 C14 C7 C12 C1 H1 C2 H2 C3 H3 C4 H4 C6 H6 C8 H8 C9 H9 C10 H10 C11 H11 [ ADAM ] [ atoms ] C1 CG311 -0.090 0 H1 HGA1 0.090 1 C2 CG321 -0.180 2 H21 HGA2 0.090 3 H22 HGA2 0.090 4 C3 CG311 -0.090 5 H3 HGA1 0.090 6 C4 CG321 -0.180 7 H41 HGA2 0.090 8 H42 HGA2 0.090 9 C5 CG311 -0.090 10 H5 HGA1 0.090 11 C6 CG321 -0.180 12 H61 HGA2 0.090 13 H62 HGA2 0.090 14 C7 CG311 -0.090 15 H7 HGA1 0.090 16 C8 CG321 -0.180 17 H81 HGA2 0.090 18 H82 HGA2 0.090 19 C9 CG321 -0.180 20 H91 HGA2 0.090 21 H92 HGA2 0.090 22 C10 CG321 -0.180 23 H101 HGA2 0.090 24 H102 HGA2 0.090 25 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C1 C3 C9 C9 C7 C5 C10 C10 C1 C1 H1 C3 H3 C5 H5 C7 H7 C2 H21 C2 H22 C4 H41 C4 H42 C6 H61 C6 H62 C8 H81 C8 H82 C9 H91 C9 H92 C10 H101 C10 H102 [ ADE ] [ atoms ] P P 1.500 0 O1P ON3 -0.780 1 O2P ON3 -0.780 2 O5' ON2 -0.570 3 C5' CN8B -0.080 4 H5' HN8 0.090 5 H5'' HN8 0.090 6 C4' CN7 0.160 7 H4' HN7 0.090 8 O4' ON6B -0.500 9 C1' CN7B 0.160 10 H1' HN7 0.090 11 N9 NN2 -0.050 12 C5 CN5 0.280 13 N7 NN4 -0.710 14 C8 CN4 0.340 15 H8 HN3 0.120 16 N1 NN3A -0.740 17 C2 CN4 0.500 18 H2 HN3 0.130 19 N3 NN3A -0.750 20 C4 CN5 0.430 21 C6 CN2 0.460 22 N6 NN1 -0.770 23 H61 HN1 0.380 24 H62 HN1 0.380 25 C2' CN7B 0.140 26 H2'' HN7 0.090 27 O2' ON5 -0.660 28 H2' HN5 0.430 29 C3' CN7 0.010 30 H3' HN7 0.090 31 O3' ON2 -0.570 32 [ bonds ] P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 N6 H61 N6 H62 C6 C5 C5 N7 C2' C3' C2' O2' O2' H2' C3' O3' O3' +P C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C8 H8 C2 H2 N1 C6 C2 N3 C4 C5 N7 C8 [ impropers ] N6 C6 H61 H62 C6 N1 C5 N6 [ ADEO ] [ atoms ] O4 OC3C51 -0.400 0 C1 CC3152 0.340 1 H1 HCA1 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C4 CC3153 0.110 5 H4 HCA1 0.090 6 C5 CC321 0.050 7 H51 HCA2 0.090 8 H52 HCA2 0.090 9 O5 OC311 -0.650 10 HO5 HCP1 0.420 11 C2 CC3251 -0.180 12 H21 HCA2 0.090 13 H22 HCA2 0.090 14 C3 CC3151 0.140 15 H3 HCA1 0.090 16 O3 OC311 -0.650 17 HO3 HCP1 0.420 18 [ bonds ] O4 C1 C1 H1 C1 O1 O1 HO1 C1 C2 C2 H21 C2 H22 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 C4 C5 C5 H51 C5 H52 C5 O5 O5 HO5 [ ADP ] [ atoms ] C4' CG3C51 0.110 0 H4' HGA1 0.090 1 O4' OG3C51 -0.400 2 C1' CG3C51 0.110 3 H1' HGA1 0.090 4 C5 CG2RC0 0.280 5 N7 NG2R50 -0.710 6 C8 CG2R53 0.340 7 H8 HGR52 0.120 8 N9 NG2R51 -0.050 9 N1 NG2R62 -0.740 10 C2 CG2R64 0.500 11 H2 HGR62 0.130 12 N3 NG2R62 -0.750 13 C4 CG2RC0 0.430 14 C6 CG2R64 0.460 15 N6 NG2S3 -0.770 16 H61 HGP4 0.380 17 H62 HGP4 0.380 18 C2' CG3C51 0.140 19 H2'' HGA1 0.090 20 O2' OG311 -0.650 21 H2' HGP1 0.420 22 C3' CG3C51 0.140 23 H3' HGA1 0.090 24 O3' OG311 -0.650 25 H3T HGP1 0.420 26 C5' CG321 -0.080 27 H5' HGA2 0.090 28 H5'' HGA2 0.090 29 O5' OG303 -0.620 30 PA PG1 1.500 31 O1A OG2P1 -0.820 32 O2A OG2P1 -0.820 33 O3A OG304 -0.740 34 PB PG2 1.100 35 O1B OG2P1 -0.900 36 O2B OG2P1 -0.900 37 O3B OG2P1 -0.900 38 [ bonds ] PB O3A PB O1B PB O2B PB O3B O3A PA PA O1A PA O2A PA O5' O3' H3T O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 N6 H61 N6 H62 C6 C5 C5 N7 C2' C3' C2' O2' O2' H2' C3' O3' C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C8 H8 C2 H2 N1 C6 N3 C2 C4 C5 N7 C8 [ impropers ] C6 C5 N1 N6 N6 H62 H61 C6 [ AFRU ] [ atoms ] O5 OC3C51 -0.400 0 C2 CC3051 0.430 1 O2 OC311 -0.650 2 HO2 HCP1 0.420 3 C5 CC3153 0.110 4 H5 HCA1 0.090 5 C6 CC321 0.050 6 H61 HCA2 0.090 7 H62 HCA2 0.090 8 O6 OC311 -0.650 9 HO6 HCP1 0.420 10 C1 CC321 0.050 11 H11 HCA2 0.090 12 H12 HCA2 0.090 13 O1 OC311 -0.650 14 HO1 HCP1 0.420 15 C3 CC3151 0.140 16 H3 HCA1 0.090 17 O3 OC311 -0.650 18 HO3 HCP1 0.420 19 C4 CC3151 0.140 20 H4 HCA1 0.090 21 O4 OC311 -0.650 22 HO4 HCP1 0.420 23 [ bonds ] O5 C2 C2 C1 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C5 O5 C6 H61 C6 H62 C6 O6 O6 HO6 C1 H11 C1 H12 C1 O1 O1 HO1 [ AFUC ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC331 -0.270 19 H61 HCA3 0.090 20 H62 HCA3 0.090 21 H63 HCA3 0.090 22 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 H63 C5 O5 [ AGAL ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC321 0.050 19 H61 HCA2 0.090 20 H62 HCA2 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 [ AGALNA ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.070 7 H2 HCA1 0.090 8 N NC2D1 -0.470 9 HN HCP1 0.310 10 C CC2O1 0.510 11 O OC2D1 -0.510 12 CT CC331 -0.270 13 HT1 HCA3 0.090 14 HT2 HCA3 0.090 15 HT3 HCA3 0.090 16 C3 CC3161 0.140 17 H3 HCA1 0.090 18 O3 OC311 -0.650 19 HO3 HCP1 0.420 20 C4 CC3161 0.140 21 H4 HCA1 0.090 22 O4 OC311 -0.650 23 HO4 HCP1 0.420 24 C6 CC321 0.050 25 H61 HCA2 0.090 26 H62 HCA2 0.090 27 O6 OC311 -0.650 28 HO6 HCP1 0.420 29 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 N N HN C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 N C C O C CT CT HT1 CT HT2 CT HT3 [ impropers ] C CT N O N C C2 HN [ AGLC ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC321 0.050 19 H61 HCA2 0.090 20 H62 HCA2 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 [ AGLCA ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC2O2 0.520 19 O61 OC2D2 -0.760 20 O62 OC2D2 -0.760 21 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 C6 O62 C5 O5 [ impropers ] C6 C5 O62 O61 [ AGLCNA ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.070 7 H2 HCA1 0.090 8 N NC2D1 -0.470 9 HN HCP1 0.310 10 C CC2O1 0.510 11 O OC2D1 -0.510 12 CT CC331 -0.270 13 HT1 HCA3 0.090 14 HT2 HCA3 0.090 15 HT3 HCA3 0.090 16 C3 CC3161 0.140 17 H3 HCA1 0.090 18 O3 OC311 -0.650 19 HO3 HCP1 0.420 20 C4 CC3161 0.140 21 H4 HCA1 0.090 22 O4 OC311 -0.650 23 HO4 HCP1 0.420 24 C6 CC321 0.050 25 H61 HCA2 0.090 26 H62 HCA2 0.090 27 O6 OC311 -0.650 28 HO6 HCP1 0.420 29 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 N N HN C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 N C C O C CT CT HT1 CT HT2 CT HT3 [ impropers ] C CT N O N C C2 HN [ AGUL ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC321 0.050 19 H61 HCA2 0.090 20 H62 HCA2 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 [ AIDO ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC321 0.050 19 H61 HCA2 0.090 20 H62 HCA2 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 [ AIDOA ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC2O2 0.520 19 O61 OC2D2 -0.760 20 O62 OC2D2 -0.760 21 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 C6 O62 C5 O5 [ ALA ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT3 -0.270 4 HB1 HA3 0.090 5 HB2 HA3 0.090 6 HB3 HA3 0.090 7 C C 0.510 8 O O -0.510 9 [ bonds ] CB CA N HN N CA C CA C +N CA HA CB HB1 CB HB2 CB HB3 O C [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ ALAD ] [ atoms ] CL CT3 -0.270 0 HL1 HA3 0.090 1 HL2 HA3 0.090 2 HL3 HA3 0.090 3 CLP C 0.510 4 OL O -0.510 5 NL NH1 -0.470 6 HL H 0.310 7 CA CT1 0.070 8 HA HB1 0.090 9 CB CT3 -0.270 10 HB1 HA3 0.090 11 HB2 HA3 0.090 12 HB3 HA3 0.090 13 CRP C 0.510 14 OR O -0.510 15 NR NH1 -0.470 16 HR H 0.310 17 CR CT3 -0.110 18 HR1 HA3 0.090 19 HR2 HA3 0.090 20 HR3 HA3 0.090 21 [ bonds ] CL CLP CLP NL NL CA CA CRP CRP NR NR CR NL HL NR HR CA HA CA CB CL HL1 CL HL2 CL HL3 CB HB1 CB HB2 CB HB3 CR HR1 CR HR2 CR HR3 CLP OL CRP OR [ impropers ] CLP CL NL OL NL CLP CA HL CRP CA NR OR NR CRP CR HR [ cmap ] CLP NL CA CRP NR [ ALF4 ] [ atoms ] AL1 ALG1 1.160 0 F1 FGP1 -0.540 1 F2 FGP1 -0.540 2 F3 FGP1 -0.540 3 F4 FGP1 -0.540 4 [ bonds ] AL1 F1 AL1 F2 AL1 F3 AL1 F4 [ ALLOSE ] [ atoms ] C1 CC2O4 0.200 0 O1 OC2D4 -0.400 1 H1 HCR1 0.060 2 C2 CC312 0.280 3 H2 HCA1 0.090 4 O2 OC311 -0.650 5 HO2 HCP1 0.420 6 C3 CC312 0.140 7 H3 HCA1 0.090 8 O3 OC311 -0.650 9 HO3 HCP1 0.420 10 C4 CC312 0.140 11 H4 HCA1 0.090 12 O4 OC311 -0.650 13 HO4 HCP1 0.420 14 C5 CC312 0.140 15 H5 HCA1 0.090 16 O5 OC311 -0.650 17 HO5 HCP1 0.420 18 C6 CC322 0.050 19 H61 HCA2 0.090 20 H62 HCA2 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 [ impropers ] C1 C2 O1 H1 [ ALYF ] [ atoms ] O4 OC3C51 -0.400 0 C1 CC3152 0.340 1 H1 HCA1 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C4 CC3153 0.110 5 H4 HCA1 0.090 6 C5 CC321 0.050 7 H51 HCA2 0.090 8 H52 HCA2 0.090 9 O5 OC311 -0.650 10 HO5 HCP1 0.420 11 C2 CC3151 0.140 12 H2 HCA1 0.090 13 O2 OC311 -0.650 14 HO2 HCP1 0.420 15 C3 CC3151 0.140 16 H3 HCA1 0.090 17 O3 OC311 -0.650 18 HO3 HCP1 0.420 19 [ bonds ] O4 C1 C1 H1 C1 O1 O1 HO1 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 C5 C4 O4 C5 H51 C5 H52 C5 O5 O5 HO5 [ AMAN ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC321 0.050 19 H61 HCA2 0.090 20 H62 HCA2 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 [ AMCP ] [ atoms ] C1 CG3C31 -0.090 0 H2 HGA1 0.090 1 C3 CG3C31 -0.180 2 H4 HGA2 0.090 3 H5 HGA2 0.090 4 C6 CG3C31 -0.180 5 H7 HGA2 0.090 6 H8 HGA2 0.090 7 C9 CG324 0.210 8 H10 HGA2 0.050 9 H11 HGA2 0.050 10 N12 NG3P3 -0.300 11 H13 HGP2 0.330 12 H14 HGP2 0.330 13 H15 HGP2 0.330 14 [ bonds ] C1 C3 C1 C6 C1 C9 C1 H2 C3 C6 C3 H4 C3 H5 C6 H7 C6 H8 C9 N12 C9 H10 C9 H11 N12 H13 N12 H14 N12 H15 [ AMDN ] [ atoms ] C1 CG2N2 0.660 0 C2 CG331 -0.150 1 H3 HGA3 0.090 2 H4 HGA3 0.090 3 H5 HGA3 0.090 4 N6 NG2P1 -0.690 5 H7 HGP2 0.400 6 H8 HGP2 0.400 7 N9 NG2P1 -0.690 8 H10 HGP2 0.400 9 H11 HGP2 0.400 10 [ bonds ] C1 C2 C2 H3 C2 H4 C2 H5 C1 N6 N6 H7 N6 H8 C1 N9 N9 H10 N9 H11 [ impropers ] C1 N6 N9 C2 [ AMET ] [ atoms ] C1 CG2D2 -0.500 0 H2 HGA5 0.210 1 H3 HGA5 0.210 2 C4 CG2D1O -0.130 3 H5 HGA4 0.240 4 N6 NG321 -0.810 5 H7 HGPAM2 0.390 6 H8 HGPAM2 0.390 7 [ bonds ] C1 H2 C1 H3 C1 C4 C4 H5 C4 N6 N6 H7 N6 H8 [ impropers ] C4 C1 N6 H5 [ AMM1 ] [ atoms ] N1 NG331 -1.125 0 H11 HGPAM3 0.375 1 H12 HGPAM3 0.375 2 H13 HGPAM3 0.375 3 [ bonds ] N1 H11 N1 H12 N1 H13 [ AMOL ] [ atoms ] C1 CG301 0.300 0 C2 CG2O3 0.300 1 OH OG311 -0.650 2 HO HGP1 0.420 3 OM OG301 -0.340 4 CM CG331 -0.100 5 HM1 HGA3 0.090 6 HM2 HGA3 0.090 7 HM3 HGA3 0.090 8 O1 OG2D2 -0.600 9 O2 OG2D2 -0.600 10 C0 CG331 -0.270 11 H01 HGA3 0.090 12 H02 HGA3 0.090 13 H03 HGA3 0.090 14 [ bonds ] C1 OH OH HO C1 OM C1 C0 C1 C2 C2 O1 C0 H01 C0 H02 C0 H03 OM CM CM HM1 CM HM2 CM HM3 C2 O2 [ impropers ] C2 O2 O1 C1 [ AMOP ] [ atoms ] C1 CG311 -0.020 0 C2 CG2O3 0.620 1 H1 HGA1 0.090 2 OM OG301 -0.340 3 CM CG331 -0.100 4 HM1 HGA3 0.090 5 HM2 HGA3 0.090 6 HM3 HGA3 0.090 7 O1 OG2D2 -0.760 8 O2 OG2D2 -0.760 9 C0 CG331 -0.270 10 H01 HGA3 0.090 11 H02 HGA3 0.090 12 H03 HGA3 0.090 13 [ bonds ] C1 H1 C1 OM C1 C0 C1 C2 C2 O1 C0 H01 C0 H02 C0 H03 OM CM CM HM1 CM HM2 CM HM3 C2 O2 [ impropers ] C2 O2 O1 C1 [ AMP ] [ atoms ] C4' CG3C51 0.110 0 H4' HGA1 0.090 1 O4' OG3C51 -0.400 2 C1' CG3C51 0.110 3 H1' HGA1 0.090 4 C5 CG2RC0 0.280 5 N7 NG2R50 -0.710 6 C8 CG2R53 0.340 7 H8 HGR52 0.120 8 N9 NG2R51 -0.050 9 N1 NG2R62 -0.740 10 C2 CG2R64 0.500 11 H2 HGR62 0.130 12 N3 NG2R62 -0.750 13 C4 CG2RC0 0.430 14 C6 CG2R64 0.460 15 N6 NG2S3 -0.770 16 H61 HGP4 0.380 17 H62 HGP4 0.380 18 C2' CG3C51 0.140 19 H2'' HGA1 0.090 20 O2' OG311 -0.650 21 H2' HGP1 0.420 22 C3' CG3C51 0.140 23 H3' HGA1 0.090 24 O3' OG311 -0.650 25 H3T HGP1 0.420 26 C5' CG321 -0.180 27 H5' HGA2 0.090 28 H5'' HGA2 0.090 29 O5' OG303 -0.400 30 PA PG2 1.100 31 O1A OG2P1 -0.900 32 O2A OG2P1 -0.900 33 O3A OG2P1 -0.900 34 [ bonds ] PA O1A PA O2A PA O3A PA O5' O3' H3T O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 N6 H61 N6 H62 C6 C5 C5 N7 C2' C3' C2' O2' O2' H2' C3' O3' C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C8 H8 C2 H2 N1 C6 N3 C2 C4 C5 N7 C8 [ impropers ] C6 C5 N1 N6 N6 H62 H61 C6 [ ANE5AC ] [ atoms ] C1 CC2O2 0.300 0 O11 OC2D2 -0.600 1 O12 OC2D2 -0.600 2 C2 CC3062 0.330 3 O2 OC311 -0.650 4 HO2 HCP1 0.420 5 C6 CC3163 0.110 6 H6 HCA1 0.090 7 O6 OC3C61 -0.400 8 C3 CC3261 -0.180 9 H31 HCA2 0.090 10 H32 HCA2 0.090 11 C4 CC3161 0.140 12 H4 HCA1 0.090 13 O4 OC311 -0.650 14 HO4 HCP1 0.420 15 C5 CC3161 0.070 16 H5 HCA1 0.090 17 N NC2D1 -0.470 18 HN HCP1 0.310 19 C CC2O1 0.510 20 O OC2D1 -0.510 21 CT CC331 -0.270 22 HT1 HCA3 0.090 23 HT2 HCA3 0.090 24 HT3 HCA3 0.090 25 C7 CC312 0.140 26 H7 HCA1 0.090 27 O7 OC311 -0.650 28 HO7 HCP1 0.420 29 C8 CC312 0.140 30 H8 HCA1 0.090 31 O8 OC311 -0.650 32 HO8 HCP1 0.420 33 C9 CC322 0.050 34 H91 HCA2 0.090 35 H92 HCA2 0.090 36 O9 OC311 -0.650 37 HO9 HCP1 0.420 38 [ bonds ] C1 O11 C1 O12 C2 O2 C2 C1 O2 HO2 C2 O6 C2 C3 C3 H31 C3 H32 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 N N HN N C C O C CT CT HT1 CT HT2 CT HT3 C5 C6 C6 H6 C6 C7 C7 O7 C7 H7 C6 O6 O7 HO7 C7 C8 C8 H8 C8 O8 O8 HO8 C8 C9 C9 H91 C9 H92 C9 O9 O9 HO9 [ impropers ] C CT N O N C C5 HN [ ANTR ] [ atoms ] C1 CG2R61 -0.115 0 H1 HGR61 0.115 1 C2 CG2R61 -0.115 2 H2 HGR61 0.115 3 C3 CG2R61 -0.115 4 H3 HGR61 0.115 5 C4 CG2R61 -0.115 6 H4 HGR61 0.115 7 C5 CG2R61 0.000 8 C6 CG2R61 -0.115 9 H6 HGR61 0.115 10 C7 CG2R61 0.000 11 C8 CG2R61 -0.115 12 H8 HGR61 0.115 13 C9 CG2R61 -0.115 14 H9 HGR61 0.115 15 C10 CG2R61 -0.115 16 H10 HGR61 0.115 17 C11 CG2R61 -0.115 18 H11 HGR61 0.115 19 C12 CG2R61 0.000 20 C13 CG2R61 -0.115 21 H13 HGR61 0.115 22 C14 CG2R61 0.000 23 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 C12 C13 C13 C14 C14 C1 C5 C14 C7 C12 C1 H1 C2 H2 C3 H3 C4 H4 C6 H6 C8 H8 C9 H9 C10 H10 C11 H11 C13 H13 [ AOBT ] [ atoms ] S1 SG3O2 0.560 0 N2 NG311 -0.600 1 H2 HGP1 0.370 2 O11 OG2P1 -0.430 3 O12 OG2P1 -0.430 4 C3 CG321 0.210 5 H31 HGA2 0.090 6 H32 HGA2 0.090 7 N4 NG311 -0.560 8 H4 HGPAM1 0.370 9 C5 CG2R61 0.050 10 C6 CG2R61 -0.115 11 H6 HGR61 0.115 12 C7 CG2R61 -0.115 13 H7 HGR61 0.115 14 C8 CG2R61 -0.115 15 H8 HGR61 0.115 16 C9 CG2R61 -0.115 17 H9 HGR61 0.115 18 C10 CG2R61 -0.115 19 H10 HGR61 0.115 20 CS CG331 0.010 21 HS1 HGA3 0.090 22 HS2 HGA3 0.090 23 HS3 HGA3 0.090 24 [ bonds ] S1 N2 N2 C3 C3 N4 N4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C10 H10 C5 C10 S1 O11 S1 O12 N2 H2 C3 H31 C3 H32 N4 H4 C6 H6 C7 H7 C8 H8 C9 H9 S1 CS CS HS1 CS HS2 CS HS3 [ AP2 ] [ atoms ] N NG2S0 -0.290 0 CA CG3C51 0.020 1 CB CG3C52 -0.180 2 CG CG3C52 -0.180 3 CD CG3C52 0.000 4 CY CG2O1 0.510 5 OY OG2D1 -0.510 6 C CG2O1 0.510 7 HA HGA1 0.090 8 HB1 HGA2 0.090 9 HB2 HGA2 0.090 10 HG1 HGA2 0.090 11 HG2 HGA2 0.090 12 HD1 HGA2 0.090 13 HD2 HGA2 0.090 14 CAY CG331 -0.270 15 HY1 HGA3 0.090 16 HY2 HGA3 0.090 17 HY3 HGA3 0.090 18 O OG2D1 -0.510 19 NT NG2S2 -0.620 20 HT1 HGP1 0.310 21 HT2 HGP1 0.310 22 [ bonds ] CY N CAY HY1 CAY HY2 CAY HY3 CY CAY N CA CA CB CB CG CG CD CD N HA CA HG1 CG HG2 CG HD1 CD HD2 CD HB1 CB HB2 CB C CA C NT NT HT1 NT HT2 C O CY OY [ impropers ] CY CAY N OY C CA NT O [ APPC ] [ atoms ] N NTL -0.600 0 C13 CTL5 -0.350 1 H13A HL 0.250 2 H13B HL 0.250 3 H13C HL 0.250 4 C14 CTL5 -0.350 5 H14A HL 0.250 6 H14B HL 0.250 7 H14C HL 0.250 8 C15 CTL5 -0.350 9 H15A HL 0.250 10 H15B HL 0.250 11 H15C HL 0.250 12 C12 CTL2 -0.100 13 H12A HL 0.250 14 H12B HL 0.250 15 C11 CTL2 -0.080 16 H11A HAL2 0.090 17 H11B HAL2 0.090 18 P PL 1.500 19 O13 O2L -0.780 20 O14 O2L -0.780 21 O11 OSLP -0.570 22 O12 OSLP -0.570 23 C1 CTL2 -0.080 24 HA HAL2 0.090 25 HB HAL2 0.090 26 C2 CTL1 0.170 27 HS HAL1 0.090 28 O21 OSL -0.490 29 C21 CL 0.900 30 O22 OBL -0.630 31 C22 CTL2 -0.220 32 H2R HAL2 0.090 33 H2S HAL2 0.090 34 C3 CTL2 0.080 35 HX HAL2 0.090 36 HY HAL2 0.090 37 O31 OSL -0.490 38 C31 CL 0.900 39 O32 OBL -0.630 40 C32 CTL2 -0.220 41 H2X HAL2 0.090 42 H2Y HAL2 0.090 43 C23 CTL2 -0.180 44 H3R HAL2 0.090 45 H3S HAL2 0.090 46 C24 CTL2 -0.180 47 H4R HAL2 0.090 48 H4S HAL2 0.090 49 C25 CTL2 -0.180 50 H5R HAL2 0.090 51 H5S HAL2 0.090 52 C26 CTL2 -0.180 53 H6R HAL2 0.090 54 H6S HAL2 0.090 55 C27 CTL2 -0.180 56 H7R HAL2 0.090 57 H7S HAL2 0.090 58 C28 CTL2 -0.180 59 H8R HAL2 0.090 60 H8S HAL2 0.090 61 C29 CTL2 -0.180 62 H9R HAL2 0.090 63 H9S HAL2 0.090 64 C210 CTL2 -0.180 65 H10R HAL2 0.090 66 H10S HAL2 0.090 67 C211 CTL2 -0.180 68 H11R HAL2 0.090 69 H11S HAL2 0.090 70 C212 CTL2 -0.180 71 H12R HAL2 0.090 72 H12S HAL2 0.090 73 C213 CTL1 -0.090 74 H13R HAL1 0.090 75 C216 CTL3 -0.270 76 H16R HAL3 0.090 77 H16S HAL3 0.090 78 H16T HAL3 0.090 79 C214 CTL2 -0.180 80 H14R HAL2 0.090 81 H14S HAL2 0.090 82 C215 CTL3 -0.270 83 H15R HAL3 0.090 84 H15S HAL3 0.090 85 H15T HAL3 0.090 86 C33 CTL2 -0.180 87 H3X HAL2 0.090 88 H3Y HAL2 0.090 89 C34 CTL2 -0.180 90 H4X HAL2 0.090 91 H4Y HAL2 0.090 92 C35 CTL2 -0.180 93 H5X HAL2 0.090 94 H5Y HAL2 0.090 95 C36 CTL2 -0.180 96 H6X HAL2 0.090 97 H6Y HAL2 0.090 98 C37 CTL2 -0.180 99 H7X HAL2 0.090 100 H7Y HAL2 0.090 101 C38 CTL2 -0.180 102 H8X HAL2 0.090 103 H8Y HAL2 0.090 104 C39 CTL2 -0.180 105 H9X HAL2 0.090 106 H9Y HAL2 0.090 107 C310 CTL2 -0.180 108 H10X HAL2 0.090 109 H10Y HAL2 0.090 110 C311 CTL2 -0.180 111 H11X HAL2 0.090 112 H11Y HAL2 0.090 113 C312 CTL2 -0.180 114 H12X HAL2 0.090 115 H12Y HAL2 0.090 116 C313 CTL2 -0.180 117 H13X HAL2 0.090 118 H13Y HAL2 0.090 119 C314 CTL2 -0.180 120 H14X HAL2 0.090 121 H14Y HAL2 0.090 122 C315 CTL2 -0.180 123 H15X HAL2 0.090 124 H15Y HAL2 0.090 125 C316 CTL3 -0.270 126 H16X HAL3 0.090 127 H16Y HAL3 0.090 128 H16Z HAL3 0.090 129 [ bonds ] N C13 N C14 N C15 C13 H13A C13 H13B C13 H13C C14 H14A C14 H14B C14 H14C C15 H15A C15 H15B C15 H15C N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C1 O11 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 C214 C213 C216 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 H15T C216 H16R C216 H16S C216 H16T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 H16Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ AR3P ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.020 1 C4' CG3C52 0.020 2 H11' HGA2 0.090 3 H12' HGA2 0.090 4 H41' HGA2 0.090 5 H42' HGA2 0.090 6 C2' CG3C51 0.140 7 H22' HGA1 0.090 8 O2' OG311 -0.650 9 H21' HGP1 0.420 10 C3' CG3C51 -0.090 11 H31' HGA1 0.090 12 O3' OG303 -0.400 13 P PG2 1.100 14 O1P OG2P1 -0.900 15 O2P OG2P1 -0.900 16 O3P OG2P1 -0.900 17 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' C1' H11' C1' H12' C2' O2' C2' H22' C3' H31' C4' H41' C4' H42' O2' H21' O3' P P O1P P O2P P O3P [ ARAO ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.020 1 H11' HGA2 0.090 2 H12' HGA2 0.090 3 C4' CG3C52 0.020 4 H41' HGA2 0.090 5 H42' HGA2 0.090 6 C2' CG3C51 0.140 7 H22' HGA1 0.090 8 O2' OG311 -0.650 9 H21' HGP1 0.420 10 C3' CG3C51 0.140 11 H31' HGA1 0.090 12 O3' OG311 -0.650 13 H32' HGP1 0.420 14 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' C1' H11' C1' H12' C2' O2' C2' H22' C3' H31' C4' H41' C4' H42' O2' H21' O3' H32' [ ARG ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2 -0.180 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 CG CT2 -0.180 7 HG1 HA2 0.090 8 HG2 HA2 0.090 9 CD CT2 0.200 10 HD1 HA2 0.090 11 HD2 HA2 0.090 12 NE NC2 -0.700 13 HE HC 0.440 14 CZ C 0.640 15 NH1 NC2 -0.800 16 HH11 HC 0.460 17 HH12 HC 0.460 18 NH2 NC2 -0.800 19 HH21 HC 0.460 20 HH22 HC 0.460 21 C C 0.510 22 O O -0.510 23 [ bonds ] CB CA CG CB CD CG NE CD CZ NE NH2 CZ N HN N CA C CA C +N CA HA CB HB1 CB HB2 CG HG1 CG HG2 CD HD1 CD HD2 NE HE NH1 HH11 NH1 HH12 NH2 HH21 NH2 HH22 O C CZ NH1 [ impropers ] N -C CA HN C CA +N O CZ NH1 NH2 NE NH1 HH11 HH12 CZ NH2 HH21 HH22 CZ [ cmap ] -C N CA C +N [ ARHM ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC331 -0.270 19 H61 HCA3 0.090 20 H62 HCA3 0.090 21 H63 HCA3 0.090 22 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 H63 C5 O5 [ ARIB ] [ atoms ] O4 OC3C51 -0.400 0 C1 CC3152 0.340 1 H1 HCA1 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C4 CC3153 0.110 5 H4 HCA1 0.090 6 C5 CC321 0.050 7 H51 HCA2 0.090 8 H52 HCA2 0.090 9 O5 OC311 -0.650 10 HO5 HCP1 0.420 11 C2 CC3151 0.140 12 H2 HCA1 0.090 13 O2 OC311 -0.650 14 HO2 HCP1 0.420 15 C3 CC3151 0.140 16 H3 HCA1 0.090 17 O3 OC311 -0.650 18 HO3 HCP1 0.420 19 [ bonds ] O4 C1 C1 H1 C1 O1 O1 HO1 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 C5 C4 O4 C5 H51 C5 H52 C5 O5 O5 HO5 [ ARIM ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C51 0.110 1 H12' HGA1 0.090 2 C4' CG3C52 0.020 3 H41' HGA2 0.090 4 H42' HGA2 0.090 5 C3' CG3C52 -0.180 6 H31' HGA2 0.090 7 H32' HGA2 0.090 8 C2' CG3C51 0.140 9 H22' HGA1 0.090 10 O2' OG311 -0.650 11 H21' HGP1 0.420 12 CG CG2R51 -0.050 13 HG HGR52 0.090 14 CD2 CG2R51 0.220 15 HD2 HGR52 0.100 16 ND1 NG2R51 -0.040 17 CE1 CG2R53 0.250 18 HE1 HGR52 0.130 19 NE2 NG2R50 -0.700 20 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' ND1 C2' O2' C1' H12' C2' H22' C3' H31' C3' H32' O2' H21' C4' H41' C4' H42' ND1 CE1 NE2 CD2 CG ND1 CE1 HE1 CD2 HD2 CG HG CG CD2 CE1 NE2 [ ARMO ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.020 1 H11' HGA2 0.090 2 H12' HGA2 0.090 3 C4' CG3C51 0.110 4 H42' HGA1 0.090 5 C2' CG3C51 0.140 6 H22' HGA1 0.090 7 O2' OG311 -0.650 8 H21' HGP1 0.420 9 C3' CG3C51 0.140 10 H31' HGA1 0.090 11 O3' OG311 -0.650 12 H32' HGP1 0.420 13 C5' CG331 -0.270 14 H51' HGA3 0.090 15 H52' HGA3 0.090 16 H53' HGA3 0.090 17 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' H11' C1' H12' C2' O2' C2' H22' O2' H21' C3' O3' O3' H32' C3' H31' C4' C5' C5' H51' C5' H52' C5' H53' C4' H42' [ ASN ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2 -0.180 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 CG CC 0.550 7 OD1 O -0.550 8 ND2 NH2 -0.620 9 HD21 H 0.320 10 HD22 H 0.300 11 C C 0.510 12 O O -0.510 13 [ bonds ] CB CA CG CB ND2 CG N HN N CA C CA C +N CA HA CB HB1 CB HB2 ND2 HD21 ND2 HD22 C O CG OD1 [ impropers ] N -C CA HN C CA +N O CG ND2 CB OD1 CG CB ND2 OD1 ND2 CG HD21 HD22 ND2 CG HD22 HD21 [ cmap ] -C N CA C +N [ ASPP ] ; protonated ASP [ atoms ] N NH1 -0.47 0 HN H 0.31 1 CA CT1 0.07 2 HA HB1 0.09 3 CB CT2 -0.21 4 HB1 HA2 0.09 5 HB2 HA2 0.09 6 CG CD 0.75 7 OD1 OB -0.55 8 OD2 OH1 -0.61 9 HD2 H 0.44 10 C C 0.51 11 O O -0.51 12 [ bonds ] CB CA CG CB OD2 CG OD2 HD2 N HN N CA C CA C +N CA HA CB HB1 CB HB2 O C CG OD1 [ impropers ] N -C CA HN C CA +N O CG CB OD2 OD1 [ cmap ] -C N CA C +N [ ASP ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2A -0.280 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 CG CC 0.620 7 OD1 OC -0.760 8 OD2 OC -0.760 9 C C 0.510 10 O O -0.510 11 [ bonds ] CB CA CG CB OD2 CG N HN N CA C CA C +N CA HA CB HB1 CB HB2 O C CG OD1 [ impropers ] N -C CA HN C CA +N O CG CB OD2 OD1 [ cmap ] -C N CA C +N [ ATAL ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC321 0.050 19 H61 HCA2 0.090 20 H62 HCA2 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 [ ATP ] [ atoms ] C4' CG3C51 0.110 0 H4' HGA1 0.090 1 O4' OG3C51 -0.400 2 C1' CG3C51 0.110 3 H1' HGA1 0.090 4 C5 CG2RC0 0.280 5 N7 NG2R50 -0.710 6 C8 CG2R53 0.340 7 H8 HGR52 0.120 8 N9 NG2R51 -0.050 9 N1 NG2R62 -0.740 10 C2 CG2R64 0.500 11 H2 HGR62 0.130 12 N3 NG2R62 -0.750 13 C4 CG2RC0 0.430 14 C6 CG2R64 0.460 15 N6 NG2S3 -0.770 16 H61 HGP4 0.380 17 H62 HGP4 0.380 18 C2' CG3C51 0.140 19 H2'' HGA1 0.090 20 O2' OG311 -0.650 21 H2' HGP1 0.420 22 C3' CG3C51 0.140 23 H3' HGA1 0.090 24 O3' OG311 -0.650 25 H3T HGP1 0.420 26 C5' CG321 -0.080 27 H5' HGA2 0.090 28 H5'' HGA2 0.090 29 O5' OG303 -0.620 30 PA PG1 1.500 31 O1A OG2P1 -0.820 32 O2A OG2P1 -0.820 33 O3A OG304 -0.740 34 PB PG1 1.500 35 O1B OG2P1 -0.820 36 O2B OG2P1 -0.820 37 O3B OG304 -0.860 38 PG PG2 1.100 39 O1G OG2P1 -0.900 40 O2G OG2P1 -0.900 41 O3G OG2P1 -0.900 42 [ bonds ] O5' C5' O5' PA PA O1A PA O2A PA O3A O3A PB PB O1B PB O2B PB O3B O3B PG PG O1G PG O2G PG O3G C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 N6 H61 N6 H62 C6 C5 C5 N7 C2' C3' C2' O2' O2' H2' C3' O3' O3' H3T C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C8 H8 C2 H2 N1 C6 N3 C2 C4 C5 N7 C8 [ impropers ] C6 C5 N1 N6 N6 H62 H61 C6 [ AXYF ] [ atoms ] O4 OC3C51 -0.400 0 C1 CC3152 0.340 1 H1 HCA1 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C4 CC3153 0.110 5 H4 HCA1 0.090 6 C5 CC321 0.050 7 H51 HCA2 0.090 8 H52 HCA2 0.090 9 O5 OC311 -0.650 10 HO5 HCP1 0.420 11 C2 CC3151 0.140 12 H2 HCA1 0.090 13 O2 OC311 -0.650 14 HO2 HCP1 0.420 15 C3 CC3151 0.140 16 H3 HCA1 0.090 17 O3 OC311 -0.650 18 HO3 HCP1 0.420 19 [ bonds ] O4 C1 C1 H1 C1 O1 O1 HO1 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 C5 C4 O4 C5 H51 C5 H52 C5 O5 O5 HO5 [ AXYL ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3263 0.020 4 H51 HCA2 0.090 5 H52 HCA2 0.090 6 O5 OC3C61 -0.400 7 C2 CC3161 0.140 8 H2 HCA1 0.090 9 O2 OC311 -0.650 10 HO2 HCP1 0.420 11 C3 CC3161 0.140 12 H3 HCA1 0.090 13 O3 OC311 -0.650 14 HO3 HCP1 0.420 15 C4 CC3161 0.140 16 H4 HCA1 0.090 17 O4 OC311 -0.650 18 HO4 HCP1 0.420 19 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H51 C5 H52 C5 O5 [ AZDO ] [ atoms ] N1 NG2R43 -0.540 0 H1 HGP1 0.360 1 C2 CG2R53 0.290 2 O2 OG2D1 -0.470 3 C3 CG3C41 -0.010 4 H31 HGA2 0.090 5 H32 HGA2 0.090 6 C4 CG3C41 0.010 7 H41 HGA2 0.090 8 H42 HGA2 0.090 9 [ bonds ] N1 H1 C2 O2 C3 H31 C3 H32 C4 H41 C4 H42 N1 C2 C2 C3 C3 C4 C4 N1 [ impropers ] C2 C3 N1 O2 [ AZUL ] [ atoms ] C1 CG2R51 -0.300 0 H1 HGR51 0.200 1 C2 CG2R51 -0.170 2 H2 HGR51 0.200 3 C3 CG2R51 -0.300 4 H3 HGR51 0.200 5 C4 CG2RC7 0.070 6 C5 CG2R71 -0.240 7 H5 HGR71 0.230 8 C6 CG2R71 -0.150 9 H6 HGR71 0.180 10 C7 CG2R71 -0.220 11 H7 HGR71 0.210 12 C8 CG2R71 -0.150 13 H8 HGR71 0.180 14 C9 CG2R71 -0.240 15 H9 HGR71 0.230 16 C10 CG2RC7 0.070 17 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C10 C1 C4 C10 C1 H1 C2 H2 C3 H3 C5 H5 C6 H6 C7 H7 C8 H8 C9 H9 [ B5NP ] [ atoms ] C5' CG321 -0.080 0 H51' HGA2 0.090 1 H52' HGA2 0.090 2 O5' OG303 -0.570 3 P PG1 1.500 4 O1P OG2P1 -0.780 5 O2P OG2P1 -0.780 6 O3' OG303 -0.570 7 C3' CG331 -0.170 8 H31' HGA3 0.090 9 H32' HGA3 0.090 10 H33' HGA3 0.090 11 C4 CG3C52 -0.180 12 H41 HGA2 0.090 13 H42 HGA2 0.090 14 C3 CG3C52 -0.180 15 H31 HGA2 0.090 16 H32 HGA2 0.090 17 C1 CG3RC1 0.000 18 C2 CG3C51 0.140 19 H21 HGA1 0.090 20 O3T OG311 -0.650 21 H3T HGP1 0.420 22 C5 CG3RC1 -0.090 23 H51 HGA1 0.090 24 C6 CG3C31 -0.180 25 H61 HGA2 0.090 26 H62 HGA2 0.090 27 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C1 C5 C6 C6 C1 C5 H51 C2 H21 C4 H42 C3 H31 C3 H32 C4 H41 C6 H61 C1 C5' C2 O3T C6 H62 C5' O5' O5' P P O1P P O2P P O3' O3' C3' C3' H31' C3' H32' C3' H33' C5' H51' C5' H52' O3T H3T [ B5SP ] [ atoms ] C1 CG3RC1 -0.090 0 H11 HGA1 0.090 1 C3 CG3C51 0.140 2 H31 HGA1 0.090 3 O3T OG311 -0.650 4 H3T HGP1 0.420 5 C6 CG3C31 -0.180 6 H61 HGA2 0.090 7 H62 HGA2 0.090 8 C4 CG3C52 -0.180 9 H41 HGA2 0.090 10 H42 HGA2 0.090 11 C5 CG3RC1 -0.090 12 H51 HGA1 0.090 13 C2 CG3C51 -0.090 14 H21 HGA1 0.090 15 C5' CG321 -0.080 16 H51' HGA2 0.090 17 H52' HGA2 0.090 18 O5' OG303 -0.570 19 P PG1 1.500 20 O1P OG2P1 -0.780 21 O2P OG2P1 -0.780 22 O3' OG303 -0.570 23 C3' CG331 -0.170 24 H31' HGA3 0.090 25 H32' HGA3 0.090 26 H33' HGA3 0.090 27 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C1 C5 C6 C6 C1 C2 C5' C4 H41 C4 H42 C5' H51' C1 H11 C5' H52' C6 H61 C6 H62 C2 H21 C5 H51 C3 H31 C3 O3T C5' O5' O5' P O3T H3T P O1P P O2P P O3' O3' C3' C3' H31' C3' H32' C3' H33' [ BAB1 ] [ atoms ] C3 CG311 0.140 0 O3 OG311 -0.650 1 H3' HGP1 0.420 2 H3 HGA1 0.090 3 C4 CG321 -0.180 4 H4A HGA2 0.090 5 H4B HGA2 0.090 6 C5 CG311 -0.090 7 H5 HGA1 0.090 8 C6 CG321 -0.180 9 H6A HGA2 0.090 10 H6B HGA2 0.090 11 C7 CG311 0.140 12 O7 OG311 -0.650 13 H7' HGP1 0.420 14 H7 HGA1 0.090 15 C8 CG311 -0.090 16 H8 HGA1 0.090 17 C14 CG3RC1 -0.090 18 H14 HGA1 0.090 19 C15 CG3C52 -0.180 20 H15A HGA2 0.090 21 H15B HGA2 0.090 22 C16 CG3C52 -0.180 23 H16A HGA2 0.090 24 H16B HGA2 0.090 25 C17 CG3C51 -0.090 26 H17 HGA1 0.090 27 C13 CG3RC1 0.000 28 C18 CG331 -0.270 29 H18A HGA3 0.090 30 H18B HGA3 0.090 31 H18C HGA3 0.090 32 C12 CG321 -0.180 33 H12A HGA2 0.090 34 H12B HGA2 0.090 35 C11 CG321 -0.180 36 H11A HGA2 0.090 37 H11B HGA2 0.090 38 C9 CG311 -0.090 39 H9 HGA1 0.090 40 C10 CG301 0.000 41 C19 CG331 -0.270 42 H19A HGA3 0.090 43 H19B HGA3 0.090 44 H19C HGA3 0.090 45 C1 CG321 -0.180 46 H1A HGA2 0.090 47 H1B HGA2 0.090 48 C2 CG321 -0.180 49 H2A HGA2 0.090 50 H2B HGA2 0.090 51 C20 CG311 -0.090 52 H20 HGA1 0.090 53 C21 CG331 -0.270 54 H21A HGA3 0.090 55 H21B HGA3 0.090 56 H21C HGA3 0.090 57 C22 CG321 -0.180 58 H22A HGA2 0.090 59 H22B HGA2 0.090 60 C23 CG321 -0.180 61 H23A HGA2 0.090 62 H23B HGA2 0.090 63 C24 CG2O1 0.510 64 O24 OG2D1 -0.510 65 N NG2S1 -0.470 66 HN HGP1 0.470 67 CC1 CG311 -0.190 68 HC1 HGA1 0.090 69 CA CG2O3 0.620 70 OA1 OG2D2 -0.760 71 OA2 OG2D2 -0.760 72 CC2 CG321 -0.180 73 HC2A HGA2 0.090 74 HC2B HGA2 0.090 75 CC3 CG321 -0.180 76 HC3A HGA2 0.090 77 HC3B HGA2 0.090 78 CG CG2O1 0.550 79 OG OG2D1 -0.550 80 NT NG2S2 -0.620 81 HT1 HGP1 0.320 82 HT2 HGP1 0.300 83 [ bonds ] C3 O3 C3 H3 O3 H3' C3 C4 C4 H4A C4 H4B C4 C5 C5 H5 C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C C10 C1 C1 H1A C1 H1B C1 C2 C2 H2A C2 H2B C2 C3 C5 C6 C6 H6A C6 H6B C6 C7 C7 H7 C7 O7 O7 H7' C7 C8 C8 H8 C8 C9 C9 H9 C9 C10 C8 C14 C14 H14 C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C C13 C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 C9 C14 C15 C15 H15A C15 H15B C15 C16 C16 H16A C16 H16B C16 C17 C17 H17 C17 C13 C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C C20 C22 C22 H22A C22 H22B C22 C23 C23 H23A C23 H23B C23 C24 C24 O24 C24 N N HN N CC1 CC1 HC1 CC1 CC2 CC1 CA CA OA1 CA OA2 CC2 HC2A CC2 HC2B CC2 CC3 CC3 HC3A CC3 HC3B CC3 CG CG OG CG NT NT HT1 NT HT2 [ impropers ] C24 C23 N O24 CA OA2 OA1 CC1 CG CC3 NT OG [ BAB2 ] [ atoms ] C3 CG311 0.140 0 O3 OG311 -0.650 1 H3' HGP1 0.420 2 H3 HGA1 0.090 3 C4 CG321 -0.180 4 H4A HGA2 0.090 5 H4B HGA2 0.090 6 C5 CG311 -0.090 7 H5 HGA1 0.090 8 C6 CG321 -0.180 9 H6A HGA2 0.090 10 H6B HGA2 0.090 11 C7 CG311 0.140 12 O7 OG311 -0.650 13 H7' HGP1 0.420 14 H7 HGA1 0.090 15 C8 CG311 -0.090 16 H8 HGA1 0.090 17 C14 CG3RC1 -0.090 18 H14 HGA1 0.090 19 C15 CG3C52 -0.180 20 H15A HGA2 0.090 21 H15B HGA2 0.090 22 C16 CG3C52 -0.180 23 H16A HGA2 0.090 24 H16B HGA2 0.090 25 C17 CG3C51 -0.090 26 H17 HGA1 0.090 27 C13 CG3RC1 0.000 28 C18 CG331 -0.270 29 H18A HGA3 0.090 30 H18B HGA3 0.090 31 H18C HGA3 0.090 32 C12 CG321 -0.180 33 H12A HGA2 0.090 34 H12B HGA2 0.090 35 C11 CG321 -0.180 36 H11A HGA2 0.090 37 H11B HGA2 0.090 38 C9 CG311 -0.090 39 H9 HGA1 0.090 40 C10 CG301 0.000 41 C19 CG331 -0.270 42 H19A HGA3 0.090 43 H19B HGA3 0.090 44 H19C HGA3 0.090 45 C1 CG321 -0.180 46 H1A HGA2 0.090 47 H1B HGA2 0.090 48 C2 CG321 -0.180 49 H2A HGA2 0.090 50 H2B HGA2 0.090 51 C20 CG311 -0.090 52 H20 HGA1 0.090 53 C21 CG331 -0.270 54 H21A HGA3 0.090 55 H21B HGA3 0.090 56 H21C HGA3 0.090 57 C22 CG321 -0.180 58 H22A HGA2 0.090 59 H22B HGA2 0.090 60 C23 CG321 -0.180 61 H23A HGA2 0.090 62 H23B HGA2 0.090 63 C24 CG2O1 0.510 64 O24 OG2D1 -0.510 65 N NG2S1 -0.470 66 HN HGP1 0.470 67 CC1 CG311 -0.190 68 HC1 HGA1 0.090 69 CA CG2O3 0.620 70 OA1 OG2D2 -0.760 71 OA2 OG2D2 -0.760 72 CC2 CG321 -0.180 73 HC2A HGA2 0.090 74 HC2B HGA2 0.090 75 CC3 CG321 -0.180 76 HC3A HGA2 0.090 77 HC3B HGA2 0.090 78 CG CG2O1 0.550 79 OG OG2D1 -0.550 80 NT NG2S2 -0.620 81 HT1 HGP1 0.320 82 HT2 HGP1 0.300 83 [ bonds ] C3 O3 C3 H3 O3 H3' C3 C4 C4 H4A C4 H4B C4 C5 C5 H5 C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C C10 C1 C1 H1A C1 H1B C1 C2 C2 H2A C2 H2B C2 C3 C5 C6 C6 H6A C6 H6B C6 C7 C7 H7 C7 O7 O7 H7' C7 C8 C8 H8 C8 C9 C9 H9 C9 C10 C8 C14 C14 H14 C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C C13 C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 C9 C14 C15 C15 H15A C15 H15B C15 C16 C16 H16A C16 H16B C16 C17 C17 H17 C17 C13 C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C C20 C22 C22 H22A C22 H22B C22 C23 C23 H23A C23 H23B C23 C24 C24 O24 C24 N N HN N CC1 CC1 HC1 CC1 CC2 CC1 CA CA OA1 CA OA2 CC2 HC2A CC2 HC2B CC2 CC3 CC3 HC3A CC3 HC3B CC3 CG CG OG CG NT NT HT1 NT HT2 [ impropers ] C24 C23 N O24 CA OA2 OA1 CC1 CG CC3 NT OG [ BALD ] [ atoms ] HA HGR52 0.080 0 C CG2O4 0.240 1 O OG2D1 -0.410 2 CG CG2R61 0.090 3 CD1 CG2R61 -0.115 4 HD1 HGR61 0.115 5 CE1 CG2R61 -0.115 6 HE1 HGR61 0.115 7 CZ CG2R61 -0.115 8 HZ HGR61 0.115 9 CD2 CG2R61 -0.115 10 HD2 HGR61 0.115 11 CE2 CG2R61 -0.115 12 HE2 HGR61 0.115 13 [ bonds ] HA C C CG CG CD1 CG CD2 CD1 HD1 CD2 HD2 CD1 CE1 CD2 CE2 CE1 HE1 CE2 HE2 CE1 CZ CE2 CZ CZ HZ C O [ impropers ] C CG O HA [ BALL ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC321 0.050 19 H61 HCA2 0.090 20 H62 HCA2 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 [ BALT ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC321 0.050 19 H61 HCA2 0.090 20 H62 HCA2 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 [ BAM1 ] [ atoms ] C12 CG321 -0.180 0 H12A HGA2 0.090 1 H12B HGA2 0.090 2 C11 CG321 -0.180 3 H11A HGA2 0.090 4 H11B HGA2 0.090 5 C9 CG321 -0.180 6 H9A HGA2 0.090 7 H9B HGA2 0.090 8 C8 CG321 -0.180 9 H8A HGA2 0.090 10 H8B HGA2 0.090 11 C14 CG3RC1 -0.090 12 H14 HGA1 0.090 13 C13 CG3RC1 0.000 14 C15 CG3C52 -0.180 15 H15A HGA2 0.090 16 H15B HGA2 0.090 17 C16 CG3C52 -0.180 18 H16A HGA2 0.090 19 H16B HGA2 0.090 20 C17 CG3C51 -0.090 21 H17 HGA1 0.090 22 C18 CG331 -0.270 23 H18A HGA3 0.090 24 H18B HGA3 0.090 25 H18C HGA3 0.090 26 C20 CG311 -0.090 27 H20 HGA1 0.090 28 C21 CG331 -0.270 29 H21A HGA3 0.090 30 H21B HGA3 0.090 31 H21C HGA3 0.090 32 C22 CG331 -0.270 33 H22A HGA3 0.090 34 H22B HGA3 0.090 35 H22C HGA3 0.090 36 [ bonds ] C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 C9 C9 H9A C9 H9B C9 C8 C8 H8A C8 H8B C8 C14 C14 H14 C14 C13 C14 C15 C15 H15A C15 H15B C15 C16 C16 H16A C16 H16B C16 C17 C17 H17 C17 C13 C13 C12 C13 C18 C18 H18A C18 H18B C18 H18C C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C C20 C22 C22 H22A C22 H22B C22 H22C [ BAMI ] [ atoms ] C1 CG2R61 -0.115 0 H2 HGR61 0.115 1 C3 CG2R61 -0.115 2 H4 HGR61 0.115 3 C5 CG2R61 -0.115 4 H6 HGR61 0.115 5 C7 CG2R61 -0.115 6 H8 HGR61 0.115 7 C9 CG2R61 -0.115 8 H10 HGR61 0.115 9 C11 CG2R61 0.190 10 C12 CG2N2 0.730 11 N13 NG2P1 -0.600 12 H14 HGP2 0.320 13 H15 HGP2 0.320 14 N16 NG2P1 -0.600 15 H17 HGP2 0.320 16 H18 HGP2 0.320 17 [ bonds ] C1 H2 C1 C3 C3 H4 C3 C5 C5 H6 C1 C7 C7 H8 C7 C9 C9 H10 C11 C5 C11 C12 C11 C9 C12 N13 N13 H14 N13 H15 C12 N16 N16 H17 N16 H18 [ impropers ] C12 N13 N16 C11 [ BAR ] [ atoms ] BAR BAR 2.000 0 [ BARB ] [ atoms ] O4 OC3C51 -0.400 0 C1 CC3152 0.340 1 H1 HCA1 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C4 CC3153 0.110 5 H4 HCA1 0.090 6 C5 CC321 0.050 7 H51 HCA2 0.090 8 H52 HCA2 0.090 9 O5 OC311 -0.650 10 HO5 HCP1 0.420 11 C2 CC3151 0.140 12 H2 HCA1 0.090 13 O2 OC311 -0.650 14 HO2 HCP1 0.420 15 C3 CC3151 0.140 16 H3 HCA1 0.090 17 O3 OC311 -0.650 18 HO3 HCP1 0.420 19 [ bonds ] O4 C1 C1 H1 C1 O1 O1 HO1 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 C5 C4 O4 C5 H51 C5 H52 C5 O5 O5 HO5 [ BBEN ] [ atoms ] CG CG2R61 0.000 0 CD1 CG2R61 -0.115 1 HD1 HGR61 0.115 2 CD2 CG2R61 -0.115 3 HD2 HGR61 0.115 4 CE1 CG2R61 -0.115 5 HE1 HGR61 0.115 6 CE2 CG2R61 -0.115 7 HE2 HGR61 0.115 8 CZ CG2R61 -0.115 9 HZ HGR61 0.115 10 C1 CG321 -0.180 11 H11 HGA2 0.090 12 H12 HGA2 0.090 13 C2 CG321 -0.180 14 H21 HGA2 0.090 15 H22 HGA2 0.090 16 C3 CG321 -0.180 17 H31 HGA2 0.090 18 H32 HGA2 0.090 19 C4 CG331 -0.270 20 H41 HGA3 0.090 21 H42 HGA3 0.090 22 H43 HGA3 0.090 23 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 CG C1 C1 C2 C2 C3 C3 C4 CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ C1 H11 C1 H12 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C4 H43 [ BCA ] [ atoms ] CG1 CG2R67 0.000 0 CG2 CG2R67 0.000 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.115 6 HE1 HGR61 0.115 7 CE2 CG2R61 -0.115 8 HE2 HGR61 0.115 9 CD3 CG2R61 -0.115 10 HD3 HGR61 0.115 11 CD4 CG2R61 -0.115 12 HD4 HGR61 0.115 13 CE3 CG2R61 -0.115 14 HE3 HGR61 0.115 15 CE4 CG2R61 -0.115 16 HE4 HGR61 0.115 17 CZ1 CG2R61 -0.100 18 C1 CG2O3 0.620 19 O1A OG2D2 -0.760 20 O1B OG2D2 -0.760 21 CZ2 CG2R61 -0.100 22 C2 CG2O3 0.620 23 O2A OG2D2 -0.760 24 O2B OG2D2 -0.760 25 [ bonds ] CD1 CG1 CG1 CD2 CG1 CG2 CD2 CE2 CE2 CZ1 CZ1 CE1 CE1 CD1 CG2 CD3 CD3 CE3 CE3 CZ2 CZ2 CE4 CE4 CD4 CD4 CG2 CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CD3 HD3 CD4 HD4 CE3 HE3 CE4 HE4 CZ1 C1 C1 O1A C1 O1B CZ2 C2 C2 O2A C2 O2B [ impropers ] C1 O1B O1A CZ1 C2 O2B O2A CZ2 [ BDEO ] [ atoms ] O4 OC3C51 -0.400 0 C1 CC3152 0.340 1 H1 HCA1 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C4 CC3153 0.110 5 H4 HCA1 0.090 6 C5 CC321 0.050 7 H51 HCA2 0.090 8 H52 HCA2 0.090 9 O5 OC311 -0.650 10 HO5 HCP1 0.420 11 C2 CC3251 -0.180 12 H21 HCA2 0.090 13 H22 HCA2 0.090 14 C3 CC3151 0.140 15 H3 HCA1 0.090 16 O3 OC311 -0.650 17 HO3 HCP1 0.420 18 [ bonds ] O4 C1 C1 H1 C1 O1 O1 HO1 C1 C2 C2 H21 C2 H22 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 C4 C5 C5 H51 C5 H52 C5 O5 O5 HO5 [ BDFD ] [ atoms ] CG CG2R61 -0.115 0 HG HGR61 0.115 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.240 6 HE1 HGR61 0.260 7 CE2 CG2R61 -0.240 8 HE2 HGR61 0.260 9 CZ CG2R61 -0.360 10 CF CG312 0.240 11 F1 FGA2 -0.280 12 F2 FGA2 -0.280 13 P1 PG2 2.000 14 O2 OG2P1 -1.120 15 O3 OG2P1 -1.120 16 O4 OG2P1 -1.120 17 [ bonds ] CG CD1 CG CD2 CD1 CE1 CD2 CE2 CE1 CZ CE2 CZ CZ CF CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CF F1 CF F2 CF P1 P1 O2 P1 O3 P1 O4 [ BDFP ] [ atoms ] CG CG2R61 -0.115 0 HG HGR61 0.115 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.210 6 HE1 HGR61 0.240 7 CE2 CG2R61 -0.210 8 HE2 HGR61 0.240 9 CZ CG2R61 -0.400 10 CF CG312 0.210 11 F1 FGA2 -0.170 12 F2 FGA2 -0.170 13 P1 PG1 1.430 14 O2 OG311 -0.720 15 H2 HGP1 0.360 16 O3 OG2P1 -0.800 17 O4 OG2P1 -0.800 18 [ bonds ] CG CD1 CG CD2 CD1 CE1 CD2 CE2 CE1 CZ CE2 CZ CZ CF CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CF F1 CF F2 CF P1 P1 O2 P1 O3 P1 O4 O2 H2 [ BENZ ] [ atoms ] CG CG2R61 -0.115 0 HG HGR61 0.115 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.115 6 HE1 HGR61 0.115 7 CE2 CG2R61 -0.115 8 HE2 HGR61 0.115 9 CZ CG2R61 -0.115 10 HZ HGR61 0.115 11 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ [ BEON ] [ atoms ] C1 CG331 -0.230 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 C2 CG2O5 0.380 4 O2 OG2D3 -0.460 5 C3 CG2DC1 -0.110 6 H3 HGA4 0.150 7 C4 CG2DC3 -0.420 8 H41 HGA5 0.210 9 H42 HGA5 0.210 10 [ bonds ] C1 H11 C1 H12 C1 H13 C1 C2 C2 O2 C2 C3 C3 H3 C3 C4 C4 H41 C4 H42 [ impropers ] C2 C3 C1 O2 [ BF6 ] [ atoms ] CG1 CG2R67 0.000 0 CG2 CG2R67 0.000 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.115 6 HE1 HGR61 0.115 7 CE2 CG2R61 -0.115 8 HE2 HGR61 0.115 9 CZ1 CG2R61 0.000 10 CD3 CG2R61 -0.115 11 HD3 HGR61 0.115 12 CD4 CG2R61 -0.115 13 HD4 HGR61 0.115 14 CE3 CG2R61 -0.115 15 HE3 HGR61 0.115 16 CE4 CG2R61 -0.115 17 HE4 HGR61 0.115 18 CZ2 CG2R61 0.000 19 C1 CG2O5 0.380 20 O1 OG2D3 -0.480 21 C2 CG311 0.170 22 H2 HGA1 0.090 23 O2A OG311 -0.600 24 H2A HGP1 0.320 25 O2B OG312 -0.880 26 C3 CG2O5 0.380 27 O3 OG2D3 -0.480 28 C4 CG311 0.170 29 H4 HGA1 0.090 30 O4A OG311 -0.600 31 H4A HGP1 0.320 32 O4B OG312 -0.880 33 [ bonds ] CD1 CG1 CG1 CD2 CG1 CG2 CD2 CE2 CE2 CZ1 CZ1 CE1 CE1 CD1 CG2 CD3 CD3 CE3 CE3 CZ2 CZ2 CE4 CE4 CD4 CD4 CG2 CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CD3 HD3 CD4 HD4 CE3 HE3 CE4 HE4 CZ1 C1 C1 O1 C1 C2 C2 H2 C2 O2A O2A H2A C2 O2B CZ2 C3 C3 O3 C3 C4 C4 H4 C4 O4A O4A H4A C4 O4B [ impropers ] C1 CZ1 C2 O1 C3 CZ2 C4 O3 [ BF7 ] [ atoms ] CG1 CG2R67 0.000 0 CG2 CG2R67 0.000 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.115 6 HE1 HGR61 0.115 7 CE2 CG2R61 -0.115 8 HE2 HGR61 0.115 9 CZ1 CG2R61 0.000 10 CD3 CG2R61 -0.115 11 HD3 HGR61 0.115 12 CD4 CG2R61 -0.115 13 HD4 HGR61 0.115 14 CE3 CG2R61 -0.115 15 HE3 HGR61 0.115 16 CE4 CG2R61 -0.115 17 HE4 HGR61 0.115 18 CZ2 CG2R61 0.000 19 C1 CG2O5 0.380 20 O1 OG2D3 -0.480 21 C2 CG2O3 0.620 22 O2A OG2D2 -0.760 23 O2B OG2D2 -0.760 24 C3 CG2O5 0.380 25 O3 OG2D3 -0.480 26 C4 CG2O3 0.620 27 O4A OG2D2 -0.760 28 O4B OG2D2 -0.760 29 [ bonds ] CD1 CG1 CG1 CD2 CG1 CG2 CD2 CE2 CE2 CZ1 CZ1 CE1 CE1 CD1 CG2 CD3 CD3 CE3 CE3 CZ2 CZ2 CE4 CE4 CD4 CD4 CG2 CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CD3 HD3 CD4 HD4 CE3 HE3 CE4 HE4 CZ1 C1 CZ2 C3 C1 O1 C1 C2 C2 O2A C2 O2B C3 O3 C3 C4 C4 O4A C4 O4B [ impropers ] C1 C2 CZ1 O1 C2 O2B O2A C1 C3 C4 CZ2 O3 C4 O4B O4A C3 [ BFL ] [ atoms ] CG1 CG2R67 0.000 0 CG2 CG2R67 0.000 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.115 6 HE1 HGR61 0.115 7 CE2 CG2R61 -0.115 8 HE2 HGR61 0.115 9 CZ1 CG2R61 -0.115 10 HZ1 HGR61 0.115 11 CD3 CG2R61 -0.115 12 HD3 HGR61 0.115 13 CD4 CG2R61 -0.115 14 HD4 HGR61 0.115 15 CE3 CG2R61 -0.115 16 HE3 HGR61 0.115 17 CE4 CG2R61 -0.115 18 HE4 HGR61 0.115 19 CZ2 CG2R61 -0.115 20 HZ2 HGR61 0.115 21 [ bonds ] CD1 CG1 CG1 CD2 CG1 CG2 CD2 CE2 CE2 CZ1 CZ1 CE1 CE1 CD1 CG2 CD3 CD3 CE3 CE3 CZ2 CZ2 CE4 CE4 CD4 CD4 CG2 CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CD3 HD3 CD4 HD4 CE3 HE3 CE4 HE4 CZ1 HZ1 CZ2 HZ2 [ BFRU ] [ atoms ] O5 OC3C51 -0.400 0 C2 CC3051 0.430 1 O2 OC311 -0.650 2 HO2 HCP1 0.420 3 C5 CC3153 0.110 4 H5 HCA1 0.090 5 C6 CC321 0.050 6 H61 HCA2 0.090 7 H62 HCA2 0.090 8 O6 OC311 -0.650 9 HO6 HCP1 0.420 10 C1 CC321 0.050 11 H11 HCA2 0.090 12 H12 HCA2 0.090 13 O1 OC311 -0.650 14 HO1 HCP1 0.420 15 C3 CC3151 0.140 16 H3 HCA1 0.090 17 O3 OC311 -0.650 18 HO3 HCP1 0.420 19 C4 CC3151 0.140 20 H4 HCA1 0.090 21 O4 OC311 -0.650 22 HO4 HCP1 0.420 23 [ bonds ] O5 C2 C2 C1 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C5 O5 C6 H61 C6 H62 C6 O6 O6 HO6 C1 H11 C1 H12 C1 O1 O1 HO1 [ BFUC ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC331 -0.270 19 H61 HCA3 0.090 20 H62 HCA3 0.090 21 H63 HCA3 0.090 22 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 H63 C5 O5 [ BGAL ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC321 0.050 19 H61 HCA2 0.090 20 H62 HCA2 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 [ BGALNA ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.070 7 H2 HCA1 0.090 8 N NC2D1 -0.470 9 HN HCP1 0.310 10 C CC2O1 0.510 11 O OC2D1 -0.510 12 CT CC331 -0.270 13 HT1 HCA3 0.090 14 HT2 HCA3 0.090 15 HT3 HCA3 0.090 16 C3 CC3161 0.140 17 H3 HCA1 0.090 18 O3 OC311 -0.650 19 HO3 HCP1 0.420 20 C4 CC3161 0.140 21 H4 HCA1 0.090 22 O4 OC311 -0.650 23 HO4 HCP1 0.420 24 C6 CC321 0.050 25 H61 HCA2 0.090 26 H62 HCA2 0.090 27 O6 OC311 -0.650 28 HO6 HCP1 0.420 29 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 N N HN C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 N C C O C CT CT HT1 CT HT2 CT HT3 [ impropers ] C CT N O N C C2 HN [ BGLC ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC321 0.050 19 H61 HCA2 0.090 20 H62 HCA2 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 [ BGLCA ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC2O2 0.520 19 O61 OC2D2 -0.760 20 O62 OC2D2 -0.760 21 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 C6 O62 C5 O5 [ impropers ] C6 C5 O62 O61 [ BGLCA0 ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC2O2 0.000 19 O61 OC2D2 0.000 20 O62 OC2D2 0.000 21 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 C6 O62 C5 O5 [ impropers ] C6 C5 O62 O61 [ BGLCN0 ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 -0.090 7 H2 HCA1 0.090 8 N NC2D1 0.000 9 HN HCP1 0.000 10 C CC2O1 0.000 11 O OC2D1 0.000 12 CT CC331 -0.270 13 HT1 HCA3 0.090 14 HT2 HCA3 0.090 15 HT3 HCA3 0.090 16 C3 CC3161 0.140 17 H3 HCA1 0.090 18 O3 OC311 -0.650 19 HO3 HCP1 0.420 20 C4 CC3161 0.140 21 H4 HCA1 0.090 22 O4 OC311 -0.650 23 HO4 HCP1 0.420 24 C6 CC321 0.050 25 H61 HCA2 0.090 26 H62 HCA2 0.090 27 O6 OC311 -0.650 28 HO6 HCP1 0.420 29 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 N N HN C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 N C C O C CT CT HT1 CT HT2 CT HT3 [ impropers ] C CT N O N C C2 HN [ BGLCNA ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.070 7 H2 HCA1 0.090 8 N NC2D1 -0.470 9 HN HCP1 0.310 10 C CC2O1 0.510 11 O OC2D1 -0.510 12 CT CC331 -0.270 13 HT1 HCA3 0.090 14 HT2 HCA3 0.090 15 HT3 HCA3 0.090 16 C3 CC3161 0.140 17 H3 HCA1 0.090 18 O3 OC311 -0.650 19 HO3 HCP1 0.420 20 C4 CC3161 0.140 21 H4 HCA1 0.090 22 O4 OC311 -0.650 23 HO4 HCP1 0.420 24 C6 CC321 0.050 25 H61 HCA2 0.090 26 H62 HCA2 0.090 27 O6 OC311 -0.650 28 HO6 HCP1 0.420 29 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 N N HN C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 N C C O C CT CT HT1 CT HT2 CT HT3 [ impropers ] C CT N O N C C2 HN [ BGUL ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC321 0.050 19 H61 HCA2 0.090 20 H62 HCA2 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 [ BIDO ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC321 0.050 19 H61 HCA2 0.090 20 H62 HCA2 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 [ BIDOA ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC2O2 0.520 19 O61 OC2D2 -0.760 20 O62 OC2D2 -0.760 21 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 C6 O62 C5 O5 [ BLYF ] [ atoms ] O4 OC3C51 -0.400 0 C1 CC3152 0.340 1 H1 HCA1 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C4 CC3153 0.110 5 H4 HCA1 0.090 6 C5 CC321 0.050 7 H51 HCA2 0.090 8 H52 HCA2 0.090 9 O5 OC311 -0.650 10 HO5 HCP1 0.420 11 C2 CC3151 0.140 12 H2 HCA1 0.090 13 O2 OC311 -0.650 14 HO2 HCP1 0.420 15 C3 CC3151 0.140 16 H3 HCA1 0.090 17 O3 OC311 -0.650 18 HO3 HCP1 0.420 19 [ bonds ] O4 C1 C1 H1 C1 O1 O1 HO1 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 C5 C4 O4 C5 H51 C5 H52 C5 O5 O5 HO5 [ BMAN ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC321 0.050 19 H61 HCA2 0.090 20 H62 HCA2 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 [ BMPD ] [ atoms ] CG CG2R61 -0.115 0 HG HGR61 0.115 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.240 6 HE1 HGR61 0.260 7 CE2 CG2R61 -0.240 8 HE2 HGR61 0.260 9 CZ CG2R61 -0.450 10 CH CG321 -0.280 11 HH1 HGA2 0.090 12 HH2 HGA2 0.090 13 P1 PG2 1.900 14 O2 OG2P1 -1.130 15 O3 OG2P1 -1.130 16 O4 OG2P1 -1.130 17 [ bonds ] CG CD1 CG CD2 CD1 CE1 CD2 CE2 CE1 CZ CE2 CZ CZ CH CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CH HH1 CH HH2 CH P1 P1 O2 P1 O3 P1 O4 [ BMPH ] [ atoms ] CG CG2R61 -0.115 0 HG HGR61 0.115 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.210 6 HE1 HGR61 0.240 7 CE2 CG2R61 -0.210 8 HE2 HGR61 0.240 9 CZ CG2R61 -0.440 10 CH CG321 -0.180 11 HH1 HGA2 0.090 12 HH2 HGA2 0.090 13 P1 PG1 1.530 14 O2 OG311 -0.790 15 H2 HGP1 0.360 16 O3 OG2P1 -0.860 17 O4 OG2P1 -0.860 18 [ bonds ] CG CD1 CG CD2 CD1 CE1 CD2 CE2 CE1 CZ CE2 CZ CZ CH CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CH HH1 CH HH2 CH P1 P1 O2 P1 O3 P1 O4 O2 H2 [ BNE5AC ] [ atoms ] C1 CC2O2 0.300 0 O11 OC2D2 -0.600 1 O12 OC2D2 -0.600 2 C2 CC3062 0.330 3 O2 OC311 -0.650 4 HO2 HCP1 0.420 5 C6 CC3163 0.110 6 H6 HCA1 0.090 7 O6 OC3C61 -0.400 8 C3 CC3261 -0.180 9 H31 HCA2 0.090 10 H32 HCA2 0.090 11 C4 CC3161 0.140 12 H4 HCA1 0.090 13 O4 OC311 -0.650 14 HO4 HCP1 0.420 15 C5 CC3161 0.070 16 H5 HCA1 0.090 17 N NC2D1 -0.470 18 HN HCP1 0.310 19 C CC2O1 0.510 20 O OC2D1 -0.510 21 CT CC331 -0.270 22 HT1 HCA3 0.090 23 HT2 HCA3 0.090 24 HT3 HCA3 0.090 25 C7 CC312 0.140 26 H7 HCA1 0.090 27 O7 OC311 -0.650 28 HO7 HCP1 0.420 29 C8 CC312 0.140 30 H8 HCA1 0.090 31 O8 OC311 -0.650 32 HO8 HCP1 0.420 33 C9 CC322 0.050 34 H91 HCA2 0.090 35 H92 HCA2 0.090 36 O9 OC311 -0.650 37 HO9 HCP1 0.420 38 [ bonds ] C1 O11 C1 O12 C2 O2 C2 C1 O2 HO2 C2 O6 C2 C3 C3 H31 C3 H32 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 N N HN N C C O C CT CT HT1 CT HT2 CT HT3 C5 C6 C6 H6 C6 C7 C7 O7 C7 H7 C6 O6 O7 HO7 C7 C8 C8 H8 C8 O8 O8 HO8 C8 C9 C9 H91 C9 H92 C9 O9 O9 HO9 [ impropers ] C CT N O N C C5 HN [ BPET ] [ atoms ] C1 CG331 -0.170 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 O2 OG303 -0.570 4 P3 PG1 1.500 5 O31 OG2P1 -0.780 6 O32 OG2P1 -0.780 7 O4 OG303 -0.570 8 C5 CG321 -0.080 9 H51 HGA2 0.090 10 H52 HGA2 0.090 11 C6 CG321 -0.080 12 H61 HGA2 0.090 13 H62 HGA2 0.090 14 O7 OG303 -0.570 15 P8 PG1 1.500 16 O81 OG2P1 -0.780 17 O82 OG2P1 -0.780 18 O9 OG303 -0.570 19 C10 CG331 -0.170 20 H101 HGA3 0.090 21 H102 HGA3 0.090 22 H103 HGA3 0.090 23 [ bonds ] C1 O2 O2 P3 P3 O4 O4 C5 C5 C6 C6 O7 O7 P8 P8 O9 O9 C10 P3 O31 P3 O32 P8 O81 P8 O82 C1 H11 C1 H12 C1 H13 C5 H51 C5 H52 C6 H61 C6 H62 C10 H101 C10 H102 C10 H103 [ BPIP ] [ atoms ] CB CG324 0.150 0 HB1 HGA2 0.090 1 HB2 HGA2 0.090 2 N1 NG3P1 -0.400 3 H1 HGP2 0.320 4 C2 CG324 0.150 5 H21 HGA2 0.090 6 H22 HGA2 0.090 7 C6 CG324 0.150 8 H61 HGA2 0.090 9 H62 HGA2 0.090 10 C3 CG321 -0.180 11 H31 HGA2 0.090 12 H32 HGA2 0.090 13 C4 CG321 -0.180 14 H41 HGA2 0.090 15 H42 HGA2 0.090 16 C5 CG321 -0.180 17 H51 HGA2 0.090 18 H52 HGA2 0.090 19 CZ CG2R61 0.090 20 CD1 CG2R61 -0.115 21 HD1 HGR61 0.115 22 CD2 CG2R61 -0.115 23 HD2 HGR61 0.115 24 CE1 CG2R61 -0.115 25 HE1 HGR61 0.115 26 CE2 CG2R61 -0.115 27 HE2 HGR61 0.115 28 CP CG2R61 -0.115 29 HP HGR61 0.115 30 [ bonds ] N1 H1 N1 C2 C2 H21 C2 H22 C2 C3 C3 H31 C3 H32 C3 C4 C4 H41 C4 H42 C4 C5 C5 H51 C5 H52 C5 C6 C6 H61 C6 H62 C6 N1 N1 CB CB HB1 CB HB2 CB CZ CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CZ CD2 CD2 HD2 CD2 CE2 CE2 HE2 CE1 CP CP HP CP CE2 [ BPNP ] [ atoms ] C2 CG3C51 0.010 0 H21 HGA1 0.090 1 O3' OG303 -0.570 2 P PG1 1.500 3 O1P OG2P1 -0.780 4 O2P OG2P1 -0.780 5 O5' OG303 -0.570 6 C5' CG331 -0.170 7 H51' HGA3 0.090 8 H52' HGA3 0.090 9 H53' HGA3 0.090 10 C4 CG3C52 -0.180 11 H41 HGA2 0.090 12 H42 HGA2 0.090 13 C3 CG3C52 -0.180 14 H31 HGA2 0.090 15 H32 HGA2 0.090 16 C1 CG3RC1 -0.090 17 H11 HGA1 0.090 18 C5 CG3RC1 -0.090 19 H51 HGA1 0.090 20 C6 CG3C31 -0.180 21 H61 HGA2 0.090 22 H62 HGA2 0.090 23 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C1 C5 C6 C6 C1 C5 H51 C2 H21 C4 H42 C3 H31 C3 H32 C4 H41 C6 H61 C1 H11 C6 H62 C2 O3' O3' P P O1P P O2P P O5' O5' C5' C5' H51' C5' H52' C5' H53' [ BPSP ] [ atoms ] C1 CG3RC1 -0.090 0 H11 HGA1 0.090 1 C2 CG3C52 -0.180 2 H21 HGA2 0.090 3 H22 HGA2 0.090 4 C6 CG3C31 -0.180 5 H61 HGA2 0.090 6 H62 HGA2 0.090 7 C4 CG3C52 -0.180 8 H41 HGA2 0.090 9 H42 HGA2 0.090 10 C5 CG3RC1 -0.090 11 H51 HGA1 0.090 12 C3 CG3C51 0.010 13 H31 HGA1 0.090 14 O3' OG303 -0.570 15 P PG1 1.500 16 O1P OG2P1 -0.780 17 O2P OG2P1 -0.780 18 O5' OG303 -0.570 19 C5' CG331 -0.170 20 H51' HGA3 0.090 21 H52' HGA3 0.090 22 H53' HGA3 0.090 23 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C1 C5 C6 C6 C1 C4 H42 C1 H11 C2 H21 C2 H22 C6 H61 C6 H62 C4 H41 C5 H51 C3 H31 C3 O3' O3' P P O1P P O2P P O5' O5' C5' C5' H51' C5' H52' C5' H53' [ BRET ] [ atoms ] C1 CG321 0.070 0 BR11 BRGA1 -0.100 1 H12 HGA2 0.140 2 H13 HGA2 0.140 3 C2 CG331 -0.520 4 H21 HGA3 0.090 5 H22 HGA3 0.090 6 H23 HGA3 0.090 7 [ bonds ] C1 BR11 C1 H12 C1 H13 C1 C2 C2 H21 C2 H22 C2 H23 [ BRHM ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC331 -0.270 19 H61 HCA3 0.090 20 H62 HCA3 0.090 21 H63 HCA3 0.090 22 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 H63 C5 O5 [ BRIB ] [ atoms ] O4 OC3C51 -0.400 0 C1 CC3152 0.340 1 H1 HCA1 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C4 CC3153 0.110 5 H4 HCA1 0.090 6 C5 CC321 0.050 7 H51 HCA2 0.090 8 H52 HCA2 0.090 9 O5 OC311 -0.650 10 HO5 HCP1 0.420 11 C2 CC3151 0.140 12 H2 HCA1 0.090 13 O2 OC311 -0.650 14 HO2 HCP1 0.420 15 C3 CC3151 0.140 16 H3 HCA1 0.090 17 O3 OC311 -0.650 18 HO3 HCP1 0.420 19 [ bonds ] O4 C1 C1 H1 C1 O1 O1 HO1 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 C5 C4 O4 C5 H51 C5 H52 C5 O5 O5 HO5 [ BROB ] [ atoms ] C1 CG2R61 -0.060 0 H1 HGR62 0.150 1 C2 CG2R61 -0.115 2 H2 HGR61 0.115 3 C3 CG2R61 -0.115 4 H3 HGR61 0.115 5 C4 CG2R61 -0.115 6 H4 HGR61 0.115 7 C5 CG2R61 -0.060 8 H5 HGR62 0.150 9 C6 CG2R61 -0.080 10 BR BRGR1 -0.100 11 [ bonds ] C1 H1 C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 C6 C1 C6 BR [ BSAM ] [ atoms ] CG CG2R61 -0.115 0 HG HGR61 0.115 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CE1 CG2R61 -0.115 4 HE1 HGR61 0.115 5 CD2 CG2R61 -0.115 6 HD2 HGR61 0.115 7 CE2 CG2R61 -0.115 8 HE2 HGR61 0.115 9 CZ CG2R61 0.240 10 S1 SG3O2 0.610 11 O11 OG2P1 -0.420 12 O12 OG2P1 -0.420 13 N2 NG321 -0.770 14 H21 HGP1 0.380 15 H22 HGP1 0.380 16 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 H22 [ BSAT ] [ atoms ] S SG3O1 1.350 0 O1 OG2P1 -0.650 1 O2 OG2P1 -0.650 2 O3 OG2P1 -0.650 3 CA1 CG2R61 -0.400 4 CA2 CG2R61 -0.210 5 HA2 HGR61 0.210 6 CA3 CG2R61 -0.115 7 HA3 HGR61 0.115 8 CA4 CG2R61 -0.115 9 HA4 HGR61 0.115 10 CA5 CG2R61 -0.115 11 HA5 HGR61 0.115 12 CA6 CG2R61 -0.210 13 HA6 HGR61 0.210 14 [ bonds ] S O1 S O2 S O3 S CA1 CA1 CA2 CA2 HA2 CA3 HA3 CA3 CA4 CA4 HA4 CA5 HA5 CA5 CA6 CA6 HA6 CA6 CA1 CA4 CA5 CA2 CA3 [ BTAL ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3163 0.110 4 H5 HCA1 0.090 5 O5 OC3C61 -0.400 6 C2 CC3161 0.140 7 H2 HCA1 0.090 8 O2 OC311 -0.650 9 HO2 HCP1 0.420 10 C3 CC3161 0.140 11 H3 HCA1 0.090 12 O3 OC311 -0.650 13 HO3 HCP1 0.420 14 C4 CC3161 0.140 15 H4 HCA1 0.090 16 O4 OC311 -0.650 17 HO4 HCP1 0.420 18 C6 CC321 0.050 19 H61 HCA2 0.090 20 H62 HCA2 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 [ BTE1 ] [ atoms ] C1 CG2D2 -0.420 0 H11 HGA5 0.210 1 H12 HGA5 0.210 2 C2 CG2D1 -0.150 3 H21 HGA4 0.150 4 C3 CG321 -0.180 5 H31 HGA2 0.090 6 H32 HGA2 0.090 7 C4 CG331 -0.270 8 H41 HGA3 0.090 9 H42 HGA3 0.090 10 H43 HGA3 0.090 11 [ bonds ] C1 H11 C1 H12 C2 H21 C2 C3 C3 H31 C3 H32 C3 C4 C4 H41 C4 H42 C4 H43 C1 C2 [ BTE2 ] [ atoms ] C1 CG331 -0.270 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 C2 CG2D1 -0.150 4 H21 HGA4 0.150 5 C3 CG2D1 -0.150 6 H31 HGA4 0.150 7 C4 CG331 -0.270 8 H41 HGA3 0.090 9 H42 HGA3 0.090 10 H43 HGA3 0.090 11 [ bonds ] C1 H11 C1 H12 C1 H13 C1 C2 C2 H21 C3 H31 C3 C4 C4 H41 C4 H42 C4 H43 C2 C3 [ BTON ] [ atoms ] O1 OG2D3 -0.480 0 C1 CG2O5 0.400 1 C2 CG331 -0.230 2 C3 CG321 -0.140 3 H21 HGA3 0.090 4 H22 HGA3 0.090 5 H23 HGA3 0.090 6 H31 HGA2 0.090 7 H32 HGA2 0.090 8 C4 CG331 -0.270 9 H41 HGA3 0.090 10 H42 HGA3 0.090 11 H43 HGA3 0.090 12 [ bonds ] C1 C2 C1 C3 C3 C4 C2 H21 C2 H22 C2 H23 C3 H31 C3 H32 C4 H41 C4 H42 C4 H43 O1 C1 [ impropers ] C1 C3 C2 O1 [ BUTA ] [ atoms ] H11 HCA3A 0.090 0 H12 HCA3A 0.090 1 H13 HCA3A 0.090 2 C1 CC33A -0.270 3 H21 HCA2A 0.090 4 H22 HCA2A 0.090 5 C2 CC32A -0.180 6 H31 HCA2A 0.090 7 H32 HCA2A 0.090 8 C3 CC32A -0.180 9 H41 HCA3A 0.090 10 H42 HCA3A 0.090 11 H43 HCA3A 0.090 12 C4 CC33A -0.270 13 [ bonds ] h11 c1 h12 c1 h13 c1 c1 c2 h21 c2 h22 c2 c2 c3 h31 c3 h32 c3 c3 c4 h41 c4 h42 c4 h43 c4 [ BXYF ] [ atoms ] O4 OC3C51 -0.400 0 C1 CC3152 0.340 1 H1 HCA1 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C4 CC3153 0.110 5 H4 HCA1 0.090 6 C5 CC321 0.050 7 H51 HCA2 0.090 8 H52 HCA2 0.090 9 O5 OC311 -0.650 10 HO5 HCP1 0.420 11 C2 CC3151 0.140 12 H2 HCA1 0.090 13 O2 OC311 -0.650 14 HO2 HCP1 0.420 15 C3 CC3151 0.140 16 H3 HCA1 0.090 17 O3 OC311 -0.650 18 HO3 HCP1 0.420 19 [ bonds ] O4 C1 C1 H1 C1 O1 O1 HO1 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 C5 C4 O4 C5 H51 C5 H52 C5 O5 O5 HO5 [ BXYL ] [ atoms ] C1 CC3162 0.340 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3263 0.020 4 H51 HCA2 0.090 5 H52 HCA2 0.090 6 O5 OC3C61 -0.400 7 C2 CC3161 0.140 8 H2 HCA1 0.090 9 O2 OC311 -0.650 10 HO2 HCP1 0.420 11 C3 CC3161 0.140 12 H3 HCA1 0.090 13 O3 OC311 -0.650 14 HO3 HCP1 0.420 15 C4 CC3161 0.140 16 H4 HCA1 0.090 17 O4 OC311 -0.650 18 HO4 HCP1 0.420 19 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H51 C5 H52 C5 O5 [ C3 ] [ atoms ] C1 CG3C31 -0.180 0 H11 HGA2 0.090 1 H12 HGA2 0.090 2 C2 CG3C31 -0.180 3 H21 HGA2 0.090 4 H22 HGA2 0.090 5 C3 CG3C31 -0.180 6 H31 HGA2 0.090 7 H32 HGA2 0.090 8 [ bonds ] C1 C2 C2 C3 C3 C1 C1 H11 C1 H12 C2 H21 C2 H22 C3 H31 C3 H32 [ C36 ] [ atoms ] CG1 CG2R61 0.215 0 O OG301 -0.430 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.115 6 HE1 HGR61 0.115 7 CE2 CG2R61 -0.115 8 HE2 HGR61 0.115 9 CZ1 CG2R61 0.000 10 CG2 CG2R61 0.215 11 CD3 CG2R61 -0.115 12 HD3 HGR61 0.115 13 CD4 CG2R61 -0.115 14 HD4 HGR61 0.115 15 CE3 CG2R61 -0.115 16 HE3 HGR61 0.115 17 CE4 CG2R61 -0.115 18 HE4 HGR61 0.115 19 CZ2 CG2R61 0.000 20 C1 CG2O5 0.380 21 O1 OG2D3 -0.480 22 C2 CG311 0.170 23 H2 HGA1 0.090 24 O2A OG311 -0.600 25 H2A HGP1 0.320 26 O2B OG312 -0.880 27 C3 CG2O5 0.380 28 O3 OG2D3 -0.480 29 C4 CG311 0.170 30 H4 HGA1 0.090 31 O4A OG311 -0.600 32 H4A HGP1 0.320 33 O4B OG312 -0.880 34 [ bonds ] CD1 CG1 CG1 CD2 CG1 O CD2 CE2 CE2 CZ1 CZ1 CE1 CE1 CD1 CG2 CD3 CD3 CE3 CE3 CZ2 CZ2 CE4 CE4 CD4 CD4 CG2 CG2 O CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CD3 HD3 CD4 HD4 CE3 HE3 CE4 HE4 CZ1 C1 C1 O1 C1 C2 C2 H2 C2 O2A O2A H2A C2 O2B CZ2 C3 C3 O3 C3 C4 C4 H4 C4 O4A O4A H4A C4 O4B [ impropers ] C1 CZ1 C2 O1 C3 CZ2 C4 O3 [ C37 ] [ atoms ] CG1 CG2R61 0.215 0 O OG301 -0.430 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.115 6 HE1 HGR61 0.115 7 CE2 CG2R61 -0.115 8 HE2 HGR61 0.115 9 CZ1 CG2R61 0.000 10 CG2 CG2R61 0.215 11 CD3 CG2R61 -0.115 12 HD3 HGR61 0.115 13 CD4 CG2R61 -0.115 14 HD4 HGR61 0.115 15 CE3 CG2R61 -0.115 16 HE3 HGR61 0.115 17 CE4 CG2R61 -0.115 18 HE4 HGR61 0.115 19 CZ2 CG2R61 0.000 20 C1 CG2O5 0.380 21 O1 OG2D3 -0.480 22 C2 CG2O3 0.620 23 O2A OG2D2 -0.760 24 O2B OG2D2 -0.760 25 C3 CG2O5 0.380 26 O3 OG2D3 -0.480 27 C4 CG2O3 0.620 28 O4A OG2D2 -0.760 29 O4B OG2D2 -0.760 30 [ bonds ] CD1 CG1 CG1 CD2 CG1 O CD2 CE2 CE2 CZ1 CZ1 CE1 CE1 CD1 CG2 CD3 CD3 CE3 CE3 CZ2 CZ2 CE4 CE4 CD4 CD4 CG2 CG2 O CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CD3 HD3 CD4 HD4 CE3 HE3 CE4 HE4 CZ1 C1 C1 O1 C1 C2 C2 O2A C2 O2B CZ2 C3 C3 O3 C3 C4 C4 O4A C4 O4B [ impropers ] C1 C2 CZ1 O1 C2 O2B O2A C1 C3 C4 CZ2 O3 C4 O4B O4A C3 [ C3C ] [ atoms ] CG1 CG2R61 0.215 0 O OG301 -0.430 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.115 6 HE1 HGR61 0.115 7 CE2 CG2R61 -0.115 8 HE2 HGR61 0.115 9 CZ1 CG2R61 -0.100 10 CG2 CG2R61 0.215 11 CD3 CG2R61 -0.115 12 HD3 HGR61 0.115 13 CD4 CG2R61 -0.115 14 HD4 HGR61 0.115 15 CE3 CG2R61 -0.115 16 HE3 HGR61 0.115 17 CE4 CG2R61 -0.115 18 HE4 HGR61 0.115 19 CZ2 CG2R61 -0.100 20 C1 CG2O3 0.620 21 O1A OG2D2 -0.760 22 O1B OG2D2 -0.760 23 C2 CG2O3 0.620 24 O2A OG2D2 -0.760 25 O2B OG2D2 -0.760 26 [ bonds ] CD1 CG1 CG1 CD2 CG1 O CD2 CE2 CE2 CZ1 CZ1 CE1 CE1 CD1 CG2 CD3 CD3 CE3 CE3 CZ2 CZ2 CE4 CE4 CD4 CD4 CG2 CG2 O CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CD3 HD3 CD4 HD4 CE3 HE3 CE4 HE4 CZ1 C1 C1 O1A C1 O1B CZ2 C2 C2 O2A C2 O2B [ impropers ] C1 O1B O1A CZ1 C2 O2B O2A CZ2 [ CA ] [ atoms ] C3 CG311 0.140 0 O3 OG311 -0.650 1 H3' HGP1 0.420 2 H3 HGA1 0.090 3 C4 CG321 -0.180 4 H4A HGA2 0.090 5 H4B HGA2 0.090 6 C5 CG311 -0.090 7 H5 HGA1 0.090 8 C6 CG321 -0.180 9 H6A HGA2 0.090 10 H6B HGA2 0.090 11 C7 CG311 0.140 12 O7 OG311 -0.650 13 H7' HGP1 0.420 14 H7 HGA1 0.090 15 C8 CG311 -0.090 16 H8 HGA1 0.090 17 C14 CG3RC1 -0.090 18 H14 HGA1 0.090 19 C15 CG3C52 -0.180 20 H15A HGA2 0.090 21 H15B HGA2 0.090 22 C16 CG3C52 -0.180 23 H16A HGA2 0.090 24 H16B HGA2 0.090 25 C17 CG3C51 -0.090 26 H17 HGA1 0.090 27 C13 CG3RC1 0.000 28 C18 CG331 -0.270 29 H18A HGA3 0.090 30 H18B HGA3 0.090 31 H18C HGA3 0.090 32 C12 CG311 0.140 33 H12 HGA1 0.090 34 O12 OG311 -0.650 35 H12' HGP1 0.420 36 C11 CG321 -0.180 37 H11A HGA2 0.090 38 H11B HGA2 0.090 39 C9 CG311 -0.090 40 H9 HGA1 0.090 41 C10 CG301 0.000 42 C19 CG331 -0.270 43 H19A HGA3 0.090 44 H19B HGA3 0.090 45 H19C HGA3 0.090 46 C1 CG321 -0.180 47 H1A HGA2 0.090 48 H1B HGA2 0.090 49 C2 CG321 -0.180 50 H2A HGA2 0.090 51 H2B HGA2 0.090 52 C20 CG311 -0.090 53 H20 HGA1 0.090 54 C21 CG331 -0.270 55 H21A HGA3 0.090 56 H21B HGA3 0.090 57 H21C HGA3 0.090 58 C22 CG321 -0.180 59 H22A HGA2 0.090 60 H22B HGA2 0.090 61 C23 CG321 -0.180 62 H23A HGA2 0.090 63 H23B HGA2 0.090 64 CD CG2O3 0.520 65 OE1 OG2D2 -0.760 66 OE2 OG2D2 -0.760 67 [ bonds ] C3 O3 C3 H3 O3 H3' C3 C4 C4 H4A C4 H4B C4 C5 C5 H5 C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C C10 C1 C1 H1A C1 H1B C1 C2 C2 H2A C2 H2B C2 C3 C5 C6 C6 H6A C6 H6B C6 C7 C7 H7 C7 O7 O7 H7' C7 C8 C8 H8 C8 C9 C9 H9 C9 C10 C8 C14 C14 H14 C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C C13 C12 C12 H12 C12 O12 O12 H12' C12 C11 C11 H11A C11 H11B C11 C9 C14 C15 C15 H15A C15 H15B C15 C16 C16 H16A C16 H16B C16 C17 C17 H17 C17 C13 C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C C20 C22 C22 H22A C22 H22B C22 C23 C23 H23A C23 H23B C23 CD CD OE1 CD OE2 [ impropers ] CD OE2 OE1 C23 [ CAL ] [ atoms ] CAL CAL 2.000 0 [ CALD ] [ atoms ] O OG2D1 -0.400 0 C CG2O4 0.200 1 CB CG321 -0.030 2 HB1 HGA2 0.090 3 HB2 HGA2 0.090 4 CL CLGA1 -0.040 5 HA HGR52 0.090 6 [ bonds ] HA C C CB CB HB1 CB HB2 CB CL C O [ impropers ] C CB O HA [ CBU ] [ atoms ] C1 CG3C41 -0.180 0 H11 HGA2 0.090 1 H12 HGA2 0.090 2 C2 CG3C41 -0.180 3 H21 HGA2 0.090 4 H22 HGA2 0.090 5 C3 CG3C41 -0.180 6 H31 HGA2 0.090 7 H32 HGA2 0.090 8 C4 CG3C41 -0.180 9 H41 HGA2 0.090 10 H42 HGA2 0.090 11 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C1 C1 H11 C1 H12 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 [ CD2 ] [ atoms ] CD CAD 2.000 0 [ CDCA ] [ atoms ] C3 CG311 0.140 0 O3 OG311 -0.650 1 H3' HGP1 0.420 2 H3 HGA1 0.090 3 C4 CG321 -0.180 4 H4A HGA2 0.090 5 H4B HGA2 0.090 6 C5 CG311 -0.090 7 H5 HGA1 0.090 8 C6 CG321 -0.180 9 H6A HGA2 0.090 10 H6B HGA2 0.090 11 C7 CG311 0.140 12 O7 OG311 -0.650 13 H7' HGP1 0.420 14 H7 HGA1 0.090 15 C8 CG311 -0.090 16 H8 HGA1 0.090 17 C14 CG3RC1 -0.090 18 H14 HGA1 0.090 19 C15 CG3C52 -0.180 20 H15A HGA2 0.090 21 H15B HGA2 0.090 22 C16 CG3C52 -0.180 23 H16A HGA2 0.090 24 H16B HGA2 0.090 25 C17 CG3C51 -0.090 26 H17 HGA1 0.090 27 C13 CG3RC1 0.000 28 C18 CG331 -0.270 29 H18A HGA3 0.090 30 H18B HGA3 0.090 31 H18C HGA3 0.090 32 C12 CG321 -0.180 33 H12A HGA2 0.090 34 H12B HGA2 0.090 35 C11 CG321 -0.180 36 H11A HGA2 0.090 37 H11B HGA2 0.090 38 C9 CG311 -0.090 39 H9 HGA1 0.090 40 C10 CG301 0.000 41 C19 CG331 -0.270 42 H19A HGA3 0.090 43 H19B HGA3 0.090 44 H19C HGA3 0.090 45 C1 CG321 -0.180 46 H1A HGA2 0.090 47 H1B HGA2 0.090 48 C2 CG321 -0.180 49 H2A HGA2 0.090 50 H2B HGA2 0.090 51 C20 CG311 -0.090 52 H20 HGA1 0.090 53 C21 CG331 -0.270 54 H21A HGA3 0.090 55 H21B HGA3 0.090 56 H21C HGA3 0.090 57 C22 CG321 -0.180 58 H22A HGA2 0.090 59 H22B HGA2 0.090 60 C23 CG321 -0.180 61 H23A HGA2 0.090 62 H23B HGA2 0.090 63 CD CG2O3 0.520 64 OE1 OG2D2 -0.760 65 OE2 OG2D2 -0.760 66 [ bonds ] C3 O3 C3 H3 O3 H3' C3 C4 C4 H4A C4 H4B C4 C5 C5 H5 C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C C10 C1 C1 H1A C1 H1B C1 C2 C2 H2A C2 H2B C2 C3 C5 C6 C6 H6A C6 H6B C6 C7 C7 H7 C7 O7 O7 H7' C7 C8 C8 H8 C8 C9 C9 H9 C9 C10 C8 C14 C14 H14 C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C C13 C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 C9 C14 C15 C15 H15A C15 H15B C15 C16 C16 H16A C16 H16B C16 C17 C17 H17 C17 C13 C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C C20 C22 C22 H22A C22 H22B C22 C23 C23 H23A C23 H23B C23 CD CD OE1 CD OE2 [ impropers ] CD OE2 OE1 C23 [ CES ] [ atoms ] CES CES 1.000 0 [ CHEX ] [ atoms ] C1 CC32A -0.180 0 H1A HCA2A 0.090 1 H1B HCA2A 0.090 2 C2 CC32A -0.180 3 H2A HCA2A 0.090 4 H2B HCA2A 0.090 5 C3 CC32A -0.180 6 H3A HCA2A 0.090 7 H3B HCA2A 0.090 8 C4 CC32A -0.180 9 H4A HCA2A 0.090 10 H4B HCA2A 0.090 11 C5 CC32A -0.180 12 H5A HCA2A 0.090 13 H5B HCA2A 0.090 14 C6 CC32A -0.180 15 H6A HCA2A 0.090 16 H6B HCA2A 0.090 17 [ bonds ] C1 H1A C1 H1B C1 C2 C2 H2A C2 H2B C2 C3 C3 H3A C3 H3B C3 C4 C4 H4A C4 H4B C4 C5 C5 H5A C5 H5B C5 C6 C6 H6A C6 H6B C6 C1 [ CHL1 ] [ atoms ] C3 CRL1 0.140 0 O3 OHL -0.660 1 H3' HOL 0.430 2 H3 HGA1 0.090 3 C4 CRL2 -0.180 4 H4A HGA2 0.090 5 H4B HGA2 0.090 6 C5 CEL1 0.000 7 C6 CEL1 -0.150 8 H6 HEL1 0.150 9 C7 CRL2 -0.180 10 H7A HGA2 0.090 11 H7B HGA2 0.090 12 C8 CRL1 -0.090 13 H8 HGA1 0.090 14 C14 CRL1 -0.090 15 H14 HGA1 0.090 16 C15 CRL2 -0.180 17 H15A HGA2 0.090 18 H15B HGA2 0.090 19 C16 CRL2 -0.180 20 H16A HGA2 0.090 21 H16B HGA2 0.090 22 C17 CRL1 -0.090 23 H17 HGA1 0.090 24 C13 CRL1 0.000 25 C18 CTL3 -0.270 26 H18A HAL3 0.090 27 H18B HAL3 0.090 28 H18C HAL3 0.090 29 C12 CRL2 -0.180 30 H12A HGA2 0.090 31 H12B HGA2 0.090 32 C11 CRL2 -0.180 33 H11A HGA2 0.090 34 H11B HGA2 0.090 35 C9 CRL1 -0.090 36 H9 HGA1 0.090 37 C10 CRL1 0.000 38 C19 CTL3 -0.270 39 H19A HAL3 0.090 40 H19B HAL3 0.090 41 H19C HAL3 0.090 42 C1 CRL2 -0.180 43 H1A HGA2 0.090 44 H1B HGA2 0.090 45 C2 CRL2 -0.180 46 H2A HGA2 0.090 47 H2B HGA2 0.090 48 C20 CTL1 -0.090 49 H20 HAL1 0.090 50 C21 CTL3 -0.270 51 H21A HAL3 0.090 52 H21B HAL3 0.090 53 H21C HAL3 0.090 54 C22 CTL2 -0.180 55 H22A HAL2 0.090 56 H22B HAL2 0.090 57 C23 CTL2 -0.180 58 H23A HAL2 0.090 59 H23B HAL2 0.090 60 C24 CTL2 -0.180 61 H24A HAL2 0.090 62 H24B HAL2 0.090 63 C25 CTL1 -0.090 64 H25 HAL1 0.090 65 C26 CTL3 -0.270 66 H26A HAL3 0.090 67 H26B HAL3 0.090 68 H26C HAL3 0.090 69 C27 CTL3 -0.270 70 H27A HAL3 0.090 71 H27B HAL3 0.090 72 H27C HAL3 0.090 73 [ bonds ] C3 O3 C3 H3 O3 H3' C3 C2 C2 H2A C2 H2B C2 C1 C1 H1A C1 H1B C3 C4 C4 H4A C4 H4B C4 C5 C5 C10 C10 C1 C10 C19 C19 H19A C19 H19B C19 H19C C6 H6 C6 C7 C7 H7A C7 H7B C7 C8 C8 H8 C8 C9 C9 H9 C9 C10 C8 C14 C14 H14 C14 C13 C13 C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 C9 C13 C18 C18 H18A C18 H18B C18 H18C C14 C15 C15 H15A C15 H15B C15 C16 C16 H16A C16 H16B C16 C17 C17 H17 C17 C13 C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C C20 C22 C22 H22A C22 H22B C22 C23 C23 H23A C23 H23B C23 C24 C24 H24A C24 H24B C24 C25 C25 H25 C25 C26 C26 H26A C26 H26B C26 H26C C25 C27 C27 H27A C27 H27B C27 H27C C5 C6 [ CHLB ] [ atoms ] C1 CG2R61 -0.100 0 H1 HGR62 0.150 1 C2 CG2R61 -0.115 2 H2 HGR61 0.115 3 C3 CG2R61 -0.115 4 H3 HGR61 0.115 5 C4 CG2R61 -0.115 6 H4 HGR61 0.115 7 C5 CG2R61 -0.100 8 H5 HGR62 0.150 9 C6 CG2R61 0.030 10 CL CLGR1 -0.130 11 [ bonds ] C1 H1 C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 C6 C1 C6 CL [ CHM1 ] [ atoms ] C1 CRL1 0.140 0 O1 OHL -0.660 1 HO1 HOL 0.430 2 H1 HGA1 0.090 3 C2 CRL2 -0.180 4 H2 HGA2 0.090 5 H2' HGA2 0.090 6 C3 CEL1 0.000 7 C15 CRL1 0.000 8 C16 CRL2 -0.180 9 H16 HGA2 0.090 10 H16' HGA2 0.090 11 C17 CRL2 -0.180 12 H17 HGA2 0.090 13 H17' HGA2 0.090 14 CC15 CTL3 -0.270 15 H151 HAL3 0.090 16 H152 HAL3 0.090 17 H153 HAL3 0.090 18 C4 CEL1 -0.150 19 H4 HEL1 0.150 20 C5 CRL2 -0.180 21 H5 HGA2 0.090 22 H5' HGA2 0.090 23 C6 CRL2 -0.180 24 H6 HGA2 0.090 25 H6' HGA2 0.090 26 C14 CRL2 -0.180 27 H14 HGA2 0.090 28 H14' HGA2 0.090 29 [ bonds ] C1 C2 C2 C3 C3 C15 C15 C16 C16 C17 C17 C1 C1 O1 O1 HO1 C1 H1 C2 H2 C2 H2' C15 CC15 CC15 H151 CC15 H152 CC15 H153 C16 H16 C16 H16' C17 H17 C17 H17' C4 C5 C5 C6 C6 C14 C14 C15 C4 H4 C5 H5 C5 H5' C6 H6 C6 H6' C14 H14 C14 H14' C3 C4 [ CHNS ] [ atoms ] C1 CRL1 0.140 0 O1 OHL -0.660 1 HO1 HOL 0.430 2 H1 HGA1 0.090 3 C2 CRL2 -0.180 4 H2 HGA2 0.090 5 H2' HGA2 0.090 6 C3 CEL1 0.000 7 C4 CEL1 -0.150 8 H4 HEL1 0.150 9 C5 CRL2 -0.180 10 H5 HGA2 0.090 11 H5' HGA2 0.090 12 C6 CRL1 -0.090 13 H6 HGA1 0.090 14 C7 CRL1 -0.090 15 H7 HGA1 0.090 16 C8 CRL2 -0.180 17 H8 HGA2 0.090 18 H8' HGA2 0.090 19 C9 CRL2 -0.180 20 H9 HGA2 0.090 21 H9' HGA2 0.090 22 C10 CRL1 -0.090 23 H10 HGA1 0.090 24 C11 CRL1 0.000 25 Cc11 CTL3 -0.270 26 H111 HAL3 0.090 27 H112 HAL3 0.090 28 H113 HAL3 0.090 29 C12 CRL2 -0.180 30 H12 HGA2 0.090 31 H12' HGA2 0.090 32 C13 CRL2 -0.180 33 H13 HGA2 0.090 34 H13' HGA2 0.090 35 C14 CRL1 -0.090 36 H14 HGA1 0.090 37 C15 CRL1 0.000 38 CC15 CTL3 -0.270 39 H151 HAL3 0.090 40 H152 HAL3 0.090 41 H153 HAL3 0.090 42 C16 CRL2 -0.180 43 H16 HGA2 0.090 44 H16' HGA2 0.090 45 C17 CRL2 -0.180 46 H17 HGA2 0.090 47 H17' HGA2 0.090 48 C18 CTL3 -0.270 49 H181 HAL3 0.090 50 H182 HAL3 0.090 51 H183 HAL3 0.090 52 [ bonds ] C1 O1 C1 H1 C1 C2 O1 HO1 C2 C3 C2 H2 C2 H2' C4 C5 C4 H4 C5 C6 C5 H5 C5 H5' C6 C7 C6 H6 C7 C8 C7 H7 C8 C9 C8 H8 C8 H8' C9 C10 C9 H9 C9 H9' C10 C18 C10 C11 C10 H10 C11 CC11 C11 C7 C11 C12 CC11 H111 CC11 H112 CC11 H113 C12 C13 C12 H12 C12 H12' C13 C14 C13 H13 C13 H13' C14 C15 C14 C6 C14 H14 C15 C16 C15 C3 C15 CC15 CC15 H151 CC15 H152 CC15 H153 C16 C17 C16 H16 C16 H16' C17 C1 C17 H17 C17 H17' C18 H181 C18 H182 C18 H183 C3 C4 [ CHOL ] [ atoms ] N NG3P0 -0.600 0 C1 CG324 -0.100 1 C2 CG334 -0.350 2 C3 CG334 -0.350 3 C4 CG334 -0.350 4 H11 HGP5 0.250 5 H12 HGP5 0.250 6 H21 HGP5 0.250 7 H22 HGP5 0.250 8 H23 HGP5 0.250 9 H31 HGP5 0.250 10 H32 HGP5 0.250 11 H33 HGP5 0.250 12 H41 HGP5 0.250 13 H42 HGP5 0.250 14 H43 HGP5 0.250 15 C5 CG321 0.050 16 H51 HGA2 0.090 17 H52 HGA2 0.090 18 OH1 OG311 -0.650 19 HO1 HGP1 0.420 20 [ bonds ] N C1 N C2 N C3 N C4 C1 H11 C1 H12 C1 C5 C2 H21 C2 H22 C2 H23 C3 H31 C3 H32 C3 H33 C4 H41 C4 H42 C4 H43 C5 H51 C5 H52 C5 OH1 OH1 HO1 [ CHON ] [ atoms ] O1 OG2D3 -0.480 0 C1 CG2O5 0.400 1 C6 CG321 -0.140 2 C2 CG321 -0.140 3 H6A HGA2 0.090 4 H6B HGA2 0.090 5 H2A HGA2 0.090 6 H2B HGA2 0.090 7 C3 CG321 -0.180 8 H3A HGA2 0.090 9 H3B HGA2 0.090 10 C4 CG321 -0.180 11 H4A HGA2 0.090 12 H4B HGA2 0.090 13 C5 CG321 -0.180 14 H5A HGA2 0.090 15 H5B HGA2 0.090 16 [ bonds ] C1 C2 C2 H2A C2 H2B C2 C3 C3 H3A C3 H3B C3 C4 C4 H4A C4 H4B C4 C5 C5 H5A C5 H5B C5 C6 C6 H6A C6 H6B C6 C1 O1 C1 [ impropers ] C1 C2 C6 O1 [ CHXE ] [ atoms ] C1 CG321 -0.180 0 H11 HGA2 0.090 1 H12 HGA2 0.090 2 C2 CG321 -0.180 3 H21 HGA2 0.090 4 H22 HGA2 0.090 5 C3 CG321 -0.180 6 H31 HGA2 0.090 7 H32 HGA2 0.090 8 C4 CG321 -0.180 9 H41 HGA2 0.090 10 H42 HGA2 0.090 11 C5 CG2D1 -0.150 12 H5 HGA4 0.150 13 C6 CG2D1 -0.150 14 H6 HGA4 0.150 15 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 C6 H6 C1 H11 C1 H12 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C5 H5 [ CINL ] [ atoms ] N1 NG2R62 -0.500 0 N2 NG2R62 -0.450 1 C3 CG2R61 0.350 2 H3 HGR62 0.070 3 C4 CG2R61 -0.160 4 H4 HGR61 0.180 5 C5 CG2R61 0.000 6 C6 CG2R61 -0.115 7 H6 HGR61 0.115 8 C7 CG2R61 -0.115 9 H7 HGR61 0.115 10 C8 CG2R61 -0.115 11 H8 HGR61 0.115 12 C9 CG2R61 -0.160 13 H9 HGR61 0.180 14 C10 CG2R61 0.490 15 [ bonds ] N1 N2 N2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C5 C10 N1 C10 C3 H3 C4 H4 C6 H6 C7 H7 C8 H8 C9 H9 [ CLA ] [ atoms ] CLA CLA -1.000 0 [ CLET ] [ atoms ] C1 CG321 0.070 0 CL11 CLGA1 -0.100 1 H12 HGA2 0.140 2 H13 HGA2 0.140 3 C2 CG331 -0.520 4 H21 HGA3 0.090 5 H22 HGA3 0.090 6 H23 HGA3 0.090 7 [ bonds ] C1 CL11 C1 H12 C1 H13 C1 C2 C2 H21 C2 H22 C2 H23 [ CLM1 ] [ atoms ] C1 CG311 0.140 0 O1 OG311 -0.650 1 HO1 HGP1 0.420 2 H1 HGA1 0.090 3 C2 CG321 -0.180 4 H2 HGA2 0.090 5 H2' HGA2 0.090 6 C3 CG2D1 0.000 7 C15 CG301 0.000 8 C16 CG321 -0.180 9 H16 HGA2 0.090 10 H16' HGA2 0.090 11 C17 CG321 -0.180 12 H17 HGA2 0.090 13 H17' HGA2 0.090 14 CC15 CG331 -0.270 15 H151 HGA3 0.090 16 H152 HGA3 0.090 17 H153 HGA3 0.090 18 C4 CG2D1 -0.150 19 H4 HGA4 0.150 20 C5 CG321 -0.180 21 H5 HGA2 0.090 22 H5' HGA2 0.090 23 C6 CG321 -0.180 24 H6 HGA2 0.090 25 H6' HGA2 0.090 26 C14 CG321 -0.180 27 H14 HGA2 0.090 28 H14' HGA2 0.090 29 [ bonds ] C1 C2 C2 C3 C3 C15 C15 C16 C16 C17 C17 C1 C1 O1 O1 HO1 C1 H1 C2 H2 C2 H2' C15 CC15 CC15 H151 CC15 H152 CC15 H153 C16 H16 C16 H16' C17 H17 C17 H17' C4 C5 C5 C6 C6 C14 C14 C15 C4 H4 C5 H5 C5 H5' C6 H6 C6 H6' C14 H14 C14 H14' C3 C4 [ CLNS ] [ atoms ] C1 CG311 0.140 0 O1 OG311 -0.650 1 HO1 HGP1 0.420 2 H1 HGA1 0.090 3 C2 CG321 -0.180 4 H2 HGA2 0.090 5 H2' HGA2 0.090 6 C3 CG2D1 0.000 7 C4 CG2D1 -0.150 8 H4 HGA4 0.150 9 C5 CG321 -0.180 10 H5 HGA2 0.090 11 H5' HGA2 0.090 12 C6 CG311 -0.090 13 H6 HGA1 0.090 14 C7 CG3RC1 -0.090 15 H7 HGA1 0.090 16 C8 CG3C52 -0.180 17 H8 HGA2 0.090 18 H8' HGA2 0.090 19 C9 CG3C52 -0.180 20 H9 HGA2 0.090 21 H9' HGA2 0.090 22 C10 CG3C51 -0.090 23 H10 HGA1 0.090 24 C11 CG3RC1 0.000 25 CC11 CG331 -0.270 26 H111 HGA3 0.090 27 H112 HGA3 0.090 28 H113 HGA3 0.090 29 C12 CG321 -0.180 30 H12 HGA2 0.090 31 H12' HGA2 0.090 32 C13 CG321 -0.180 33 H13 HGA2 0.090 34 H13' HGA2 0.090 35 C14 CG311 -0.090 36 H14 HGA1 0.090 37 C15 CG301 0.000 38 CC15 CG331 -0.270 39 H151 HGA3 0.090 40 H152 HGA3 0.090 41 H153 HGA3 0.090 42 C16 CG321 -0.180 43 H16 HGA2 0.090 44 H16' HGA2 0.090 45 C17 CG321 -0.180 46 H17 HGA2 0.090 47 H17' HGA2 0.090 48 C18 CG331 -0.270 49 H181 HGA3 0.090 50 H182 HGA3 0.090 51 H183 HGA3 0.090 52 [ bonds ] C1 O1 C1 H1 C1 C2 O1 HO1 C2 C3 C2 H2 C2 H2' C4 C5 C4 H4 C5 C6 C5 H5 C5 H5' C6 C7 C6 H6 C7 C8 C7 H7 C8 C9 C8 H8 C8 H8' C9 C10 C9 H9 C9 H9' C10 C18 C10 C11 C10 H10 C11 CC11 C11 C7 C11 C12 CC11 H111 CC11 H112 CC11 H113 C12 C13 C12 H12 C12 H12' C13 C14 C13 H13 C13 H13' C14 C15 C14 C6 C14 H14 C15 C16 C15 C3 C15 CC15 CC15 H151 CC15 H152 CC15 H153 C16 C17 C16 H16 C16 H16' C17 C1 C17 H17 C17 H17' C18 H181 C18 H182 C18 H183 C3 C4 [ CLOL ] [ atoms ] C3 CG311 0.140 0 O3 OG311 -0.650 1 H3' HGP1 0.420 2 H3 HGA1 0.090 3 C4 CG321 -0.180 4 H4A HGA2 0.090 5 H4B HGA2 0.090 6 C5 CG2D1 0.000 7 C6 CG2D1 -0.150 8 H6 HGA4 0.150 9 C7 CG321 -0.180 10 H7A HGA2 0.090 11 H7B HGA2 0.090 12 C8 CG311 -0.090 13 H8 HGA1 0.090 14 C14 CG3RC1 -0.090 15 H14 HGA1 0.090 16 C15 CG3C52 -0.180 17 H15A HGA2 0.090 18 H15B HGA2 0.090 19 C16 CG3C52 -0.180 20 H16A HGA2 0.090 21 H16B HGA2 0.090 22 C17 CG3C51 -0.090 23 H17 HGA1 0.090 24 C13 CG3RC1 0.000 25 C18 CG331 -0.270 26 H18A HGA3 0.090 27 H18B HGA3 0.090 28 H18C HGA3 0.090 29 C12 CG321 -0.180 30 H12A HGA2 0.090 31 H12B HGA2 0.090 32 C11 CG321 -0.180 33 H11A HGA2 0.090 34 H11B HGA2 0.090 35 C9 CG311 -0.090 36 H9 HGA1 0.090 37 C10 CG301 0.000 38 C19 CG331 -0.270 39 H19A HGA3 0.090 40 H19B HGA3 0.090 41 H19C HGA3 0.090 42 C1 CG321 -0.180 43 H1A HGA2 0.090 44 H1B HGA2 0.090 45 C2 CG321 -0.180 46 H2A HGA2 0.090 47 H2B HGA2 0.090 48 C20 CG311 -0.090 49 H20 HGA1 0.090 50 C21 CG331 -0.270 51 H21A HGA3 0.090 52 H21B HGA3 0.090 53 H21C HGA3 0.090 54 C22 CG321 -0.180 55 H22A HGA2 0.090 56 H22B HGA2 0.090 57 C23 CG321 -0.180 58 H23A HGA2 0.090 59 H23B HGA2 0.090 60 C24 CG321 -0.180 61 H24A HGA2 0.090 62 H24B HGA2 0.090 63 C25 CG311 -0.090 64 H25 HGA1 0.090 65 C26 CG331 -0.270 66 H26A HGA3 0.090 67 H26B HGA3 0.090 68 H26C HGA3 0.090 69 C27 CG331 -0.270 70 H27A HGA3 0.090 71 H27B HGA3 0.090 72 H27C HGA3 0.090 73 [ bonds ] C3 O3 C3 H3 O3 H3' C3 C2 C2 H2A C2 H2B C2 C1 C1 H1A C1 H1B C3 C4 C4 H4A C4 H4B C4 C5 C5 C10 C10 C1 C10 C19 C19 H19A C19 H19B C19 H19C C6 H6 C6 C7 C7 H7A C7 H7B C7 C8 C8 H8 C8 C9 C9 H9 C9 C10 C8 C14 C14 H14 C14 C13 C13 C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 C9 C13 C18 C18 H18A C18 H18B C18 H18C C14 C15 C15 H15A C15 H15B C15 C16 C16 H16A C16 H16B C16 C17 C17 H17 C17 C13 C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C C20 C22 C22 H22A C22 H22B C22 C23 C23 H23A C23 H23B C23 C24 C24 H24A C24 H24B C24 C25 C25 H25 C25 C26 C26 H26A C26 H26B C26 H26C C25 C27 C27 H27A C27 H27B C27 H27C C5 C6 [ CNAD ] [ atoms ] C4S CG3C52 -0.180 0 H41S HGA2 0.090 1 H42S HGA2 0.090 2 C2S CG3C51 -0.090 3 H21S HGA1 0.090 4 C3S CG3C52 -0.180 5 H31S HGA2 0.090 6 H32S HGA2 0.090 7 C5S CG3RC1 -0.090 8 H51S HGA1 0.090 9 C6S CG3C31 -0.180 10 H61S HGA2 0.090 11 H62S HGA2 0.090 12 C1S CG3RC1 -0.090 13 H11S HGA1 0.090 14 C5 CG2RC0 0.280 15 N7 NG2R50 -0.710 16 C8 CG2R53 0.340 17 H8 HGR52 0.120 18 N9 NG2R51 -0.050 19 N1 NG2R62 -0.740 20 C2 CG2R64 0.500 21 H2 HGR62 0.130 22 N3 NG2R62 -0.750 23 C4 CG2RC0 0.430 24 C6 CG2R64 0.460 25 N6 NG2S3 -0.770 26 H61 HGP4 0.380 27 H62 HGP4 0.380 28 [ bonds ] C1S C2S C2S C3S C3S C4S C4S C5S C5S C1S C5S C6S C6S C1S C1S H11S C2S H21S C3S H31S C3S H32S C4S H41S C4S H42S C5S H51S C6S H61S C6S H62S C2S N9 N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2 N1 C6 C2 N3 C4 C5 N7 C8 [ impropers ] C6 C5 N1 N6 N6 H62 H61 C6 [ CNCY ] [ atoms ] C4S CG3C52 -0.180 0 H41S HGA2 0.090 1 H42S HGA2 0.090 2 C2S CG3C51 -0.090 3 H21S HGA1 0.090 4 C3S CG3C52 -0.180 5 H31S HGA2 0.090 6 H32S HGA2 0.090 7 C5S CG3RC1 -0.090 8 H51S HGA1 0.090 9 C6S CG3C31 -0.180 10 H61S HGA2 0.090 11 H62S HGA2 0.090 12 C1S CG3RC1 -0.090 13 H11S HGA1 0.090 14 N1 NG2R61 -0.130 15 C6 CG2R62 0.050 16 H6 HGR62 0.170 17 C2 CG2R63 0.520 18 O2 OG2D4 -0.490 19 N3 NG2R62 -0.660 20 C4 CG2R64 0.650 21 N4 NG2S3 -0.750 22 H41 HGP4 0.370 23 H42 HGP4 0.330 24 C5 CG2R62 -0.130 25 H5 HGR62 0.070 26 [ bonds ] C1S C2S C2S C3S C3S C4S C4S C5S C5S C1S C5S C6S C6S C1S C1S H11S C2S H21S C3S H31S C3S H32S C4S H41S C4S H42S C5S H51S C6S H61S C6S H62S C2S N1 N1 C2 N1 C6 C2 O2 C2 N3 N3 C4 C4 N4 N4 H41 N4 H42 C4 C5 C5 C6 C5 H5 C6 H6 [ impropers ] C4 C5 N3 N4 C2 N1 N3 O2 N4 H42 H41 C4 [ CNGU ] [ atoms ] C4S CG3C52 -0.180 0 H41S HGA2 0.090 1 H42S HGA2 0.090 2 C2S CG3C51 -0.090 3 H21S HGA1 0.090 4 C3S CG3C52 -0.180 5 H31S HGA2 0.090 6 H32S HGA2 0.090 7 C5S CG3RC1 -0.090 8 H51S HGA1 0.090 9 C6S CG3C31 -0.180 10 H61S HGA2 0.090 11 H62S HGA2 0.090 12 C1S CG3RC1 -0.090 13 H11S HGA1 0.090 14 N9 NG2R51 -0.020 15 C4 CG2RC0 0.260 16 N3 NG2R62 -0.740 17 C2 CG2R64 0.750 18 N1 NG2R61 -0.340 19 H1 HGP1 0.260 20 N2 NG2S3 -0.680 21 H21 HGP4 0.320 22 H22 HGP4 0.350 23 C6 CG2R63 0.540 24 O6 OG2D4 -0.510 25 C5 CG2RC0 0.000 26 N7 NG2R50 -0.600 27 C8 CG2R53 0.250 28 H8 HGR52 0.160 29 [ bonds ] C1S C2S C2S C3S C3S C4S C4S C5S C5S C1S C5S C6S C6S C1S C1S H11S C2S H21S C3S H31S C3S H32S C4S H41S C4S H42S C5S H51S C6S H61S C6S H62S C2S N9 N9 C4 N9 C8 C4 N3 C8 H8 C4 C5 N3 C2 C2 N2 C2 N1 N2 H21 N2 H22 N1 H1 N1 C6 C6 O6 C6 C5 C5 N7 N7 C8 [ impropers ] C2 N1 N3 N2 N2 H22 H21 C2 C6 C5 N1 O6 [ CNT1 ] [ atoms ] C4S CG3C52 -0.180 0 H41S HGA2 0.090 1 H42S HGA2 0.090 2 C2S CG3C51 -0.090 3 H21S HGA1 0.090 4 C3S CG3C52 -0.180 5 H31S HGA2 0.090 6 H32S HGA2 0.090 7 C5S CG3RC1 -0.090 8 H51S HGA1 0.090 9 C6S CG3C31 -0.180 10 H61S HGA2 0.090 11 H62S HGA2 0.090 12 C1S CG3RC1 -0.090 13 H11S HGA1 0.090 14 N1 NG2R61 -0.340 15 C6 CG2R62 0.170 16 H6 HGR62 0.170 17 C2 CG2R63 0.510 18 O2 OG2D4 -0.410 19 N3 NG2R61 -0.460 20 H3 HGP1 0.360 21 C4 CG2R63 0.500 22 O4 OG2D4 -0.450 23 C5 CG2R62 -0.150 24 C5M CG331 -0.110 25 H51 HGA3 0.070 26 H52 HGA3 0.070 27 H53 HGA3 0.070 28 [ bonds ] C1S C2S C2S C3S C3S C4S C4S C5S C5S C1S C5S C6S C6S C1S C1S H11S C2S H21S C3S H31S C3S H32S C4S H41S C4S H42S C5S H51S C6S H61S C6S H62S C2S N1 N1 C2 N1 C6 C2 O2 C4 C5 C2 N3 N3 H3 N3 C4 C4 O4 C5 C5M C5 C6 C6 H6 C5M H51 C5M H52 C5M H53 [ impropers ] C2 N1 N3 O2 C4 C5 N3 O4 [ CNT2 ] [ atoms ] C4S CG3C52 -0.180 0 H41S HGA2 0.090 1 H42S HGA2 0.090 2 C2S CG3C51 -0.090 3 H21S HGA1 0.090 4 C3S CG3C52 -0.180 5 H31S HGA2 0.090 6 H32S HGA2 0.090 7 C5S CG3RC1 -0.090 8 H51S HGA1 0.090 9 C6S CG3C31 -0.180 10 H61S HGA2 0.090 11 H62S HGA2 0.090 12 C1S CG3RC1 -0.090 13 H11S HGA1 0.090 14 N1 NG2R61 -0.340 15 C6 CG2R62 0.170 16 H6 HGR62 0.170 17 C2 CG2R63 0.510 18 O2 OG2D4 -0.410 19 N3 NG2R61 -0.460 20 H3 HGP1 0.360 21 C4 CG2R63 0.500 22 O4 OG2D4 -0.450 23 C5 CG2R62 -0.150 24 C5M CG331 -0.110 25 H51 HGA3 0.070 26 H52 HGA3 0.070 27 H53 HGA3 0.070 28 [ bonds ] C1S C2S C2S C3S C3S C4S C4S C5S C5S C1S C5S C6S C6S C1S C1S H11S C2S H21S C3S H31S C3S H32S C4S H41S C4S H42S C5S H51S C6S H61S C6S H62S C2S N1 N1 C2 N1 C6 C2 O2 C4 C5 C2 N3 N3 H3 N3 C4 C4 O4 C5 C5M C5 C6 C6 H6 C5M H51 C5M H52 C5M H53 [ impropers ] C2 N1 N3 O2 C4 C5 N3 O4 [ CNT3 ] [ atoms ] C4S CG3C52 -0.180 0 H41S HGA2 0.090 1 H42S HGA2 0.090 2 C2S CG3C51 -0.090 3 H21S HGA1 0.090 4 C3S CG3C52 -0.180 5 H31S HGA2 0.090 6 H32S HGA2 0.090 7 C5S CG3RC1 -0.090 8 H51S HGA1 0.090 9 C6S CG3C31 -0.180 10 H61S HGA2 0.090 11 H62S HGA2 0.090 12 C1S CG3RC1 -0.090 13 H11S HGA1 0.090 14 N1 NG2R61 -0.340 15 C6 CG2R62 0.170 16 H6 HGR62 0.170 17 C2 CG2R63 0.510 18 O2 OG2D4 -0.410 19 N3 NG2R61 -0.460 20 H3 HGP1 0.360 21 C4 CG2R63 0.500 22 O4 OG2D4 -0.450 23 C5 CG2R62 -0.150 24 C5M CG331 -0.110 25 H51 HGA3 0.070 26 H52 HGA3 0.070 27 H53 HGA3 0.070 28 [ bonds ] C1S C2S C2S C3S C3S C4S C4S C5S C5S C1S C5S C6S C6S C1S C1S H11S C2S H21S C3S H31S C3S H32S C4S H41S C4S H42S C5S H51S C6S H61S C6S H62S C2S N1 N1 C2 N1 C6 C2 O2 C4 C5 C2 N3 N3 H3 N3 C4 C4 O4 C5 C5M C5 C6 C6 H6 C5M H51 C5M H52 C5M H53 [ impropers ] C2 N1 N3 O2 C4 C5 N3 O4 [ CNTH ] [ atoms ] C4S CG3C52 -0.180 0 H41S HGA2 0.090 1 H42S HGA2 0.090 2 C2S CG3C51 -0.090 3 H21S HGA1 0.090 4 C3S CG3C52 -0.180 5 H31S HGA2 0.090 6 H32S HGA2 0.090 7 C5S CG3RC1 -0.090 8 H51S HGA1 0.090 9 C6S CG3C31 -0.180 10 H61S HGA2 0.090 11 H62S HGA2 0.090 12 C1S CG3RC1 -0.090 13 H11S HGA1 0.090 14 N1 NG2R61 -0.340 15 C6 CG2R62 0.170 16 H6 HGR62 0.170 17 C2 CG2R63 0.510 18 O2 OG2D4 -0.410 19 N3 NG2R61 -0.460 20 H3 HGP1 0.360 21 C4 CG2R63 0.500 22 O4 OG2D4 -0.450 23 C5 CG2R62 -0.150 24 C5M CG331 -0.110 25 H51 HGA3 0.070 26 H52 HGA3 0.070 27 H53 HGA3 0.070 28 [ bonds ] C1S C2S C2S C3S C3S C4S C4S C5S C5S C1S C5S C6S C6S C1S C1S H11S C2S H21S C3S H31S C3S H32S C4S H41S C4S H42S C5S H51S C6S H61S C6S H62S C2S N1 N1 C2 N1 C6 C2 O2 C4 C5 C2 N3 N3 H3 N3 C4 C4 O4 C5 C5M C5 C6 C6 H6 C5M H51 C5M H52 C5M H53 [ impropers ] C2 N1 N3 O2 C4 C5 N3 O4 [ CO ] [ atoms ] C CM 0.021 0 O OM -0.021 1 [ CO2 ] [ atoms ] C CG2O7 0.600 0 OC1 OG2D5 -0.300 1 OC2 OG2D5 -0.300 2 [ bonds ] OC1 C OC2 C [ CO2M ] [ atoms ] C CST 0.596 0 OC1 OST -0.298 1 OC2 OST -0.298 2 [ bonds ] OC1 C OC2 C [ CO3 ] [ atoms ] C1 CG2O6 1.420 0 O1 OG2D2 -1.140 1 O2 OG2D2 -1.140 2 O3 OG2D2 -1.140 3 [ bonds ] C1 O1 C1 O2 C1 O3 [ impropers ] C1 O1 O2 O3 [ CPDE ] [ atoms ] C1 CG3C52 0.100 0 H11 HGA2 0.090 1 H12 HGA2 0.090 2 C2 CG2R51 -0.360 3 H2 HGR51 0.220 4 C3 CG2R51 -0.220 5 H3 HGR51 0.220 6 C4 CG2R51 -0.220 7 H4 HGR51 0.220 8 C5 CG2R51 -0.360 9 H5 HGR51 0.220 10 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C1 C1 H11 C1 H12 C2 H2 C3 H3 C4 H4 C5 H5 [ CPEN ] [ atoms ] C1 CC325A -0.180 0 H1A HCA25A 0.090 1 H1B HCA25A 0.090 2 C2 CC325A -0.180 3 H2A HCA25A 0.090 4 H2B HCA25A 0.090 5 C3 CC325A -0.180 6 H3A HCA25A 0.090 7 H3B HCA25A 0.090 8 C4 CC325A -0.180 9 H4A HCA25A 0.090 10 H4B HCA25A 0.090 11 C5 CC325A -0.180 12 H5A HCA25A 0.090 13 H5B HCA25A 0.090 14 [ bonds ] C1 H1A C1 H1B C1 C2 C2 H2A C2 H2B C2 C3 C3 H3A C3 H3B C3 C4 C4 H4A C4 H4B C4 C5 C5 H5A C5 H5B C5 C1 [ CPES ] [ atoms ] C1 CG3C52 -0.180 0 H11 HGA2 0.090 1 H12 HGA2 0.090 2 C2 CG3C52 -0.180 3 H21 HGA2 0.090 4 H22 HGA2 0.090 5 C3 CG3C52 -0.180 6 H31 HGA2 0.090 7 H32 HGA2 0.090 8 C4 CG3C52 -0.180 9 H41 HGA2 0.090 10 H42 HGA2 0.090 11 C5 CG3C52 -0.180 12 H51 HGA2 0.090 13 H52 HGA2 0.090 14 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C1 C1 H11 C1 H12 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C5 H51 C5 H52 [ CRBZ ] [ atoms ] C1 CG2R61 -0.180 0 H1 HGR61 0.180 1 C2 CG2R61 -0.180 2 H2 HGR61 0.180 3 C3 CG2R61 -0.180 4 H3 HGR61 0.180 5 C4 CG2R61 -0.270 6 H4 HGR61 0.270 7 C5 CG2R67 -0.200 8 C6 CG2R67 -0.200 9 C7 CG2R61 -0.270 10 H7 HGR61 0.270 11 C8 CG2R61 -0.180 12 H8 HGR61 0.180 13 C9 CG2R61 -0.180 14 H9 HGR61 0.180 15 C10 CG2R61 -0.180 16 H10 HGR61 0.180 17 C11 CG2RC0 0.200 18 N12 NG2R51 -0.300 19 H12 HGP1 0.300 20 C13 CG2RC0 0.200 21 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 N12 N12 C13 C13 C1 C5 C13 C6 C11 C1 H1 C2 H2 C3 H3 C4 H4 C7 H7 C8 H8 C9 H9 C10 H10 N12 H12 [ CROT ] [ atoms ] C12 CG331 -0.270 0 H121 HGA3 0.090 1 H122 HGA3 0.090 2 H123 HGA3 0.090 3 C13 CG2DC2 0.000 4 C14 CG2DC2 -0.150 5 H141 HGA4 0.150 6 C15 CG2O1 0.510 7 O29 OG2D1 -0.510 8 N21 NG2S1 -0.470 9 H211 HGP1 0.280 10 C16 CG331 -0.080 11 H131 HGA3 0.090 12 H132 HGA3 0.090 13 H133 HGA3 0.090 14 C20 CG331 -0.270 15 H201 HGA3 0.090 16 H202 HGA3 0.090 17 H203 HGA3 0.090 18 [ bonds ] C12 C13 C13 C14 C14 C15 C15 N21 N21 C16 C13 C20 C15 O29 C14 H141 N21 H211 C16 H131 C16 H132 C16 H133 C12 H121 C12 H122 C12 H123 C20 H201 C20 H202 C20 H203 [ impropers ] C15 C14 N21 O29 [ CSAD ] [ atoms ] C4S CG3C52 -0.180 0 H41S HGA2 0.090 1 H42S HGA2 0.090 2 C2S CG3C52 -0.180 3 H21S HGA2 0.090 4 H22S HGA2 0.090 5 C3S CG3C52 -0.180 6 H31S HGA2 0.090 7 H32S HGA2 0.090 8 C5S CG3RC1 -0.090 9 H51S HGA1 0.090 10 C6S CG3C31 -0.180 11 H61S HGA2 0.090 12 H62S HGA2 0.090 13 C1S CG3RC1 0.000 14 C5 CG2RC0 0.280 15 N7 NG2R50 -0.710 16 C8 CG2R53 0.340 17 H8 HGR52 0.120 18 N9 NG2R51 -0.050 19 N1 NG2R62 -0.740 20 C2 CG2R64 0.500 21 H2 HGR62 0.130 22 N3 NG2R62 -0.750 23 C4 CG2RC0 0.430 24 C6 CG2R64 0.460 25 N6 NG2S3 -0.770 26 H61 HGP4 0.380 27 H62 HGP4 0.380 28 [ bonds ] C1S C2S C2S C3S C3S C4S C4S C5S C5S C1S C5S C6S C6S C1S C2S H21S C2S H22S C3S H31S C3S H32S C4S H41S C4S H42S C5S H51S C6S H61S C6S H62S C1S N9 N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2 N1 C6 C2 N3 C4 C5 N7 C8 [ impropers ] C6 C5 N1 N6 N6 H62 H61 C6 [ CSCY ] [ atoms ] C4S CG3C52 -0.180 0 H41S HGA2 0.090 1 H42S HGA2 0.090 2 C2S CG3C52 -0.180 3 H21S HGA2 0.090 4 H22S HGA2 0.090 5 C3S CG3C52 -0.180 6 H31S HGA2 0.090 7 H32S HGA2 0.090 8 C5S CG3RC1 -0.090 9 H51S HGA1 0.090 10 C6S CG3C31 -0.180 11 H61S HGA2 0.090 12 H62S HGA2 0.090 13 C1S CG3RC1 0.000 14 N1 NG2R61 -0.130 15 C6 CG2R62 0.050 16 H6 HGR62 0.170 17 C2 CG2R63 0.520 18 O2 OG2D4 -0.490 19 N3 NG2R62 -0.660 20 C4 CG2R64 0.650 21 N4 NG2S3 -0.750 22 H41 HGP4 0.370 23 H42 HGP4 0.330 24 C5 CG2R62 -0.130 25 H5 HGR62 0.070 26 [ bonds ] C1S C2S C2S C3S C3S C4S C4S C5S C5S C1S C5S C6S C6S C1S C2S H21S C2S H22S C3S H31S C3S H32S C4S H41S C4S H42S C5S H51S C6S H61S C6S H62S C1S N1 N1 C2 N1 C6 C2 O2 C2 N3 N3 C4 C4 N4 N4 H41 N4 H42 C4 C5 C5 C6 C5 H5 C6 H6 [ impropers ] C4 C5 N3 N4 C2 N1 N3 O2 N4 H42 H41 C4 [ CSGU ] [ atoms ] C4S CG3C52 -0.180 0 H41S HGA2 0.090 1 H42S HGA2 0.090 2 C2S CG3C52 -0.180 3 H21S HGA2 0.090 4 H22S HGA2 0.090 5 C3S CG3C52 -0.180 6 H31S HGA2 0.090 7 H32S HGA2 0.090 8 C5S CG3RC1 -0.090 9 H51S HGA1 0.090 10 C6S CG3C31 -0.180 11 H61S HGA2 0.090 12 H62S HGA2 0.090 13 C1S CG3RC1 0.000 14 N9 NG2R51 -0.020 15 C4 CG2RC0 0.260 16 N3 NG2R62 -0.740 17 C2 CG2R64 0.750 18 N1 NG2R61 -0.340 19 H1 HGP1 0.260 20 N2 NG2S3 -0.680 21 H21 HGP4 0.320 22 H22 HGP4 0.350 23 C6 CG2R63 0.540 24 O6 OG2D4 -0.510 25 C5 CG2RC0 0.000 26 N7 NG2R50 -0.600 27 C8 CG2R53 0.250 28 H8 HGR52 0.160 29 [ bonds ] C1S C2S C2S C3S C3S C4S C4S C5S C5S C1S C5S C6S C6S C1S C2S H21S C2S H22S C3S H31S C3S H32S C4S H41S C4S H42S C5S H51S C6S H61S C6S H62S C1S N9 N9 C4 N9 C8 C4 N3 C8 H8 C4 C5 N3 C2 C2 N2 C2 N1 N2 H21 N2 H22 N1 H1 N1 C6 C6 O6 C6 C5 C5 N7 N7 C8 [ impropers ] C2 N1 N3 N2 N2 H22 H21 C2 C6 C5 N1 O6 [ CSTH ] [ atoms ] C4S CG3C52 -0.180 0 H41S HGA2 0.090 1 H42S HGA2 0.090 2 C2S CG3C52 -0.180 3 H21S HGA2 0.090 4 H22S HGA2 0.090 5 C3S CG3C52 -0.180 6 H31S HGA2 0.090 7 H32S HGA2 0.090 8 C5S CG3RC1 -0.090 9 H51S HGA1 0.090 10 C6S CG3C31 -0.180 11 H61S HGA2 0.090 12 H62S HGA2 0.090 13 C1S CG3RC1 0.000 14 N1 NG2R61 -0.340 15 C6 CG2R62 0.170 16 H6 HGR62 0.170 17 C2 CG2R63 0.510 18 O2 OG2D4 -0.410 19 N3 NG2R61 -0.460 20 H3 HGP1 0.360 21 C4 CG2R63 0.500 22 O4 OG2D4 -0.450 23 C5 CG2R62 -0.150 24 C5M CG331 -0.110 25 H51 HGA3 0.070 26 H52 HGA3 0.070 27 H53 HGA3 0.070 28 [ bonds ] C1S C2S C2S C3S C3S C4S C4S C5S C5S C1S C5S C6S C6S C1S C2S H21S C2S H22S C3S H31S C3S H32S C4S H41S C4S H42S C5S H51S C6S H61S C6S H62S C1S N1 N1 C2 N1 C6 C2 O2 C4 C5 C2 N3 N3 H3 N3 C4 C4 O4 C5 C5M C5 C6 C6 H6 C5M H51 C5M H52 C5M H53 [ impropers ] C2 N1 N3 O2 C4 C5 N3 O4 [ CUME ] [ atoms ] CA1 CG2R61 -0.115 0 HA1 HGR61 0.115 1 CA2 CG2R61 -0.115 2 HA2 HGR61 0.115 3 CA3 CG2R61 -0.115 4 HA3 HGR61 0.115 5 CA4 CG2R61 0.000 6 CA5 CG2R61 -0.115 7 HA5 HGR61 0.115 8 CA6 CG2R61 -0.115 9 HA6 HGR61 0.115 10 C4 CG311 -0.090 11 H41 HGA1 0.090 12 C3 CG331 -0.270 13 H31 HGA3 0.090 14 H32 HGA3 0.090 15 H33 HGA3 0.090 16 C5 CG331 -0.270 17 H51 HGA3 0.090 18 H52 HGA3 0.090 19 H53 HGA3 0.090 20 [ bonds ] CA1 HA1 CA1 CA2 CA2 HA2 CA3 HA3 CA3 CA4 CA5 HA5 CA5 CA6 CA6 HA6 C3 H31 C3 H32 C3 H33 CA4 C4 C3 C4 C4 H41 C4 C5 C5 H51 C5 H52 C5 H53 CA6 CA1 CA4 CA5 CA2 CA3 [ CYIN ] [ atoms ] N1 NG2R51 -0.450 0 H1 HGP1 0.370 1 C2 CG2RC0 0.230 2 C3 CG2R61 -0.290 3 H3 HGR61 0.170 4 C4 CG2R61 -0.130 5 H4 HGR61 0.160 6 C5 CG2R61 -0.080 7 C6 CG2R61 -0.280 8 H6 HGR61 0.200 9 C7 CG2RC0 0.260 10 C8 CG2R51 -0.400 11 H8 HGR51 0.180 12 C9 CG2R51 -0.020 13 H9 HGR52 0.160 14 C10 CG1N1 0.390 15 N10 NG1T1 -0.470 16 [ bonds ] N1 C2 C2 C3 C4 C5 C6 C7 C7 C8 C9 N1 N1 H1 C3 H3 C4 H4 C5 C10 C6 H6 C8 H8 C9 H9 C3 C4 C5 C6 C7 C2 C8 C9 [ CYS2 ] ; disulfide cystine residue provided by Michel Cuendet [ atoms ] N NH1 -0.47 0 HN H 0.31 1 CA CT1 0.07 2 HA HB1 0.09 3 CB CT2 -0.10 4 HB1 HA2 0.09 5 HB2 HA2 0.09 6 SG SM -0.08 7 C C 0.51 8 O O -0.51 9 [ bonds ] CB CA SG CB N HN N CA C CA C +N CA HA CB HB1 CB HB2 O C [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ CYS ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2 -0.110 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 SG S -0.230 7 HG1 HS 0.160 8 C C 0.510 9 O O -0.510 10 [ bonds ] CB CA SG CB N HN N CA C CA C +N CA HA CB HB1 CB HB2 SG HG1 O C [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ CYT ] [ atoms ] P P 1.500 0 O1P ON3 -0.780 1 O2P ON3 -0.780 2 O5' ON2 -0.570 3 C5' CN8B -0.080 4 H5' HN8 0.090 5 H5'' HN8 0.090 6 C4' CN7 0.160 7 H4' HN7 0.090 8 O4' ON6B -0.500 9 C1' CN7B 0.160 10 H1' HN7 0.090 11 N1 NN2 -0.130 12 C6 CN3 0.050 13 H6 HN3 0.170 14 C5 CN3 -0.130 15 H5 HN3 0.070 16 C2 CN1 0.520 17 O2 ON1C -0.490 18 N3 NN3 -0.660 19 C4 CN2 0.650 20 N4 NN1 -0.750 21 H41 HN1 0.370 22 H42 HN1 0.330 23 C2' CN7B 0.140 24 H2'' HN7 0.090 25 O2' ON5 -0.660 26 H2' HN5 0.430 27 C3' CN7 0.010 28 H3' HN7 0.090 29 O3' ON2 -0.570 30 [ bonds ] P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 C2 N3 C4 N4 N4 H41 N4 H42 C4 C5 C2' C3' C3' O3' O3' +P C2' O2' O2' H2' C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C5 H5 C6 H6 C2 O2 C5 C6 N3 C4 [ impropers ] C2 N1 N3 O2 C4 N3 C5 N4 N4 C4 H41 H42 [ DALTOL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC312 0.140 9 H3 HCA1 0.090 10 O3 OC311 -0.650 11 HO3 HCP1 0.420 12 C4 CC312 0.140 13 H4 HCA1 0.090 14 O4 OC311 -0.650 15 HO4 HCP1 0.420 16 C5 CC312 0.140 17 H5 HCA1 0.090 18 O5 OC311 -0.650 19 HO5 HCP1 0.420 20 C6 CC322 0.050 21 H61 HCA2 0.090 22 H62 HCA2 0.090 23 O6 OC311 -0.650 24 HO6 HCP1 0.420 25 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 [ DAPC ] [ atoms ] N NTL -0.600 0 C12 CTL2 -0.100 1 H12A HL 0.250 2 H12B HL 0.250 3 C13 CTL5 -0.350 4 H13A HL 0.250 5 H13B HL 0.250 6 H13C HL 0.250 7 C14 CTL5 -0.350 8 H14A HL 0.250 9 H14B HL 0.250 10 H14C HL 0.250 11 C15 CTL5 -0.350 12 H15A HL 0.250 13 H15B HL 0.250 14 H15C HL 0.250 15 C11 CTL2 -0.080 16 H11A HAL2 0.090 17 H11B HAL2 0.090 18 P PL 1.500 19 O13 O2L -0.780 20 O14 O2L -0.780 21 O12 OSLP -0.570 22 O11 OSLP -0.570 23 C1 CTL2 -0.080 24 HA HAL2 0.090 25 HB HAL2 0.090 26 C2 CTL1 0.170 27 HS HAL1 0.090 28 O21 OSL -0.490 29 C21 CL 0.900 30 O22 OBL -0.630 31 C22 CTL2 -0.220 32 H2R HAL2 0.090 33 H2S HAL2 0.090 34 C3 CTL2 0.080 35 HX HAL2 0.090 36 HY HAL2 0.090 37 O31 OSL -0.490 38 C31 CL 0.900 39 O32 OBL -0.630 40 C32 CTL2 -0.220 41 H2X HAL2 0.090 42 H2Y HAL2 0.090 43 C23 CTL2 -0.180 44 H3R HAL2 0.090 45 H3S HAL2 0.090 46 C24 CTL2 -0.180 47 H4R HAL2 0.090 48 H4S HAL2 0.090 49 C25 CEL1 -0.150 50 H5R HEL1 0.150 51 C26 CEL1 -0.150 52 H6R HEL1 0.150 53 C27 CTL2 -0.180 54 H7R HAL2 0.090 55 H7S HAL2 0.090 56 C28 CEL1 -0.150 57 H8R HEL1 0.150 58 C29 CEL1 -0.150 59 H9R HEL1 0.150 60 C210 CTL2 -0.180 61 H10R HAL2 0.090 62 H10S HAL2 0.090 63 C211 CEL1 -0.150 64 H11R HEL1 0.150 65 C212 CEL1 -0.150 66 H12R HEL1 0.150 67 C213 CTL2 -0.180 68 H13R HAL2 0.090 69 H13S HAL2 0.090 70 C214 CEL1 -0.150 71 H14R HEL1 0.150 72 C215 CEL1 -0.150 73 H15R HEL1 0.150 74 C216 CTL2 -0.180 75 H16R HAL2 0.090 76 H16S HAL2 0.090 77 C217 CTL2 -0.180 78 H17R HAL2 0.090 79 H17S HAL2 0.090 80 C218 CTL2 -0.180 81 H18R HAL2 0.090 82 H18S HAL2 0.090 83 C219 CTL2 -0.180 84 H19R HAL2 0.090 85 H19S HAL2 0.090 86 C220 CTL3 -0.270 87 H20R HAL3 0.090 88 H20S HAL3 0.090 89 H20T HAL3 0.090 90 C33 CTL2 -0.180 91 H3X HAL2 0.090 92 H3Y HAL2 0.090 93 C34 CTL2 -0.180 94 H4X HAL2 0.090 95 H4Y HAL2 0.090 96 C35 CEL1 -0.150 97 H5X HEL1 0.150 98 C36 CEL1 -0.150 99 H6X HEL1 0.150 100 C37 CTL2 -0.180 101 H7X HAL2 0.090 102 H7Y HAL2 0.090 103 C38 CEL1 -0.150 104 H8X HEL1 0.150 105 C39 CEL1 -0.150 106 H9X HEL1 0.150 107 C310 CTL2 -0.180 108 H10X HAL2 0.090 109 H10Y HAL2 0.090 110 C311 CEL1 -0.150 111 H11X HEL1 0.150 112 C312 CEL1 -0.150 113 H12X HEL1 0.150 114 C313 CTL2 -0.180 115 H13X HAL2 0.090 116 H13Y HAL2 0.090 117 C314 CEL1 -0.150 118 H14X HEL1 0.150 119 C315 CEL1 -0.150 120 H15X HEL1 0.150 121 C316 CTL2 -0.180 122 H16X HAL2 0.090 123 H16Y HAL2 0.090 124 C317 CTL2 -0.180 125 H17X HAL2 0.090 126 H17Y HAL2 0.090 127 C318 CTL2 -0.180 128 H18X HAL2 0.090 129 H18Y HAL2 0.090 130 C319 CTL2 -0.180 131 H19X HAL2 0.090 132 H19Y HAL2 0.090 133 C320 CTL3 -0.270 134 H20X HAL3 0.090 135 H20Y HAL3 0.090 136 H20Z HAL3 0.090 137 [ bonds ] N C13 N C14 N C15 C13 H13A C13 H13B C13 H13C C14 H14A C14 H14B C14 H14C C15 H15A C15 H15B C15 H15C N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O11 C1 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 C21 O21 C21 C22 C22 C23 C22 H2R C22 H2S C23 C24 C23 H3R C23 H3S C24 C25 C24 H4R C24 H4S C25 H5R C26 C27 C26 H6R C27 C28 C27 H7R C27 H7S C28 H8R C29 C210 C29 H9R C210 C211 C210 H10R C210 H10S C211 H11R C212 C213 C212 H12R C213 C214 C213 H13R C213 H13S C214 H14R C215 C216 C215 H15R C216 C217 C216 H16R C216 H16S C217 C218 C217 H17R C217 H17S C218 C219 C218 H18R C218 H18S C219 C220 C219 H19R C219 H19S C220 H20T C220 H20R C220 H20S C31 O31 C31 C32 C32 C33 C32 H2X C32 H2Y C33 C34 C33 H3X C33 H3Y C34 C35 C34 H4X C34 H4Y C35 H5X C36 C37 C36 H6X C37 C38 C37 H7X C37 H7Y C38 H8X C39 C310 C39 H9X C310 C311 C310 H10X C310 H10Y C311 H11X C312 C313 C312 H12X C313 C314 C313 H13X C313 H13Y C314 H14X C315 C316 C315 H15X C316 C317 C316 H16X C316 H16Y C317 C318 C317 H17X C317 H17Y C318 C319 C318 H18X C318 H18Y C319 C320 C319 H19X C319 H19Y C320 H20Z C320 H20X C320 H20Y C21 O22 C25 C26 C28 C29 C211 C212 C214 C215 C31 O32 C35 C36 C38 C39 C311 C312 C314 C315 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DARAOL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC312 0.140 9 H3 HCA1 0.090 10 O3 OC311 -0.650 11 HO3 HCP1 0.420 12 C4 CC312 0.140 13 H4 HCA1 0.090 14 O4 OC311 -0.650 15 HO4 HCP1 0.420 16 C5 CC322 0.050 17 H51 HCA2 0.090 18 H52 HCA2 0.090 19 O5 OC311 -0.650 20 HO5 HCP1 0.420 21 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H51 C5 O5 O5 HO5 C5 H52 [ DBRE ] [ atoms ] C1 CG311 0.100 0 BR11 BRGA2 -0.040 1 BR12 BRGA2 -0.040 2 H13 HGA1 0.220 3 C2 CG331 -0.510 4 H21 HGA3 0.090 5 H22 HGA3 0.090 6 H23 HGA3 0.090 7 [ bonds ] C1 BR11 C1 BR12 C1 H13 C1 C2 C2 H21 C2 H22 C2 H23 [ DCA ] [ atoms ] C3 CG311 0.140 0 O3 OG311 -0.650 1 H3' HGP1 0.420 2 H3 HGA1 0.090 3 C4 CG321 -0.180 4 H4A HGA2 0.090 5 H4B HGA2 0.090 6 C5 CG311 -0.090 7 H5 HGA1 0.090 8 C6 CG321 -0.180 9 H6A HGA2 0.090 10 H6B HGA2 0.090 11 C7 CG321 -0.180 12 H7A HGA2 0.090 13 H7B HGA2 0.090 14 C8 CG311 -0.090 15 H8 HGA1 0.090 16 C14 CG3RC1 -0.090 17 H14 HGA1 0.090 18 C15 CG3C52 -0.180 19 H15A HGA2 0.090 20 H15B HGA2 0.090 21 C16 CG3C52 -0.180 22 H16A HGA2 0.090 23 H16B HGA2 0.090 24 C17 CG3C51 -0.090 25 H17 HGA1 0.090 26 C13 CG3RC1 0.000 27 C18 CG331 -0.270 28 H18A HGA3 0.090 29 H18B HGA3 0.090 30 H18C HGA3 0.090 31 C12 CG311 0.140 32 H12 HGA1 0.090 33 O12 OG311 -0.650 34 H12' HGP1 0.420 35 C11 CG321 -0.180 36 H11A HGA2 0.090 37 H11B HGA2 0.090 38 C9 CG311 -0.090 39 H9 HGA1 0.090 40 C10 CG301 0.000 41 C19 CG331 -0.270 42 H19A HGA3 0.090 43 H19B HGA3 0.090 44 H19C HGA3 0.090 45 C1 CG321 -0.180 46 H1A HGA2 0.090 47 H1B HGA2 0.090 48 C2 CG321 -0.180 49 H2A HGA2 0.090 50 H2B HGA2 0.090 51 C20 CG311 -0.090 52 H20 HGA1 0.090 53 C21 CG331 -0.270 54 H21A HGA3 0.090 55 H21B HGA3 0.090 56 H21C HGA3 0.090 57 C22 CG321 -0.180 58 H22A HGA2 0.090 59 H22B HGA2 0.090 60 C23 CG321 -0.180 61 H23A HGA2 0.090 62 H23B HGA2 0.090 63 CD CG2O3 0.520 64 OE1 OG2D2 -0.760 65 OE2 OG2D2 -0.760 66 [ bonds ] C3 O3 C3 H3 O3 H3' C3 C4 C4 H4A C4 H4B C4 C5 C5 H5 C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C C10 C1 C1 H1A C1 H1B C1 C2 C2 H2A C2 H2B C2 C3 C5 C6 C6 H6A C6 H6B C6 C7 C7 H7A C7 H7B C7 C8 C8 H8 C8 C9 C9 H9 C9 C10 C8 C14 C14 H14 C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C C13 C12 C12 H12 C12 O12 O12 H12' C12 C11 C11 H11A C11 H11B C11 C9 C14 C15 C15 H15A C15 H15B C15 C16 C16 H16A C16 H16B C16 C17 C17 H17 C17 C13 C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C C20 C22 C22 H22A C22 H22B C22 C23 C23 H23A C23 H23B C23 CD CD OE1 CD OE2 [ impropers ] CD OE2 OE1 C23 [ DCLE ] [ atoms ] C1 CG311 0.120 0 CL11 CLGA1 -0.040 1 CL12 CLGA1 -0.040 2 H13 HGA1 0.220 3 C2 CG331 -0.530 4 H21 HGA3 0.090 5 H22 HGA3 0.090 6 H23 HGA3 0.090 7 [ bonds ] C1 CL11 C1 CL12 C1 H13 C1 C2 C2 H21 C2 H22 C2 H23 [ DECB ] [ atoms ] C1 CG331 -0.270 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 C2 CG321 0.050 4 H21 HGA2 0.090 5 H22 HGA2 0.090 6 N3 NG2S1 -0.380 7 H3 HGP1 0.320 8 C4 CG2O6 0.200 9 O41 OG2D1 -0.390 10 O42 OG302 -0.320 11 C5 CG321 0.160 12 H51 HGA2 0.090 13 H52 HGA2 0.090 14 C6 CG331 -0.270 15 H61 HGA3 0.090 16 H62 HGA3 0.090 17 H63 HGA3 0.090 18 [ bonds ] C1 H11 C1 H12 C1 H13 C1 C2 C2 H21 C2 H22 C2 N3 N3 H3 N3 C4 C4 O41 C4 O42 O42 C5 C5 H51 C5 H52 C5 C6 C6 H61 C6 H62 C6 H63 [ impropers ] C4 N3 O41 O42 [ DEDS ] [ atoms ] H1 HGA2 0.090 0 H2 HGA2 0.090 1 CM1 CG321 -0.100 2 S2 SG301 -0.080 3 S3 SG301 -0.080 4 CM4 CG321 -0.100 5 H4 HGA2 0.090 6 H5 HGA2 0.090 7 CM0 CG331 -0.270 8 H01 HGA3 0.090 9 H02 HGA3 0.090 10 H03 HGA3 0.090 11 CM5 CG331 -0.270 12 H51 HGA3 0.090 13 H52 HGA3 0.090 14 H53 HGA3 0.090 15 [ bonds ] H1 CM1 H2 CM1 CM1 CM0 CM1 S2 S2 S3 S3 CM4 CM4 H4 CM4 H5 CM4 CM5 CM0 H01 CM0 H02 CM0 H03 CM5 H51 CM5 H52 CM5 H53 [ DEET ] [ atoms ] C1 CC33A -0.270 0 H11 HCA3A 0.090 1 H12 HCA3A 0.090 2 H13 HCA3A 0.090 3 C2 CC32A -0.010 4 H21 HCA2A 0.090 5 H22 HCA2A 0.090 6 O3 OC30A -0.340 7 C4 CC32A -0.010 8 H41 HCA2A 0.090 9 H42 HCA2A 0.090 10 C5 CC33A -0.270 11 H51 HCA3A 0.090 12 H52 HCA3A 0.090 13 H53 HCA3A 0.090 14 [ bonds ] C1 C2 C2 O3 O3 C4 C4 C5 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C4 H41 C4 H42 C5 H51 C5 H52 C5 H53 [ DETE ] [ atoms ] C1 CG331 -0.270 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 C2 CG321 -0.010 4 H21 HGA2 0.090 5 H22 HGA2 0.090 6 O3 OG301 -0.340 7 C4 CG321 -0.010 8 H41 HGA2 0.090 9 H42 HGA2 0.090 10 C5 CG331 -0.270 11 H51 HGA3 0.090 12 H52 HGA3 0.090 13 H53 HGA3 0.090 14 [ bonds ] C1 C2 C2 O3 O3 C4 C4 C5 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C4 H41 C4 H42 C5 H51 C5 H52 C5 H53 [ DFB ] [ atoms ] C1 CG2R61 -0.260 0 H1 HGR62 0.230 1 C2 CG2R66 0.270 2 F2 FGR1 -0.190 3 C3 CG2R61 -0.230 4 H3 HGR62 0.190 5 C4 CG2R66 0.270 6 F4 FGR1 -0.190 7 C5 CG2R61 -0.260 8 H5 HGR62 0.230 9 C6 CG2R61 -0.320 10 H6 HGR61 0.260 11 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 C1 H1 C2 F2 C3 H3 C4 F4 C5 H5 C6 H6 [ DFET ] [ atoms ] H13 HGA3 0.090 0 C1 CG331 -0.230 1 C2 CG312 0.240 2 H21 HGA7 0.100 3 F22 FGA2 -0.190 4 F23 FGA2 -0.190 5 H11 HGA3 0.090 6 H12 HGA3 0.090 7 [ bonds ] C1 H11 C1 H12 C1 H13 C1 C2 C2 F23 C2 F22 C2 H21 [ DFT ] [ atoms ] C1 CG2R61 -0.240 0 C2 CG2R66 0.280 1 C3 CG2R61 -0.240 2 C4 CG2R66 0.220 3 C5 CG2R61 0.100 4 C6 CG2R61 -0.280 5 H1 HGR62 0.210 6 F2 FGR1 -0.210 7 H3 HGR62 0.190 8 F4 FGR1 -0.210 9 C5M CG331 -0.240 10 H51 HGA3 0.070 11 H52 HGA3 0.070 12 H53 HGA3 0.070 13 H6 HGR61 0.210 14 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 C1 H1 C2 F2 C3 H3 C4 F4 C5 C5M C6 H6 C5M H51 C5M H52 C5M H53 [ DGLUOL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC312 0.140 9 H3 HCA1 0.090 10 O3 OC311 -0.650 11 HO3 HCP1 0.420 12 C4 CC312 0.140 13 H4 HCA1 0.090 14 O4 OC311 -0.650 15 HO4 HCP1 0.420 16 C5 CC312 0.140 17 H5 HCA1 0.090 18 O5 OC311 -0.650 19 HO5 HCP1 0.420 20 C6 CC322 0.050 21 H61 HCA2 0.090 22 H62 HCA2 0.090 23 O6 OC311 -0.650 24 HO6 HCP1 0.420 25 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 [ DGULOL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC312 0.140 9 H3 HCA1 0.090 10 O3 OC311 -0.650 11 HO3 HCP1 0.420 12 C4 CC312 0.140 13 H4 HCA1 0.090 14 O4 OC311 -0.650 15 HO4 HCP1 0.420 16 C5 CC312 0.140 17 H5 HCA1 0.090 18 O5 OC311 -0.650 19 HO5 HCP1 0.420 20 C6 CC322 0.050 21 H61 HCA2 0.090 22 H62 HCA2 0.090 23 O6 OC311 -0.650 24 HO6 HCP1 0.420 25 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 [ DIDIOL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC312 0.140 9 H3 HCA1 0.090 10 O3 OC311 -0.650 11 HO3 HCP1 0.420 12 C4 CC312 0.140 13 H4 HCA1 0.090 14 O4 OC311 -0.650 15 HO4 HCP1 0.420 16 C5 CC312 0.140 17 H5 HCA1 0.090 18 O5 OC311 -0.650 19 HO5 HCP1 0.420 20 C6 CC322 0.050 21 H61 HCA2 0.090 22 H62 HCA2 0.090 23 O6 OC311 -0.650 24 HO6 HCP1 0.420 25 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 [ DIHE ] [ atoms ] C1 CG331 -0.270 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 C2 CG2D1 -0.150 4 H21 HGA4 0.150 5 C3 CG2D1 -0.150 6 H31 HGA4 0.150 7 C4 CG321 -0.180 8 H41 HGA2 0.090 9 H42 HGA2 0.090 10 C5 CG2D1 -0.150 11 H51 HGA4 0.150 12 C6 CG2D1 -0.150 13 H61 HGA4 0.150 14 C7 CG331 -0.270 15 H71 HGA3 0.090 16 H72 HGA3 0.090 17 H73 HGA3 0.090 18 [ bonds ] C1 H11 C1 H12 C1 H13 C1 C2 C2 H21 C3 H31 C3 C4 C4 H41 C4 H42 C4 C5 C5 H51 C6 H61 C6 C7 C7 H71 C7 H72 C7 H73 C2 C3 C5 C6 [ DIOL ] [ atoms ] O1 OG3C51 -0.400 0 C2 CG3C52 0.160 1 H21 HGA2 0.090 2 H22 HGA2 0.090 3 O3 OG3C51 -0.400 4 C4 CG3C52 0.050 5 H41 HGA2 0.090 6 H42 HGA2 0.090 7 C5 CG3C52 0.050 8 H51 HGA2 0.090 9 H52 HGA2 0.090 10 [ bonds ] O1 C2 C2 O3 O3 C4 C4 C5 C5 O1 C2 H21 C2 H22 C4 H41 C4 H42 C5 H51 C5 H52 [ DIOX ] [ atoms ] O1 OG3C61 -0.400 0 C2 CG321 0.020 1 H21 HGA2 0.090 2 H22 HGA2 0.090 3 C3 CG321 0.020 4 H31 HGA2 0.090 5 H32 HGA2 0.090 6 O4 OG3C61 -0.400 7 C5 CG321 0.020 8 H51 HGA2 0.090 9 H52 HGA2 0.090 10 C6 CG321 0.020 11 H61 HGA2 0.090 12 H62 HGA2 0.090 13 [ bonds ] O1 C2 C2 C3 C3 O4 O4 C5 C5 C6 C6 O1 C2 H21 C2 H22 C3 H31 C3 H32 C6 H61 C6 H62 C5 H51 C5 H52 [ DIPE ] [ atoms ] C1 CG2D2 -0.420 0 H11 HGA5 0.210 1 H12 HGA5 0.210 2 C2 CG2D1 -0.150 3 H21 HGA4 0.150 4 C3 CG321 -0.180 5 H31 HGA2 0.090 6 H32 HGA2 0.090 7 C4 CG2D1 -0.150 8 H41 HGA4 0.150 9 C5 CG2D2 -0.420 10 H51 HGA5 0.210 11 H52 HGA5 0.210 12 [ bonds ] C1 H11 C1 H12 C2 H21 C2 C3 C3 H31 C3 H32 C3 C4 C4 H41 C5 H51 C5 H52 C1 C2 C4 C5 [ DITH ] [ atoms ] S1 SG311 -0.220 0 C2 CG321 -0.070 1 H21 HGA2 0.090 2 H22 HGA2 0.090 3 C3 CG321 -0.070 4 H31 HGA2 0.090 5 H32 HGA2 0.090 6 S4 SG311 -0.220 7 C5 CG321 -0.070 8 H51 HGA2 0.090 9 H52 HGA2 0.090 10 C6 CG321 -0.070 11 H61 HGA2 0.090 12 H62 HGA2 0.090 13 [ bonds ] S1 C2 C2 C3 C3 S4 S4 C5 C5 C6 C6 S1 C2 H21 C2 H22 C3 H31 C3 H32 C5 H51 C5 H52 C6 H61 C6 H62 [ DIXB ] [ atoms ] O1 OG3C61 -0.400 0 C2 CG321 0.220 1 H21 HGA2 0.090 2 H22 HGA2 0.090 3 O3 OG3C61 -0.400 4 C4 CG321 0.020 5 H41 HGA2 0.090 6 H42 HGA2 0.090 7 C5 CG321 -0.180 8 H51 HGA2 0.090 9 H52 HGA2 0.090 10 C6 CG321 0.020 11 H61 HGA2 0.090 12 H62 HGA2 0.090 13 [ bonds ] O1 C2 C2 O3 O3 C4 C4 C5 C5 C6 C6 O1 C2 H21 C2 H22 C4 H41 C4 H42 C6 H61 C6 H62 C5 H51 C5 H52 [ DLPA ] [ atoms ] P PL 1.500 0 O13 O2L -0.820 1 O14 O2L -0.820 2 O12 OHL -0.680 3 H12 HOL 0.340 4 O11 OSLP -0.620 5 C1 CTL2 -0.080 6 HA HAL2 0.090 7 HB HAL2 0.090 8 C2 CTL1 0.170 9 HS HAL1 0.090 10 O21 OSL -0.490 11 C21 CL 0.900 12 O22 OBL -0.630 13 C22 CTL2 -0.220 14 H2R HAL2 0.090 15 H2S HAL2 0.090 16 C3 CTL2 0.080 17 HX HAL2 0.090 18 HY HAL2 0.090 19 O31 OSL -0.490 20 C31 CL 0.900 21 O32 OBL -0.630 22 C32 CTL2 -0.220 23 H2X HAL2 0.090 24 H2Y HAL2 0.090 25 C23 CTL2 -0.180 26 H3R HAL2 0.090 27 H3S HAL2 0.090 28 C24 CTL2 -0.180 29 H4R HAL2 0.090 30 H4S HAL2 0.090 31 C25 CTL2 -0.180 32 H5R HAL2 0.090 33 H5S HAL2 0.090 34 C26 CTL2 -0.180 35 H6R HAL2 0.090 36 H6S HAL2 0.090 37 C27 CTL2 -0.180 38 H7R HAL2 0.090 39 H7S HAL2 0.090 40 C28 CTL2 -0.180 41 H8R HAL2 0.090 42 H8S HAL2 0.090 43 C29 CTL2 -0.180 44 H9R HAL2 0.090 45 H9S HAL2 0.090 46 C210 CTL2 -0.180 47 H10R HAL2 0.090 48 H10S HAL2 0.090 49 C211 CTL2 -0.180 50 H11R HAL2 0.090 51 H11S HAL2 0.090 52 C212 CTL3 -0.270 53 H12R HAL3 0.090 54 H12S HAL3 0.090 55 H12T HAL3 0.090 56 C33 CTL2 -0.180 57 H3X HAL2 0.090 58 H3Y HAL2 0.090 59 C34 CTL2 -0.180 60 H4X HAL2 0.090 61 H4Y HAL2 0.090 62 C35 CTL2 -0.180 63 H5X HAL2 0.090 64 H5Y HAL2 0.090 65 C36 CTL2 -0.180 66 H6X HAL2 0.090 67 H6Y HAL2 0.090 68 C37 CTL2 -0.180 69 H7X HAL2 0.090 70 H7Y HAL2 0.090 71 C38 CTL2 -0.180 72 H8X HAL2 0.090 73 H8Y HAL2 0.090 74 C39 CTL2 -0.180 75 H9X HAL2 0.090 76 H9Y HAL2 0.090 77 C310 CTL2 -0.180 78 H10X HAL2 0.090 79 H10Y HAL2 0.090 80 C311 CTL2 -0.180 81 H11X HAL2 0.090 82 H11Y HAL2 0.090 83 C312 CTL3 -0.270 84 H12X HAL3 0.090 85 H12Y HAL3 0.090 86 H12Z HAL3 0.090 87 [ bonds ] O12 P P O11 P O13 P O14 O12 H12 O11 C1 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 H12T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 H12Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DLPC ] [ atoms ] N NTL -0.600 0 C13 CTL5 -0.350 1 H13A HL 0.250 2 H13B HL 0.250 3 H13C HL 0.250 4 C14 CTL5 -0.350 5 H14A HL 0.250 6 H14B HL 0.250 7 H14C HL 0.250 8 C15 CTL5 -0.350 9 H15A HL 0.250 10 H15B HL 0.250 11 H15C HL 0.250 12 C12 CTL2 -0.100 13 H12A HL 0.250 14 H12B HL 0.250 15 C11 CTL2 -0.080 16 H11A HAL2 0.090 17 H11B HAL2 0.090 18 P PL 1.500 19 O13 O2L -0.780 20 O14 O2L -0.780 21 O11 OSLP -0.570 22 O12 OSLP -0.570 23 C1 CTL2 -0.080 24 HA HAL2 0.090 25 HB HAL2 0.090 26 C2 CTL1 0.170 27 HS HAL1 0.090 28 O21 OSL -0.490 29 C21 CL 0.900 30 O22 OBL -0.630 31 C22 CTL2 -0.220 32 H2R HAL2 0.090 33 H2S HAL2 0.090 34 C3 CTL2 0.080 35 HX HAL2 0.090 36 HY HAL2 0.090 37 O31 OSL -0.490 38 C31 CL 0.900 39 O32 OBL -0.630 40 C32 CTL2 -0.220 41 H2X HAL2 0.090 42 H2Y HAL2 0.090 43 C23 CTL2 -0.180 44 H3R HAL2 0.090 45 H3S HAL2 0.090 46 C24 CTL2 -0.180 47 H4R HAL2 0.090 48 H4S HAL2 0.090 49 C25 CTL2 -0.180 50 H5R HAL2 0.090 51 H5S HAL2 0.090 52 C26 CTL2 -0.180 53 H6R HAL2 0.090 54 H6S HAL2 0.090 55 C27 CTL2 -0.180 56 H7R HAL2 0.090 57 H7S HAL2 0.090 58 C28 CTL2 -0.180 59 H8R HAL2 0.090 60 H8S HAL2 0.090 61 C29 CTL2 -0.180 62 H9R HAL2 0.090 63 H9S HAL2 0.090 64 C210 CTL2 -0.180 65 H10R HAL2 0.090 66 H10S HAL2 0.090 67 C211 CTL2 -0.180 68 H11R HAL2 0.090 69 H11S HAL2 0.090 70 C212 CTL3 -0.270 71 H12R HAL3 0.090 72 H12S HAL3 0.090 73 H12T HAL3 0.090 74 C33 CTL2 -0.180 75 H3X HAL2 0.090 76 H3Y HAL2 0.090 77 C34 CTL2 -0.180 78 H4X HAL2 0.090 79 H4Y HAL2 0.090 80 C35 CTL2 -0.180 81 H5X HAL2 0.090 82 H5Y HAL2 0.090 83 C36 CTL2 -0.180 84 H6X HAL2 0.090 85 H6Y HAL2 0.090 86 C37 CTL2 -0.180 87 H7X HAL2 0.090 88 H7Y HAL2 0.090 89 C38 CTL2 -0.180 90 H8X HAL2 0.090 91 H8Y HAL2 0.090 92 C39 CTL2 -0.180 93 H9X HAL2 0.090 94 H9Y HAL2 0.090 95 C310 CTL2 -0.180 96 H10X HAL2 0.090 97 H10Y HAL2 0.090 98 C311 CTL2 -0.180 99 H11X HAL2 0.090 100 H11Y HAL2 0.090 101 C312 CTL3 -0.270 102 H12X HAL3 0.090 103 H12Y HAL3 0.090 104 H12Z HAL3 0.090 105 [ bonds ] N C13 N C14 N C15 C13 H13A C13 H13B C13 H13C C14 H14A C14 H14B C14 H14C C15 H15A C15 H15B C15 H15C N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C1 O11 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 H12T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 H12Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DLPE ] [ atoms ] N NH3L -0.300 0 HN1 HCL 0.330 1 HN2 HCL 0.330 2 HN3 HCL 0.330 3 C12 CTL2 0.130 4 H12A HAL2 0.090 5 H12B HAL2 0.090 6 C11 CTL2 -0.080 7 H11A HAL2 0.090 8 H11B HAL2 0.090 9 P PL 1.500 10 O13 O2L -0.780 11 O14 O2L -0.780 12 O11 OSLP -0.570 13 O12 OSLP -0.570 14 C1 CTL2 -0.080 15 HA HAL2 0.090 16 HB HAL2 0.090 17 C2 CTL1 0.170 18 HS HAL1 0.090 19 O21 OSL -0.490 20 C21 CL 0.900 21 O22 OBL -0.630 22 C22 CTL2 -0.220 23 H2R HAL2 0.090 24 H2S HAL2 0.090 25 C3 CTL2 0.080 26 HX HAL2 0.090 27 HY HAL2 0.090 28 O31 OSL -0.490 29 C31 CL 0.900 30 O32 OBL -0.630 31 C32 CTL2 -0.220 32 H2X HAL2 0.090 33 H2Y HAL2 0.090 34 C23 CTL2 -0.180 35 H3R HAL2 0.090 36 H3S HAL2 0.090 37 C24 CTL2 -0.180 38 H4R HAL2 0.090 39 H4S HAL2 0.090 40 C25 CTL2 -0.180 41 H5R HAL2 0.090 42 H5S HAL2 0.090 43 C26 CTL2 -0.180 44 H6R HAL2 0.090 45 H6S HAL2 0.090 46 C27 CTL2 -0.180 47 H7R HAL2 0.090 48 H7S HAL2 0.090 49 C28 CTL2 -0.180 50 H8R HAL2 0.090 51 H8S HAL2 0.090 52 C29 CTL2 -0.180 53 H9R HAL2 0.090 54 H9S HAL2 0.090 55 C210 CTL2 -0.180 56 H10R HAL2 0.090 57 H10S HAL2 0.090 58 C211 CTL2 -0.180 59 H11R HAL2 0.090 60 H11S HAL2 0.090 61 C212 CTL3 -0.270 62 H12R HAL3 0.090 63 H12S HAL3 0.090 64 H12T HAL3 0.090 65 C33 CTL2 -0.180 66 H3X HAL2 0.090 67 H3Y HAL2 0.090 68 C34 CTL2 -0.180 69 H4X HAL2 0.090 70 H4Y HAL2 0.090 71 C35 CTL2 -0.180 72 H5X HAL2 0.090 73 H5Y HAL2 0.090 74 C36 CTL2 -0.180 75 H6X HAL2 0.090 76 H6Y HAL2 0.090 77 C37 CTL2 -0.180 78 H7X HAL2 0.090 79 H7Y HAL2 0.090 80 C38 CTL2 -0.180 81 H8X HAL2 0.090 82 H8Y HAL2 0.090 83 C39 CTL2 -0.180 84 H9X HAL2 0.090 85 H9Y HAL2 0.090 86 C310 CTL2 -0.180 87 H10X HAL2 0.090 88 H10Y HAL2 0.090 89 C311 CTL2 -0.180 90 H11X HAL2 0.090 91 H11Y HAL2 0.090 92 C312 CTL3 -0.270 93 H12X HAL3 0.090 94 H12Y HAL3 0.090 95 H12Z HAL3 0.090 96 [ bonds ] N HN1 N HN2 N HN3 N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C1 O11 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 H12T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 H12Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DLPG ] [ atoms ] C13 CTL2 0.050 0 H13A HAL2 0.090 1 H13B HAL2 0.090 2 OC3 OHL -0.650 3 HO3 HOL 0.420 4 C12 CTL1 0.140 5 H12A HAL1 0.090 6 OC2 OHL -0.650 7 HO2 HOL 0.420 8 C11 CTL2 -0.080 9 H11A HAL2 0.090 10 H11B HAL2 0.090 11 P PL 1.500 12 O13 O2L -0.780 13 O14 O2L -0.780 14 O12 OSLP -0.570 15 O11 OSLP -0.570 16 C1 CTL2 -0.080 17 HA HAL2 0.090 18 HB HAL2 0.090 19 C2 CTL1 0.170 20 HS HAL1 0.090 21 O21 OSL -0.490 22 C21 CL 0.900 23 O22 OBL -0.630 24 C22 CTL2 -0.220 25 H2R HAL2 0.090 26 H2S HAL2 0.090 27 C3 CTL2 0.080 28 HX HAL2 0.090 29 HY HAL2 0.090 30 O31 OSL -0.490 31 C31 CL 0.900 32 O32 OBL -0.630 33 C32 CTL2 -0.220 34 H2X HAL2 0.090 35 H2Y HAL2 0.090 36 C23 CTL2 -0.180 37 H3R HAL2 0.090 38 H3S HAL2 0.090 39 C24 CTL2 -0.180 40 H4R HAL2 0.090 41 H4S HAL2 0.090 42 C25 CTL2 -0.180 43 H5R HAL2 0.090 44 H5S HAL2 0.090 45 C26 CTL2 -0.180 46 H6R HAL2 0.090 47 H6S HAL2 0.090 48 C27 CTL2 -0.180 49 H7R HAL2 0.090 50 H7S HAL2 0.090 51 C28 CTL2 -0.180 52 H8R HAL2 0.090 53 H8S HAL2 0.090 54 C29 CTL2 -0.180 55 H9R HAL2 0.090 56 H9S HAL2 0.090 57 C210 CTL2 -0.180 58 H10R HAL2 0.090 59 H10S HAL2 0.090 60 C211 CTL2 -0.180 61 H11R HAL2 0.090 62 H11S HAL2 0.090 63 C212 CTL3 -0.270 64 H12R HAL3 0.090 65 H12S HAL3 0.090 66 H12T HAL3 0.090 67 C33 CTL2 -0.180 68 H3X HAL2 0.090 69 H3Y HAL2 0.090 70 C34 CTL2 -0.180 71 H4X HAL2 0.090 72 H4Y HAL2 0.090 73 C35 CTL2 -0.180 74 H5X HAL2 0.090 75 H5Y HAL2 0.090 76 C36 CTL2 -0.180 77 H6X HAL2 0.090 78 H6Y HAL2 0.090 79 C37 CTL2 -0.180 80 H7X HAL2 0.090 81 H7Y HAL2 0.090 82 C38 CTL2 -0.180 83 H8X HAL2 0.090 84 H8Y HAL2 0.090 85 C39 CTL2 -0.180 86 H9X HAL2 0.090 87 H9Y HAL2 0.090 88 C310 CTL2 -0.180 89 H10X HAL2 0.090 90 H10Y HAL2 0.090 91 C311 CTL2 -0.180 92 H11X HAL2 0.090 93 H11Y HAL2 0.090 94 C312 CTL3 -0.270 95 H12X HAL3 0.090 96 H12Y HAL3 0.090 97 H12Z HAL3 0.090 98 [ bonds ] HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 HO2 OC2 OC2 C12 C12 H12A C12 C11 C11 H11A C11 H11B C11 O12 O11 C1 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 H12T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 H12Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DLPS ] [ atoms ] N NH3L -0.300 0 HN1 HCL 0.330 1 HN2 HCL 0.330 2 HN3 HCL 0.330 3 C12 CTL1 0.210 4 H12A HBL 0.100 5 C13 CCL 0.340 6 O13A OCL -0.670 7 O13B OCL -0.670 8 C11 CTL2 -0.080 9 H11A HAL2 0.090 10 H11B HAL2 0.090 11 P PL 1.500 12 O13 O2L -0.780 13 O14 O2L -0.780 14 O12 OSLP -0.570 15 O11 OSLP -0.570 16 C1 CTL2 -0.080 17 HA HAL2 0.090 18 HB HAL2 0.090 19 C2 CTL1 0.170 20 HS HAL1 0.090 21 O21 OSL -0.490 22 C21 CL 0.900 23 O22 OBL -0.630 24 C22 CTL2 -0.220 25 H2R HAL2 0.090 26 H2S HAL2 0.090 27 C3 CTL2 0.080 28 HX HAL2 0.090 29 HY HAL2 0.090 30 O31 OSL -0.490 31 C31 CL 0.900 32 O32 OBL -0.630 33 C32 CTL2 -0.220 34 H2X HAL2 0.090 35 H2Y HAL2 0.090 36 C23 CTL2 -0.180 37 H3R HAL2 0.090 38 H3S HAL2 0.090 39 C24 CTL2 -0.180 40 H4R HAL2 0.090 41 H4S HAL2 0.090 42 C25 CTL2 -0.180 43 H5R HAL2 0.090 44 H5S HAL2 0.090 45 C26 CTL2 -0.180 46 H6R HAL2 0.090 47 H6S HAL2 0.090 48 C27 CTL2 -0.180 49 H7R HAL2 0.090 50 H7S HAL2 0.090 51 C28 CTL2 -0.180 52 H8R HAL2 0.090 53 H8S HAL2 0.090 54 C29 CTL2 -0.180 55 H9R HAL2 0.090 56 H9S HAL2 0.090 57 C210 CTL2 -0.180 58 H10R HAL2 0.090 59 H10S HAL2 0.090 60 C211 CTL2 -0.180 61 H11R HAL2 0.090 62 H11S HAL2 0.090 63 C212 CTL3 -0.270 64 H12R HAL3 0.090 65 H12S HAL3 0.090 66 H12T HAL3 0.090 67 C33 CTL2 -0.180 68 H3X HAL2 0.090 69 H3Y HAL2 0.090 70 C34 CTL2 -0.180 71 H4X HAL2 0.090 72 H4Y HAL2 0.090 73 C35 CTL2 -0.180 74 H5X HAL2 0.090 75 H5Y HAL2 0.090 76 C36 CTL2 -0.180 77 H6X HAL2 0.090 78 H6Y HAL2 0.090 79 C37 CTL2 -0.180 80 H7X HAL2 0.090 81 H7Y HAL2 0.090 82 C38 CTL2 -0.180 83 H8X HAL2 0.090 84 H8Y HAL2 0.090 85 C39 CTL2 -0.180 86 H9X HAL2 0.090 87 H9Y HAL2 0.090 88 C310 CTL2 -0.180 89 H10X HAL2 0.090 90 H10Y HAL2 0.090 91 C311 CTL2 -0.180 92 H11X HAL2 0.090 93 H11Y HAL2 0.090 94 C312 CTL3 -0.270 95 H12X HAL3 0.090 96 H12Y HAL3 0.090 97 H12Z HAL3 0.090 98 [ bonds ] N HN1 N HN2 N HN3 N C12 O13B C13 C13 C12 C12 H12A C12 C11 C1 O11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 H12T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 H12Z C13 O13A C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A [ DMA ] [ atoms ] C CG2O1 0.430 0 O OG2D1 -0.520 1 N NG2S0 -0.350 2 C1 CG331 -0.190 3 H11 HGA3 0.090 4 H12 HGA3 0.090 5 H13 HGA3 0.090 6 C2 CG331 -0.090 7 H21 HGA3 0.090 8 H22 HGA3 0.090 9 H23 HGA3 0.090 10 C3 CG331 -0.090 11 H31 HGA3 0.090 12 H32 HGA3 0.090 13 H33 HGA3 0.090 14 [ bonds ] H11 C1 H12 C1 H13 C1 H21 C2 H22 C2 H23 C2 H31 C3 H32 C3 H33 C3 C C1 C N N C2 N C3 C O [ impropers ] C C1 N O [ DMAM ] [ atoms ] N1 NG311 -0.820 0 HN1 HGPAM1 0.400 1 C1 CG3AM1 -0.060 2 C2 CG3AM1 -0.060 3 H11 HGAAM1 0.090 4 H12 HGAAM1 0.090 5 H13 HGAAM1 0.090 6 H21 HGAAM1 0.090 7 H22 HGAAM1 0.090 8 H23 HGAAM1 0.090 9 [ bonds ] N1 HN1 N1 C1 N1 C2 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 [ DMANOL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC312 0.140 9 H3 HCA1 0.090 10 O3 OC311 -0.650 11 HO3 HCP1 0.420 12 C4 CC312 0.140 13 H4 HCA1 0.090 14 O4 OC311 -0.650 15 HO4 HCP1 0.420 16 C5 CC312 0.140 17 H5 HCA1 0.090 18 O5 OC311 -0.650 19 HO5 HCP1 0.420 20 C6 CC322 0.050 21 H61 HCA2 0.090 22 H62 HCA2 0.090 23 O6 OC311 -0.650 24 HO6 HCP1 0.420 25 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 [ DMB1 ] [ atoms ] C1 CG2DC3 -0.420 0 H11 HGA5 0.210 1 H12 HGA5 0.210 2 C2 CG2DC2 0.000 3 C2M CG331 -0.270 4 H2M1 HGA3 0.090 5 H2M2 HGA3 0.090 6 H2M3 HGA3 0.090 7 C3 CG2DC1 -0.150 8 H31 HGA4 0.150 9 C4 CG2DC3 -0.420 10 H41 HGA5 0.210 11 H42 HGA5 0.210 12 [ bonds ] C1 C2 C2 C3 C3 C4 C2 C2M C1 H11 C1 H12 C3 H31 C4 H41 C4 H42 C2M H2M1 C2M H2M2 C2M H2M3 [ DMBU ] [ atoms ] C1 CG331 -0.270 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 C6 CG331 -0.060 4 H61 HGA3 0.090 5 H62 HGA3 0.090 6 H63 HGA3 0.090 7 O5 OG301 -0.340 8 C2 CG301 0.260 9 O7 OG301 -0.340 10 C8 CG331 -0.060 11 H81 HGA3 0.090 12 H82 HGA3 0.090 13 H83 HGA3 0.090 14 C3 CG321 -0.180 15 H31 HGA2 0.090 16 H32 HGA2 0.090 17 C4 CG331 -0.270 18 H41 HGA3 0.090 19 H42 HGA3 0.090 20 H43 HGA3 0.090 21 [ bonds ] C1 C2 C2 C3 C3 C4 C2 O5 O5 C6 C2 O7 O7 C8 C1 H11 C1 H12 C1 H13 C3 H31 C3 H32 C4 H41 C4 H42 C4 H43 C6 H61 C6 H62 C6 H63 C8 H81 C8 H82 C8 H83 [ DMCA ] [ atoms ] C1 CG331 0.050 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 O1 OG302 -0.240 4 C CG2O6 0.230 5 O OG2D1 -0.390 6 O2 OG302 -0.240 7 C2 CG331 0.050 8 H21 HGA3 0.090 9 H22 HGA3 0.090 10 H23 HGA3 0.090 11 [ bonds ] C1 O1 O1 C C O2 O2 C2 C O C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 [ impropers ] C O1 O2 O [ DMCB ] [ atoms ] C1 CG331 -0.040 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 N2 NG2S1 -0.380 4 H2 HGP1 0.320 5 C3 CG2O6 0.200 6 O31 OG2D1 -0.390 7 O32 OG302 -0.320 8 C4 CG331 0.070 9 H41 HGA3 0.090 10 H42 HGA3 0.090 11 H43 HGA3 0.090 12 [ bonds ] C1 H11 C1 H12 C1 H13 C1 N2 N2 H2 N2 C3 C3 O31 C3 O32 O32 C4 C4 H41 C4 H42 C4 H43 [ impropers ] C3 N2 O31 O32 [ DMDS ] [ atoms ] H1 HGA3 0.090 0 H2 HGA3 0.090 1 H3 HGA3 0.090 2 CM1 CG331 -0.190 3 S2 SG301 -0.080 4 S3 SG301 -0.080 5 CM4 CG331 -0.190 6 H4 HGA3 0.090 7 H5 HGA3 0.090 8 H6 HGA3 0.090 9 [ bonds ] H1 CM1 H2 CM1 H3 CM1 CM1 S2 S2 S3 S3 CM4 CM4 H4 CM4 H5 CM4 H6 [ DME ] [ atoms ] C1 CC33A -0.100 0 H11 HCA3A 0.090 1 H12 HCA3A 0.090 2 H13 HCA3A 0.090 3 O2 OC30A -0.340 4 C3 CC32A -0.010 5 H31 HCA2A 0.090 6 H32 HCA2A 0.090 7 C4 CC32A -0.010 8 H41 HCA2A 0.090 9 H42 HCA2A 0.090 10 O5 OC30A -0.340 11 C6 CC33A -0.100 12 H61 HCA3A 0.090 13 H62 HCA3A 0.090 14 H63 HCA3A 0.090 15 [ bonds ] C1 H11 C1 H12 C1 H13 C1 O2 O2 C3 C3 H31 C3 H32 C3 C4 C4 H41 C4 H42 C4 O5 O5 C6 C6 H61 C6 H62 C6 H63 [ DMEE ] [ atoms ] C1 CG331 -0.100 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 O2 OG301 -0.340 4 C3 CG331 -0.100 5 H31 HGA3 0.090 6 H32 HGA3 0.090 7 H33 HGA3 0.090 8 [ bonds ] C1 O2 O2 C3 C1 H11 C1 H12 C1 H13 C3 H31 C3 H32 C3 H33 [ DMEP ] [ atoms ] P1 PG1 1.500 0 O3 OG2P1 -0.780 1 O4 OG2P1 -0.780 2 O1 OG303 -0.570 3 O2 OG303 -0.570 4 C1 CG331 -0.170 5 H11 HGA3 0.090 6 H12 HGA3 0.090 7 H13 HGA3 0.090 8 C2 CG331 -0.170 9 H21 HGA3 0.090 10 H22 HGA3 0.090 11 H23 HGA3 0.090 12 [ bonds ] P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 O2 C2 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 [ DMET ] [ atoms ] C1 CC33A -0.100 0 H11 HCA3A 0.090 1 H12 HCA3A 0.090 2 H13 HCA3A 0.090 3 O2 OC30A -0.340 4 C3 CC33A -0.100 5 H31 HCA3A 0.090 6 H32 HCA3A 0.090 7 H33 HCA3A 0.090 8 [ bonds ] C1 O2 O2 C3 C1 H11 C1 H12 C1 H13 C3 H31 C3 H32 C3 H33 [ DMF ] [ atoms ] HA HGR52 0.080 0 C CG2O1 0.430 1 O OG2D1 -0.540 2 N NG2S0 -0.330 3 CC CG331 -0.090 4 HC1 HGA3 0.090 5 HC2 HGA3 0.090 6 HC3 HGA3 0.090 7 CT CG331 -0.090 8 HT1 HGA3 0.090 9 HT2 HGA3 0.090 10 HT3 HGA3 0.090 11 [ bonds ] HT1 CT HT2 CT HT3 CT C HA C N N CC N CT HC1 CC HC2 CC HC3 CC C O [ impropers ] C N O HA [ DMOP ] [ atoms ] C1 CG331 -0.270 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 C2 CG301 0.400 4 O4 OG301 -0.380 5 C5 CG331 -0.090 6 H51 HGA3 0.090 7 H52 HGA3 0.090 8 H53 HGA3 0.090 9 O6 OG301 -0.380 10 C7 CG331 -0.090 11 H71 HGA3 0.090 12 H72 HGA3 0.090 13 H73 HGA3 0.090 14 C3 CG331 -0.270 15 H31 HGA3 0.090 16 H32 HGA3 0.090 17 H33 HGA3 0.090 18 [ bonds ] C1 C2 C2 C3 C2 O4 O4 C5 C2 O6 O6 C7 C1 H11 C1 H12 C1 H13 C3 H31 C3 H32 C3 H33 C5 H51 C5 H52 C5 H53 C7 H71 C7 H72 C7 H73 [ DMP1 ] [ atoms ] C1 CG2DC3 -0.420 0 H11 HGA5 0.210 1 H12 HGA5 0.210 2 C2 CG2DC2 -0.150 3 H21 HGA4 0.150 4 C3 CG2DC1 -0.150 5 H31 HGA4 0.150 6 C4 CG2DC1 0.000 7 C4M CG331 -0.270 8 H4M1 HGA3 0.090 9 H4M2 HGA3 0.090 10 H4M3 HGA3 0.090 11 C5 CG331 -0.270 12 H51 HGA3 0.090 13 H52 HGA3 0.090 14 H53 HGA3 0.090 15 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C4 C4M C1 H11 C1 H12 C2 H21 C3 H31 C4M H4M1 C4M H4M2 C4M H4M3 C5 H51 C5 H52 C5 H53 [ DMP2 ] [ atoms ] C1 CG2DC3 -0.420 0 H11 HGA5 0.210 1 H12 HGA5 0.210 2 C2 CG2DC2 0.000 3 C2M CG331 -0.270 4 H2M1 HGA3 0.090 5 H2M2 HGA3 0.090 6 H2M3 HGA3 0.090 7 C3 CG2DC1 -0.150 8 H31 HGA4 0.150 9 C4 CG2DC1 -0.150 10 H41 HGA4 0.150 11 C5 CG331 -0.270 12 H51 HGA3 0.090 13 H52 HGA3 0.090 14 H53 HGA3 0.090 15 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C2 C2M C1 H11 C1 H12 C3 H31 C4 H41 C2M H2M1 C2M H2M2 C2M H2M3 C5 H51 C5 H52 C5 H53 [ DMPA ] [ atoms ] P PL 1.500 0 O13 O2L -0.820 1 O14 O2L -0.820 2 O12 OHL -0.680 3 H12 HOL 0.340 4 O11 OSLP -0.620 5 C1 CTL2 -0.080 6 HA HAL2 0.090 7 HB HAL2 0.090 8 C2 CTL1 0.170 9 HS HAL1 0.090 10 O21 OSL -0.490 11 C21 CL 0.900 12 O22 OBL -0.630 13 C22 CTL2 -0.220 14 H2R HAL2 0.090 15 H2S HAL2 0.090 16 C3 CTL2 0.080 17 HX HAL2 0.090 18 HY HAL2 0.090 19 O31 OSL -0.490 20 C31 CL 0.900 21 O32 OBL -0.630 22 C32 CTL2 -0.220 23 H2X HAL2 0.090 24 H2Y HAL2 0.090 25 C23 CTL2 -0.180 26 H3R HAL2 0.090 27 H3S HAL2 0.090 28 C24 CTL2 -0.180 29 H4R HAL2 0.090 30 H4S HAL2 0.090 31 C25 CTL2 -0.180 32 H5R HAL2 0.090 33 H5S HAL2 0.090 34 C26 CTL2 -0.180 35 H6R HAL2 0.090 36 H6S HAL2 0.090 37 C27 CTL2 -0.180 38 H7R HAL2 0.090 39 H7S HAL2 0.090 40 C28 CTL2 -0.180 41 H8R HAL2 0.090 42 H8S HAL2 0.090 43 C29 CTL2 -0.180 44 H9R HAL2 0.090 45 H9S HAL2 0.090 46 C210 CTL2 -0.180 47 H10R HAL2 0.090 48 H10S HAL2 0.090 49 C211 CTL2 -0.180 50 H11R HAL2 0.090 51 H11S HAL2 0.090 52 C212 CTL2 -0.180 53 H12R HAL2 0.090 54 H12S HAL2 0.090 55 C213 CTL2 -0.180 56 H13R HAL2 0.090 57 H13S HAL2 0.090 58 C214 CTL3 -0.270 59 H14R HAL3 0.090 60 H14S HAL3 0.090 61 H14T HAL3 0.090 62 C33 CTL2 -0.180 63 H3X HAL2 0.090 64 H3Y HAL2 0.090 65 C34 CTL2 -0.180 66 H4X HAL2 0.090 67 H4Y HAL2 0.090 68 C35 CTL2 -0.180 69 H5X HAL2 0.090 70 H5Y HAL2 0.090 71 C36 CTL2 -0.180 72 H6X HAL2 0.090 73 H6Y HAL2 0.090 74 C37 CTL2 -0.180 75 H7X HAL2 0.090 76 H7Y HAL2 0.090 77 C38 CTL2 -0.180 78 H8X HAL2 0.090 79 H8Y HAL2 0.090 80 C39 CTL2 -0.180 81 H9X HAL2 0.090 82 H9Y HAL2 0.090 83 C310 CTL2 -0.180 84 H10X HAL2 0.090 85 H10Y HAL2 0.090 86 C311 CTL2 -0.180 87 H11X HAL2 0.090 88 H11Y HAL2 0.090 89 C312 CTL2 -0.180 90 H12X HAL2 0.090 91 H12Y HAL2 0.090 92 C313 CTL2 -0.180 93 H13X HAL2 0.090 94 H13Y HAL2 0.090 95 C314 CTL3 -0.270 96 H14X HAL3 0.090 97 H14Y HAL3 0.090 98 H14Z HAL3 0.090 99 [ bonds ] O12 P P O11 P O13 P O14 O12 H12 O11 C1 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 H14T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 H14Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DMPC ] [ atoms ] N NTL -0.600 0 C13 CTL5 -0.350 1 H13A HL 0.250 2 H13B HL 0.250 3 H13C HL 0.250 4 C14 CTL5 -0.350 5 H14A HL 0.250 6 H14B HL 0.250 7 H14C HL 0.250 8 C15 CTL5 -0.350 9 H15A HL 0.250 10 H15B HL 0.250 11 H15C HL 0.250 12 C12 CTL2 -0.100 13 H12A HL 0.250 14 H12B HL 0.250 15 C11 CTL2 -0.080 16 H11A HAL2 0.090 17 H11B HAL2 0.090 18 P PL 1.500 19 O13 O2L -0.780 20 O14 O2L -0.780 21 O11 OSLP -0.570 22 O12 OSLP -0.570 23 C1 CTL2 -0.080 24 HA HAL2 0.090 25 HB HAL2 0.090 26 C2 CTL1 0.170 27 HS HAL1 0.090 28 O21 OSL -0.490 29 C21 CL 0.900 30 O22 OBL -0.630 31 C22 CTL2 -0.220 32 H2R HAL2 0.090 33 H2S HAL2 0.090 34 C3 CTL2 0.080 35 HX HAL2 0.090 36 HY HAL2 0.090 37 O31 OSL -0.490 38 C31 CL 0.900 39 O32 OBL -0.630 40 C32 CTL2 -0.220 41 H2X HAL2 0.090 42 H2Y HAL2 0.090 43 C23 CTL2 -0.180 44 H3R HAL2 0.090 45 H3S HAL2 0.090 46 C24 CTL2 -0.180 47 H4R HAL2 0.090 48 H4S HAL2 0.090 49 C25 CTL2 -0.180 50 H5R HAL2 0.090 51 H5S HAL2 0.090 52 C26 CTL2 -0.180 53 H6R HAL2 0.090 54 H6S HAL2 0.090 55 C27 CTL2 -0.180 56 H7R HAL2 0.090 57 H7S HAL2 0.090 58 C28 CTL2 -0.180 59 H8R HAL2 0.090 60 H8S HAL2 0.090 61 C29 CTL2 -0.180 62 H9R HAL2 0.090 63 H9S HAL2 0.090 64 C210 CTL2 -0.180 65 H10R HAL2 0.090 66 H10S HAL2 0.090 67 C211 CTL2 -0.180 68 H11R HAL2 0.090 69 H11S HAL2 0.090 70 C212 CTL2 -0.180 71 H12R HAL2 0.090 72 H12S HAL2 0.090 73 C213 CTL2 -0.180 74 H13R HAL2 0.090 75 H13S HAL2 0.090 76 C214 CTL3 -0.270 77 H14R HAL3 0.090 78 H14S HAL3 0.090 79 H14T HAL3 0.090 80 C33 CTL2 -0.180 81 H3X HAL2 0.090 82 H3Y HAL2 0.090 83 C34 CTL2 -0.180 84 H4X HAL2 0.090 85 H4Y HAL2 0.090 86 C35 CTL2 -0.180 87 H5X HAL2 0.090 88 H5Y HAL2 0.090 89 C36 CTL2 -0.180 90 H6X HAL2 0.090 91 H6Y HAL2 0.090 92 C37 CTL2 -0.180 93 H7X HAL2 0.090 94 H7Y HAL2 0.090 95 C38 CTL2 -0.180 96 H8X HAL2 0.090 97 H8Y HAL2 0.090 98 C39 CTL2 -0.180 99 H9X HAL2 0.090 100 H9Y HAL2 0.090 101 C310 CTL2 -0.180 102 H10X HAL2 0.090 103 H10Y HAL2 0.090 104 C311 CTL2 -0.180 105 H11X HAL2 0.090 106 H11Y HAL2 0.090 107 C312 CTL2 -0.180 108 H12X HAL2 0.090 109 H12Y HAL2 0.090 110 C313 CTL2 -0.180 111 H13X HAL2 0.090 112 H13Y HAL2 0.090 113 C314 CTL3 -0.270 114 H14X HAL3 0.090 115 H14Y HAL3 0.090 116 H14Z HAL3 0.090 117 [ bonds ] N C13 N C14 N C15 C13 H13A C13 H13B C13 H13C C14 H14A C14 H14B C14 H14C C15 H15A C15 H15B C15 H15C N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C1 O11 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 H14T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 H14Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DMPE ] [ atoms ] N NH3L -0.300 0 HN1 HCL 0.330 1 HN2 HCL 0.330 2 HN3 HCL 0.330 3 C12 CTL2 0.130 4 H12A HAL2 0.090 5 H12B HAL2 0.090 6 C11 CTL2 -0.080 7 H11A HAL2 0.090 8 H11B HAL2 0.090 9 P PL 1.500 10 O13 O2L -0.780 11 O14 O2L -0.780 12 O11 OSLP -0.570 13 O12 OSLP -0.570 14 C1 CTL2 -0.080 15 HA HAL2 0.090 16 HB HAL2 0.090 17 C2 CTL1 0.170 18 HS HAL1 0.090 19 O21 OSL -0.490 20 C21 CL 0.900 21 O22 OBL -0.630 22 C22 CTL2 -0.220 23 H2R HAL2 0.090 24 H2S HAL2 0.090 25 C3 CTL2 0.080 26 HX HAL2 0.090 27 HY HAL2 0.090 28 O31 OSL -0.490 29 C31 CL 0.900 30 O32 OBL -0.630 31 C32 CTL2 -0.220 32 H2X HAL2 0.090 33 H2Y HAL2 0.090 34 C23 CTL2 -0.180 35 H3R HAL2 0.090 36 H3S HAL2 0.090 37 C24 CTL2 -0.180 38 H4R HAL2 0.090 39 H4S HAL2 0.090 40 C25 CTL2 -0.180 41 H5R HAL2 0.090 42 H5S HAL2 0.090 43 C26 CTL2 -0.180 44 H6R HAL2 0.090 45 H6S HAL2 0.090 46 C27 CTL2 -0.180 47 H7R HAL2 0.090 48 H7S HAL2 0.090 49 C28 CTL2 -0.180 50 H8R HAL2 0.090 51 H8S HAL2 0.090 52 C29 CTL2 -0.180 53 H9R HAL2 0.090 54 H9S HAL2 0.090 55 C210 CTL2 -0.180 56 H10R HAL2 0.090 57 H10S HAL2 0.090 58 C211 CTL2 -0.180 59 H11R HAL2 0.090 60 H11S HAL2 0.090 61 C212 CTL2 -0.180 62 H12R HAL2 0.090 63 H12S HAL2 0.090 64 C213 CTL2 -0.180 65 H13R HAL2 0.090 66 H13S HAL2 0.090 67 C214 CTL3 -0.270 68 H14R HAL3 0.090 69 H14S HAL3 0.090 70 H14T HAL3 0.090 71 C33 CTL2 -0.180 72 H3X HAL2 0.090 73 H3Y HAL2 0.090 74 C34 CTL2 -0.180 75 H4X HAL2 0.090 76 H4Y HAL2 0.090 77 C35 CTL2 -0.180 78 H5X HAL2 0.090 79 H5Y HAL2 0.090 80 C36 CTL2 -0.180 81 H6X HAL2 0.090 82 H6Y HAL2 0.090 83 C37 CTL2 -0.180 84 H7X HAL2 0.090 85 H7Y HAL2 0.090 86 C38 CTL2 -0.180 87 H8X HAL2 0.090 88 H8Y HAL2 0.090 89 C39 CTL2 -0.180 90 H9X HAL2 0.090 91 H9Y HAL2 0.090 92 C310 CTL2 -0.180 93 H10X HAL2 0.090 94 H10Y HAL2 0.090 95 C311 CTL2 -0.180 96 H11X HAL2 0.090 97 H11Y HAL2 0.090 98 C312 CTL2 -0.180 99 H12X HAL2 0.090 100 H12Y HAL2 0.090 101 C313 CTL2 -0.180 102 H13X HAL2 0.090 103 H13Y HAL2 0.090 104 C314 CTL3 -0.270 105 H14X HAL3 0.090 106 H14Y HAL3 0.090 107 H14Z HAL3 0.090 108 [ bonds ] N HN1 N HN2 N HN3 N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C1 O11 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 H14T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 H14Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DMPG ] [ atoms ] C13 CTL2 0.050 0 H13A HAL2 0.090 1 H13B HAL2 0.090 2 OC3 OHL -0.650 3 HO3 HOL 0.420 4 C12 CTL1 0.140 5 H12A HAL1 0.090 6 OC2 OHL -0.650 7 HO2 HOL 0.420 8 C11 CTL2 -0.080 9 H11A HAL2 0.090 10 H11B HAL2 0.090 11 P PL 1.500 12 O13 O2L -0.780 13 O14 O2L -0.780 14 O12 OSLP -0.570 15 O11 OSLP -0.570 16 C1 CTL2 -0.080 17 HA HAL2 0.090 18 HB HAL2 0.090 19 C2 CTL1 0.170 20 HS HAL1 0.090 21 O21 OSL -0.490 22 C21 CL 0.900 23 O22 OBL -0.630 24 C22 CTL2 -0.220 25 H2R HAL2 0.090 26 H2S HAL2 0.090 27 C3 CTL2 0.080 28 HX HAL2 0.090 29 HY HAL2 0.090 30 O31 OSL -0.490 31 C31 CL 0.900 32 O32 OBL -0.630 33 C32 CTL2 -0.220 34 H2X HAL2 0.090 35 H2Y HAL2 0.090 36 C23 CTL2 -0.180 37 H3R HAL2 0.090 38 H3S HAL2 0.090 39 C24 CTL2 -0.180 40 H4R HAL2 0.090 41 H4S HAL2 0.090 42 C25 CTL2 -0.180 43 H5R HAL2 0.090 44 H5S HAL2 0.090 45 C26 CTL2 -0.180 46 H6R HAL2 0.090 47 H6S HAL2 0.090 48 C27 CTL2 -0.180 49 H7R HAL2 0.090 50 H7S HAL2 0.090 51 C28 CTL2 -0.180 52 H8R HAL2 0.090 53 H8S HAL2 0.090 54 C29 CTL2 -0.180 55 H9R HAL2 0.090 56 H9S HAL2 0.090 57 C210 CTL2 -0.180 58 H10R HAL2 0.090 59 H10S HAL2 0.090 60 C211 CTL2 -0.180 61 H11R HAL2 0.090 62 H11S HAL2 0.090 63 C212 CTL2 -0.180 64 H12R HAL2 0.090 65 H12S HAL2 0.090 66 C213 CTL2 -0.180 67 H13R HAL2 0.090 68 H13S HAL2 0.090 69 C214 CTL3 -0.270 70 H14R HAL3 0.090 71 H14S HAL3 0.090 72 H14T HAL3 0.090 73 C33 CTL2 -0.180 74 H3X HAL2 0.090 75 H3Y HAL2 0.090 76 C34 CTL2 -0.180 77 H4X HAL2 0.090 78 H4Y HAL2 0.090 79 C35 CTL2 -0.180 80 H5X HAL2 0.090 81 H5Y HAL2 0.090 82 C36 CTL2 -0.180 83 H6X HAL2 0.090 84 H6Y HAL2 0.090 85 C37 CTL2 -0.180 86 H7X HAL2 0.090 87 H7Y HAL2 0.090 88 C38 CTL2 -0.180 89 H8X HAL2 0.090 90 H8Y HAL2 0.090 91 C39 CTL2 -0.180 92 H9X HAL2 0.090 93 H9Y HAL2 0.090 94 C310 CTL2 -0.180 95 H10X HAL2 0.090 96 H10Y HAL2 0.090 97 C311 CTL2 -0.180 98 H11X HAL2 0.090 99 H11Y HAL2 0.090 100 C312 CTL2 -0.180 101 H12X HAL2 0.090 102 H12Y HAL2 0.090 103 C313 CTL2 -0.180 104 H13X HAL2 0.090 105 H13Y HAL2 0.090 106 C314 CTL3 -0.270 107 H14X HAL3 0.090 108 H14Y HAL3 0.090 109 H14Z HAL3 0.090 110 [ bonds ] HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 HO2 OC2 OC2 C12 C12 H12A C12 C11 C11 H11A C11 H11B C11 O12 O11 C1 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 H14T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 H14Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DMPR ] [ atoms ] C CG2O1 0.430 0 O OG2D1 -0.520 1 N NG2S0 -0.350 2 C1 CG321 -0.100 3 H11 HGA2 0.090 4 H12 HGA2 0.090 5 C2 CG331 -0.090 6 H21 HGA3 0.090 7 H22 HGA3 0.090 8 H23 HGA3 0.090 9 C3 CG331 -0.090 10 H31 HGA3 0.090 11 H32 HGA3 0.090 12 H33 HGA3 0.090 13 C4 CG331 -0.270 14 H41 HGA3 0.090 15 H42 HGA3 0.090 16 H43 HGA3 0.090 17 [ bonds ] C1 H11 C1 H12 C1 C4 C2 H21 C2 H22 C2 H23 C3 H31 C3 H32 C3 H33 C C1 C N N C2 N C3 C4 H41 C4 H42 C4 H43 C O [ impropers ] C C1 N O [ DMPS ] [ atoms ] N NH3L -0.300 0 HN1 HCL 0.330 1 HN2 HCL 0.330 2 HN3 HCL 0.330 3 C12 CTL1 0.210 4 H12A HBL 0.100 5 C13 CCL 0.340 6 O13A OCL -0.670 7 O13B OCL -0.670 8 C11 CTL2 -0.080 9 H11A HAL2 0.090 10 H11B HAL2 0.090 11 P PL 1.500 12 O13 O2L -0.780 13 O14 O2L -0.780 14 O12 OSLP -0.570 15 O11 OSLP -0.570 16 C1 CTL2 -0.080 17 HA HAL2 0.090 18 HB HAL2 0.090 19 C2 CTL1 0.170 20 HS HAL1 0.090 21 O21 OSL -0.490 22 C21 CL 0.900 23 O22 OBL -0.630 24 C22 CTL2 -0.220 25 H2R HAL2 0.090 26 H2S HAL2 0.090 27 C3 CTL2 0.080 28 HX HAL2 0.090 29 HY HAL2 0.090 30 O31 OSL -0.490 31 C31 CL 0.900 32 O32 OBL -0.630 33 C32 CTL2 -0.220 34 H2X HAL2 0.090 35 H2Y HAL2 0.090 36 C23 CTL2 -0.180 37 H3R HAL2 0.090 38 H3S HAL2 0.090 39 C24 CTL2 -0.180 40 H4R HAL2 0.090 41 H4S HAL2 0.090 42 C25 CTL2 -0.180 43 H5R HAL2 0.090 44 H5S HAL2 0.090 45 C26 CTL2 -0.180 46 H6R HAL2 0.090 47 H6S HAL2 0.090 48 C27 CTL2 -0.180 49 H7R HAL2 0.090 50 H7S HAL2 0.090 51 C28 CTL2 -0.180 52 H8R HAL2 0.090 53 H8S HAL2 0.090 54 C29 CTL2 -0.180 55 H9R HAL2 0.090 56 H9S HAL2 0.090 57 C210 CTL2 -0.180 58 H10R HAL2 0.090 59 H10S HAL2 0.090 60 C211 CTL2 -0.180 61 H11R HAL2 0.090 62 H11S HAL2 0.090 63 C212 CTL2 -0.180 64 H12R HAL2 0.090 65 H12S HAL2 0.090 66 C213 CTL2 -0.180 67 H13R HAL2 0.090 68 H13S HAL2 0.090 69 C214 CTL3 -0.270 70 H14R HAL3 0.090 71 H14S HAL3 0.090 72 H14T HAL3 0.090 73 C33 CTL2 -0.180 74 H3X HAL2 0.090 75 H3Y HAL2 0.090 76 C34 CTL2 -0.180 77 H4X HAL2 0.090 78 H4Y HAL2 0.090 79 C35 CTL2 -0.180 80 H5X HAL2 0.090 81 H5Y HAL2 0.090 82 C36 CTL2 -0.180 83 H6X HAL2 0.090 84 H6Y HAL2 0.090 85 C37 CTL2 -0.180 86 H7X HAL2 0.090 87 H7Y HAL2 0.090 88 C38 CTL2 -0.180 89 H8X HAL2 0.090 90 H8Y HAL2 0.090 91 C39 CTL2 -0.180 92 H9X HAL2 0.090 93 H9Y HAL2 0.090 94 C310 CTL2 -0.180 95 H10X HAL2 0.090 96 H10Y HAL2 0.090 97 C311 CTL2 -0.180 98 H11X HAL2 0.090 99 H11Y HAL2 0.090 100 C312 CTL2 -0.180 101 H12X HAL2 0.090 102 H12Y HAL2 0.090 103 C313 CTL2 -0.180 104 H13X HAL2 0.090 105 H13Y HAL2 0.090 106 C314 CTL3 -0.270 107 H14X HAL3 0.090 108 H14Y HAL3 0.090 109 H14Z HAL3 0.090 110 [ bonds ] N HN1 N HN2 N HN3 N C12 O13B C13 C13 C12 C12 H12A C12 C11 C1 O11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 H14T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 H14Z C13 O13A C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A [ DMSN ] [ atoms ] S SG3O2 0.140 0 O1 OG2P1 -0.360 1 O2 OG2P1 -0.360 2 C3 CG331 0.020 3 H31 HGA3 0.090 4 H32 HGA3 0.090 5 H33 HGA3 0.090 6 C4 CG331 0.020 7 H41 HGA3 0.090 8 H42 HGA3 0.090 9 H43 HGA3 0.090 10 [ bonds ] S O1 S O2 S C3 S C4 C3 H31 C3 H32 C3 H33 C4 H41 C4 H42 C4 H43 [ DMSO ] [ atoms ] O1 OG2P1 -0.550 0 S2 SG3O3 0.310 1 C3 CG331 -0.150 2 H4 HGA3 0.090 3 H5 HGA3 0.090 4 H6 HGA3 0.090 5 C7 CG331 -0.150 6 H8 HGA3 0.090 7 H9 HGA3 0.090 8 H10 HGA3 0.090 9 [ bonds ] O1 S2 S2 C3 S2 C7 C3 H4 C3 H5 C3 H6 C7 H8 C7 H9 C7 H10 [ DMTF ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C51 0.110 1 C2' CG3C52 -0.180 2 C3' CG3C52 -0.180 3 C4' CG3C51 0.110 4 H11' HGA1 0.090 5 H21' HGA2 0.090 6 H22' HGA2 0.090 7 H31' HGA2 0.090 8 H32' HGA2 0.090 9 H42' HGA1 0.090 10 C5 CG331 -0.270 11 H51 HGA3 0.090 12 H52 HGA3 0.090 13 H53 HGA3 0.090 14 C1 CG331 -0.270 15 H11 HGA3 0.090 16 H12 HGA3 0.090 17 H13 HGA3 0.090 18 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5 C1' H11' C2' H21' C2' H22' C3' H31' C3' H32' C4' H42' C5 H51 C5 H52 C5 H53 C1' C1 C1 H11 C1 H12 C1 H13 [ DMTT ] [ atoms ] C1 CG331 -0.090 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 S1 SG311 -0.170 4 C CG2O6 0.220 5 S SG2D1 -0.240 6 S2 SG311 -0.170 7 C2 CG331 -0.090 8 H21 HGA3 0.090 9 H22 HGA3 0.090 10 H23 HGA3 0.090 11 [ bonds ] C1 S1 S1 C C S2 S2 C2 C S C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 [ impropers ] C S1 S2 S [ DOPA ] [ atoms ] P PL 1.500 0 O13 O2L -0.820 1 O14 O2L -0.820 2 O12 OHL -0.680 3 H12 HOL 0.340 4 O11 OSLP -0.620 5 C1 CTL2 -0.080 6 HA HAL2 0.090 7 HB HAL2 0.090 8 C2 CTL1 0.170 9 HS HAL1 0.090 10 O21 OSL -0.490 11 C21 CL 0.900 12 O22 OBL -0.630 13 C22 CTL2 -0.220 14 H2R HAL2 0.090 15 H2S HAL2 0.090 16 C3 CTL2 0.080 17 HX HAL2 0.090 18 HY HAL2 0.090 19 O31 OSL -0.490 20 C31 CL 0.900 21 O32 OBL -0.630 22 C32 CTL2 -0.220 23 H2X HAL2 0.090 24 H2Y HAL2 0.090 25 C23 CTL2 -0.180 26 H3R HAL2 0.090 27 H3S HAL2 0.090 28 C24 CTL2 -0.180 29 H4R HAL2 0.090 30 H4S HAL2 0.090 31 C25 CTL2 -0.180 32 H5R HAL2 0.090 33 H5S HAL2 0.090 34 C26 CTL2 -0.180 35 H6R HAL2 0.090 36 H6S HAL2 0.090 37 C27 CTL2 -0.180 38 H7R HAL2 0.090 39 H7S HAL2 0.090 40 C28 CTL2 -0.180 41 H8R HAL2 0.090 42 H8S HAL2 0.090 43 C29 CEL1 -0.150 44 H9R HEL1 0.150 45 C210 CEL1 -0.150 46 H10R HEL1 0.150 47 C211 CTL2 -0.180 48 H11R HAL2 0.090 49 H11S HAL2 0.090 50 C212 CTL2 -0.180 51 H12R HAL2 0.090 52 H12S HAL2 0.090 53 C213 CTL2 -0.180 54 H13R HAL2 0.090 55 H13S HAL2 0.090 56 C214 CTL2 -0.180 57 H14R HAL2 0.090 58 H14S HAL2 0.090 59 C215 CTL2 -0.180 60 H15R HAL2 0.090 61 H15S HAL2 0.090 62 C216 CTL2 -0.180 63 H16R HAL2 0.090 64 H16S HAL2 0.090 65 C217 CTL2 -0.180 66 H17R HAL2 0.090 67 H17S HAL2 0.090 68 C218 CTL3 -0.270 69 H18R HAL3 0.090 70 H18S HAL3 0.090 71 H18T HAL3 0.090 72 C33 CTL2 -0.180 73 H3X HAL2 0.090 74 H3Y HAL2 0.090 75 C34 CTL2 -0.180 76 H4X HAL2 0.090 77 H4Y HAL2 0.090 78 C35 CTL2 -0.180 79 H5X HAL2 0.090 80 H5Y HAL2 0.090 81 C36 CTL2 -0.180 82 H6X HAL2 0.090 83 H6Y HAL2 0.090 84 C37 CTL2 -0.180 85 H7X HAL2 0.090 86 H7Y HAL2 0.090 87 C38 CTL2 -0.180 88 H8X HAL2 0.090 89 H8Y HAL2 0.090 90 C39 CEL1 -0.150 91 H9X HEL1 0.150 92 C310 CEL1 -0.150 93 H10X HEL1 0.150 94 C311 CTL2 -0.180 95 H11X HAL2 0.090 96 H11Y HAL2 0.090 97 C312 CTL2 -0.180 98 H12X HAL2 0.090 99 H12Y HAL2 0.090 100 C313 CTL2 -0.180 101 H13X HAL2 0.090 102 H13Y HAL2 0.090 103 C314 CTL2 -0.180 104 H14X HAL2 0.090 105 H14Y HAL2 0.090 106 C315 CTL2 -0.180 107 H15X HAL2 0.090 108 H15Y HAL2 0.090 109 C316 CTL2 -0.180 110 H16X HAL2 0.090 111 H16Y HAL2 0.090 112 C317 CTL2 -0.180 113 H17X HAL2 0.090 114 H17Y HAL2 0.090 115 C318 CTL3 -0.270 116 H18X HAL3 0.090 117 H18Y HAL3 0.090 118 H18Z HAL3 0.090 119 [ bonds ] O12 P P O11 P O13 P O14 O12 H12 O11 C1 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C210 H10R C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 C217 C217 H17R C217 H17S C217 C218 C218 H18R C218 H18S C218 H18T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C310 H10X C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 C317 C317 H17X C317 H17Y C317 C318 C318 H18X C318 H18Y C318 H18Z C21 O22 C29 C210 C31 O32 C39 C310 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DOPC ] [ atoms ] N NTL -0.600 0 C12 CTL2 -0.100 1 H12A HL 0.250 2 H12B HL 0.250 3 C13 CTL5 -0.350 4 H13A HL 0.250 5 H13B HL 0.250 6 H13C HL 0.250 7 C14 CTL5 -0.350 8 H14A HL 0.250 9 H14B HL 0.250 10 H14C HL 0.250 11 C15 CTL5 -0.350 12 H15A HL 0.250 13 H15B HL 0.250 14 H15C HL 0.250 15 C11 CTL2 -0.080 16 H11A HAL2 0.090 17 H11B HAL2 0.090 18 P PL 1.500 19 O13 O2L -0.780 20 O14 O2L -0.780 21 O12 OSLP -0.570 22 O11 OSLP -0.570 23 C1 CTL2 -0.080 24 HA HAL2 0.090 25 HB HAL2 0.090 26 C2 CTL1 0.170 27 HS HAL1 0.090 28 O21 OSL -0.490 29 C21 CL 0.900 30 O22 OBL -0.630 31 C22 CTL2 -0.220 32 H2R HAL2 0.090 33 H2S HAL2 0.090 34 C3 CTL2 0.080 35 HX HAL2 0.090 36 HY HAL2 0.090 37 O31 OSL -0.490 38 C31 CL 0.900 39 O32 OBL -0.630 40 C32 CTL2 -0.220 41 H2X HAL2 0.090 42 H2Y HAL2 0.090 43 C23 CTL2 -0.180 44 H3R HAL2 0.090 45 H3S HAL2 0.090 46 C24 CTL2 -0.180 47 H4R HAL2 0.090 48 H4S HAL2 0.090 49 C25 CTL2 -0.180 50 H5R HAL2 0.090 51 H5S HAL2 0.090 52 C26 CTL2 -0.180 53 H6R HAL2 0.090 54 H6S HAL2 0.090 55 C27 CTL2 -0.180 56 H7R HAL2 0.090 57 H7S HAL2 0.090 58 C28 CTL2 -0.180 59 H8R HAL2 0.090 60 H8S HAL2 0.090 61 C29 CEL1 -0.150 62 H9R HEL1 0.150 63 C210 CEL1 -0.150 64 H10R HEL1 0.150 65 C211 CTL2 -0.180 66 H11R HAL2 0.090 67 H11S HAL2 0.090 68 C212 CTL2 -0.180 69 H12R HAL2 0.090 70 H12S HAL2 0.090 71 C213 CTL2 -0.180 72 H13R HAL2 0.090 73 H13S HAL2 0.090 74 C214 CTL2 -0.180 75 H14R HAL2 0.090 76 H14S HAL2 0.090 77 C215 CTL2 -0.180 78 H15R HAL2 0.090 79 H15S HAL2 0.090 80 C216 CTL2 -0.180 81 H16R HAL2 0.090 82 H16S HAL2 0.090 83 C217 CTL2 -0.180 84 H17R HAL2 0.090 85 H17S HAL2 0.090 86 C218 CTL3 -0.270 87 H18R HAL3 0.090 88 H18S HAL3 0.090 89 H18T HAL3 0.090 90 C33 CTL2 -0.180 91 H3X HAL2 0.090 92 H3Y HAL2 0.090 93 C34 CTL2 -0.180 94 H4X HAL2 0.090 95 H4Y HAL2 0.090 96 C35 CTL2 -0.180 97 H5X HAL2 0.090 98 H5Y HAL2 0.090 99 C36 CTL2 -0.180 100 H6X HAL2 0.090 101 H6Y HAL2 0.090 102 C37 CTL2 -0.180 103 H7X HAL2 0.090 104 H7Y HAL2 0.090 105 C38 CTL2 -0.180 106 H8X HAL2 0.090 107 H8Y HAL2 0.090 108 C39 CEL1 -0.150 109 H9X HEL1 0.150 110 C310 CEL1 -0.150 111 H10X HEL1 0.150 112 C311 CTL2 -0.180 113 H11X HAL2 0.090 114 H11Y HAL2 0.090 115 C312 CTL2 -0.180 116 H12X HAL2 0.090 117 H12Y HAL2 0.090 118 C313 CTL2 -0.180 119 H13X HAL2 0.090 120 H13Y HAL2 0.090 121 C314 CTL2 -0.180 122 H14X HAL2 0.090 123 H14Y HAL2 0.090 124 C315 CTL2 -0.180 125 H15X HAL2 0.090 126 H15Y HAL2 0.090 127 C316 CTL2 -0.180 128 H16X HAL2 0.090 129 H16Y HAL2 0.090 130 C317 CTL2 -0.180 131 H17X HAL2 0.090 132 H17Y HAL2 0.090 133 C318 CTL3 -0.270 134 H18X HAL3 0.090 135 H18Y HAL3 0.090 136 H18Z HAL3 0.090 137 [ bonds ] N C13 N C14 N C15 C13 H13A C13 H13B C13 H13C C14 H14A C14 H14B C14 H14C C15 H15A C15 H15B C15 H15C N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O11 C1 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C210 H10R C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 C217 C217 H17R C217 H17S C217 C218 C218 H18R C218 H18S C218 H18T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C310 H10X C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 C317 C317 H17X C317 H17Y C317 C318 C318 H18X C318 H18Y C318 H18Z C21 O22 C29 C210 C31 O32 C39 C310 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DOPE ] [ atoms ] N NH3L -0.300 0 HN1 HCL 0.330 1 HN2 HCL 0.330 2 HN3 HCL 0.330 3 C12 CTL2 0.130 4 H12A HAL2 0.090 5 H12B HAL2 0.090 6 C11 CTL2 -0.080 7 H11A HAL2 0.090 8 H11B HAL2 0.090 9 P PL 1.500 10 O13 O2L -0.780 11 O14 O2L -0.780 12 O11 OSLP -0.570 13 O12 OSLP -0.570 14 C1 CTL2 -0.080 15 HA HAL2 0.090 16 HB HAL2 0.090 17 C2 CTL1 0.170 18 HS HAL1 0.090 19 O21 OSL -0.490 20 C21 CL 0.900 21 O22 OBL -0.630 22 C22 CTL2 -0.220 23 H2R HAL2 0.090 24 H2S HAL2 0.090 25 C3 CTL2 0.080 26 HX HAL2 0.090 27 HY HAL2 0.090 28 O31 OSL -0.490 29 C31 CL 0.900 30 O32 OBL -0.630 31 C32 CTL2 -0.220 32 H2X HAL2 0.090 33 H2Y HAL2 0.090 34 C23 CTL2 -0.180 35 H3R HAL2 0.090 36 H3S HAL2 0.090 37 C24 CTL2 -0.180 38 H4R HAL2 0.090 39 H4S HAL2 0.090 40 C25 CTL2 -0.180 41 H5R HAL2 0.090 42 H5S HAL2 0.090 43 C26 CTL2 -0.180 44 H6R HAL2 0.090 45 H6S HAL2 0.090 46 C27 CTL2 -0.180 47 H7R HAL2 0.090 48 H7S HAL2 0.090 49 C28 CTL2 -0.180 50 H8R HAL2 0.090 51 H8S HAL2 0.090 52 C29 CEL1 -0.150 53 H9R HEL1 0.150 54 C210 CEL1 -0.150 55 H10R HEL1 0.150 56 C211 CTL2 -0.180 57 H11R HAL2 0.090 58 H11S HAL2 0.090 59 C212 CTL2 -0.180 60 H12R HAL2 0.090 61 H12S HAL2 0.090 62 C213 CTL2 -0.180 63 H13R HAL2 0.090 64 H13S HAL2 0.090 65 C214 CTL2 -0.180 66 H14R HAL2 0.090 67 H14S HAL2 0.090 68 C215 CTL2 -0.180 69 H15R HAL2 0.090 70 H15S HAL2 0.090 71 C216 CTL2 -0.180 72 H16R HAL2 0.090 73 H16S HAL2 0.090 74 C217 CTL2 -0.180 75 H17R HAL2 0.090 76 H17S HAL2 0.090 77 C218 CTL3 -0.270 78 H18R HAL3 0.090 79 H18S HAL3 0.090 80 H18T HAL3 0.090 81 C33 CTL2 -0.180 82 H3X HAL2 0.090 83 H3Y HAL2 0.090 84 C34 CTL2 -0.180 85 H4X HAL2 0.090 86 H4Y HAL2 0.090 87 C35 CTL2 -0.180 88 H5X HAL2 0.090 89 H5Y HAL2 0.090 90 C36 CTL2 -0.180 91 H6X HAL2 0.090 92 H6Y HAL2 0.090 93 C37 CTL2 -0.180 94 H7X HAL2 0.090 95 H7Y HAL2 0.090 96 C38 CTL2 -0.180 97 H8X HAL2 0.090 98 H8Y HAL2 0.090 99 C39 CEL1 -0.150 100 H9X HEL1 0.150 101 C310 CEL1 -0.150 102 H10X HEL1 0.150 103 C311 CTL2 -0.180 104 H11X HAL2 0.090 105 H11Y HAL2 0.090 106 C312 CTL2 -0.180 107 H12X HAL2 0.090 108 H12Y HAL2 0.090 109 C313 CTL2 -0.180 110 H13X HAL2 0.090 111 H13Y HAL2 0.090 112 C314 CTL2 -0.180 113 H14X HAL2 0.090 114 H14Y HAL2 0.090 115 C315 CTL2 -0.180 116 H15X HAL2 0.090 117 H15Y HAL2 0.090 118 C316 CTL2 -0.180 119 H16X HAL2 0.090 120 H16Y HAL2 0.090 121 C317 CTL2 -0.180 122 H17X HAL2 0.090 123 H17Y HAL2 0.090 124 C318 CTL3 -0.270 125 H18X HAL3 0.090 126 H18Y HAL3 0.090 127 H18Z HAL3 0.090 128 [ bonds ] N HN1 N HN2 N HN3 N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C1 O11 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C210 H10R C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 C217 C217 H17R C217 H17S C217 C218 C218 H18R C218 H18S C218 H18T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C310 H10X C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 C317 C317 H17X C317 H17Y C317 C318 C318 H18X C318 H18Y C318 H18Z C21 O22 C29 C210 C31 O32 C39 C310 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DOPG ] [ atoms ] C13 CTL2 0.050 0 H13A HAL2 0.090 1 H13B HAL2 0.090 2 OC3 OHL -0.650 3 HO3 HOL 0.420 4 C12 CTL1 0.140 5 H12A HAL1 0.090 6 OC2 OHL -0.650 7 HO2 HOL 0.420 8 C11 CTL2 -0.080 9 H11A HAL2 0.090 10 H11B HAL2 0.090 11 P PL 1.500 12 O13 O2L -0.780 13 O14 O2L -0.780 14 O12 OSLP -0.570 15 O11 OSLP -0.570 16 C1 CTL2 -0.080 17 HA HAL2 0.090 18 HB HAL2 0.090 19 C2 CTL1 0.170 20 HS HAL1 0.090 21 O21 OSL -0.490 22 C21 CL 0.900 23 O22 OBL -0.630 24 C22 CTL2 -0.220 25 H2R HAL2 0.090 26 H2S HAL2 0.090 27 C3 CTL2 0.080 28 HX HAL2 0.090 29 HY HAL2 0.090 30 O31 OSL -0.490 31 C31 CL 0.900 32 O32 OBL -0.630 33 C32 CTL2 -0.220 34 H2X HAL2 0.090 35 H2Y HAL2 0.090 36 C23 CTL2 -0.180 37 H3R HAL2 0.090 38 H3S HAL2 0.090 39 C24 CTL2 -0.180 40 H4R HAL2 0.090 41 H4S HAL2 0.090 42 C25 CTL2 -0.180 43 H5R HAL2 0.090 44 H5S HAL2 0.090 45 C26 CTL2 -0.180 46 H6R HAL2 0.090 47 H6S HAL2 0.090 48 C27 CTL2 -0.180 49 H7R HAL2 0.090 50 H7S HAL2 0.090 51 C28 CTL2 -0.180 52 H8R HAL2 0.090 53 H8S HAL2 0.090 54 C29 CEL1 -0.150 55 H9R HEL1 0.150 56 C210 CEL1 -0.150 57 H10R HEL1 0.150 58 C211 CTL2 -0.180 59 H11R HAL2 0.090 60 H11S HAL2 0.090 61 C212 CTL2 -0.180 62 H12R HAL2 0.090 63 H12S HAL2 0.090 64 C213 CTL2 -0.180 65 H13R HAL2 0.090 66 H13S HAL2 0.090 67 C214 CTL2 -0.180 68 H14R HAL2 0.090 69 H14S HAL2 0.090 70 C215 CTL2 -0.180 71 H15R HAL2 0.090 72 H15S HAL2 0.090 73 C216 CTL2 -0.180 74 H16R HAL2 0.090 75 H16S HAL2 0.090 76 C217 CTL2 -0.180 77 H17R HAL2 0.090 78 H17S HAL2 0.090 79 C218 CTL3 -0.270 80 H18R HAL3 0.090 81 H18S HAL3 0.090 82 H18T HAL3 0.090 83 C33 CTL2 -0.180 84 H3X HAL2 0.090 85 H3Y HAL2 0.090 86 C34 CTL2 -0.180 87 H4X HAL2 0.090 88 H4Y HAL2 0.090 89 C35 CTL2 -0.180 90 H5X HAL2 0.090 91 H5Y HAL2 0.090 92 C36 CTL2 -0.180 93 H6X HAL2 0.090 94 H6Y HAL2 0.090 95 C37 CTL2 -0.180 96 H7X HAL2 0.090 97 H7Y HAL2 0.090 98 C38 CTL2 -0.180 99 H8X HAL2 0.090 100 H8Y HAL2 0.090 101 C39 CEL1 -0.150 102 H9X HEL1 0.150 103 C310 CEL1 -0.150 104 H10X HEL1 0.150 105 C311 CTL2 -0.180 106 H11X HAL2 0.090 107 H11Y HAL2 0.090 108 C312 CTL2 -0.180 109 H12X HAL2 0.090 110 H12Y HAL2 0.090 111 C313 CTL2 -0.180 112 H13X HAL2 0.090 113 H13Y HAL2 0.090 114 C314 CTL2 -0.180 115 H14X HAL2 0.090 116 H14Y HAL2 0.090 117 C315 CTL2 -0.180 118 H15X HAL2 0.090 119 H15Y HAL2 0.090 120 C316 CTL2 -0.180 121 H16X HAL2 0.090 122 H16Y HAL2 0.090 123 C317 CTL2 -0.180 124 H17X HAL2 0.090 125 H17Y HAL2 0.090 126 C318 CTL3 -0.270 127 H18X HAL3 0.090 128 H18Y HAL3 0.090 129 H18Z HAL3 0.090 130 [ bonds ] HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 HO2 OC2 OC2 C12 C12 H12A C12 C11 C11 H11A C11 H11B C11 O12 O11 C1 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C210 H10R C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 C217 C217 H17R C217 H17S C217 C218 C218 H18R C218 H18S C218 H18T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C310 H10X C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 C317 C317 H17X C317 H17Y C317 C318 C318 H18X C318 H18Y C318 H18Z C21 O22 C29 C210 C31 O32 C39 C310 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DOPS ] [ atoms ] N NH3L -0.300 0 HN1 HCL 0.330 1 HN2 HCL 0.330 2 HN3 HCL 0.330 3 C12 CTL1 0.210 4 H12A HBL 0.100 5 C13 CCL 0.340 6 O13A OCL -0.670 7 O13B OCL -0.670 8 C11 CTL2 -0.080 9 H11A HAL2 0.090 10 H11B HAL2 0.090 11 P PL 1.500 12 O13 O2L -0.780 13 O14 O2L -0.780 14 O12 OSLP -0.570 15 O11 OSLP -0.570 16 C1 CTL2 -0.080 17 HA HAL2 0.090 18 HB HAL2 0.090 19 C2 CTL1 0.170 20 HS HAL1 0.090 21 O21 OSL -0.490 22 C21 CL 0.900 23 O22 OBL -0.630 24 C22 CTL2 -0.220 25 H2R HAL2 0.090 26 H2S HAL2 0.090 27 C3 CTL2 0.080 28 HX HAL2 0.090 29 HY HAL2 0.090 30 O31 OSL -0.490 31 C31 CL 0.900 32 O32 OBL -0.630 33 C32 CTL2 -0.220 34 H2X HAL2 0.090 35 H2Y HAL2 0.090 36 C23 CTL2 -0.180 37 H3R HAL2 0.090 38 H3S HAL2 0.090 39 C24 CTL2 -0.180 40 H4R HAL2 0.090 41 H4S HAL2 0.090 42 C25 CTL2 -0.180 43 H5R HAL2 0.090 44 H5S HAL2 0.090 45 C26 CTL2 -0.180 46 H6R HAL2 0.090 47 H6S HAL2 0.090 48 C27 CTL2 -0.180 49 H7R HAL2 0.090 50 H7S HAL2 0.090 51 C28 CTL2 -0.180 52 H8R HAL2 0.090 53 H8S HAL2 0.090 54 C29 CEL1 -0.150 55 H9R HEL1 0.150 56 C210 CEL1 -0.150 57 H10R HEL1 0.150 58 C211 CTL2 -0.180 59 H11R HAL2 0.090 60 H11S HAL2 0.090 61 C212 CTL2 -0.180 62 H12R HAL2 0.090 63 H12S HAL2 0.090 64 C213 CTL2 -0.180 65 H13R HAL2 0.090 66 H13S HAL2 0.090 67 C214 CTL2 -0.180 68 H14R HAL2 0.090 69 H14S HAL2 0.090 70 C215 CTL2 -0.180 71 H15R HAL2 0.090 72 H15S HAL2 0.090 73 C216 CTL2 -0.180 74 H16R HAL2 0.090 75 H16S HAL2 0.090 76 C217 CTL2 -0.180 77 H17R HAL2 0.090 78 H17S HAL2 0.090 79 C218 CTL3 -0.270 80 H18R HAL3 0.090 81 H18S HAL3 0.090 82 H18T HAL3 0.090 83 C33 CTL2 -0.180 84 H3X HAL2 0.090 85 H3Y HAL2 0.090 86 C34 CTL2 -0.180 87 H4X HAL2 0.090 88 H4Y HAL2 0.090 89 C35 CTL2 -0.180 90 H5X HAL2 0.090 91 H5Y HAL2 0.090 92 C36 CTL2 -0.180 93 H6X HAL2 0.090 94 H6Y HAL2 0.090 95 C37 CTL2 -0.180 96 H7X HAL2 0.090 97 H7Y HAL2 0.090 98 C38 CTL2 -0.180 99 H8X HAL2 0.090 100 H8Y HAL2 0.090 101 C39 CEL1 -0.150 102 H9X HEL1 0.150 103 C310 CEL1 -0.150 104 H10X HEL1 0.150 105 C311 CTL2 -0.180 106 H11X HAL2 0.090 107 H11Y HAL2 0.090 108 C312 CTL2 -0.180 109 H12X HAL2 0.090 110 H12Y HAL2 0.090 111 C313 CTL2 -0.180 112 H13X HAL2 0.090 113 H13Y HAL2 0.090 114 C314 CTL2 -0.180 115 H14X HAL2 0.090 116 H14Y HAL2 0.090 117 C315 CTL2 -0.180 118 H15X HAL2 0.090 119 H15Y HAL2 0.090 120 C316 CTL2 -0.180 121 H16X HAL2 0.090 122 H16Y HAL2 0.090 123 C317 CTL2 -0.180 124 H17X HAL2 0.090 125 H17Y HAL2 0.090 126 C318 CTL3 -0.270 127 H18X HAL3 0.090 128 H18Y HAL3 0.090 129 H18Z HAL3 0.090 130 [ bonds ] N HN1 N HN2 N HN3 N C12 O13B C13 C13 C12 C12 H12A C12 C11 C1 O11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C210 H10R C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 C217 C217 H17R C217 H17S C217 C218 C218 H18R C218 H18S C218 H18T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C310 H10X C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 C317 C317 H17X C317 H17Y C317 C318 C318 H18X C318 H18Y C318 H18Z C13 O13A C21 O22 C29 C210 C31 O32 C39 C310 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A [ DPPA ] [ atoms ] P PL 1.500 0 O13 O2L -0.820 1 O14 O2L -0.820 2 O12 OHL -0.680 3 H12 HOL 0.340 4 O11 OSLP -0.620 5 C1 CTL2 -0.080 6 HA HAL2 0.090 7 HB HAL2 0.090 8 C2 CTL1 0.170 9 HS HAL1 0.090 10 O21 OSL -0.490 11 C21 CL 0.900 12 O22 OBL -0.630 13 C22 CTL2 -0.220 14 H2R HAL2 0.090 15 H2S HAL2 0.090 16 C3 CTL2 0.080 17 HX HAL2 0.090 18 HY HAL2 0.090 19 O31 OSL -0.490 20 C31 CL 0.900 21 O32 OBL -0.630 22 C32 CTL2 -0.220 23 H2X HAL2 0.090 24 H2Y HAL2 0.090 25 C23 CTL2 -0.180 26 H3R HAL2 0.090 27 H3S HAL2 0.090 28 C24 CTL2 -0.180 29 H4R HAL2 0.090 30 H4S HAL2 0.090 31 C25 CTL2 -0.180 32 H5R HAL2 0.090 33 H5S HAL2 0.090 34 C26 CTL2 -0.180 35 H6R HAL2 0.090 36 H6S HAL2 0.090 37 C27 CTL2 -0.180 38 H7R HAL2 0.090 39 H7S HAL2 0.090 40 C28 CTL2 -0.180 41 H8R HAL2 0.090 42 H8S HAL2 0.090 43 C29 CTL2 -0.180 44 H9R HAL2 0.090 45 H9S HAL2 0.090 46 C210 CTL2 -0.180 47 H10R HAL2 0.090 48 H10S HAL2 0.090 49 C211 CTL2 -0.180 50 H11R HAL2 0.090 51 H11S HAL2 0.090 52 C212 CTL2 -0.180 53 H12R HAL2 0.090 54 H12S HAL2 0.090 55 C213 CTL2 -0.180 56 H13R HAL2 0.090 57 H13S HAL2 0.090 58 C214 CTL2 -0.180 59 H14R HAL2 0.090 60 H14S HAL2 0.090 61 C215 CTL2 -0.180 62 H15R HAL2 0.090 63 H15S HAL2 0.090 64 C216 CTL3 -0.270 65 H16R HAL3 0.090 66 H16S HAL3 0.090 67 H16T HAL3 0.090 68 C33 CTL2 -0.180 69 H3X HAL2 0.090 70 H3Y HAL2 0.090 71 C34 CTL2 -0.180 72 H4X HAL2 0.090 73 H4Y HAL2 0.090 74 C35 CTL2 -0.180 75 H5X HAL2 0.090 76 H5Y HAL2 0.090 77 C36 CTL2 -0.180 78 H6X HAL2 0.090 79 H6Y HAL2 0.090 80 C37 CTL2 -0.180 81 H7X HAL2 0.090 82 H7Y HAL2 0.090 83 C38 CTL2 -0.180 84 H8X HAL2 0.090 85 H8Y HAL2 0.090 86 C39 CTL2 -0.180 87 H9X HAL2 0.090 88 H9Y HAL2 0.090 89 C310 CTL2 -0.180 90 H10X HAL2 0.090 91 H10Y HAL2 0.090 92 C311 CTL2 -0.180 93 H11X HAL2 0.090 94 H11Y HAL2 0.090 95 C312 CTL2 -0.180 96 H12X HAL2 0.090 97 H12Y HAL2 0.090 98 C313 CTL2 -0.180 99 H13X HAL2 0.090 100 H13Y HAL2 0.090 101 C314 CTL2 -0.180 102 H14X HAL2 0.090 103 H14Y HAL2 0.090 104 C315 CTL2 -0.180 105 H15X HAL2 0.090 106 H15Y HAL2 0.090 107 C316 CTL3 -0.270 108 H16X HAL3 0.090 109 H16Y HAL3 0.090 110 H16Z HAL3 0.090 111 [ bonds ] O12 P P O11 P O13 P O14 O12 H12 O11 C1 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 H16T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 H16Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DPPC ] [ atoms ] N NTL -0.600 0 C13 CTL5 -0.350 1 H13A HL 0.250 2 H13B HL 0.250 3 H13C HL 0.250 4 C14 CTL5 -0.350 5 H14A HL 0.250 6 H14B HL 0.250 7 H14C HL 0.250 8 C15 CTL5 -0.350 9 H15A HL 0.250 10 H15B HL 0.250 11 H15C HL 0.250 12 C12 CTL2 -0.100 13 H12A HL 0.250 14 H12B HL 0.250 15 C11 CTL2 -0.080 16 H11A HAL2 0.090 17 H11B HAL2 0.090 18 P PL 1.500 19 O13 O2L -0.780 20 O14 O2L -0.780 21 O11 OSLP -0.570 22 O12 OSLP -0.570 23 C1 CTL2 -0.080 24 HA HAL2 0.090 25 HB HAL2 0.090 26 C2 CTL1 0.170 27 HS HAL1 0.090 28 O21 OSL -0.490 29 C21 CL 0.900 30 O22 OBL -0.630 31 C22 CTL2 -0.220 32 H2R HAL2 0.090 33 H2S HAL2 0.090 34 C3 CTL2 0.080 35 HX HAL2 0.090 36 HY HAL2 0.090 37 O31 OSL -0.490 38 C31 CL 0.900 39 O32 OBL -0.630 40 C32 CTL2 -0.220 41 H2X HAL2 0.090 42 H2Y HAL2 0.090 43 C23 CTL2 -0.180 44 H3R HAL2 0.090 45 H3S HAL2 0.090 46 C24 CTL2 -0.180 47 H4R HAL2 0.090 48 H4S HAL2 0.090 49 C25 CTL2 -0.180 50 H5R HAL2 0.090 51 H5S HAL2 0.090 52 C26 CTL2 -0.180 53 H6R HAL2 0.090 54 H6S HAL2 0.090 55 C27 CTL2 -0.180 56 H7R HAL2 0.090 57 H7S HAL2 0.090 58 C28 CTL2 -0.180 59 H8R HAL2 0.090 60 H8S HAL2 0.090 61 C29 CTL2 -0.180 62 H9R HAL2 0.090 63 H9S HAL2 0.090 64 C210 CTL2 -0.180 65 H10R HAL2 0.090 66 H10S HAL2 0.090 67 C211 CTL2 -0.180 68 H11R HAL2 0.090 69 H11S HAL2 0.090 70 C212 CTL2 -0.180 71 H12R HAL2 0.090 72 H12S HAL2 0.090 73 C213 CTL2 -0.180 74 H13R HAL2 0.090 75 H13S HAL2 0.090 76 C214 CTL2 -0.180 77 H14R HAL2 0.090 78 H14S HAL2 0.090 79 C215 CTL2 -0.180 80 H15R HAL2 0.090 81 H15S HAL2 0.090 82 C216 CTL3 -0.270 83 H16R HAL3 0.090 84 H16S HAL3 0.090 85 H16T HAL3 0.090 86 C33 CTL2 -0.180 87 H3X HAL2 0.090 88 H3Y HAL2 0.090 89 C34 CTL2 -0.180 90 H4X HAL2 0.090 91 H4Y HAL2 0.090 92 C35 CTL2 -0.180 93 H5X HAL2 0.090 94 H5Y HAL2 0.090 95 C36 CTL2 -0.180 96 H6X HAL2 0.090 97 H6Y HAL2 0.090 98 C37 CTL2 -0.180 99 H7X HAL2 0.090 100 H7Y HAL2 0.090 101 C38 CTL2 -0.180 102 H8X HAL2 0.090 103 H8Y HAL2 0.090 104 C39 CTL2 -0.180 105 H9X HAL2 0.090 106 H9Y HAL2 0.090 107 C310 CTL2 -0.180 108 H10X HAL2 0.090 109 H10Y HAL2 0.090 110 C311 CTL2 -0.180 111 H11X HAL2 0.090 112 H11Y HAL2 0.090 113 C312 CTL2 -0.180 114 H12X HAL2 0.090 115 H12Y HAL2 0.090 116 C313 CTL2 -0.180 117 H13X HAL2 0.090 118 H13Y HAL2 0.090 119 C314 CTL2 -0.180 120 H14X HAL2 0.090 121 H14Y HAL2 0.090 122 C315 CTL2 -0.180 123 H15X HAL2 0.090 124 H15Y HAL2 0.090 125 C316 CTL3 -0.270 126 H16X HAL3 0.090 127 H16Y HAL3 0.090 128 H16Z HAL3 0.090 129 [ bonds ] N C13 N C14 N C15 C13 H13A C13 H13B C13 H13C C14 H14A C14 H14B C14 H14C C15 H15A C15 H15B C15 H15C N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C1 O11 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 H16T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 H16Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DPPE ] [ atoms ] N NH3L -0.300 0 HN1 HCL 0.330 1 HN2 HCL 0.330 2 HN3 HCL 0.330 3 C12 CTL2 0.130 4 H12A HAL2 0.090 5 H12B HAL2 0.090 6 C11 CTL2 -0.080 7 H11A HAL2 0.090 8 H11B HAL2 0.090 9 P PL 1.500 10 O13 O2L -0.780 11 O14 O2L -0.780 12 O11 OSLP -0.570 13 O12 OSLP -0.570 14 C1 CTL2 -0.080 15 HA HAL2 0.090 16 HB HAL2 0.090 17 C2 CTL1 0.170 18 HS HAL1 0.090 19 O21 OSL -0.490 20 C21 CL 0.900 21 O22 OBL -0.630 22 C22 CTL2 -0.220 23 H2R HAL2 0.090 24 H2S HAL2 0.090 25 C3 CTL2 0.080 26 HX HAL2 0.090 27 HY HAL2 0.090 28 O31 OSL -0.490 29 C31 CL 0.900 30 O32 OBL -0.630 31 C32 CTL2 -0.220 32 H2X HAL2 0.090 33 H2Y HAL2 0.090 34 C23 CTL2 -0.180 35 H3R HAL2 0.090 36 H3S HAL2 0.090 37 C24 CTL2 -0.180 38 H4R HAL2 0.090 39 H4S HAL2 0.090 40 C25 CTL2 -0.180 41 H5R HAL2 0.090 42 H5S HAL2 0.090 43 C26 CTL2 -0.180 44 H6R HAL2 0.090 45 H6S HAL2 0.090 46 C27 CTL2 -0.180 47 H7R HAL2 0.090 48 H7S HAL2 0.090 49 C28 CTL2 -0.180 50 H8R HAL2 0.090 51 H8S HAL2 0.090 52 C29 CTL2 -0.180 53 H9R HAL2 0.090 54 H9S HAL2 0.090 55 C210 CTL2 -0.180 56 H10R HAL2 0.090 57 H10S HAL2 0.090 58 C211 CTL2 -0.180 59 H11R HAL2 0.090 60 H11S HAL2 0.090 61 C212 CTL2 -0.180 62 H12R HAL2 0.090 63 H12S HAL2 0.090 64 C213 CTL2 -0.180 65 H13R HAL2 0.090 66 H13S HAL2 0.090 67 C214 CTL2 -0.180 68 H14R HAL2 0.090 69 H14S HAL2 0.090 70 C215 CTL2 -0.180 71 H15R HAL2 0.090 72 H15S HAL2 0.090 73 C216 CTL3 -0.270 74 H16R HAL3 0.090 75 H16S HAL3 0.090 76 H16T HAL3 0.090 77 C33 CTL2 -0.180 78 H3X HAL2 0.090 79 H3Y HAL2 0.090 80 C34 CTL2 -0.180 81 H4X HAL2 0.090 82 H4Y HAL2 0.090 83 C35 CTL2 -0.180 84 H5X HAL2 0.090 85 H5Y HAL2 0.090 86 C36 CTL2 -0.180 87 H6X HAL2 0.090 88 H6Y HAL2 0.090 89 C37 CTL2 -0.180 90 H7X HAL2 0.090 91 H7Y HAL2 0.090 92 C38 CTL2 -0.180 93 H8X HAL2 0.090 94 H8Y HAL2 0.090 95 C39 CTL2 -0.180 96 H9X HAL2 0.090 97 H9Y HAL2 0.090 98 C310 CTL2 -0.180 99 H10X HAL2 0.090 100 H10Y HAL2 0.090 101 C311 CTL2 -0.180 102 H11X HAL2 0.090 103 H11Y HAL2 0.090 104 C312 CTL2 -0.180 105 H12X HAL2 0.090 106 H12Y HAL2 0.090 107 C313 CTL2 -0.180 108 H13X HAL2 0.090 109 H13Y HAL2 0.090 110 C314 CTL2 -0.180 111 H14X HAL2 0.090 112 H14Y HAL2 0.090 113 C315 CTL2 -0.180 114 H15X HAL2 0.090 115 H15Y HAL2 0.090 116 C316 CTL3 -0.270 117 H16X HAL3 0.090 118 H16Y HAL3 0.090 119 H16Z HAL3 0.090 120 [ bonds ] N HN1 N HN2 N HN3 N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C1 O11 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 H16T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 H16Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DPPG ] [ atoms ] C13 CTL2 0.050 0 H13A HAL2 0.090 1 H13B HAL2 0.090 2 OC3 OHL -0.650 3 HO3 HOL 0.420 4 C12 CTL1 0.140 5 H12A HAL1 0.090 6 OC2 OHL -0.650 7 HO2 HOL 0.420 8 C11 CTL2 -0.080 9 H11A HAL2 0.090 10 H11B HAL2 0.090 11 P PL 1.500 12 O13 O2L -0.780 13 O14 O2L -0.780 14 O12 OSLP -0.570 15 O11 OSLP -0.570 16 C1 CTL2 -0.080 17 HA HAL2 0.090 18 HB HAL2 0.090 19 C2 CTL1 0.170 20 HS HAL1 0.090 21 O21 OSL -0.490 22 C21 CL 0.900 23 O22 OBL -0.630 24 C22 CTL2 -0.220 25 H2R HAL2 0.090 26 H2S HAL2 0.090 27 C3 CTL2 0.080 28 HX HAL2 0.090 29 HY HAL2 0.090 30 O31 OSL -0.490 31 C31 CL 0.900 32 O32 OBL -0.630 33 C32 CTL2 -0.220 34 H2X HAL2 0.090 35 H2Y HAL2 0.090 36 C23 CTL2 -0.180 37 H3R HAL2 0.090 38 H3S HAL2 0.090 39 C24 CTL2 -0.180 40 H4R HAL2 0.090 41 H4S HAL2 0.090 42 C25 CTL2 -0.180 43 H5R HAL2 0.090 44 H5S HAL2 0.090 45 C26 CTL2 -0.180 46 H6R HAL2 0.090 47 H6S HAL2 0.090 48 C27 CTL2 -0.180 49 H7R HAL2 0.090 50 H7S HAL2 0.090 51 C28 CTL2 -0.180 52 H8R HAL2 0.090 53 H8S HAL2 0.090 54 C29 CTL2 -0.180 55 H9R HAL2 0.090 56 H9S HAL2 0.090 57 C210 CTL2 -0.180 58 H10R HAL2 0.090 59 H10S HAL2 0.090 60 C211 CTL2 -0.180 61 H11R HAL2 0.090 62 H11S HAL2 0.090 63 C212 CTL2 -0.180 64 H12R HAL2 0.090 65 H12S HAL2 0.090 66 C213 CTL2 -0.180 67 H13R HAL2 0.090 68 H13S HAL2 0.090 69 C214 CTL2 -0.180 70 H14R HAL2 0.090 71 H14S HAL2 0.090 72 C215 CTL2 -0.180 73 H15R HAL2 0.090 74 H15S HAL2 0.090 75 C216 CTL3 -0.270 76 H16R HAL3 0.090 77 H16S HAL3 0.090 78 H16T HAL3 0.090 79 C33 CTL2 -0.180 80 H3X HAL2 0.090 81 H3Y HAL2 0.090 82 C34 CTL2 -0.180 83 H4X HAL2 0.090 84 H4Y HAL2 0.090 85 C35 CTL2 -0.180 86 H5X HAL2 0.090 87 H5Y HAL2 0.090 88 C36 CTL2 -0.180 89 H6X HAL2 0.090 90 H6Y HAL2 0.090 91 C37 CTL2 -0.180 92 H7X HAL2 0.090 93 H7Y HAL2 0.090 94 C38 CTL2 -0.180 95 H8X HAL2 0.090 96 H8Y HAL2 0.090 97 C39 CTL2 -0.180 98 H9X HAL2 0.090 99 H9Y HAL2 0.090 100 C310 CTL2 -0.180 101 H10X HAL2 0.090 102 H10Y HAL2 0.090 103 C311 CTL2 -0.180 104 H11X HAL2 0.090 105 H11Y HAL2 0.090 106 C312 CTL2 -0.180 107 H12X HAL2 0.090 108 H12Y HAL2 0.090 109 C313 CTL2 -0.180 110 H13X HAL2 0.090 111 H13Y HAL2 0.090 112 C314 CTL2 -0.180 113 H14X HAL2 0.090 114 H14Y HAL2 0.090 115 C315 CTL2 -0.180 116 H15X HAL2 0.090 117 H15Y HAL2 0.090 118 C316 CTL3 -0.270 119 H16X HAL3 0.090 120 H16Y HAL3 0.090 121 H16Z HAL3 0.090 122 [ bonds ] HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 HO2 OC2 OC2 C12 C12 H12A C12 C11 C11 H11A C11 H11B C11 O12 O11 C1 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 H16T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 H16Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DPPS ] [ atoms ] N NH3L -0.300 0 HN1 HCL 0.330 1 HN2 HCL 0.330 2 HN3 HCL 0.330 3 C12 CTL1 0.210 4 H12A HBL 0.100 5 C13 CCL 0.340 6 O13A OCL -0.670 7 O13B OCL -0.670 8 C11 CTL2 -0.080 9 H11A HAL2 0.090 10 H11B HAL2 0.090 11 P PL 1.500 12 O13 O2L -0.780 13 O14 O2L -0.780 14 O12 OSLP -0.570 15 O11 OSLP -0.570 16 C1 CTL2 -0.080 17 HA HAL2 0.090 18 HB HAL2 0.090 19 C2 CTL1 0.170 20 HS HAL1 0.090 21 O21 OSL -0.490 22 C21 CL 0.900 23 O22 OBL -0.630 24 C22 CTL2 -0.220 25 H2R HAL2 0.090 26 H2S HAL2 0.090 27 C3 CTL2 0.080 28 HX HAL2 0.090 29 HY HAL2 0.090 30 O31 OSL -0.490 31 C31 CL 0.900 32 O32 OBL -0.630 33 C32 CTL2 -0.220 34 H2X HAL2 0.090 35 H2Y HAL2 0.090 36 C23 CTL2 -0.180 37 H3R HAL2 0.090 38 H3S HAL2 0.090 39 C24 CTL2 -0.180 40 H4R HAL2 0.090 41 H4S HAL2 0.090 42 C25 CTL2 -0.180 43 H5R HAL2 0.090 44 H5S HAL2 0.090 45 C26 CTL2 -0.180 46 H6R HAL2 0.090 47 H6S HAL2 0.090 48 C27 CTL2 -0.180 49 H7R HAL2 0.090 50 H7S HAL2 0.090 51 C28 CTL2 -0.180 52 H8R HAL2 0.090 53 H8S HAL2 0.090 54 C29 CTL2 -0.180 55 H9R HAL2 0.090 56 H9S HAL2 0.090 57 C210 CTL2 -0.180 58 H10R HAL2 0.090 59 H10S HAL2 0.090 60 C211 CTL2 -0.180 61 H11R HAL2 0.090 62 H11S HAL2 0.090 63 C212 CTL2 -0.180 64 H12R HAL2 0.090 65 H12S HAL2 0.090 66 C213 CTL2 -0.180 67 H13R HAL2 0.090 68 H13S HAL2 0.090 69 C214 CTL2 -0.180 70 H14R HAL2 0.090 71 H14S HAL2 0.090 72 C215 CTL2 -0.180 73 H15R HAL2 0.090 74 H15S HAL2 0.090 75 C216 CTL3 -0.270 76 H16R HAL3 0.090 77 H16S HAL3 0.090 78 H16T HAL3 0.090 79 C33 CTL2 -0.180 80 H3X HAL2 0.090 81 H3Y HAL2 0.090 82 C34 CTL2 -0.180 83 H4X HAL2 0.090 84 H4Y HAL2 0.090 85 C35 CTL2 -0.180 86 H5X HAL2 0.090 87 H5Y HAL2 0.090 88 C36 CTL2 -0.180 89 H6X HAL2 0.090 90 H6Y HAL2 0.090 91 C37 CTL2 -0.180 92 H7X HAL2 0.090 93 H7Y HAL2 0.090 94 C38 CTL2 -0.180 95 H8X HAL2 0.090 96 H8Y HAL2 0.090 97 C39 CTL2 -0.180 98 H9X HAL2 0.090 99 H9Y HAL2 0.090 100 C310 CTL2 -0.180 101 H10X HAL2 0.090 102 H10Y HAL2 0.090 103 C311 CTL2 -0.180 104 H11X HAL2 0.090 105 H11Y HAL2 0.090 106 C312 CTL2 -0.180 107 H12X HAL2 0.090 108 H12Y HAL2 0.090 109 C313 CTL2 -0.180 110 H13X HAL2 0.090 111 H13Y HAL2 0.090 112 C314 CTL2 -0.180 113 H14X HAL2 0.090 114 H14Y HAL2 0.090 115 C315 CTL2 -0.180 116 H15X HAL2 0.090 117 H15Y HAL2 0.090 118 C316 CTL3 -0.270 119 H16X HAL3 0.090 120 H16Y HAL3 0.090 121 H16Z HAL3 0.090 122 [ bonds ] N HN1 N HN2 N HN3 N C12 O13B C13 C13 C12 C12 H12A C12 C11 C1 O11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 H16T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 H16Z C13 O13A C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A [ DSPA ] [ atoms ] P PL 1.500 0 O13 O2L -0.820 1 O14 O2L -0.820 2 O12 OHL -0.680 3 H12 HOL 0.340 4 O11 OSLP -0.620 5 C1 CTL2 -0.080 6 HA HAL2 0.090 7 HB HAL2 0.090 8 C2 CTL1 0.170 9 HS HAL1 0.090 10 O21 OSL -0.490 11 C21 CL 0.900 12 O22 OBL -0.630 13 C22 CTL2 -0.220 14 H2R HAL2 0.090 15 H2S HAL2 0.090 16 C3 CTL2 0.080 17 HX HAL2 0.090 18 HY HAL2 0.090 19 O31 OSL -0.490 20 C31 CL 0.900 21 O32 OBL -0.630 22 C32 CTL2 -0.220 23 H2X HAL2 0.090 24 H2Y HAL2 0.090 25 C23 CTL2 -0.180 26 H3R HAL2 0.090 27 H3S HAL2 0.090 28 C24 CTL2 -0.180 29 H4R HAL2 0.090 30 H4S HAL2 0.090 31 C25 CTL2 -0.180 32 H5R HAL2 0.090 33 H5S HAL2 0.090 34 C26 CTL2 -0.180 35 H6R HAL2 0.090 36 H6S HAL2 0.090 37 C27 CTL2 -0.180 38 H7R HAL2 0.090 39 H7S HAL2 0.090 40 C28 CTL2 -0.180 41 H8R HAL2 0.090 42 H8S HAL2 0.090 43 C29 CTL2 -0.180 44 H9R HAL2 0.090 45 H9S HAL2 0.090 46 C210 CTL2 -0.180 47 H10R HAL2 0.090 48 H10S HAL2 0.090 49 C211 CTL2 -0.180 50 H11R HAL2 0.090 51 H11S HAL2 0.090 52 C212 CTL2 -0.180 53 H12R HAL2 0.090 54 H12S HAL2 0.090 55 C213 CTL2 -0.180 56 H13R HAL2 0.090 57 H13S HAL2 0.090 58 C214 CTL2 -0.180 59 H14R HAL2 0.090 60 H14S HAL2 0.090 61 C215 CTL2 -0.180 62 H15R HAL2 0.090 63 H15S HAL2 0.090 64 C216 CTL2 -0.180 65 H16R HAL2 0.090 66 H16S HAL2 0.090 67 C217 CTL2 -0.180 68 H17R HAL2 0.090 69 H17S HAL2 0.090 70 C218 CTL3 -0.270 71 H18R HAL3 0.090 72 H18S HAL3 0.090 73 H18T HAL3 0.090 74 C33 CTL2 -0.180 75 H3X HAL2 0.090 76 H3Y HAL2 0.090 77 C34 CTL2 -0.180 78 H4X HAL2 0.090 79 H4Y HAL2 0.090 80 C35 CTL2 -0.180 81 H5X HAL2 0.090 82 H5Y HAL2 0.090 83 C36 CTL2 -0.180 84 H6X HAL2 0.090 85 H6Y HAL2 0.090 86 C37 CTL2 -0.180 87 H7X HAL2 0.090 88 H7Y HAL2 0.090 89 C38 CTL2 -0.180 90 H8X HAL2 0.090 91 H8Y HAL2 0.090 92 C39 CTL2 -0.180 93 H9X HAL2 0.090 94 H9Y HAL2 0.090 95 C310 CTL2 -0.180 96 H10X HAL2 0.090 97 H10Y HAL2 0.090 98 C311 CTL2 -0.180 99 H11X HAL2 0.090 100 H11Y HAL2 0.090 101 C312 CTL2 -0.180 102 H12X HAL2 0.090 103 H12Y HAL2 0.090 104 C313 CTL2 -0.180 105 H13X HAL2 0.090 106 H13Y HAL2 0.090 107 C314 CTL2 -0.180 108 H14X HAL2 0.090 109 H14Y HAL2 0.090 110 C315 CTL2 -0.180 111 H15X HAL2 0.090 112 H15Y HAL2 0.090 113 C316 CTL2 -0.180 114 H16X HAL2 0.090 115 H16Y HAL2 0.090 116 C317 CTL2 -0.180 117 H17X HAL2 0.090 118 H17Y HAL2 0.090 119 C318 CTL3 -0.270 120 H18X HAL3 0.090 121 H18Y HAL3 0.090 122 H18Z HAL3 0.090 123 [ bonds ] O12 P P O11 P O13 P O14 O12 H12 O11 C1 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 C217 C217 H17R C217 H17S C217 C218 C218 H18R C218 H18S C218 H18T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 C317 C317 H17X C317 H17Y C317 C318 C318 H18X C318 H18Y C318 H18Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DSPC ] [ atoms ] N NTL -0.600 0 C13 CTL5 -0.350 1 H13A HL 0.250 2 H13B HL 0.250 3 H13C HL 0.250 4 C14 CTL5 -0.350 5 H14A HL 0.250 6 H14B HL 0.250 7 H14C HL 0.250 8 C15 CTL5 -0.350 9 H15A HL 0.250 10 H15B HL 0.250 11 H15C HL 0.250 12 C12 CTL2 -0.100 13 H12A HL 0.250 14 H12B HL 0.250 15 C11 CTL2 -0.080 16 H11A HAL2 0.090 17 H11B HAL2 0.090 18 P PL 1.500 19 O13 O2L -0.780 20 O14 O2L -0.780 21 O11 OSLP -0.570 22 O12 OSLP -0.570 23 C1 CTL2 -0.080 24 HA HAL2 0.090 25 HB HAL2 0.090 26 C2 CTL1 0.170 27 HS HAL1 0.090 28 O21 OSL -0.490 29 C21 CL 0.900 30 O22 OBL -0.630 31 C22 CTL2 -0.220 32 H2R HAL2 0.090 33 H2S HAL2 0.090 34 C3 CTL2 0.080 35 HX HAL2 0.090 36 HY HAL2 0.090 37 O31 OSL -0.490 38 C31 CL 0.900 39 O32 OBL -0.630 40 C32 CTL2 -0.220 41 H2X HAL2 0.090 42 H2Y HAL2 0.090 43 C23 CTL2 -0.180 44 H3R HAL2 0.090 45 H3S HAL2 0.090 46 C24 CTL2 -0.180 47 H4R HAL2 0.090 48 H4S HAL2 0.090 49 C25 CTL2 -0.180 50 H5R HAL2 0.090 51 H5S HAL2 0.090 52 C26 CTL2 -0.180 53 H6R HAL2 0.090 54 H6S HAL2 0.090 55 C27 CTL2 -0.180 56 H7R HAL2 0.090 57 H7S HAL2 0.090 58 C28 CTL2 -0.180 59 H8R HAL2 0.090 60 H8S HAL2 0.090 61 C29 CTL2 -0.180 62 H9R HAL2 0.090 63 H9S HAL2 0.090 64 C210 CTL2 -0.180 65 H10R HAL2 0.090 66 H10S HAL2 0.090 67 C211 CTL2 -0.180 68 H11R HAL2 0.090 69 H11S HAL2 0.090 70 C212 CTL2 -0.180 71 H12R HAL2 0.090 72 H12S HAL2 0.090 73 C213 CTL2 -0.180 74 H13R HAL2 0.090 75 H13S HAL2 0.090 76 C214 CTL2 -0.180 77 H14R HAL2 0.090 78 H14S HAL2 0.090 79 C215 CTL2 -0.180 80 H15R HAL2 0.090 81 H15S HAL2 0.090 82 C216 CTL2 -0.180 83 H16R HAL2 0.090 84 H16S HAL2 0.090 85 C217 CTL2 -0.180 86 H17R HAL2 0.090 87 H17S HAL2 0.090 88 C218 CTL3 -0.270 89 H18R HAL3 0.090 90 H18S HAL3 0.090 91 H18T HAL3 0.090 92 C33 CTL2 -0.180 93 H3X HAL2 0.090 94 H3Y HAL2 0.090 95 C34 CTL2 -0.180 96 H4X HAL2 0.090 97 H4Y HAL2 0.090 98 C35 CTL2 -0.180 99 H5X HAL2 0.090 100 H5Y HAL2 0.090 101 C36 CTL2 -0.180 102 H6X HAL2 0.090 103 H6Y HAL2 0.090 104 C37 CTL2 -0.180 105 H7X HAL2 0.090 106 H7Y HAL2 0.090 107 C38 CTL2 -0.180 108 H8X HAL2 0.090 109 H8Y HAL2 0.090 110 C39 CTL2 -0.180 111 H9X HAL2 0.090 112 H9Y HAL2 0.090 113 C310 CTL2 -0.180 114 H10X HAL2 0.090 115 H10Y HAL2 0.090 116 C311 CTL2 -0.180 117 H11X HAL2 0.090 118 H11Y HAL2 0.090 119 C312 CTL2 -0.180 120 H12X HAL2 0.090 121 H12Y HAL2 0.090 122 C313 CTL2 -0.180 123 H13X HAL2 0.090 124 H13Y HAL2 0.090 125 C314 CTL2 -0.180 126 H14X HAL2 0.090 127 H14Y HAL2 0.090 128 C315 CTL2 -0.180 129 H15X HAL2 0.090 130 H15Y HAL2 0.090 131 C316 CTL2 -0.180 132 H16X HAL2 0.090 133 H16Y HAL2 0.090 134 C317 CTL2 -0.180 135 H17X HAL2 0.090 136 H17Y HAL2 0.090 137 C318 CTL3 -0.270 138 H18X HAL3 0.090 139 H18Y HAL3 0.090 140 H18Z HAL3 0.090 141 [ bonds ] N C13 N C14 N C15 C13 H13A C13 H13B C13 H13C C14 H14A C14 H14B C14 H14C C15 H15A C15 H15B C15 H15C N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C1 O11 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 C217 C217 H17R C217 H17S C217 C218 C218 H18R C218 H18S C218 H18T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 C317 C317 H17X C317 H17Y C317 C318 C318 H18X C318 H18Y C318 H18Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DSPE ] [ atoms ] N NH3L -0.300 0 HN1 HCL 0.330 1 HN2 HCL 0.330 2 HN3 HCL 0.330 3 C12 CTL2 0.130 4 H12A HAL2 0.090 5 H12B HAL2 0.090 6 C11 CTL2 -0.080 7 H11A HAL2 0.090 8 H11B HAL2 0.090 9 P PL 1.500 10 O13 O2L -0.780 11 O14 O2L -0.780 12 O11 OSLP -0.570 13 O12 OSLP -0.570 14 C1 CTL2 -0.080 15 HA HAL2 0.090 16 HB HAL2 0.090 17 C2 CTL1 0.170 18 HS HAL1 0.090 19 O21 OSL -0.490 20 C21 CL 0.900 21 O22 OBL -0.630 22 C22 CTL2 -0.220 23 H2R HAL2 0.090 24 H2S HAL2 0.090 25 C3 CTL2 0.080 26 HX HAL2 0.090 27 HY HAL2 0.090 28 O31 OSL -0.490 29 C31 CL 0.900 30 O32 OBL -0.630 31 C32 CTL2 -0.220 32 H2X HAL2 0.090 33 H2Y HAL2 0.090 34 C23 CTL2 -0.180 35 H3R HAL2 0.090 36 H3S HAL2 0.090 37 C24 CTL2 -0.180 38 H4R HAL2 0.090 39 H4S HAL2 0.090 40 C25 CTL2 -0.180 41 H5R HAL2 0.090 42 H5S HAL2 0.090 43 C26 CTL2 -0.180 44 H6R HAL2 0.090 45 H6S HAL2 0.090 46 C27 CTL2 -0.180 47 H7R HAL2 0.090 48 H7S HAL2 0.090 49 C28 CTL2 -0.180 50 H8R HAL2 0.090 51 H8S HAL2 0.090 52 C29 CTL2 -0.180 53 H9R HAL2 0.090 54 H9S HAL2 0.090 55 C210 CTL2 -0.180 56 H10R HAL2 0.090 57 H10S HAL2 0.090 58 C211 CTL2 -0.180 59 H11R HAL2 0.090 60 H11S HAL2 0.090 61 C212 CTL2 -0.180 62 H12R HAL2 0.090 63 H12S HAL2 0.090 64 C213 CTL2 -0.180 65 H13R HAL2 0.090 66 H13S HAL2 0.090 67 C214 CTL2 -0.180 68 H14R HAL2 0.090 69 H14S HAL2 0.090 70 C215 CTL2 -0.180 71 H15R HAL2 0.090 72 H15S HAL2 0.090 73 C216 CTL2 -0.180 74 H16R HAL2 0.090 75 H16S HAL2 0.090 76 C217 CTL2 -0.180 77 H17R HAL2 0.090 78 H17S HAL2 0.090 79 C218 CTL3 -0.270 80 H18R HAL3 0.090 81 H18S HAL3 0.090 82 H18T HAL3 0.090 83 C33 CTL2 -0.180 84 H3X HAL2 0.090 85 H3Y HAL2 0.090 86 C34 CTL2 -0.180 87 H4X HAL2 0.090 88 H4Y HAL2 0.090 89 C35 CTL2 -0.180 90 H5X HAL2 0.090 91 H5Y HAL2 0.090 92 C36 CTL2 -0.180 93 H6X HAL2 0.090 94 H6Y HAL2 0.090 95 C37 CTL2 -0.180 96 H7X HAL2 0.090 97 H7Y HAL2 0.090 98 C38 CTL2 -0.180 99 H8X HAL2 0.090 100 H8Y HAL2 0.090 101 C39 CTL2 -0.180 102 H9X HAL2 0.090 103 H9Y HAL2 0.090 104 C310 CTL2 -0.180 105 H10X HAL2 0.090 106 H10Y HAL2 0.090 107 C311 CTL2 -0.180 108 H11X HAL2 0.090 109 H11Y HAL2 0.090 110 C312 CTL2 -0.180 111 H12X HAL2 0.090 112 H12Y HAL2 0.090 113 C313 CTL2 -0.180 114 H13X HAL2 0.090 115 H13Y HAL2 0.090 116 C314 CTL2 -0.180 117 H14X HAL2 0.090 118 H14Y HAL2 0.090 119 C315 CTL2 -0.180 120 H15X HAL2 0.090 121 H15Y HAL2 0.090 122 C316 CTL2 -0.180 123 H16X HAL2 0.090 124 H16Y HAL2 0.090 125 C317 CTL2 -0.180 126 H17X HAL2 0.090 127 H17Y HAL2 0.090 128 C318 CTL3 -0.270 129 H18X HAL3 0.090 130 H18Y HAL3 0.090 131 H18Z HAL3 0.090 132 [ bonds ] N HN1 N HN2 N HN3 N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C1 O11 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 C217 C217 H17R C217 H17S C217 C218 C218 H18R C218 H18S C218 H18T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 C317 C317 H17X C317 H17Y C317 C318 C318 H18X C318 H18Y C318 H18Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DSPG ] [ atoms ] C13 CTL2 0.050 0 H13A HAL2 0.090 1 H13B HAL2 0.090 2 OC3 OHL -0.650 3 HO3 HOL 0.420 4 C12 CTL1 0.140 5 H12A HAL1 0.090 6 OC2 OHL -0.650 7 HO2 HOL 0.420 8 C11 CTL2 -0.080 9 H11A HAL2 0.090 10 H11B HAL2 0.090 11 P PL 1.500 12 O13 O2L -0.780 13 O14 O2L -0.780 14 O12 OSLP -0.570 15 O11 OSLP -0.570 16 C1 CTL2 -0.080 17 HA HAL2 0.090 18 HB HAL2 0.090 19 C2 CTL1 0.170 20 HS HAL1 0.090 21 O21 OSL -0.490 22 C21 CL 0.900 23 O22 OBL -0.630 24 C22 CTL2 -0.220 25 H2R HAL2 0.090 26 H2S HAL2 0.090 27 C3 CTL2 0.080 28 HX HAL2 0.090 29 HY HAL2 0.090 30 O31 OSL -0.490 31 C31 CL 0.900 32 O32 OBL -0.630 33 C32 CTL2 -0.220 34 H2X HAL2 0.090 35 H2Y HAL2 0.090 36 C23 CTL2 -0.180 37 H3R HAL2 0.090 38 H3S HAL2 0.090 39 C24 CTL2 -0.180 40 H4R HAL2 0.090 41 H4S HAL2 0.090 42 C25 CTL2 -0.180 43 H5R HAL2 0.090 44 H5S HAL2 0.090 45 C26 CTL2 -0.180 46 H6R HAL2 0.090 47 H6S HAL2 0.090 48 C27 CTL2 -0.180 49 H7R HAL2 0.090 50 H7S HAL2 0.090 51 C28 CTL2 -0.180 52 H8R HAL2 0.090 53 H8S HAL2 0.090 54 C29 CTL2 -0.180 55 H9R HAL2 0.090 56 H9S HAL2 0.090 57 C210 CTL2 -0.180 58 H10R HAL2 0.090 59 H10S HAL2 0.090 60 C211 CTL2 -0.180 61 H11R HAL2 0.090 62 H11S HAL2 0.090 63 C212 CTL2 -0.180 64 H12R HAL2 0.090 65 H12S HAL2 0.090 66 C213 CTL2 -0.180 67 H13R HAL2 0.090 68 H13S HAL2 0.090 69 C214 CTL2 -0.180 70 H14R HAL2 0.090 71 H14S HAL2 0.090 72 C215 CTL2 -0.180 73 H15R HAL2 0.090 74 H15S HAL2 0.090 75 C216 CTL2 -0.180 76 H16R HAL2 0.090 77 H16S HAL2 0.090 78 C217 CTL2 -0.180 79 H17R HAL2 0.090 80 H17S HAL2 0.090 81 C218 CTL3 -0.270 82 H18R HAL3 0.090 83 H18S HAL3 0.090 84 H18T HAL3 0.090 85 C33 CTL2 -0.180 86 H3X HAL2 0.090 87 H3Y HAL2 0.090 88 C34 CTL2 -0.180 89 H4X HAL2 0.090 90 H4Y HAL2 0.090 91 C35 CTL2 -0.180 92 H5X HAL2 0.090 93 H5Y HAL2 0.090 94 C36 CTL2 -0.180 95 H6X HAL2 0.090 96 H6Y HAL2 0.090 97 C37 CTL2 -0.180 98 H7X HAL2 0.090 99 H7Y HAL2 0.090 100 C38 CTL2 -0.180 101 H8X HAL2 0.090 102 H8Y HAL2 0.090 103 C39 CTL2 -0.180 104 H9X HAL2 0.090 105 H9Y HAL2 0.090 106 C310 CTL2 -0.180 107 H10X HAL2 0.090 108 H10Y HAL2 0.090 109 C311 CTL2 -0.180 110 H11X HAL2 0.090 111 H11Y HAL2 0.090 112 C312 CTL2 -0.180 113 H12X HAL2 0.090 114 H12Y HAL2 0.090 115 C313 CTL2 -0.180 116 H13X HAL2 0.090 117 H13Y HAL2 0.090 118 C314 CTL2 -0.180 119 H14X HAL2 0.090 120 H14Y HAL2 0.090 121 C315 CTL2 -0.180 122 H15X HAL2 0.090 123 H15Y HAL2 0.090 124 C316 CTL2 -0.180 125 H16X HAL2 0.090 126 H16Y HAL2 0.090 127 C317 CTL2 -0.180 128 H17X HAL2 0.090 129 H17Y HAL2 0.090 130 C318 CTL3 -0.270 131 H18X HAL3 0.090 132 H18Y HAL3 0.090 133 H18Z HAL3 0.090 134 [ bonds ] HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 HO2 OC2 OC2 C12 C12 H12A C12 C11 C11 H11A C11 H11B C11 O12 O11 C1 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 C217 C217 H17R C217 H17S C217 C218 C218 H18R C218 H18S C218 H18T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 C317 C317 H17X C317 H17Y C317 C318 C318 H18X C318 H18Y C318 H18Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ DSPS ] [ atoms ] N NH3L -0.300 0 HN1 HCL 0.330 1 HN2 HCL 0.330 2 HN3 HCL 0.330 3 C12 CTL1 0.210 4 H12A HBL 0.100 5 C13 CCL 0.340 6 O13A OCL -0.670 7 O13B OCL -0.670 8 C11 CTL2 -0.080 9 H11A HAL2 0.090 10 H11B HAL2 0.090 11 P PL 1.500 12 O13 O2L -0.780 13 O14 O2L -0.780 14 O12 OSLP -0.570 15 O11 OSLP -0.570 16 C1 CTL2 -0.080 17 HA HAL2 0.090 18 HB HAL2 0.090 19 C2 CTL1 0.170 20 HS HAL1 0.090 21 O21 OSL -0.490 22 C21 CL 0.900 23 O22 OBL -0.630 24 C22 CTL2 -0.220 25 H2R HAL2 0.090 26 H2S HAL2 0.090 27 C3 CTL2 0.080 28 HX HAL2 0.090 29 HY HAL2 0.090 30 O31 OSL -0.490 31 C31 CL 0.900 32 O32 OBL -0.630 33 C32 CTL2 -0.220 34 H2X HAL2 0.090 35 H2Y HAL2 0.090 36 C23 CTL2 -0.180 37 H3R HAL2 0.090 38 H3S HAL2 0.090 39 C24 CTL2 -0.180 40 H4R HAL2 0.090 41 H4S HAL2 0.090 42 C25 CTL2 -0.180 43 H5R HAL2 0.090 44 H5S HAL2 0.090 45 C26 CTL2 -0.180 46 H6R HAL2 0.090 47 H6S HAL2 0.090 48 C27 CTL2 -0.180 49 H7R HAL2 0.090 50 H7S HAL2 0.090 51 C28 CTL2 -0.180 52 H8R HAL2 0.090 53 H8S HAL2 0.090 54 C29 CTL2 -0.180 55 H9R HAL2 0.090 56 H9S HAL2 0.090 57 C210 CTL2 -0.180 58 H10R HAL2 0.090 59 H10S HAL2 0.090 60 C211 CTL2 -0.180 61 H11R HAL2 0.090 62 H11S HAL2 0.090 63 C212 CTL2 -0.180 64 H12R HAL2 0.090 65 H12S HAL2 0.090 66 C213 CTL2 -0.180 67 H13R HAL2 0.090 68 H13S HAL2 0.090 69 C214 CTL2 -0.180 70 H14R HAL2 0.090 71 H14S HAL2 0.090 72 C215 CTL2 -0.180 73 H15R HAL2 0.090 74 H15S HAL2 0.090 75 C216 CTL2 -0.180 76 H16R HAL2 0.090 77 H16S HAL2 0.090 78 C217 CTL2 -0.180 79 H17R HAL2 0.090 80 H17S HAL2 0.090 81 C218 CTL3 -0.270 82 H18R HAL3 0.090 83 H18S HAL3 0.090 84 H18T HAL3 0.090 85 C33 CTL2 -0.180 86 H3X HAL2 0.090 87 H3Y HAL2 0.090 88 C34 CTL2 -0.180 89 H4X HAL2 0.090 90 H4Y HAL2 0.090 91 C35 CTL2 -0.180 92 H5X HAL2 0.090 93 H5Y HAL2 0.090 94 C36 CTL2 -0.180 95 H6X HAL2 0.090 96 H6Y HAL2 0.090 97 C37 CTL2 -0.180 98 H7X HAL2 0.090 99 H7Y HAL2 0.090 100 C38 CTL2 -0.180 101 H8X HAL2 0.090 102 H8Y HAL2 0.090 103 C39 CTL2 -0.180 104 H9X HAL2 0.090 105 H9Y HAL2 0.090 106 C310 CTL2 -0.180 107 H10X HAL2 0.090 108 H10Y HAL2 0.090 109 C311 CTL2 -0.180 110 H11X HAL2 0.090 111 H11Y HAL2 0.090 112 C312 CTL2 -0.180 113 H12X HAL2 0.090 114 H12Y HAL2 0.090 115 C313 CTL2 -0.180 116 H13X HAL2 0.090 117 H13Y HAL2 0.090 118 C314 CTL2 -0.180 119 H14X HAL2 0.090 120 H14Y HAL2 0.090 121 C315 CTL2 -0.180 122 H15X HAL2 0.090 123 H15Y HAL2 0.090 124 C316 CTL2 -0.180 125 H16X HAL2 0.090 126 H16Y HAL2 0.090 127 C317 CTL2 -0.180 128 H17X HAL2 0.090 129 H17Y HAL2 0.090 130 C318 CTL3 -0.270 131 H18X HAL3 0.090 132 H18Y HAL3 0.090 133 H18Z HAL3 0.090 134 [ bonds ] N HN1 N HN2 N HN3 N C12 O13B C13 C13 C12 C12 H12A C12 C11 C1 O11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 C217 C217 H17R C217 H17S C217 C218 C218 H18R C218 H18S C218 H18T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 C317 C317 H17X C317 H17Y C317 C318 C318 H18X C318 H18Y C318 H18Z C13 O13A C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A [ DTHROL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC312 0.140 9 H3 HCA1 0.090 10 O3 OC311 -0.650 11 HO3 HCP1 0.420 12 C4 CC322 0.050 13 H41 HCA2 0.090 14 H42 HCA2 0.090 15 O4 OC311 -0.650 16 HO4 HCP1 0.420 17 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H41 C4 O4 O4 HO4 C4 H42 [ EAMM ] [ atoms ] CE CG324 0.210 0 NZ NG3P3 -0.300 1 HE1 HGA2 0.050 2 HE2 HGA2 0.050 3 HZ1 HGP2 0.330 4 HZ2 HGP2 0.330 5 HZ3 HGP2 0.330 6 C1 CG331 -0.270 7 H11 HGA3 0.090 8 H12 HGA3 0.090 9 H13 HGA3 0.090 10 [ bonds ] CE HE1 CE HE2 CE C1 CE NZ NZ HZ1 NZ HZ2 NZ HZ3 C1 H11 C1 H12 C1 H13 [ EBEN ] [ atoms ] CG CG2R61 0.000 0 CD1 CG2R61 -0.115 1 HD1 HGR61 0.115 2 CD2 CG2R61 -0.115 3 HD2 HGR61 0.115 4 CE1 CG2R61 -0.115 5 HE1 HGR61 0.115 6 CE2 CG2R61 -0.115 7 HE2 HGR61 0.115 8 CZ CG2R61 -0.115 9 HZ HGR61 0.115 10 CB CG321 -0.180 11 HB1 HGA2 0.090 12 HB2 HGA2 0.090 13 CA CG331 -0.270 14 HA1 HGA3 0.090 15 HA2 HGA3 0.090 16 HA3 HGA3 0.090 17 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 CG CB CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ CB HB1 CB HB2 CB CA CA HA1 CA HA2 CA HA3 [ EESM ] [ atoms ] C3 CG321 0.040 0 H31 HGA2 0.090 1 H32 HGA2 0.090 2 S1 SG3O2 0.600 3 O11 OG2P1 -0.420 4 O12 OG2P1 -0.420 5 N2 NG311 -0.570 6 H21 HGP1 0.350 7 C4 CG321 0.060 8 H41 HGA2 0.090 9 H42 HGA2 0.090 10 C5 CG331 -0.270 11 H51 HGA3 0.090 12 H52 HGA3 0.090 13 H53 HGA3 0.090 14 C6 CG331 -0.270 15 H61 HGA3 0.090 16 H62 HGA3 0.090 17 H63 HGA3 0.090 18 [ bonds ] C3 S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C4 C3 H31 C3 H32 C3 C5 C4 H41 C4 H42 C4 C6 C5 H51 C5 H52 C5 H53 C6 H61 C6 H62 C6 H63 [ EIMI ] [ atoms ] CA CG331 -0.270 0 HA1 HGA3 0.090 1 HA2 HGA3 0.090 2 HA3 HGA3 0.090 3 ND1 NG2R51 -0.360 4 HD1 HGP1 0.320 5 CG CG2R51 -0.050 6 CB CG321 -0.090 7 HB1 HGA2 0.090 8 HB2 HGA2 0.090 9 NE2 NG2R50 -0.700 10 CD2 CG2R51 0.220 11 HD2 HGR52 0.100 12 CE1 CG2R53 0.250 13 HE1 HGR52 0.130 14 [ bonds ] NE2 CD2 ND1 CG CE1 ND1 CG CB ND1 HD1 CD2 HD2 CE1 HE1 CB HB1 CB HB2 CB CA CA HA1 CA HA2 CA HA3 NE2 CE1 CD2 CG [ EIMM ] [ atoms ] CA CG331 -0.270 0 HA1 HGA3 0.090 1 HA2 HGA3 0.090 2 HA3 HGA3 0.090 3 CB CG321 -0.050 4 HB1 HGA2 0.090 5 HB2 HGA2 0.090 6 CG CG2R51 0.190 7 CD2 CG2R51 0.190 8 HD2 HGR52 0.130 9 ND1 NG2R52 -0.510 10 HD1 HGP2 0.440 11 NE2 NG2R52 -0.510 12 HE2 HGP2 0.440 13 CE1 CG2R53 0.320 14 HE1 HGR53 0.180 15 [ bonds ] NE2 CD2 ND1 CG CE1 ND1 CG CB NE2 HE2 ND1 HD1 CD2 HD2 CE1 HE1 CB HB1 CB HB2 CB CA CA HA1 CA HA2 CA HA3 CD2 CG NE2 CE1 [ EIND ] [ atoms ] CA CG331 -0.270 0 HA1 HGA3 0.090 1 HA2 HGA3 0.090 2 HA3 HGA3 0.090 3 CB CG321 -0.180 4 HB1 HGA2 0.090 5 HB2 HGA2 0.090 6 CG CG2R51 -0.030 7 CD2 CG2RC0 0.110 8 CD1 CG2R51 -0.150 9 HD1 HGR52 0.220 10 NE1 NG2R51 -0.510 11 HE1 HGP1 0.370 12 CE2 CG2RC0 0.240 13 CE3 CG2R61 -0.250 14 HE3 HGR61 0.170 15 CZ2 CG2R61 -0.270 16 HZ2 HGR61 0.160 17 CZ3 CG2R61 -0.200 18 HZ3 HGR61 0.140 19 CH2 CG2R61 -0.140 20 HH2 HGR61 0.140 21 [ bonds ] CA HA1 CA HA2 CA HA3 CA CB CB HB1 CB HB2 CG CB CD2 CG NE1 CD1 CZ2 CE2 CZ3 CH2 CD2 CE3 NE1 CE2 CD1 HD1 NE1 HE1 CE3 HE3 CZ3 HZ3 CH2 HH2 CZ2 HZ2 CD1 CG CE2 CD2 CH2 CZ2 CZ3 CE3 [ EMS ] [ atoms ] H1 HGA3 0.090 0 H2 HGA3 0.090 1 H3 HGA3 0.090 2 CM1 CG331 -0.270 3 H4 HGA2 0.090 4 H5 HGA2 0.090 5 CM2 CG321 -0.130 6 S3 SG311 -0.100 7 CM4 CG331 -0.220 8 H6 HGA3 0.090 9 H7 HGA3 0.090 10 H8 HGA3 0.090 11 [ bonds ] CM1 H1 CM1 H2 CM1 H3 CM1 CM2 CM2 H4 CM2 H5 CM2 S3 S3 CM4 CM4 H6 CM4 H7 CM4 H8 [ EPET ] [ atoms ] C1 CC33A -0.270 0 H11 HCA3A 0.090 1 H12 HCA3A 0.090 2 H13 HCA3A 0.090 3 C2 CC32A -0.010 4 H21 HCA2A 0.090 5 H22 HCA2A 0.090 6 O3 OC30A -0.340 7 C4 CC32A -0.010 8 H41 HCA2A 0.090 9 H42 HCA2A 0.090 10 C5 CC32A -0.180 11 H51 HCA2A 0.090 12 H52 HCA2A 0.090 13 C6 CC33A -0.270 14 H61 HCA3A 0.090 15 H62 HCA3A 0.090 16 H63 HCA3A 0.090 17 [ bonds ] C1 C2 C2 O3 O3 C4 C4 C5 C5 C6 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C4 H41 C4 H42 C5 H51 C5 H52 C6 H61 C6 H62 C6 H63 [ EPHE ] [ atoms ] CG CG2R61 0.000 0 CD1 CG2R61 -0.115 1 HD1 HGR61 0.115 2 CD2 CG2R61 -0.115 3 HD2 HGR61 0.115 4 CE1 CG2R61 -0.115 5 HE1 HGR61 0.115 6 CE2 CG2R61 -0.115 7 HE2 HGR61 0.115 8 CZ CG2R61 0.110 9 OH OG311 -0.530 10 HH HGP1 0.420 11 CB CG321 -0.180 12 HB1 HGA2 0.090 13 HB2 HGA2 0.090 14 CA CG331 -0.270 15 HA1 HGA3 0.090 16 HA2 HGA3 0.090 17 HA3 HGA3 0.090 18 [ bonds ] CD2 CG CE1 CD1 CZ CE2 CG CB CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH OH HH CB HB1 CB HB2 CB CA CA HA1 CA HA2 CA HA3 CD1 CG CE2 CD2 CZ CE1 [ EPRE ] [ atoms ] C1 CG331 -0.270 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 C2 CG321 -0.010 4 H21 HGA2 0.090 5 H22 HGA2 0.090 6 O3 OG301 -0.340 7 C4 CG321 -0.010 8 H41 HGA2 0.090 9 H42 HGA2 0.090 10 C5 CG321 -0.180 11 H51 HGA2 0.090 12 H52 HGA2 0.090 13 C6 CG331 -0.270 14 H61 HGA3 0.090 15 H62 HGA3 0.090 16 H63 HGA3 0.090 17 [ bonds ] C1 C2 C2 O3 O3 C4 C4 C5 C5 C6 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C4 H41 C4 H42 C5 H51 C5 H52 C6 H61 C6 H62 C6 H63 [ EP_2 ] [ atoms ] P1 PG2 1.100 0 O1 OG303 -0.400 1 O2 OG2P1 -0.900 2 O3 OG2P1 -0.900 3 O4 OG2P1 -0.900 4 C1 CG321 -0.180 5 H11 HGA2 0.090 6 H12 HGA2 0.090 7 C2 CG331 -0.270 8 H21 HGA3 0.090 9 H22 HGA3 0.090 10 H23 HGA3 0.090 11 [ bonds ] P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 C1 H11 C1 H12 C1 C2 C2 H21 C2 H22 C2 H23 [ ES1 ] [ atoms ] S SG302 -0.800 0 C1 CG323 -0.380 1 C2 CG331 -0.270 2 H21 HGA3 0.090 3 H22 HGA3 0.090 4 H23 HGA3 0.090 5 H11 HGA2 0.090 6 H12 HGA2 0.090 7 [ bonds ] S C1 C1 H11 C1 H12 C1 C2 C2 H21 C2 H22 C2 H23 [ ESNA ] [ atoms ] S SG3O1 0.730 0 O1 OG2P1 -0.550 1 O2 OG2P1 -0.550 2 O3 OG2P1 -0.550 3 C1 CG321 -0.260 4 H11 HGA2 0.090 5 H12 HGA2 0.090 6 C2 CG331 -0.270 7 H21 HGA3 0.090 8 H22 HGA3 0.090 9 H23 HGA3 0.090 10 [ bonds ] S O1 S O2 S O3 S C1 C1 H11 C1 H12 C1 C2 C2 H21 C2 H22 C2 H23 [ ETAC ] [ atoms ] C1 CG331 -0.310 0 C CG2O2 0.900 1 OM OG302 -0.490 2 C2 CG321 0.080 3 O OG2D1 -0.630 4 H11 HGA3 0.090 5 H12 HGA3 0.090 6 H13 HGA3 0.090 7 H22 HGA2 0.090 8 H23 HGA2 0.090 9 C21 CG331 -0.270 10 H211 HGA3 0.090 11 H212 HGA3 0.090 12 H213 HGA3 0.090 13 [ bonds ] C1 C C OM OM C2 C1 H11 C1 H12 C1 H13 C2 C21 C2 H22 C2 H23 C21 H211 C21 H212 C21 H213 C O [ impropers ] C C1 O OM [ ETAM ] [ atoms ] N NG3P3 -0.300 0 HN1 HGP2 0.330 1 HN2 HGP2 0.330 2 HN3 HGP2 0.330 3 C1 CG324 0.130 4 H11 HGA2 0.090 5 H12 HGA2 0.090 6 C5 CG321 0.050 7 H51 HGA2 0.090 8 H52 HGA2 0.090 9 OH1 OG311 -0.650 10 HO1 HGP1 0.420 11 [ bonds ] N HN1 N HN2 N HN3 N C1 C1 H11 C1 H12 C1 C5 C5 H51 C5 H52 C5 OH1 OH1 HO1 [ ETHA ] [ atoms ] H11 HCA3A 0.090 0 H12 HCA3A 0.090 1 H13 HCA3A 0.090 2 C1 CC33A -0.270 3 H21 HCA3A 0.090 4 H22 HCA3A 0.090 5 H23 HCA3A 0.090 6 C2 CC33A -0.270 7 [ bonds ] c1 h11 c1 h12 c1 h13 c1 c2 c2 h21 c2 h22 c2 h23 [ ETHE ] [ atoms ] C1 CG2D2 -0.420 0 H11 HGA5 0.210 1 H12 HGA5 0.210 2 C2 CG2D2 -0.420 3 H21 HGA5 0.210 4 H22 HGA5 0.210 5 [ bonds ] C1 H11 C1 H12 C2 H21 C2 H22 C1 C2 [ ETO ] [ atoms ] OG OG312 -0.920 0 CB CG321 -0.300 1 CA CG331 -0.270 2 HB1 HGA2 0.110 3 HB2 HGA2 0.110 4 HA1 HGA3 0.090 5 HA2 HGA3 0.090 6 HA3 HGA3 0.090 7 [ bonds ] CA CB CB OG CB HB1 CB HB2 CA HA1 CA HA2 CA HA3 [ ETOB ] [ atoms ] CG CG2R61 -0.115 0 HG HGR61 0.115 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.115 6 HE1 HGR61 0.115 7 CE2 CG2R61 -0.115 8 HE2 HGR61 0.115 9 CZ CG2R61 0.220 10 OZ OG301 -0.390 11 C1 CG321 -0.010 12 H1A HGA2 0.090 13 H1B HGA2 0.090 14 C2 CG331 -0.270 15 H2A HGA3 0.090 16 H2B HGA3 0.090 17 H2C HGA3 0.090 18 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OZ OZ C1 C1 H1A C1 H1B C1 C2 C2 H2A C2 H2B C2 H2C [ ETOH ] [ atoms ] C1 CG321 0.050 0 O1 OG311 -0.650 1 HO1 HGP1 0.420 2 H11 HGA2 0.090 3 H12 HGA2 0.090 4 C2 CG331 -0.270 5 H21 HGA3 0.090 6 H22 HGA3 0.090 7 H23 HGA3 0.090 8 [ bonds ] C1 C2 C1 O1 C1 H11 C1 H12 O1 HO1 C2 H21 C2 H22 C2 H23 [ ETSH ] [ atoms ] H1 HGA3 0.090 0 H2 HGA3 0.090 1 H3 HGA3 0.090 2 CM1 CG331 -0.270 3 H4 HGA2 0.090 4 H5 HGA2 0.090 5 CM2 CG321 -0.110 6 S3 SG311 -0.230 7 H6 HGP3 0.160 8 [ bonds ] CM1 H1 CM1 H2 CM1 H3 CM1 CM2 CM2 H4 CM2 H5 CM2 S3 S3 H6 [ FBIB ] [ atoms ] CG CG2R61 0.000 0 CD1 CG2R61 -0.115 1 HD1 HGR61 0.115 2 CD2 CG2R61 -0.115 3 HD2 HGR61 0.115 4 CE1 CG2R61 -0.115 5 HE1 HGR61 0.115 6 CE2 CG2R61 0.000 7 CC CG311 -0.090 8 HC HGA1 0.090 9 C1 CG331 -0.270 10 H1A HGA3 0.090 11 H1B HGA3 0.090 12 H1C HGA3 0.090 13 C2 CG331 -0.270 14 H2A HGA3 0.090 15 H2B HGA3 0.090 16 H2C HGA3 0.090 17 CZ CG2R61 0.110 18 OH OG311 -0.530 19 HH HGP1 0.420 20 CB CG321 -0.180 21 HB1 HGA2 0.090 22 HB2 HGA2 0.090 23 CA CG321 -0.280 24 HA1 HGA2 0.090 25 HA2 HGA2 0.090 26 CD CG2O3 0.620 27 OD1 OG2D2 -0.760 28 OD2 OG2D2 -0.760 29 [ bonds ] CG CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CZ CG CD2 CD2 HD2 CD2 CE2 CE2 CC CE2 CZ CG CB CB HB1 CB HB2 CB CA CA HA1 CA HA2 CA CD CD OD1 CD OD2 CC HC CC C1 CC C2 C1 H1A C1 H1B C1 H1C C2 H2A C2 H2B C2 H2C CZ OH OH HH [ impropers ] CD OD2 OD1 CA [ FENZ ] [ atoms ] C1 CG2R61 -0.115 0 H1 HGR61 0.115 1 C2 CG2R61 -0.115 2 H2 HGR61 0.115 3 C3 CG2R61 -0.115 4 H3 HGR61 0.115 5 C4 CG2R61 -0.115 6 H4 HGR61 0.115 7 C5 CG2R61 0.320 8 N6 NG2R60 -0.640 9 C7 CG2R61 0.320 10 C8 CG2R61 -0.115 11 H8 HGR61 0.115 12 C9 CG2R61 -0.115 13 H9 HGR61 0.115 14 C10 CG2R61 -0.115 15 H10 HGR61 0.115 16 C11 CG2R61 -0.115 17 H11 HGR61 0.115 18 C12 CG2R61 0.320 19 N13 NG2R60 -0.640 20 C14 CG2R61 0.320 21 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 N6 N6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 C12 N13 N13 C14 C14 C1 C5 C14 C7 C12 C1 H1 C2 H2 C3 H3 C4 H4 C8 H8 C9 H9 C10 H10 C11 H11 [ FEOZ ] [ atoms ] C1 CG2R61 -0.115 0 H1 HGR61 0.115 1 C2 CG2R61 -0.115 2 H2 HGR61 0.115 3 C3 CG2R61 -0.115 4 H3 HGR61 0.115 5 C4 CG2R61 -0.115 6 H4 HGR61 0.115 7 C5 CG2R61 0.130 8 O6 OG3R60 -0.260 9 C7 CG2R61 0.130 10 C8 CG2R61 -0.115 11 H8 HGR61 0.115 12 C9 CG2R61 -0.115 13 H9 HGR61 0.115 14 C10 CG2R61 -0.115 15 H10 HGR61 0.115 16 C11 CG2R61 -0.115 17 H11 HGR61 0.115 18 C12 CG2R61 0.040 19 N13 NG311 -0.470 20 H13 HGPAM1 0.390 21 C14 CG2R61 0.040 22 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 O6 O6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 C12 N13 N13 C14 C14 C1 C5 C14 C7 C12 C1 H1 C2 H2 C3 H3 C4 H4 C8 H8 C9 H9 C10 H10 C11 H11 N13 H13 [ FETH ] [ atoms ] H13 HGA3 0.090 0 C1 CG331 -0.210 1 C2 CG322 -0.060 2 F21 FGA1 -0.220 3 H22 HGA6 0.110 4 H23 HGA6 0.110 5 H11 HGA3 0.090 6 H12 HGA3 0.090 7 [ bonds ] C1 H11 C1 H12 C1 H13 C1 C2 C2 F21 C2 H22 C2 H23 [ FETZ ] [ atoms ] C1 CG2R61 -0.115 0 H1 HGR61 0.115 1 C2 CG2R61 -0.115 2 H2 HGR61 0.115 3 C3 CG2R61 -0.115 4 H3 HGR61 0.115 5 C4 CG2R61 -0.115 6 H4 HGR61 0.115 7 C5 CG2R61 0.130 8 S6 SG311 -0.240 9 C7 CG2R61 0.130 10 C8 CG2R61 -0.115 11 H8 HGR61 0.115 12 C9 CG2R61 -0.115 13 H9 HGR61 0.115 14 C10 CG2R61 -0.115 15 H10 HGR61 0.115 16 C11 CG2R61 -0.115 17 H11 HGR61 0.115 18 C12 CG2R61 -0.010 19 N13 NG311 -0.360 20 H13 HGPAM1 0.360 21 C14 CG2R61 -0.010 22 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 S6 S6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 C12 N13 N13 C14 C14 C1 C5 C14 C7 C12 C1 H1 C2 H2 C3 H3 C4 H4 C8 H8 C9 H9 C10 H10 C11 H11 N13 H13 [ FLRN ] [ atoms ] C1 CG2R61 -0.140 0 H1 HGR61 0.140 1 C2 CG2R61 -0.170 2 H2 HGR61 0.170 3 C3 CG2R61 -0.190 4 H3 HGR61 0.190 5 C4 CG2R61 -0.280 6 H4 HGR61 0.280 7 C5 CG2R67 -0.240 8 C6 CG2R67 -0.240 9 C7 CG2R61 -0.280 10 H7 HGR61 0.280 11 C8 CG2R61 -0.190 12 H8 HGR61 0.190 13 C9 CG2R61 -0.170 14 H9 HGR61 0.170 15 C10 CG2R61 -0.140 16 H10 HGR61 0.140 17 C11 CG2RC0 0.240 18 C12 CG3C52 -0.180 19 H21 HGA2 0.090 20 H22 HGA2 0.090 21 C13 CG2RC0 0.240 22 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 C12 C13 C13 C1 C5 C13 C6 C11 C1 H1 C2 H2 C3 H3 C4 H4 C7 H7 C8 H8 C9 H9 C10 H10 C12 H21 C12 H22 [ FLUB ] [ atoms ] C1 CG2R61 -0.100 0 H1 HGR62 0.150 1 C2 CG2R61 -0.115 2 H2 HGR61 0.115 3 C3 CG2R61 -0.115 4 H3 HGR61 0.115 5 C4 CG2R61 -0.115 6 H4 HGR61 0.115 7 C5 CG2R61 -0.100 8 H5 HGR62 0.150 9 C6 CG2R66 0.110 10 F6 FGR1 -0.210 11 [ bonds ] C1 H1 C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 C6 C1 C6 F6 [ FORA ] [ atoms ] C1 CG2O3 0.520 0 O2 OG2D2 -0.760 1 O3 OG2D2 -0.760 2 H4 HGR52 0.000 3 [ bonds ] C1 H4 C1 O2 C1 O3 [ impropers ] C1 O2 O3 H4 [ FORH ] [ atoms ] C CG2O2 0.380 0 H HGR52 0.110 1 O2 OG2D1 -0.400 2 O1 OG311 -0.490 3 HO1 HGP1 0.400 4 [ bonds ] C O1 C H O1 HO1 C O2 [ impropers ] C O2 O1 H [ FORM ] [ atoms ] HA HGR52 0.080 0 C CG2O1 0.420 1 N NG2S2 -0.690 2 HC HGP1 0.350 3 HT HGP1 0.350 4 O OG2D1 -0.510 5 [ bonds ] C HA C N N HC N HT C O [ impropers ] C N O HA [ FRET ] [ atoms ] C1 CG301 0.000 0 C2 CG321 -0.180 1 H21 HGA2 0.090 2 H22 HGA2 0.090 3 C3 CG321 -0.180 4 H31 HGA2 0.090 5 H32 HGA2 0.090 6 C4 CG321 -0.180 7 H41 HGA2 0.090 8 H42 HGA2 0.090 9 C5 CG2DC2 0.000 10 C6 CG2DC2 0.000 11 C7 CG2DC1 -0.150 12 H71 HGA4 0.150 13 C8 CG2DC1 -0.150 14 H81 HGA4 0.150 15 C9 CG2DC2 0.000 16 C10 CG2DC2 -0.150 17 H101 HGA4 0.150 18 C11 CG2DC1 -0.150 19 H111 HGA4 0.150 20 C12 CG2DC1 -0.150 21 H121 HGA4 0.150 22 C13 CG2DC2 0.000 23 C14 CG2DC2 -0.150 24 H141 HGA4 0.150 25 C16 CG331 -0.270 26 H161 HGA3 0.090 27 H162 HGA3 0.090 28 H163 HGA3 0.090 29 C17 CG331 -0.270 30 H171 HGA3 0.090 31 H172 HGA3 0.090 32 H173 HGA3 0.090 33 C18 CG331 -0.270 34 H181 HGA3 0.090 35 H182 HGA3 0.090 36 H183 HGA3 0.090 37 C19 CG331 -0.270 38 H191 HGA3 0.090 39 H192 HGA3 0.090 40 H193 HGA3 0.090 41 C20 CG331 -0.270 42 H201 HGA3 0.090 43 H202 HGA3 0.090 44 H203 HGA3 0.090 45 C15 CG2O1 0.510 46 O29 OG2D1 -0.510 47 N21 NG2S1 -0.470 48 H211 HGP1 0.330 49 C22 CG2R61 0.140 50 C23 CG2R61 -0.115 51 H231 HGR61 0.115 52 C24 CG2R61 -0.115 53 H241 HGR61 0.115 54 C26 CG2R61 -0.115 55 H261 HGR61 0.115 56 C27 CG2R61 -0.115 57 H271 HGR61 0.115 58 C25 CG2R61 0.110 59 O28 OG311 -0.530 60 H281 HGP1 0.420 61 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 C12 C13 C13 C14 C14 C15 C15 N21 N21 C22 C22 C23 C23 C24 C24 C25 C25 C26 C26 C27 C27 C22 C1 C16 C1 C17 C5 C18 C9 C19 C13 C20 C15 O29 C25 O28 O28 H281 N21 H211 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C7 H71 C8 H81 C10 H101 C11 H111 C12 H121 C14 H141 C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173 C18 H181 C18 H182 C18 H183 C19 H191 C19 H192 C19 H193 C20 H201 C20 H202 C20 H203 C23 H231 C24 H241 C26 H261 C27 H271 [ impropers ] C15 C14 N21 O29 [ FTAZ ] [ atoms ] C1 CG2R61 0.340 0 H1 HGR62 0.080 1 N2 NG2R62 -0.490 2 N3 NG2R62 -0.490 3 C4 CG2R61 0.340 4 H4 HGR62 0.080 5 C5 CG2R61 0.070 6 C6 CG2R61 -0.115 7 H6 HGR61 0.115 8 C7 CG2R61 -0.115 9 H7 HGR61 0.115 10 C8 CG2R61 -0.115 11 H8 HGR61 0.115 12 C9 CG2R61 -0.115 13 H9 HGR61 0.115 14 C10 CG2R61 0.070 15 [ bonds ] C1 N2 N2 N3 N3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C5 C10 C1 C10 C1 H1 C4 H4 C6 H6 C7 H7 C8 H8 C9 H9 [ FURA ] [ atoms ] C1 CG2R51 0.100 0 H1 HGR52 0.140 1 C2 CG2R51 -0.250 2 H2 HGR51 0.150 3 C3 CG2R51 -0.250 4 H3 HGR51 0.150 5 C4 CG2R51 0.100 6 H4 HGR52 0.140 7 O5 OG2R50 -0.280 8 [ bonds ] C1 H1 C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 C4 H4 C4 O5 O5 C1 [ GA ] [ atoms ] C3 CG311 0.140 0 O3 OG311 -0.650 1 H3' HGP1 0.420 2 H3 HGA1 0.090 3 C4 CG321 -0.180 4 H4A HGA2 0.090 5 H4B HGA2 0.090 6 C5 CG311 -0.090 7 H5 HGA1 0.090 8 C6 CG321 -0.180 9 H6A HGA2 0.090 10 H6B HGA2 0.090 11 C7 CG311 0.140 12 O7 OG311 -0.650 13 H7' HGP1 0.420 14 H7 HGA1 0.090 15 C8 CG311 -0.090 16 H8 HGA1 0.090 17 C14 CG3RC1 -0.090 18 H14 HGA1 0.090 19 C15 CG3C52 -0.180 20 H15A HGA2 0.090 21 H15B HGA2 0.090 22 C16 CG3C52 -0.180 23 H16A HGA2 0.090 24 H16B HGA2 0.090 25 C17 CG3C51 -0.090 26 H17 HGA1 0.090 27 C13 CG3RC1 0.000 28 C18 CG331 -0.270 29 H18A HGA3 0.090 30 H18B HGA3 0.090 31 H18C HGA3 0.090 32 C12 CG321 -0.180 33 H12A HGA2 0.090 34 H12B HGA2 0.090 35 C11 CG321 -0.180 36 H11A HGA2 0.090 37 H11B HGA2 0.090 38 C9 CG311 -0.090 39 H9 HGA1 0.090 40 C10 CG301 0.000 41 C19 CG331 -0.270 42 H19A HGA3 0.090 43 H19B HGA3 0.090 44 H19C HGA3 0.090 45 C1 CG321 -0.180 46 H1A HGA2 0.090 47 H1B HGA2 0.090 48 C2 CG321 -0.180 49 H2A HGA2 0.090 50 H2B HGA2 0.090 51 C20 CG311 -0.090 52 H20 HGA1 0.090 53 C21 CG331 -0.270 54 H21A HGA3 0.090 55 H21B HGA3 0.090 56 H21C HGA3 0.090 57 C22 CG321 -0.180 58 H22A HGA2 0.090 59 H22B HGA2 0.090 60 C23 CG321 -0.180 61 H23A HGA2 0.090 62 H23B HGA2 0.090 63 C24 CG2O1 0.510 64 O24 OG2D1 -0.510 65 N NG2S1 -0.470 66 HN HGP1 0.470 67 CC1 CG311 -0.190 68 HC1 HGA1 0.090 69 CA CG2O3 0.620 70 OA1 OG2D2 -0.760 71 OA2 OG2D2 -0.760 72 CC2 CG321 -0.180 73 HC2A HGA2 0.090 74 HC2B HGA2 0.090 75 CC3 CG321 -0.280 76 HC3A HGA2 0.090 77 HC3B HGA2 0.090 78 CG CG2O3 0.620 79 OG1 OG2D2 -0.760 80 OG2 OG2D2 -0.760 81 [ bonds ] C3 O3 C3 H3 O3 H3' C3 C4 C4 H4A C4 H4B C4 C5 C5 H5 C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C C10 C1 C1 H1A C1 H1B C1 C2 C2 H2A C2 H2B C2 C3 C5 C6 C6 H6A C6 H6B C6 C7 C7 H7 C7 O7 O7 H7' C7 C8 C8 H8 C8 C9 C9 H9 C9 C10 C8 C14 C14 H14 C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C C13 C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 C9 C14 C15 C15 H15A C15 H15B C15 C16 C16 H16A C16 H16B C16 C17 C17 H17 C17 C13 C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C C20 C22 C22 H22A C22 H22B C22 C23 C23 H23A C23 H23B C23 C24 C24 O24 C24 N N HN N CC1 CC1 HC1 CC1 CA CA OA1 CA OA2 CC1 CC2 CC2 HC2A CC2 HC2B CC2 CC3 CC3 HC3A CC3 HC3B CC3 CG CG OG1 CG OG2 [ impropers ] C24 C23 N O24 CA OA2 OA1 CC1 CG OG2 OG1 CC3 [ GABD ] [ atoms ] C3 CG311 0.140 0 O3 OG311 -0.650 1 HO3 HGP1 0.420 2 H3 HGA1 0.090 3 C4 CG321 -0.180 4 H4A HGA2 0.090 5 H4B HGA2 0.090 6 C5 CG311 -0.090 7 H5 HGA1 0.090 8 C6 CG321 -0.180 9 H6A HGA2 0.090 10 H6B HGA2 0.090 11 C7 CG311 0.140 12 O7 OG311 -0.650 13 HO7 HGP1 0.420 14 H7 HGA1 0.090 15 C8 CG311 -0.090 16 H8 HGA1 0.090 17 C14 CG3RC1 -0.090 18 H14 HGA1 0.090 19 C15 CG3C52 -0.180 20 H15A HGA2 0.090 21 H15B HGA2 0.090 22 C16 CG3C52 -0.180 23 H16A HGA2 0.090 24 H16B HGA2 0.090 25 C17 CG3C51 -0.090 26 H17 HGA1 0.090 27 C13 CG3RC1 0.000 28 C18 CG331 -0.270 29 H18A HGA3 0.090 30 H18B HGA3 0.090 31 H18C HGA3 0.090 32 C12 CG321 -0.180 33 H12A HGA2 0.090 34 H12B HGA2 0.090 35 C11 CG321 -0.180 36 H11A HGA2 0.090 37 H11B HGA2 0.090 38 C9 CG311 -0.090 39 H9 HGA1 0.090 40 C10 CG301 0.000 41 C19 CG331 -0.270 42 H19A HGA3 0.090 43 H19B HGA3 0.090 44 H19C HGA3 0.090 45 C1 CG321 -0.180 46 H1A HGA2 0.090 47 H1B HGA2 0.090 48 C2 CG321 -0.180 49 H2A HGA2 0.090 50 H2B HGA2 0.090 51 C20 CG311 -0.090 52 H20 HGA1 0.090 53 C21 CG331 -0.270 54 H21A HGA3 0.090 55 H21B HGA3 0.090 56 H21C HGA3 0.090 57 C22 CG321 -0.180 58 H22A HGA2 0.090 59 H22B HGA2 0.090 60 C23 CG321 -0.180 61 H23A HGA2 0.090 62 H23B HGA2 0.090 63 C24 CG2O1 0.510 64 O24 OG2D1 -0.510 65 N NG2S1 -0.470 66 HN HGP1 0.470 67 CC1 CG311 -0.190 68 HC1 HGA1 0.090 69 CA CG2O3 0.620 70 OA1 OG2D2 -0.760 71 OA2 OG2D2 -0.760 72 CC2 CG321 -0.180 73 HC2A HGA2 0.090 74 HC2B HGA2 0.090 75 CC3 CG321 -0.180 76 HC3A HGA2 0.090 77 HC3B HGA2 0.090 78 CG CG2O1 0.520 79 OG OG2D1 -0.520 80 NG NG2S1 -0.470 81 HG HGP1 0.330 82 CZ CG2R61 0.140 83 CD1 CG2R61 -0.115 84 HD1 HGR61 0.115 85 CE1 CG2R61 -0.115 86 HE1 HGR61 0.115 87 CP CG2R61 -0.115 88 HP HGR61 0.115 89 CE2 CG2R61 -0.115 90 HE2 HGR61 0.115 91 CD2 CG2R61 -0.115 92 HD2 HGR61 0.115 93 [ bonds ] C3 O3 C3 H3 O3 HO3 C3 C4 C4 H4A C4 H4B C4 C5 C5 H5 C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C C10 C1 C1 H1A C1 H1B C1 C2 C2 H2A C2 H2B C2 C3 C5 C6 C6 H6A C6 H6B C6 C7 C7 H7 C7 O7 O7 HO7 C7 C8 C8 H8 C8 C9 C9 H9 C9 C10 C8 C14 C14 H14 C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C C13 C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 C9 C14 C15 C15 H15A C15 H15B C15 C16 C16 H16A C16 H16B C16 C17 C17 H17 C17 C13 C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C C20 C22 C22 H22A C22 H22B C22 C23 C23 H23A C23 H23B C23 C24 C24 O24 C24 N N HN N CC1 CC1 HC1 CC1 CC2 CC1 CA CA OA1 CA OA2 CC2 HC2A CC2 HC2B CC2 CC3 CC3 HC3A CC3 HC3B CC3 CG CG OG CG NG NG HG NG CZ CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ [ impropers ] C24 C23 N O24 CA OA2 OA1 CC1 CG CC3 NG OG [ GLN ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2 -0.180 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 CG CT2 -0.180 7 HG1 HA2 0.090 8 HG2 HA2 0.090 9 CD CC 0.550 10 OE1 O -0.550 11 NE2 NH2 -0.620 12 HE21 H 0.320 13 HE22 H 0.300 14 C C 0.510 15 O O -0.510 16 [ bonds ] CB CA CG CB CD CG NE2 CD N HN N CA C CA C +N CA HA CB HB1 CB HB2 CG HG1 CG HG2 NE2 HE21 NE2 HE22 O C CD OE1 [ impropers ] N -C CA HN C CA +N O CD NE2 CG OE1 CD CG NE2 OE1 NE2 CD HE21 HE22 NE2 CD HE22 HE21 [ cmap ] -C N CA C +N [ GLUP ] ; protonated GLU [ atoms ] N NH1 -0.47 0 HN H 0.31 1 CA CT1 0.07 2 HA HB1 0.09 3 CB CT2 -0.18 4 HB1 HA2 0.09 5 HB2 HA2 0.09 6 CG CT2 -0.21 7 HG1 HA2 0.09 8 HG2 HA2 0.09 9 CD CD 0.75 10 OE1 OB -0.55 11 OE2 OH1 -0.61 12 HE2 H 0.44 13 C C 0.51 14 O O -0.51 15 [ bonds ] CB CA CG CB CD CG OE2 CD OE2 HE2 N HN N CA C CA C +N CA HA CB HB1 CB HB2 CG HG1 CG HG2 O C CD OE1 [ impropers ] N -C CA HN C CA +N O CD CG OE2 OE1 [ cmap ] -C N CA C +N [ GLU ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2A -0.180 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 CG CT2 -0.280 7 HG1 HA2 0.090 8 HG2 HA2 0.090 9 CD CC 0.620 10 OE1 OC -0.760 11 OE2 OC -0.760 12 C C 0.510 13 O O -0.510 14 [ bonds ] CB CA CG CB CD CG OE2 CD N HN N CA C CA C +N CA HA CB HB1 CB HB2 CG HG1 CG HG2 O C CD OE1 [ impropers ] N -C CA HN C CA +N O CD CG OE2 OE1 [ cmap ] -C N CA C +N [ GLY ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT2 -0.020 2 HA1 HB2 0.090 3 HA2 HB2 0.090 4 C C 0.510 5 O O -0.510 6 [ bonds ] N HN N CA C CA C +N CA HA1 CA HA2 O C [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ GLYC ] [ atoms ] C3 CG331 -0.270 0 H31 HGA3 0.090 1 H32 HGA3 0.090 2 H33 HGA3 0.090 3 C1 CG321 0.080 4 H11 HGA2 0.090 5 H12 HGA2 0.090 6 O4 OG302 -0.490 7 C5 CG2O2 0.900 8 O6 OG2D1 -0.630 9 C7 CG331 -0.310 10 H71 HGA3 0.090 11 H72 HGA3 0.090 12 H73 HGA3 0.090 13 C2 CG311 0.170 14 H21 HGA1 0.090 15 O8 OG302 -0.490 16 C9 CG2O2 0.900 17 O10 OG2D1 -0.630 18 C11 CG331 -0.310 19 H111 HGA3 0.090 20 H112 HGA3 0.090 21 H113 HGA3 0.090 22 [ bonds ] C1 C2 C2 C3 C1 O4 O4 C5 C5 C7 C5 O6 C2 O8 O8 C9 C9 C11 C9 O10 C1 H11 C1 H12 C2 H21 C3 H31 C3 H32 C3 H33 C7 H71 C7 H72 C7 H73 C11 H111 C11 H112 C11 H113 [ impropers ] C5 C7 O6 O4 C9 C11 O10 O8 [ GLYN ] [ atoms ] N NG321 -0.960 0 HT1 HGPAM2 0.340 1 HT2 HGPAM2 0.340 2 CA CG321 0.180 3 HA1 HGA2 0.050 4 HA2 HGA2 0.050 5 C CG2O2 0.750 6 OT1 OG2D1 -0.550 7 OT2 OG311 -0.630 8 HO2 HGP1 0.430 9 [ bonds ] N CA CA C C OT2 OT2 HO2 N HT1 N HT2 CA HA1 CA HA2 OT1 C [ impropers ] C CA OT1 OT2 [ GPC ] [ atoms ] N NG3P0 -0.600 0 C1 CG324 -0.100 1 C2 CG334 -0.350 2 C3 CG334 -0.350 3 C4 CG334 -0.350 4 H11 HGP5 0.250 5 H12 HGP5 0.250 6 H21 HGP5 0.250 7 H22 HGP5 0.250 8 H23 HGP5 0.250 9 H31 HGP5 0.250 10 H32 HGP5 0.250 11 H33 HGP5 0.250 12 H41 HGP5 0.250 13 H42 HGP5 0.250 14 H43 HGP5 0.250 15 C5 CG321 -0.080 16 H51 HGA2 0.090 17 H52 HGA2 0.090 18 P PG1 1.500 19 O3 OG2P1 -0.780 20 O4 OG2P1 -0.780 21 O1 OG303 -0.570 22 O2 OG303 -0.570 23 CG1 CG321 -0.080 24 HG11 HGA2 0.090 25 HG12 HGA2 0.090 26 CG2 CG311 0.140 27 HG21 HGA1 0.090 28 OG2 OG311 -0.650 29 HO2 HGP1 0.420 30 CG3 CG321 0.050 31 HG31 HGA2 0.090 32 HG32 HGA2 0.090 33 OG3 OG311 -0.650 34 HO3 HGP1 0.420 35 [ bonds ] CG1 O2 CG1 HG11 CG1 HG12 CG2 CG1 CG2 HG21 CG2 OG2 OG2 HO2 CG3 CG2 CG3 HG31 CG3 HG32 CG3 OG3 OG3 HO3 N C1 N C2 N C3 N C4 C1 H11 C1 H12 C1 C5 C2 H21 C2 H22 C2 H23 C3 H31 C3 H32 C3 H33 C4 H41 C4 H42 C4 H43 C5 H51 C5 H52 P O1 P O2 P O3 P O4 O1 C5 [ GUA ] [ atoms ] P P 1.500 0 O1P ON3 -0.780 1 O2P ON3 -0.780 2 O5' ON2 -0.570 3 C5' CN8B -0.080 4 H5' HN8 0.090 5 H5'' HN8 0.090 6 C4' CN7 0.160 7 H4' HN7 0.090 8 O4' ON6B -0.500 9 C1' CN7B 0.160 10 H1' HN7 0.090 11 N9 NN2B -0.020 12 C4 CN5 0.260 13 N2 NN1 -0.680 14 H21 HN1 0.320 15 H22 HN1 0.350 16 N3 NN3G -0.740 17 C2 CN2 0.750 18 N1 NN2G -0.340 19 H1 HN2 0.260 20 C6 CN1 0.540 21 O6 ON1 -0.510 22 C5 CN5G 0.000 23 N7 NN4 -0.600 24 C8 CN4 0.250 25 H8 HN3 0.160 26 C2' CN7B 0.140 27 H2'' HN7 0.090 28 O2' ON5 -0.660 29 H2' HN5 0.430 30 C3' CN7 0.010 31 H3' HN7 0.090 32 O3' ON2 -0.570 33 [ bonds ] P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 C2 N2 C2 N1 N2 H21 N2 H22 N1 H1 N1 C6 C6 C5 C5 N7 C2' C3' C3' O3' O3' +P C2' O2' O2' H2' C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C8 H8 C2 N3 C4 C5 N7 C8 C6 O6 [ impropers ] C2 N3 N1 N2 C6 N1 C5 O6 N2 H21 C2 H22 [ GUAN ] [ atoms ] C CG2N1 0.640 0 N1 NG2P1 -0.800 1 H11 HGP2 0.460 2 H12 HGP2 0.460 3 N2 NG2P1 -0.800 4 H21 HGP2 0.460 5 H22 HGP2 0.460 6 N3 NG2P1 -0.800 7 H31 HGP2 0.460 8 H32 HGP2 0.460 9 [ bonds ] C N2 C N3 N1 H11 N1 H12 N2 H21 N2 H22 N3 H31 N3 H32 C N1 [ impropers ] C N2 N1 N3 [ HDZ1 ] [ atoms ] C1 CG331 -0.270 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 C2 CG2O1 0.580 4 O2 OG2D1 -0.490 5 N3 NG2S1 -0.340 6 H3 HGP1 0.310 7 N4 NG2D1 -0.310 8 C5 CG2D1 -0.240 9 H5 HGA4 0.240 10 C6 CG331 -0.020 11 H61 HGA3 0.090 12 H62 HGA3 0.090 13 H63 HGA3 0.090 14 [ bonds ] C1 H11 C1 H12 C1 H13 C1 C2 C2 O2 C2 N3 N3 H3 N3 N4 C5 H5 C5 C6 C6 H61 C6 H62 C6 H63 N4 C5 [ impropers ] C2 C1 N3 O2 C5 C6 N4 H5 [ HDZ1B ] [ atoms ] C1 CG331 -0.270 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 C2 CG2O1 0.580 4 O2 OG2D1 -0.490 5 N3 NG2S1 -0.340 6 H3 HGP1 0.310 7 N4 NG2D1 -0.310 8 C5 CG2DC1 -0.240 9 H5 HGA4 0.240 10 C6G CG2R61 0.250 11 C6D1 CG2R61 -0.115 12 H6D1 HGR61 0.115 13 C6D2 CG2R61 -0.115 14 H6D2 HGR61 0.115 15 C6E1 CG2R61 -0.115 16 H6E1 HGR61 0.115 17 C6E2 CG2R61 -0.115 18 H6E2 HGR61 0.115 19 C6Z CG2R61 -0.115 20 H6Z HGR61 0.115 21 [ bonds ] C1 H11 C1 H12 C1 H13 C1 C2 C2 O2 C2 N3 N3 H3 N3 N4 C5 H5 N4 C5 C5 C6G C6D2 C6G C6E1 C6D1 C6Z C6E2 C6D1 H6D1 C6D2 H6D2 C6E1 H6E1 C6E2 H6E2 C6Z H6Z C6D1 C6G C6E2 C6D2 C6Z C6E1 [ impropers ] C2 C1 N3 O2 C5 C6G N4 H5 [ HDZ2 ] [ atoms ] HG HGR51 0.140 0 CG CG2R51 -0.170 1 CD2 CG2RC0 0.110 2 CD1 CG2R51 -0.150 3 HD1 HGR52 0.220 4 NE1 NG2R51 -0.510 5 HE1 HGP1 0.370 6 CE2 CG2RC0 0.240 7 CE3 CG2R61 -0.250 8 HE3 HGR61 0.170 9 CZ2 CG2R61 -0.110 10 CZ3 CG2R61 -0.200 11 HZ3 HGR61 0.140 12 CH2 CG2R61 -0.140 13 HH2 HGR61 0.140 14 C2 CG2O1 0.580 15 O2 OG2D1 -0.490 16 N3 NG2S1 -0.340 17 H3 HGP1 0.310 18 N4 NG2D1 -0.310 19 C5 CG2DC1 -0.240 20 H5 HGA4 0.240 21 CPG CG2R61 0.250 22 CPD1 CG2R61 -0.115 23 HPD1 HGR61 0.115 24 CPD2 CG2R61 -0.115 25 HPD2 HGR61 0.115 26 CPE1 CG2R61 -0.115 27 HPE1 HGR61 0.115 28 CPE2 CG2R61 -0.115 29 HPE2 HGR61 0.115 30 CPZ CG2R61 0.110 31 OPH OG311 -0.530 32 HPH HGP1 0.420 33 [ bonds ] CG HG CD2 CG NE1 CD1 CZ2 CE2 CZ3 CH2 CD2 CE3 NE1 CE2 CD1 HD1 NE1 HE1 CE3 HE3 CZ3 HZ3 CH2 HH2 CD1 CG CE2 CD2 CH2 CZ2 CZ3 CE3 CZ2 C2 C2 O2 C2 N3 N3 H3 N3 N4 C5 H5 N4 C5 C5 CPG CPD2 CPG CPE1 CPD1 CPZ CPE2 CPD1 HPD1 CPD2 HPD2 CPE1 HPE1 CPE2 HPE2 CPZ OPH OPH HPH CPD1 CPG CPE2 CPD2 CPZ CPE1 [ impropers ] C2 CZ2 N3 O2 C5 CPG N4 H5 [ HDZN ] [ atoms ] N1 NG3N1 -0.780 0 H11 HGP1 0.390 1 H12 HGP1 0.390 2 N2 NG3N1 -0.780 3 H21 HGP1 0.390 4 H22 HGP1 0.390 5 [ bonds ] N1 H11 N1 H12 N1 N2 N2 H21 N2 H22 [ HEME ] [ atoms ] FE FE 0.240 0 NA NPH -0.180 1 NB NPH -0.180 2 NC NPH -0.180 3 ND NPH -0.180 4 C1A CPA 0.120 5 C2A CPB -0.060 6 C3A CPB -0.060 7 C4A CPA 0.120 8 C1B CPA 0.120 9 C2B CPB -0.060 10 C3B CPB -0.060 11 C4B CPA 0.120 12 C1C CPA 0.120 13 C2C CPB -0.060 14 C3C CPB -0.060 15 C4C CPA 0.120 16 C1D CPA 0.120 17 C2D CPB -0.060 18 C3D CPB -0.060 19 C4D CPA 0.120 20 CHA CPM -0.100 21 HA HA 0.100 22 CHB CPM -0.100 23 HB HA 0.100 24 CHC CPM -0.100 25 HC HA 0.100 26 CHD CPM -0.100 27 HD HA 0.100 28 CMA CT3 -0.270 29 HMA1 HA3 0.090 30 HMA2 HA3 0.090 31 HMA3 HA3 0.090 32 CAA CT2 -0.180 33 HAA1 HA2 0.090 34 HAA2 HA2 0.090 35 CBA CT2 -0.280 36 HBA1 HA2 0.090 37 HBA2 HA2 0.090 38 CGA CC 0.620 39 O1A OC -0.760 40 O2A OC -0.760 41 CMB CT3 -0.270 42 HMB1 HA3 0.090 43 HMB2 HA3 0.090 44 HMB3 HA3 0.090 45 CAB CE1 -0.150 46 HAB HE1 0.150 47 CBB CE2 -0.420 48 HBB1 HE2 0.210 49 HBB2 HE2 0.210 50 CMC CT3 -0.270 51 HMC1 HA3 0.090 52 HMC2 HA3 0.090 53 HMC3 HA3 0.090 54 CAC CE1 -0.150 55 HAC HE1 0.150 56 CBC CE2 -0.420 57 HBC1 HE2 0.210 58 HBC2 HE2 0.210 59 CMD CT3 -0.270 60 HMD1 HA3 0.090 61 HMD2 HA3 0.090 62 HMD3 HA3 0.090 63 CAD CT2 -0.180 64 HAD1 HA2 0.090 65 HAD2 HA2 0.090 66 CBD CT2 -0.280 67 HBD1 HA2 0.090 68 HBD2 HA2 0.090 69 CGD CC 0.620 70 O1D OC -0.760 71 O2D OC -0.760 72 [ bonds ] FE NA FE NB FE NC FE ND NA C1A C1A C2A C2A C3A C3A C4A NA C4A C2A CAA CAA CBA CBA CGA CGA O1A CGA O2A C3A CMA CHB C4A CHB C1B NB C1B C1B C2B C2B C3B C3B C4B NB C4B C2B CMB C3B CAB CAB CBB CHC C4B CHC C1C NC C1C C1C C2C C2C C3C C3C C4C NC C4C C2C CMC C3C CAC CAC CBC CHD C4C CHD C1D ND C1D C1D C2D C2D C3D C3D C4D ND C4D C2D CMD C3D CAD CAD CBD CBD CGD CGD O1D CGD O2D CHA C4D CHA C1A CHA HA CHB HB CHC HC CHD HD CAA HAA1 CAA HAA2 CBA HBA1 CBA HBA2 CMA HMA1 CMA HMA2 CMA HMA3 CMB HMB1 CMB HMB2 CMB HMB3 CAB HAB CBB HBB1 CBB HBB2 CMC HMC1 CMC HMC2 CMC HMC3 CAC HAC CBC HBC1 CBC HBC2 CMD HMD1 CMD HMD2 CMD HMD3 CAD HAD1 CAD HAD2 CBD HBD1 CBD HBD2 [ impropers ] C2A C1A C3A CAA C3A C2A C4A CMA C2B C1B C3B CMB C3B C2B C4B CAB C2C C1C C3C CMC C3C C2C C4C CAC C2D C1D C3D CMD C3D C2D C4D CAD CGA CBA O2A O1A CGD CBD O2D O1D C4A NA C1A C2A C1A NA C4A C3A C4B NB C1B C2B C1B NB C4B C3B C4C NC C1C C2C C1C NC C4C C3C C4D ND C1D C2D C1D ND C4D C3D NA C1A C2A C3A NA C4A C3A C2A NB C1B C2B C3B NB C4B C3B C2B NC C1C C2C C3C NC C4C C3C C2C ND C1D C2D C3D ND C4D C3D C2D NA C1A CHA C4D NA C4A CHB C1B NB C1B CHB C4A NB C4B CHC C1C NC C1C CHC C4B NC C4C CHD C1D ND C1D CHD C4C ND C4D CHA C1A CHA C1A C4D HA CHB C1B C4A HB CHC C1C C4B HC CHD C1D C4C HD C1A C2A CHA NA C4A C3A CHB NA C1B C2B CHB NB C4B C3B CHC NB C1C C2C CHC NC C4C C3C CHD NC C1D C2D CHD ND C4D C3D CHA ND NA C1A C4A FE NB C1B C4B FE NC C1C C4C FE ND C1D C4D FE [ HEPT ] [ atoms ] C1 CC33A -0.270 0 H11 HCA3A 0.090 1 H12 HCA3A 0.090 2 H13 HCA3A 0.090 3 C2 CC32A -0.180 4 H21 HCA2A 0.090 5 H22 HCA2A 0.090 6 C3 CC32A -0.180 7 H31 HCA2A 0.090 8 H32 HCA2A 0.090 9 C4 CC32A -0.180 10 H41 HCA2A 0.090 11 H42 HCA2A 0.090 12 C5 CC32A -0.180 13 H51 HCA2A 0.090 14 H52 HCA2A 0.090 15 C6 CC32A -0.180 16 H61 HCA2A 0.090 17 H62 HCA2A 0.090 18 C7 CC33A -0.270 19 H71 HCA3A 0.090 20 H72 HCA3A 0.090 21 H73 HCA3A 0.090 22 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C5 H51 C5 H52 C6 H61 C6 H62 C7 H71 C7 H72 C7 H73 [ HEX3 ] [ atoms ] C1 CG2DC3 -0.420 0 H11 HGA5 0.210 1 H12 HGA5 0.210 2 C2 CG2DC2 -0.150 3 H21 HGA4 0.150 4 C3 CG2DC1 -0.150 5 H31 HGA4 0.150 6 C4 CG2DC1 -0.150 7 H41 HGA4 0.150 8 C5 CG2DC2 -0.150 9 H51 HGA4 0.150 10 C6 CG2DC3 -0.420 11 H61 HGA5 0.210 12 H62 HGA5 0.210 13 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C1 H11 C1 H12 C2 H21 C3 H31 C4 H41 C5 H51 C6 H61 C6 H62 [ HEXA ] [ atoms ] C1 CC33A -0.270 0 H11 HCA3A 0.090 1 H12 HCA3A 0.090 2 H13 HCA3A 0.090 3 C2 CC32A -0.180 4 H21 HCA2A 0.090 5 H22 HCA2A 0.090 6 C3 CC32A -0.180 7 H31 HCA2A 0.090 8 H32 HCA2A 0.090 9 C4 CC32A -0.180 10 H41 HCA2A 0.090 11 H42 HCA2A 0.090 12 C5 CC32A -0.180 13 H51 HCA2A 0.090 14 H52 HCA2A 0.090 15 C6 CC33A -0.270 16 H61 HCA3A 0.090 17 H62 HCA3A 0.090 18 H63 HCA3A 0.090 19 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C5 H51 C5 H52 C6 H61 C6 H62 C6 H63 [ HEXD ] [ atoms ] H11 HGA2 0.090 0 H12 HGA2 0.090 1 HO1 HGP1 0.420 2 C1 CG321 0.050 3 O1 OG311 -0.650 4 H21 HGA2 0.090 5 H22 HGA2 0.090 6 C2 CG321 -0.180 7 H31 HGA2 0.090 8 H32 HGA2 0.090 9 C3 CG321 -0.180 10 H41 HGA2 0.090 11 H42 HGA2 0.090 12 C4 CG321 -0.180 13 H51 HGA2 0.090 14 H52 HGA2 0.090 15 C5 CG321 -0.180 16 H61 HGA2 0.090 17 H62 HGA2 0.090 18 HO6 HGP1 0.420 19 C6 CG321 0.050 20 O6 OG311 -0.650 21 [ bonds ] H11 C1 H12 C1 O1 C1 C1 C2 H21 C2 H22 C2 C2 C3 O1 HO1 H31 C3 H32 C3 C3 C4 H41 C4 H42 C4 C4 C5 H51 C5 H52 C5 C5 C6 H61 C6 H62 C6 C6 O6 O6 HO6 [ HSD ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2 -0.090 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 ND1 NR1 -0.360 7 HD1 H 0.320 8 CG CPH1 -0.050 9 CE1 CPH2 0.250 10 HE1 HR1 0.130 11 NE2 NR2 -0.700 12 CD2 CPH1 0.220 13 HD2 HR3 0.100 14 C C 0.510 15 O O -0.510 16 [ bonds ] CB CA CG CB ND1 CG CE1 ND1 NE2 CD2 N HN N CA C CA C +N CA HA CB HB1 CB HB2 ND1 HD1 CD2 HD2 CE1 HE1 O C CG CD2 CE1 NE2 [ impropers ] ND1 CG CE1 HD1 CD2 CG NE2 HD2 CE1 ND1 NE2 HE1 ND1 CE1 CG HD1 CD2 NE2 CG HD2 CE1 NE2 ND1 HE1 N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ HSE ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2 -0.080 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 ND1 NR2 -0.700 7 CG CPH1 0.220 8 CE1 CPH2 0.250 9 HE1 HR1 0.130 10 NE2 NR1 -0.360 11 HE2 H 0.320 12 CD2 CPH1 -0.050 13 HD2 HR3 0.090 14 C C 0.510 15 O O -0.510 16 [ bonds ] CB CA CG CB ND1 CG NE2 CD2 N HN N CA C CA C +N NE2 CE1 CA HA CB HB1 CB HB2 NE2 HE2 CD2 HD2 CE1 HE1 O C CD2 CG CE1 ND1 [ impropers ] NE2 CD2 CE1 HE2 CD2 CG NE2 HD2 CE1 ND1 NE2 HE1 NE2 CE1 CD2 HE2 CD2 NE2 CG HD2 CE1 NE2 ND1 HE1 N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ HSP ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2A -0.050 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 CD2 CPH1 0.190 7 HD2 HR1 0.130 8 CG CPH1 0.190 9 NE2 NR3 -0.510 10 HE2 H 0.440 11 ND1 NR3 -0.510 12 HD1 H 0.440 13 CE1 CPH2 0.320 14 HE1 HR2 0.180 15 C C 0.510 16 O O -0.510 17 [ bonds ] CB CA CG CB ND1 CG CE1 ND1 NE2 CD2 N HN N CA C CA C +N CA HA CB HB1 CB HB2 ND1 HD1 NE2 HE2 CD2 HD2 CE1 HE1 O C CD2 CG NE2 CE1 [ impropers ] ND1 CG CE1 HD1 ND1 CE1 CG HD1 NE2 CD2 CE1 HE2 NE2 CE1 CD2 HE2 N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ HXE2 ] [ atoms ] C1 CG331 -0.270 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 C2 CG2D1 -0.150 4 H21 HGA4 0.150 5 C3 CG2D1 -0.150 6 H31 HGA4 0.150 7 C4 CG321 -0.180 8 H41 HGA2 0.090 9 H42 HGA2 0.090 10 C5 CG321 -0.180 11 H51 HGA2 0.090 12 H52 HGA2 0.090 13 C6 CG331 -0.270 14 H61 HGA3 0.090 15 H62 HGA3 0.090 16 H63 HGA3 0.090 17 [ bonds ] C1 H11 C1 H12 C1 H13 C1 C2 C2 H21 C3 H31 C3 C4 C4 H41 C4 H42 C4 C5 C5 H51 C5 H52 C5 C6 C6 H61 C6 H62 C6 H63 C2 C3 [ IBUT ] [ atoms ] CT CC31A -0.090 0 HT HCA1A 0.090 1 C1 CC33A -0.270 2 H11 HCA3A 0.090 3 H12 HCA3A 0.090 4 H13 HCA3A 0.090 5 C2 CC33A -0.270 6 H21 HCA3A 0.090 7 H22 HCA3A 0.090 8 H23 HCA3A 0.090 9 C3 CC33A -0.270 10 H31 HCA3A 0.090 11 H32 HCA3A 0.090 12 H33 HCA3A 0.090 13 [ bonds ] ct c1 ct c2 ct c3 ct ht c1 h11 c1 h12 c1 h13 c2 h21 c2 h22 c2 h23 c3 h31 c3 h32 c3 h33 [ ILE ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT1 -0.090 4 HB HA1 0.090 5 CG2 CT3 -0.270 6 HG21 HA3 0.090 7 HG22 HA3 0.090 8 HG23 HA3 0.090 9 CG1 CT2 -0.180 10 HG11 HA2 0.090 11 HG12 HA2 0.090 12 CD CT3 -0.270 13 HD1 HA3 0.090 14 HD2 HA3 0.090 15 HD3 HA3 0.090 16 C C 0.510 17 O O -0.510 18 [ bonds ] CB CA CG1 CB CG2 CB CD CG1 N HN N CA C CA C +N CA HA CB HB CG1 HG11 CG1 HG12 CG2 HG21 CG2 HG22 CG2 HG23 CD HD1 CD HD2 CD HD3 O C [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ IMDP ] [ atoms ] N1 NG3C51 -0.890 0 H1 HGP1 0.500 1 C2 CG3C54 0.160 2 H21 HGA2 0.280 3 H22 HGA2 0.280 4 N3 NG3P2 -0.890 5 H31 HGP2 0.540 6 H32 HGP2 0.540 7 C4 CG3C54 -0.220 8 H41 HGA2 0.280 9 H42 HGA2 0.280 10 C5 CG3C52 -0.040 11 H51 HGA2 0.090 12 H52 HGA2 0.090 13 [ bonds ] N1 H1 C2 H21 C2 H22 N3 H31 N3 H32 C4 H41 C4 H42 C5 H51 C5 H52 N1 C2 C2 N3 C4 C5 C5 N1 N3 C4 [ IMIA ] [ atoms ] CG CG2R51 -0.050 0 HG HGR52 0.090 1 CD2 CG2R51 0.220 2 HD2 HGR52 0.100 3 ND1 NG2R51 -0.360 4 HD1 HGP1 0.320 5 CE1 CG2R53 0.250 6 HE1 HGR52 0.130 7 NE2 NG2R50 -0.700 8 [ bonds ] NE2 CD2 ND1 CG CE1 ND1 CG HG ND1 HD1 CD2 HD2 CE1 HE1 NE2 CE1 CD2 CG [ IMIM ] [ atoms ] CG CG2R51 0.190 0 HG HGR52 0.130 1 CD2 CG2R51 0.190 2 HD2 HGR52 0.130 3 ND1 NG2R52 -0.510 4 HD1 HGP2 0.440 5 NE2 NG2R52 -0.510 6 HE2 HGP2 0.440 7 CE1 CG2R53 0.320 8 HE1 HGR53 0.180 9 [ bonds ] NE2 CD2 ND1 CG CE1 ND1 CG HG ND1 HD1 CD2 HD2 CE1 HE1 NE2 HE2 NE2 CE1 CD2 CG [ INDA ] [ atoms ] N1 NG2R51 -0.050 0 H1 HGP1 0.280 1 N2 NG2R50 -0.600 2 C3 CG2R52 0.280 3 H3 HGR52 0.090 4 C4 CG2RC0 -0.110 5 C5 CG2R61 -0.430 6 H5 HGR61 0.300 7 C6 CG2R61 -0.380 8 H6 HGR61 0.280 9 C7 CG2R61 -0.260 10 H7 HGR61 0.240 11 C8 CG2R61 -0.200 12 H8 HGR61 0.150 13 C9 CG2RC0 0.410 14 [ bonds ] C3 H3 C4 C3 N1 N2 C8 C9 C6 C7 C4 C5 N1 C9 N1 H1 C5 H5 C6 H6 C7 H7 C8 H8 N2 C3 C9 C4 C7 C8 C6 C5 [ INDE ] [ atoms ] C1 CG3C52 0.020 0 H11 HGA2 0.090 1 H12 HGA2 0.090 2 C2 CG2R51 -0.300 3 H2 HGR51 0.220 4 C3 CG2R51 -0.430 5 H3 HGR51 0.260 6 C4 CG2RC0 0.240 7 C5 CG2R61 -0.330 8 H5 HGR61 0.220 9 C6 CG2R61 -0.190 10 H6 HGR61 0.200 11 C7 CG2R61 -0.220 12 H7 HGR61 0.210 13 C8 CG2R61 -0.360 14 H8 HGR61 0.220 15 C9 CG2RC0 0.060 16 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C4 C9 C9 C1 C1 H11 C1 H12 C2 H2 C3 H3 C5 H5 C6 H6 C7 H7 C8 H8 [ INDI ] [ atoms ] N1 NG3C51 -0.680 0 H1 HGP1 0.330 1 C2 CG3C52 0.000 2 H21 HGA2 0.090 3 H22 HGA2 0.090 4 C3 CG3C52 -0.120 5 H31 HGA2 0.090 6 H32 HGA2 0.090 7 C4 CG2RC0 0.110 8 C5 CG2R61 -0.400 9 H5 HGR61 0.240 10 C6 CG2R61 -0.270 11 H6 HGR61 0.220 12 C7 CG2R61 -0.200 13 H7 HGR61 0.200 14 C8 CG2R61 -0.290 15 H8 HGR61 0.210 16 C9 CG2RC0 0.290 17 [ bonds ] N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 N1 C4 C9 N1 H1 C2 H21 C2 H22 C3 H31 C3 H32 C5 H5 C6 H6 C7 H7 C8 H8 [ INDO ] [ atoms ] HG HGR51 0.140 0 CG CG2R51 -0.170 1 CD2 CG2RC0 0.110 2 CD1 CG2R51 -0.150 3 HD1 HGR52 0.220 4 NE1 NG2R51 -0.510 5 HE1 HGP1 0.370 6 CE2 CG2RC0 0.240 7 CE3 CG2R61 -0.250 8 HE3 HGR61 0.170 9 CZ2 CG2R61 -0.270 10 HZ2 HGR61 0.160 11 CZ3 CG2R61 -0.200 12 HZ3 HGR61 0.140 13 CH2 CG2R61 -0.140 14 HH2 HGR61 0.140 15 [ bonds ] CG HG CD2 CG NE1 CD1 CZ2 CE2 CZ3 CH2 CD2 CE3 NE1 CE2 CD1 HD1 NE1 HE1 CE3 HE3 CZ3 HZ3 CH2 HH2 CZ2 HZ2 CD1 CG CE2 CD2 CH2 CZ2 CZ3 CE3 [ INDZ ] [ atoms ] C1 CG2R51 -0.280 0 H1 HGR51 0.230 1 C2 CG2R51 -0.230 2 H2 HGR51 0.190 3 C3 CG2R51 0.070 4 H3 HGR52 0.140 5 N4 NG2RC0 -0.280 6 C5 CG2R61 -0.100 7 H5 HGR62 0.240 8 C6 CG2R61 -0.140 9 H6 HGR61 0.170 10 C7 CG2R61 -0.150 11 H7 HGR61 0.180 12 C8 CG2R61 -0.220 13 H8 HGR61 0.240 14 C9 CG2RC0 -0.060 15 [ bonds ] C1 C2 C2 C3 C3 N4 N4 C9 C9 C1 N4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C1 H1 C2 H2 C3 H3 C5 H5 C6 H6 C7 H7 C8 H8 [ INI1 ] [ atoms ] C1 CC3161 0.140 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C2 CC3161 0.140 4 H2 HCA1 0.090 5 O2 OC311 -0.650 6 HO2 HCP1 0.420 7 C3 CC3161 0.140 8 H3 HCA1 0.090 9 O3 OC311 -0.650 10 HO3 HCP1 0.420 11 C4 CC3161 0.140 12 H4 HCA1 0.090 13 O4 OC311 -0.650 14 HO4 HCP1 0.420 15 C5 CC3161 0.140 16 H5 HCA1 0.090 17 O5 OC311 -0.650 18 HO5 HCP1 0.420 19 C6 CC3161 0.140 20 H6 HCA1 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 C6 O6 O6 HO6 C5 O5 O5 HO5 [ INI2 ] [ atoms ] C1 CC3161 0.140 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3161 0.140 4 H5 HCA1 0.090 5 O5 OC311 -0.650 6 HO5 HCP1 0.420 7 C2 CC3161 0.140 8 H2 HCA1 0.090 9 O2 OC311 -0.650 10 HO2 HCP1 0.420 11 C3 CC3161 0.140 12 H3 HCA1 0.090 13 O3 OC311 -0.650 14 HO3 HCP1 0.420 15 C4 CC3161 0.140 16 H4 HCA1 0.090 17 O4 OC311 -0.650 18 HO4 HCP1 0.420 19 C6 CC3161 0.140 20 H6 HCA1 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 C6 O6 O6 HO6 C5 O5 O5 HO5 [ INI3 ] [ atoms ] C1 CC3161 0.140 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3161 0.140 4 H5 HCA1 0.090 5 O5 OC311 -0.650 6 HO5 HCP1 0.420 7 C2 CC3161 0.140 8 H2 HCA1 0.090 9 O2 OC311 -0.650 10 HO2 HCP1 0.420 11 C3 CC3161 0.140 12 H3 HCA1 0.090 13 O3 OC311 -0.650 14 HO3 HCP1 0.420 15 C4 CC3161 0.140 16 H4 HCA1 0.090 17 O4 OC311 -0.650 18 HO4 HCP1 0.420 19 C6 CC3161 0.140 20 H6 HCA1 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 C6 O6 O6 HO6 C5 O5 O5 HO5 [ INI4 ] [ atoms ] C1 CC3161 0.140 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3161 0.140 4 H5 HCA1 0.090 5 O5 OC311 -0.650 6 HO5 HCP1 0.420 7 C2 CC3161 0.140 8 H2 HCA1 0.090 9 O2 OC311 -0.650 10 HO2 HCP1 0.420 11 C3 CC3161 0.140 12 H3 HCA1 0.090 13 O3 OC311 -0.650 14 HO3 HCP1 0.420 15 C4 CC3161 0.140 16 H4 HCA1 0.090 17 O4 OC311 -0.650 18 HO4 HCP1 0.420 19 C6 CC3161 0.140 20 H6 HCA1 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 C6 O6 O6 HO6 C5 O5 O5 HO5 [ INI5 ] [ atoms ] C1 CC3161 0.140 0 H1 HCA1 0.090 1 O1 OC311 -0.650 2 HO1 HCP1 0.420 3 C5 CC3161 0.140 4 H5 HCA1 0.090 5 O5 OC311 -0.650 6 HO5 HCP1 0.420 7 C2 CC3161 0.140 8 H2 HCA1 0.090 9 O2 OC311 -0.650 10 HO2 HCP1 0.420 11 C3 CC3161 0.140 12 H3 HCA1 0.090 13 O3 OC311 -0.650 14 HO3 HCP1 0.420 15 C4 CC3161 0.140 16 H4 HCA1 0.090 17 O4 OC311 -0.650 18 HO4 HCP1 0.420 19 C6 CC3161 0.140 20 H6 HCA1 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 C6 O6 O6 HO6 C5 O5 O5 HO5 [ IODB ] [ atoms ] C1 CG2R61 -0.060 0 H1 HGR62 0.140 1 C2 CG2R61 -0.115 2 H2 HGR61 0.115 3 C3 CG2R61 -0.115 4 H3 HGR61 0.115 5 C4 CG2R61 -0.115 6 H4 HGR61 0.115 7 C5 CG2R61 -0.060 8 H5 HGR62 0.140 9 C6 CG2R61 -0.080 10 I6 IGR1 -0.080 11 [ bonds ] C1 H1 C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 C6 C1 C6 I6 [ IPAA ] [ atoms ] CL CG331 -0.270 0 HL1 HGA3 0.090 1 HL2 HGA3 0.090 2 HL3 HGA3 0.090 3 C CG2O1 0.510 4 O OG2D1 -0.510 5 N NG2S1 -0.470 6 H HGP1 0.310 7 CR CG311 0.070 8 HR HGA1 0.090 9 C21 CG331 -0.270 10 H211 HGA3 0.090 11 H212 HGA3 0.090 12 H213 HGA3 0.090 13 C22 CG331 -0.270 14 H221 HGA3 0.090 15 H222 HGA3 0.090 16 H223 HGA3 0.090 17 [ bonds ] HL1 CL HL2 CL HL3 CL CL C C N N CR N H HR CR C21 CR C22 CR C21 H211 C21 H212 C21 H213 C22 H221 C22 H222 C22 H223 C O [ impropers ] C CL N O [ IPPC ] [ atoms ] N NTL -0.600 0 C13 CTL5 -0.350 1 H13A HL 0.250 2 H13B HL 0.250 3 H13C HL 0.250 4 C14 CTL5 -0.350 5 H14A HL 0.250 6 H14B HL 0.250 7 H14C HL 0.250 8 C15 CTL5 -0.350 9 H15A HL 0.250 10 H15B HL 0.250 11 H15C HL 0.250 12 C12 CTL2 -0.100 13 H12A HL 0.250 14 H12B HL 0.250 15 C11 CTL2 -0.080 16 H11A HAL2 0.090 17 H11B HAL2 0.090 18 P PL 1.500 19 O13 O2L -0.780 20 O14 O2L -0.780 21 O11 OSLP -0.570 22 O12 OSLP -0.570 23 C1 CTL2 -0.080 24 HA HAL2 0.090 25 HB HAL2 0.090 26 C2 CTL1 0.170 27 HS HAL1 0.090 28 O21 OSL -0.490 29 C21 CL 0.900 30 O22 OBL -0.630 31 C22 CTL2 -0.220 32 H2R HAL2 0.090 33 H2S HAL2 0.090 34 C3 CTL2 0.080 35 HX HAL2 0.090 36 HY HAL2 0.090 37 O31 OSL -0.490 38 C31 CL 0.900 39 O32 OBL -0.630 40 C32 CTL2 -0.220 41 H2X HAL2 0.090 42 H2Y HAL2 0.090 43 C23 CTL2 -0.180 44 H3R HAL2 0.090 45 H3S HAL2 0.090 46 C24 CTL2 -0.180 47 H4R HAL2 0.090 48 H4S HAL2 0.090 49 C25 CTL2 -0.180 50 H5R HAL2 0.090 51 H5S HAL2 0.090 52 C26 CTL2 -0.180 53 H6R HAL2 0.090 54 H6S HAL2 0.090 55 C27 CTL2 -0.180 56 H7R HAL2 0.090 57 H7S HAL2 0.090 58 C28 CTL2 -0.180 59 H8R HAL2 0.090 60 H8S HAL2 0.090 61 C29 CTL2 -0.180 62 H9R HAL2 0.090 63 H9S HAL2 0.090 64 C210 CTL2 -0.180 65 H10R HAL2 0.090 66 H10S HAL2 0.090 67 C211 CTL2 -0.180 68 H11R HAL2 0.090 69 H11S HAL2 0.090 70 C212 CTL2 -0.180 71 H12R HAL2 0.090 72 H12S HAL2 0.090 73 C213 CTL2 -0.180 74 H13R HAL2 0.090 75 H13S HAL2 0.090 76 C214 CTL1 -0.090 77 H14R HAL1 0.090 78 C216 CTL3 -0.270 79 H16R HAL3 0.090 80 H16S HAL3 0.090 81 H16T HAL3 0.090 82 C215 CTL3 -0.270 83 H15R HAL3 0.090 84 H15S HAL3 0.090 85 H15T HAL3 0.090 86 C33 CTL2 -0.180 87 H3X HAL2 0.090 88 H3Y HAL2 0.090 89 C34 CTL2 -0.180 90 H4X HAL2 0.090 91 H4Y HAL2 0.090 92 C35 CTL2 -0.180 93 H5X HAL2 0.090 94 H5Y HAL2 0.090 95 C36 CTL2 -0.180 96 H6X HAL2 0.090 97 H6Y HAL2 0.090 98 C37 CTL2 -0.180 99 H7X HAL2 0.090 100 H7Y HAL2 0.090 101 C38 CTL2 -0.180 102 H8X HAL2 0.090 103 H8Y HAL2 0.090 104 C39 CTL2 -0.180 105 H9X HAL2 0.090 106 H9Y HAL2 0.090 107 C310 CTL2 -0.180 108 H10X HAL2 0.090 109 H10Y HAL2 0.090 110 C311 CTL2 -0.180 111 H11X HAL2 0.090 112 H11Y HAL2 0.090 113 C312 CTL2 -0.180 114 H12X HAL2 0.090 115 H12Y HAL2 0.090 116 C313 CTL2 -0.180 117 H13X HAL2 0.090 118 H13Y HAL2 0.090 119 C314 CTL2 -0.180 120 H14X HAL2 0.090 121 H14Y HAL2 0.090 122 C315 CTL2 -0.180 123 H15X HAL2 0.090 124 H15Y HAL2 0.090 125 C316 CTL3 -0.270 126 H16X HAL3 0.090 127 H16Y HAL3 0.090 128 H16Z HAL3 0.090 129 [ bonds ] N C13 N C14 N C15 C13 H13A C13 H13B C13 H13C C14 H14A C14 H14B C14 H14C C15 H15A C15 H15B C15 H15C N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C1 O11 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 C216 C214 C215 C215 H15R C215 H15S C215 H15T C216 H16R C216 H16S C216 H16T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 H16Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ IP_2 ] [ atoms ] P1 PG2 1.100 0 O1 OG303 -0.400 1 O2 OG2P1 -0.900 2 O3 OG2P1 -0.900 3 O4 OG2P1 -0.900 4 C1 CG311 -0.090 5 H11 HGA1 0.090 6 C2 CG331 -0.270 7 H21 HGA3 0.090 8 H22 HGA3 0.090 9 H23 HGA3 0.090 10 C3 CG331 -0.270 11 H31 HGA3 0.090 12 H32 HGA3 0.090 13 H33 HGA3 0.090 14 [ bonds ] P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 C1 H11 C1 C2 C1 C3 C2 H21 C2 H22 C2 H23 C3 H31 C3 H32 C3 H33 [ IQIN ] [ atoms ] C1 CG2R61 0.170 0 H1 HGR62 0.150 1 N2 NG2R60 -0.610 2 C3 CG2R61 0.120 3 H3 HGR62 0.140 4 C4 CG2R61 -0.115 5 H4 HGR61 0.115 6 C5 CG2R61 0.050 7 C6 CG2R61 -0.115 8 H6 HGR61 0.115 9 C7 CG2R61 -0.115 10 H7 HGR61 0.115 11 C8 CG2R61 -0.115 12 H8 HGR61 0.115 13 C9 CG2R61 -0.115 14 H9 HGR61 0.115 15 C10 CG2R61 -0.020 16 [ bonds ] C1 N2 N2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C5 C10 C1 C10 C1 H1 C3 H3 C4 H4 C6 H6 C7 H7 C8 H8 C9 H9 [ ISOI ] [ atoms ] HG HGR52 0.150 0 CG CG2R51 -0.160 1 CD2 CG2RC0 0.170 2 ND1 NG2R51 -0.290 3 HD1 HGP1 0.350 4 CE1 CG2R51 -0.160 5 HE1 HGR52 0.150 6 CE2 CG2RC0 0.170 7 CE3 CG2R61 -0.360 8 HE3 HGR61 0.230 9 CZ2 CG2R61 -0.360 10 HZ2 HGR61 0.230 11 CZ3 CG2R61 -0.300 12 HZ3 HGR61 0.240 13 CH2 CG2R61 -0.300 14 HH2 HGR61 0.240 15 [ bonds ] CD2 CE2 CE1 ND1 ND1 CG CD2 CE3 CZ3 CH2 CZ2 CE2 CE1 HE1 ND1 HD1 CG HG CE3 HE3 CZ3 HZ3 CH2 HH2 CZ2 HZ2 CE2 CE1 CG CD2 CE3 CZ3 CH2 CZ2 [ ISOT ] [ atoms ] C1 CG2R51 -0.040 0 H1 HGR52 0.160 1 C2 CG2R51 -0.200 2 H2 HGR51 0.130 3 C3 CG2R52 0.230 4 H3 HGR52 0.110 5 N4 NG2R50 -0.530 6 S5 SG2R50 0.140 7 [ bonds ] C1 H1 C1 C2 C2 H2 C2 C3 C3 N4 C3 H3 N4 S5 S5 C1 [ ISOX ] [ atoms ] C1 CG2R51 0.280 0 H1 HGR52 0.130 1 C2 CG2R51 -0.430 2 H2 HGR51 0.180 3 C3 CG2R52 0.350 4 H3 HGR52 0.110 5 N4 NG2R50 -0.450 6 O5 OG2R50 -0.170 7 [ bonds ] C1 H1 C1 C2 C2 H2 C2 C3 C3 N4 C3 H3 N4 O5 O5 C1 [ LALTOL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC312 0.140 9 H3 HCA1 0.090 10 O3 OC311 -0.650 11 HO3 HCP1 0.420 12 C4 CC312 0.140 13 H4 HCA1 0.090 14 O4 OC311 -0.650 15 HO4 HCP1 0.420 16 C5 CC312 0.140 17 H5 HCA1 0.090 18 O5 OC311 -0.650 19 HO5 HCP1 0.420 20 C6 CC322 0.050 21 H61 HCA2 0.090 22 H62 HCA2 0.090 23 O6 OC311 -0.650 24 HO6 HCP1 0.420 25 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 [ LARAOL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC312 0.140 9 H3 HCA1 0.090 10 O3 OC311 -0.650 11 HO3 HCP1 0.420 12 C4 CC312 0.140 13 H4 HCA1 0.090 14 O4 OC311 -0.650 15 HO4 HCP1 0.420 16 C5 CC322 0.050 17 H51 HCA2 0.090 18 H52 HCA2 0.090 19 O5 OC311 -0.650 20 HO5 HCP1 0.420 21 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H51 C5 O5 O5 HO5 C5 H52 [ LCA ] [ atoms ] C3 CG311 0.140 0 O3 OG311 -0.650 1 H3' HGP1 0.420 2 H3 HGA1 0.090 3 C4 CG321 -0.180 4 H4A HGA2 0.090 5 H4B HGA2 0.090 6 C5 CG311 -0.090 7 H5 HGA1 0.090 8 C6 CG321 -0.180 9 H6A HGA2 0.090 10 H6B HGA2 0.090 11 C7 CG321 -0.180 12 H7A HGA2 0.090 13 H7B HGA2 0.090 14 C8 CG311 -0.090 15 H8 HGA1 0.090 16 C14 CG3RC1 -0.090 17 H14 HGA1 0.090 18 C15 CG3C52 -0.180 19 H15A HGA2 0.090 20 H15B HGA2 0.090 21 C16 CG3C52 -0.180 22 H16A HGA2 0.090 23 H16B HGA2 0.090 24 C17 CG3C51 -0.090 25 H17 HGA1 0.090 26 C13 CG3RC1 0.000 27 C18 CG331 -0.270 28 H18A HGA3 0.090 29 H18B HGA3 0.090 30 H18C HGA3 0.090 31 C12 CG321 -0.180 32 H12A HGA2 0.090 33 H12B HGA2 0.090 34 C11 CG321 -0.180 35 H11A HGA2 0.090 36 H11B HGA2 0.090 37 C9 CG311 -0.090 38 H9 HGA1 0.090 39 C10 CG301 0.000 40 C19 CG331 -0.270 41 H19A HGA3 0.090 42 H19B HGA3 0.090 43 H19C HGA3 0.090 44 C1 CG321 -0.180 45 H1A HGA2 0.090 46 H1B HGA2 0.090 47 C2 CG321 -0.180 48 H2A HGA2 0.090 49 H2B HGA2 0.090 50 C20 CG311 -0.090 51 H20 HGA1 0.090 52 C21 CG331 -0.270 53 H21A HGA3 0.090 54 H21B HGA3 0.090 55 H21C HGA3 0.090 56 C22 CG321 -0.180 57 H22A HGA2 0.090 58 H22B HGA2 0.090 59 C23 CG321 -0.180 60 H23A HGA2 0.090 61 H23B HGA2 0.090 62 CD CG2O3 0.520 63 OE1 OG2D2 -0.760 64 OE2 OG2D2 -0.760 65 [ bonds ] C3 O3 C3 H3 O3 H3' C3 C4 C4 H4A C4 H4B C4 C5 C5 H5 C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C C10 C1 C1 H1A C1 H1B C1 C2 C2 H2A C2 H2B C2 C3 C5 C6 C6 H6A C6 H6B C6 C7 C7 H7A C7 H7B C7 C8 C8 H8 C8 C9 C9 H9 C9 C10 C8 C14 C14 H14 C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C C13 C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 C9 C14 C15 C15 H15A C15 H15B C15 C16 C16 H16A C16 H16B C16 C17 C17 H17 C17 C13 C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C C20 C22 C22 H22A C22 H22B C22 C23 C23 H23A C23 H23B C23 CD CD OE1 CD OE2 [ impropers ] CD OE2 OE1 C23 [ LEU ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2 -0.180 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 CG CT1 -0.090 7 HG HA1 0.090 8 CD1 CT3 -0.270 9 HD11 HA3 0.090 10 HD12 HA3 0.090 11 HD13 HA3 0.090 12 CD2 CT3 -0.270 13 HD21 HA3 0.090 14 HD22 HA3 0.090 15 HD23 HA3 0.090 16 C C 0.510 17 O O -0.510 18 [ bonds ] CB CA CG CB CD1 CG CD2 CG N HN N CA C CA C +N CA HA CB HB1 CB HB2 CG HG CD1 HD11 CD1 HD12 CD1 HD13 CD2 HD21 CD2 HD22 CD2 HD23 O C [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ LGLUOL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC312 0.140 9 H3 HCA1 0.090 10 O3 OC311 -0.650 11 HO3 HCP1 0.420 12 C4 CC312 0.140 13 H4 HCA1 0.090 14 O4 OC311 -0.650 15 HO4 HCP1 0.420 16 C5 CC312 0.140 17 H5 HCA1 0.090 18 O5 OC311 -0.650 19 HO5 HCP1 0.420 20 C6 CC322 0.050 21 H61 HCA2 0.090 22 H62 HCA2 0.090 23 O6 OC311 -0.650 24 HO6 HCP1 0.420 25 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 [ LGULOL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC312 0.140 9 H3 HCA1 0.090 10 O3 OC311 -0.650 11 HO3 HCP1 0.420 12 C4 CC312 0.140 13 H4 HCA1 0.090 14 O4 OC311 -0.650 15 HO4 HCP1 0.420 16 C5 CC312 0.140 17 H5 HCA1 0.090 18 O5 OC311 -0.650 19 HO5 HCP1 0.420 20 C6 CC322 0.050 21 H61 HCA2 0.090 22 H62 HCA2 0.090 23 O6 OC311 -0.650 24 HO6 HCP1 0.420 25 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 [ LIDIOL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC312 0.140 9 H3 HCA1 0.090 10 O3 OC311 -0.650 11 HO3 HCP1 0.420 12 C4 CC312 0.140 13 H4 HCA1 0.090 14 O4 OC311 -0.650 15 HO4 HCP1 0.420 16 C5 CC312 0.140 17 H5 HCA1 0.090 18 O5 OC311 -0.650 19 HO5 HCP1 0.420 20 C6 CC322 0.050 21 H61 HCA2 0.090 22 H62 HCA2 0.090 23 O6 OC311 -0.650 24 HO6 HCP1 0.420 25 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 [ LIT ] [ atoms ] LIT LIT 1.000 0 [ LMANOL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC312 0.140 9 H3 HCA1 0.090 10 O3 OC311 -0.650 11 HO3 HCP1 0.420 12 C4 CC312 0.140 13 H4 HCA1 0.090 14 O4 OC311 -0.650 15 HO4 HCP1 0.420 16 C5 CC312 0.140 17 H5 HCA1 0.090 18 O5 OC311 -0.650 19 HO5 HCP1 0.420 20 C6 CC322 0.050 21 H61 HCA2 0.090 22 H62 HCA2 0.090 23 O6 OC311 -0.650 24 HO6 HCP1 0.420 25 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 [ LPPC ] [ atoms ] N NTL -0.600 0 C13 CTL5 -0.350 1 H13A HL 0.250 2 H13B HL 0.250 3 H13C HL 0.250 4 C14 CTL5 -0.350 5 H14A HL 0.250 6 H14B HL 0.250 7 H14C HL 0.250 8 C15 CTL5 -0.350 9 H15A HL 0.250 10 H15B HL 0.250 11 H15C HL 0.250 12 C12 CTL2 -0.100 13 H12A HL 0.250 14 H12B HL 0.250 15 C11 CTL2 -0.080 16 H11A HAL2 0.090 17 H11B HAL2 0.090 18 P PL 1.500 19 O13 O2L -0.780 20 O14 O2L -0.780 21 O11 OSLP -0.570 22 O12 OSLP -0.570 23 C1 CTL2 -0.080 24 HA HAL2 0.090 25 HB HAL2 0.090 26 C2 CTL2 -0.180 27 HS HAL2 0.090 28 HR HAL2 0.090 29 C3 CTL2 0.080 30 HX HAL2 0.090 31 HY HAL2 0.090 32 O31 OSL -0.490 33 C31 CL 0.900 34 O32 OBL -0.630 35 C32 CTL2 -0.220 36 H2X HAL2 0.090 37 H2Y HAL2 0.090 38 C33 CTL2 -0.180 39 H3X HAL2 0.090 40 H3Y HAL2 0.090 41 C34 CTL2 -0.180 42 H4X HAL2 0.090 43 H4Y HAL2 0.090 44 C35 CTL2 -0.180 45 H5X HAL2 0.090 46 H5Y HAL2 0.090 47 C36 CTL2 -0.180 48 H6X HAL2 0.090 49 H6Y HAL2 0.090 50 C37 CTL2 -0.180 51 H7X HAL2 0.090 52 H7Y HAL2 0.090 53 C38 CTL2 -0.180 54 H8X HAL2 0.090 55 H8Y HAL2 0.090 56 C39 CTL2 -0.180 57 H9X HAL2 0.090 58 H9Y HAL2 0.090 59 C310 CTL2 -0.180 60 H10X HAL2 0.090 61 H10Y HAL2 0.090 62 C311 CTL2 -0.180 63 H11X HAL2 0.090 64 H11Y HAL2 0.090 65 C312 CTL3 -0.270 66 H12X HAL3 0.090 67 H12Y HAL3 0.090 68 H12Z HAL3 0.090 69 [ bonds ] N C13 N C14 N C15 C13 H13A C13 H13B C13 H13C C14 H14A C14 H14B C14 H14C C15 H15A C15 H15B C15 H15C N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C1 O11 C2 HS C2 HR C2 C3 C3 HX C3 HY C3 O31 O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 H12Z C31 O32 [ impropers ] C31 O31 C32 O32 [ LTHROL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC312 0.140 9 H3 HCA1 0.090 10 O3 OC311 -0.650 11 HO3 HCP1 0.420 12 C4 CC322 0.050 13 H41 HCA2 0.090 14 H42 HCA2 0.090 15 O4 OC311 -0.650 16 HO4 HCP1 0.420 17 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H41 C4 O4 O4 HO4 C4 H42 [ LSN ] ; neutral lysine [ atoms ] N NH1 -0.47 0 HN H 0.31 1 CA CT1 0.07 2 HA HB1 0.09 3 CB CT2 -0.18 4 HB1 HA2 0.09 5 HB2 HA2 0.09 6 CG CT2 -0.18 7 HG1 HA2 0.09 8 HG2 HA2 0.09 9 CD CT2 -0.18 10 HD1 HA2 0.09 11 HD2 HA2 0.09 12 CE CT2 0.13 13 HE1 HA2 0.075 14 HE2 HA2 0.075 15 NZ NH2 -0.96 16 HZ1 HC 0.34 17 HZ2 HC 0.34 18 C C 0.51 19 O O -0.51 20 [ bonds ] CB CA CG CB CD CG CE CD NZ CE N HN N CA C CA C +N CA HA CB HB1 CB HB2 CG HG1 CG HG2 CD HD1 CD HD2 CE HE1 CE HE2 O C NZ HZ1 NZ HZ2 [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ LYS ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2 -0.180 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 CG CT2 -0.180 7 HG1 HA2 0.090 8 HG2 HA2 0.090 9 CD CT2 -0.180 10 HD1 HA2 0.090 11 HD2 HA2 0.090 12 CE CT2 0.210 13 HE1 HA2 0.050 14 HE2 HA2 0.050 15 NZ NH3 -0.300 16 HZ1 HC 0.330 17 HZ2 HC 0.330 18 HZ3 HC 0.330 19 C C 0.510 20 O O -0.510 21 [ bonds ] CB CA CG CB CD CG CE CD NZ CE N HN N CA C CA C +N CA HA CB HB1 CB HB2 CG HG1 CG HG2 CD HD1 CD HD2 CE HE1 CE HE2 NZ HZ1 NZ HZ2 NZ HZ3 O C [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ MALLOL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC312 0.140 9 H3 HCA1 0.090 10 O3 OC311 -0.650 11 HO3 HCP1 0.420 12 C4 CC312 0.140 13 H4 HCA1 0.090 14 O4 OC311 -0.650 15 HO4 HCP1 0.420 16 C5 CC312 0.140 17 H5 HCA1 0.090 18 O5 OC311 -0.650 19 HO5 HCP1 0.420 20 C6 CC322 0.050 21 H61 HCA2 0.090 22 H62 HCA2 0.090 23 O6 OC311 -0.650 24 HO6 HCP1 0.420 25 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 [ MAM1 ] [ atoms ] N1 NG321 -0.990 0 C1 CG3AM2 -0.060 1 HN1 HGPAM2 0.390 2 HN2 HGPAM2 0.390 3 HC1 HGAAM2 0.090 4 HC2 HGAAM2 0.090 5 HC3 HGAAM2 0.090 6 [ bonds ] N1 C1 N1 HN1 N1 HN2 C1 HC1 C1 HC2 C1 HC3 [ MAMM ] [ atoms ] CE CG334 0.160 0 NZ NG3P3 -0.300 1 HE1 HGA3 0.050 2 HE2 HGA3 0.050 3 HE3 HGA3 0.050 4 HZ1 HGP2 0.330 5 HZ2 HGP2 0.330 6 HZ3 HGP2 0.330 7 [ bonds ] CE HE1 CE HE2 CE HE3 CE NZ NZ HZ1 NZ HZ2 NZ HZ3 [ MAS ] [ atoms ] C1 CG331 -0.310 0 C CG2O2 0.900 1 OM OG302 -0.490 2 C2 CG331 -0.010 3 O OG2D1 -0.630 4 H11 HGA3 0.090 5 H12 HGA3 0.090 6 H13 HGA3 0.090 7 H21 HGA3 0.090 8 H22 HGA3 0.090 9 H23 HGA3 0.090 10 [ bonds ] C1 C C OM OM C2 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 C O [ impropers ] C C1 O OM [ MBET ] [ atoms ] C1 CC33A -0.100 0 H11 HCA3A 0.090 1 H12 HCA3A 0.090 2 H13 HCA3A 0.090 3 O2 OC30A -0.340 4 C3 CC32A -0.010 5 H31 HCA2A 0.090 6 H32 HCA2A 0.090 7 C4 CC32A -0.180 8 H41 HCA2A 0.090 9 H42 HCA2A 0.090 10 C5 CC32A -0.180 11 H51 HCA2A 0.090 12 H52 HCA2A 0.090 13 C6 CC33A -0.270 14 H61 HCA3A 0.090 15 H62 HCA3A 0.090 16 H63 HCA3A 0.090 17 [ bonds ] C1 H11 C1 H12 C1 H13 C1 O2 O2 C3 C3 H31 C3 H32 C3 C4 C4 H41 C4 H42 C4 C5 C5 H51 C5 H52 C5 C6 C6 H61 C6 H62 C6 H63 [ MBOA ] [ atoms ] C2 CG2R61 -0.115 0 H2 HGR61 0.115 1 C3 CG2R61 -0.115 2 H3 HGR61 0.115 3 C4 CG2R61 -0.115 4 H4 HGR61 0.115 5 C5 CG2R61 -0.115 6 H5 HGR61 0.115 7 C6 CG2R61 -0.115 8 H6 HGR61 0.115 9 C1 CG2R61 0.080 10 C7 CG2O2 0.460 11 O7 OG2D1 -0.460 12 O8 OG302 -0.310 13 C8 CG331 -0.040 14 H81 HGA3 0.090 15 H82 HGA3 0.090 16 H83 HGA3 0.090 17 [ bonds ] C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 C6 H6 C6 C1 C1 C7 C7 O7 C7 O8 O8 C8 C8 H81 C8 H82 C8 H83 [ impropers ] C7 C1 O7 O8 [ MBSM ] [ atoms ] CG CG2R61 -0.115 0 HG HGR61 0.115 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CE1 CG2R61 -0.115 4 HE1 HGR61 0.115 5 CD2 CG2R61 -0.115 6 HD2 HGR61 0.115 7 CE2 CG2R61 -0.115 8 HE2 HGR61 0.115 9 CZ CG2R61 0.240 10 S1 SG3O2 0.580 11 O11 OG2P1 -0.420 12 O12 OG2P1 -0.420 13 N2 NG311 -0.570 14 H21 HGP1 0.350 15 C3 CG331 -0.030 16 H31 HGA3 0.090 17 H32 HGA3 0.090 18 H33 HGA3 0.090 19 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C3 C3 H31 C3 H32 C3 H33 [ MBUE ] [ atoms ] C1 CG331 -0.100 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 O2 OG301 -0.340 4 C3 CG321 -0.010 5 H31 HGA2 0.090 6 H32 HGA2 0.090 7 C4 CG321 -0.180 8 H41 HGA2 0.090 9 H42 HGA2 0.090 10 C5 CG321 -0.180 11 H51 HGA2 0.090 12 H52 HGA2 0.090 13 C6 CG331 -0.270 14 H61 HGA3 0.090 15 H62 HGA3 0.090 16 H63 HGA3 0.090 17 [ bonds ] C1 H11 C1 H12 C1 H13 C1 O2 O2 C3 C3 H31 C3 H32 C3 C4 C4 H41 C4 H42 C4 C5 C5 H51 C5 H52 C5 C6 C6 H61 C6 H62 C6 H63 [ MBUT ] [ atoms ] C4 CG331 -0.270 0 H41 HGA3 0.090 1 H42 HGA3 0.090 2 H43 HGA3 0.090 3 C3 CG321 -0.180 4 H31 HGA2 0.090 5 H32 HGA2 0.090 6 C2 CG321 -0.220 7 H21 HGA2 0.090 8 H22 HGA2 0.090 9 C1 CG2O2 0.900 10 O1 OG2D1 -0.630 11 OM OG302 -0.490 12 CM CG331 -0.010 13 HM1 HGA3 0.090 14 HM2 HGA3 0.090 15 HM3 HGA3 0.090 16 [ bonds ] C1 OM OM CM CM HM1 CM HM2 CM HM3 C1 C2 C2 H21 C2 H22 C2 C3 C3 H31 C3 H32 C3 C4 C4 H41 C4 H42 C4 H43 C1 O1 [ impropers ] C1 C2 O1 OM [ MCPE ] [ atoms ] C1 CG3C52 -0.180 0 H11 HGA2 0.090 1 H12 HGA2 0.090 2 C2 CG3C52 -0.180 3 H21 HGA2 0.090 4 H22 HGA2 0.090 5 C3 CG3C52 -0.180 6 H31 HGA2 0.090 7 H32 HGA2 0.090 8 C4 CG3C52 -0.180 9 H41 HGA2 0.090 10 H42 HGA2 0.090 11 C5 CG3C51 -0.090 12 H51 HGA1 0.090 13 C6 CG331 -0.270 14 H61 HGA3 0.090 15 H62 HGA3 0.090 16 H63 HGA3 0.090 17 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C1 C1 H11 C1 H12 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C5 H51 C5 C6 C6 H61 C6 H62 C6 H63 [ MECH ] [ atoms ] C1 CG301 0.000 0 C2 CG321 -0.180 1 H21 HGA2 0.090 2 H22 HGA2 0.090 3 C3 CG321 -0.180 4 H31 HGA2 0.090 5 H32 HGA2 0.090 6 C4 CG321 -0.180 7 H41 HGA2 0.090 8 H42 HGA2 0.090 9 C5 CG2DC2 0.000 10 C6 CG2DC2 0.000 11 C7 CG2DC1 -0.150 12 H71 HGA4 0.150 13 C8 CG2DC3 -0.420 14 H81 HGA5 0.210 15 H82 HGA5 0.210 16 C16 CG331 -0.270 17 H161 HGA3 0.090 18 H162 HGA3 0.090 19 H163 HGA3 0.090 20 C17 CG331 -0.270 21 H171 HGA3 0.090 22 H172 HGA3 0.090 23 H173 HGA3 0.090 24 C18 CG331 -0.270 25 H181 HGA3 0.090 26 H182 HGA3 0.090 27 H183 HGA3 0.090 28 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 C6 C7 C7 C8 C1 C16 C1 C17 C5 C18 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173 C7 H71 C8 H81 C8 H82 C18 H181 C18 H182 C18 H183 [ MEET ] [ atoms ] C1 CC33A -0.270 0 H11 HCA3A 0.090 1 H12 HCA3A 0.090 2 H13 HCA3A 0.090 3 C2 CC32A -0.010 4 H21 HCA2A 0.090 5 H22 HCA2A 0.090 6 O3 OC30A -0.340 7 C4 CC33A -0.100 8 H41 HCA3A 0.090 9 H42 HCA3A 0.090 10 H43 HCA3A 0.090 11 [ bonds ] C1 C2 C2 O3 O3 C4 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C4 H41 C4 H42 C4 H43 [ MEOB ] [ atoms ] CG CG2R61 -0.115 0 HG HGR61 0.115 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.115 6 HE1 HGR61 0.115 7 CE2 CG2R61 -0.115 8 HE2 HGR61 0.115 9 CZ CG2R61 0.220 10 OZ OG301 -0.390 11 CM CG331 -0.100 12 HM1 HGA3 0.090 13 HM2 HGA3 0.090 14 HM3 HGA3 0.090 15 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OZ OZ CM CM HM1 CM HM2 CM HM3 [ MEOH ] [ atoms ] CB CG331 -0.040 0 OG OG311 -0.650 1 HG1 HGP1 0.420 2 HB1 HGA3 0.090 3 HB2 HGA3 0.090 4 HB3 HGA3 0.090 5 [ bonds ] CB OG OG HG1 CB HB1 CB HB2 CB HB3 [ MEOI ] [ atoms ] C5 CG2DC3 -0.520 0 H51 HGA5 0.290 1 H52 HGA5 0.240 2 C6 CG25C2 -0.100 3 C7 CG2R53 0.670 4 O7 OG2D1 -0.570 5 N8 NG2R51 -0.450 6 H8 HGP1 0.320 7 C9 CG2RC0 0.250 8 C10 CG2R61 -0.340 9 H10 HGR61 0.240 10 C11 CG2R61 -0.200 11 H11 HGR61 0.220 12 C12 CG2R61 -0.230 13 H12 HGR61 0.210 14 C13 CG2R61 -0.320 15 H13 HGR61 0.280 16 C14 CG2RC0 0.010 17 [ bonds ] C6 C7 C7 N8 N8 C9 C9 C10 C10 C11 C11 C12 C12 C13 C13 C14 C14 C6 C9 C14 C7 O7 N8 H8 C10 H10 C11 H11 C12 H12 C13 H13 C6 C5 C5 H51 C5 H52 [ impropers ] C7 C6 N8 O7 [ MERYOL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC312 0.140 9 H3 HCA1 0.090 10 O3 OC311 -0.650 11 HO3 HCP1 0.420 12 C4 CC322 0.050 13 H41 HCA2 0.090 14 H42 HCA2 0.090 15 O4 OC311 -0.650 16 HO4 HCP1 0.420 17 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H41 C4 O4 O4 HO4 C4 H42 [ MES1 ] [ atoms ] S SG302 -0.800 0 C1 CG323 -0.470 1 H11 HGA3 0.090 2 H12 HGA3 0.090 3 H13 HGA3 0.090 4 [ bonds ] S C1 C1 H11 C1 H12 C1 H13 [ MESH ] [ atoms ] H1 HGA3 0.090 0 H2 HGA3 0.090 1 H3 HGA3 0.090 2 CM CG331 -0.200 3 S SG311 -0.230 4 H4 HGP3 0.160 5 [ bonds ] CM H1 CM H2 CM H3 CM S S H4 [ MESM ] [ atoms ] S SS -0.800 0 C1 CS -0.470 1 H11 HA 0.090 2 H12 HA 0.090 3 H13 HA 0.090 4 [ bonds ] S C1 C1 H11 C1 H12 C1 H13 [ MESN ] [ atoms ] S SG3O2 0.140 0 O1 OG2P1 -0.360 1 O2 OG2P1 -0.360 2 C3 CG331 0.020 3 H31 HGA3 0.090 4 H32 HGA3 0.090 5 H33 HGA3 0.090 6 C4 CG321 0.110 7 H41 HGA2 0.090 8 H42 HGA2 0.090 9 C5 CG331 -0.270 10 H51 HGA3 0.090 11 H52 HGA3 0.090 12 H53 HGA3 0.090 13 [ bonds ] S O1 S O2 S C3 S C4 C3 H31 C3 H32 C3 H33 C4 H41 C4 H42 C4 C5 C5 H51 C5 H52 C5 H53 [ MESO ] [ atoms ] O OG2P1 -0.550 0 S SG3O3 0.310 1 C3 CG331 -0.150 2 H31 HGA3 0.090 3 H32 HGA3 0.090 4 H33 HGA3 0.090 5 C2 CG321 -0.060 6 H21 HGA2 0.090 7 H22 HGA2 0.090 8 C1 CG331 -0.270 9 H11 HGA3 0.090 10 H12 HGA3 0.090 11 H13 HGA3 0.090 12 [ bonds ] S C3 S C2 C3 H31 C3 H32 C3 H33 C2 H21 C2 H22 C2 C1 C1 H11 C1 H12 C1 H13 O S [ MET ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2 -0.180 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 CG CT2 -0.140 7 HG1 HA2 0.090 8 HG2 HA2 0.090 9 SD S -0.090 10 CE CT3 -0.220 11 HE1 HA3 0.090 12 HE2 HA3 0.090 13 HE3 HA3 0.090 14 C C 0.510 15 O O -0.510 16 [ bonds ] CB CA CG CB SD CG CE SD N HN N CA C CA C +N CA HA CB HB1 CB HB2 CG HG1 CG HG2 CE HE1 CE HE2 CE HE3 O C [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ METE ] [ atoms ] C1 CG331 -0.270 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 C2 CG321 -0.010 4 H21 HGA2 0.090 5 H22 HGA2 0.090 6 O3 OG301 -0.340 7 C4 CG331 -0.100 8 H41 HGA3 0.090 9 H42 HGA3 0.090 10 H43 HGA3 0.090 11 [ bonds ] C1 C2 C2 O3 O3 C4 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C4 H41 C4 H42 C4 H43 [ METO ] [ atoms ] CB CG331 -0.410 0 OG OG312 -0.920 1 HB1 HGA3 0.110 2 HB2 HGA3 0.110 3 HB3 HGA3 0.110 4 [ bonds ] CB OG CB HB1 CB HB2 CB HB3 [ METP ] [ atoms ] C1 CG331 -0.170 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 O1 OG303 -0.620 4 P2 PG1 1.500 5 O21 OG2P1 -0.820 6 O22 OG2P1 -0.820 7 O2 OG304 -0.740 8 P3 PG1 1.500 9 O31 OG2P1 -0.820 10 O32 OG2P1 -0.820 11 O3 OG304 -0.860 12 P4 PG2 1.100 13 O41 OG2P1 -0.900 14 O42 OG2P1 -0.900 15 O43 OG2P1 -0.900 16 [ bonds ] C1 H11 C1 H12 C1 H13 C1 O1 O1 P2 P2 O21 P2 O22 P2 O2 O2 P3 P3 O31 P3 O32 P3 O3 O3 P4 P4 O41 P4 O42 P4 O43 [ MG ] [ atoms ] MG MG 2.000 0 [ MGALOL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC312 0.140 9 H3 HCA1 0.090 10 O3 OC311 -0.650 11 HO3 HCP1 0.420 12 C4 CC312 0.140 13 H4 HCA1 0.090 14 O4 OC311 -0.650 15 HO4 HCP1 0.420 16 C5 CC312 0.140 17 H5 HCA1 0.090 18 O5 OC311 -0.650 19 HO5 HCP1 0.420 20 C6 CC322 0.050 21 H61 HCA2 0.090 22 H62 HCA2 0.090 23 O6 OC311 -0.650 24 HO6 HCP1 0.420 25 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 [ MGLYOL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC322 0.050 9 H31 HCA2 0.090 10 H32 HCA2 0.090 11 O3 OC311 -0.650 12 HO3 HCP1 0.420 13 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H31 C3 O3 O3 HO3 C3 H32 [ MGU1 ] [ atoms ] C CG2N1 0.660 0 N1 NG321 -0.600 1 H11 HGPAM2 0.290 2 H12 HGPAM2 0.290 3 N2 NG321 -0.600 4 H21 HGPAM2 0.290 5 H22 HGPAM2 0.290 6 N3 NG2D1 -0.860 7 C4 CG331 -0.030 8 H41 HGA3 0.090 9 H42 HGA3 0.090 10 H43 HGA3 0.090 11 [ bonds ] C N1 C N2 C N3 N3 C4 N1 H11 N1 H12 N2 H21 N2 H22 C4 H41 C4 H42 C4 H43 [ impropers ] C N1 N2 N3 [ MGU2 ] [ atoms ] C CG2N1 0.590 0 N1 NG2D1 -0.910 1 H11 HGP1 0.370 2 N2 NG321 -0.600 3 H21 HGPAM2 0.330 4 H22 HGPAM2 0.330 5 N3 NG311 -0.540 6 H31 HGPAM1 0.360 7 C4 CG331 -0.200 8 H41 HGA3 0.090 9 H42 HGA3 0.090 10 H43 HGA3 0.090 11 [ bonds ] C N1 C N2 C N3 N3 C4 N1 H11 N2 H21 N2 H22 N3 H31 C4 H41 C4 H42 C4 H43 [ impropers ] C N1 N3 N2 [ MGUA ] [ atoms ] C CG2N1 0.640 0 N1 NG2P1 -0.800 1 H11 HGP2 0.460 2 H12 HGP2 0.460 3 N2 NG2P1 -0.800 4 H21 HGP2 0.460 5 H22 HGP2 0.460 6 N3 NG2P1 -0.700 7 H31 HGP2 0.440 8 C2 CG334 0.110 9 HC1 HGA3 0.090 10 HC2 HGA3 0.090 11 HC3 HGA3 0.090 12 [ bonds ] C N2 C N3 N1 H11 N1 H12 N2 H21 N2 H22 N3 H31 N3 C2 C2 HC1 C2 HC2 C2 HC3 C N1 [ impropers ] C N2 N1 N3 [ MHYO ] [ atoms ] N1 NG2R53 -0.180 0 C2 CG2R53 0.250 1 O2 OG2D1 -0.430 2 N3 NG2R53 -0.250 3 H3 HGP1 0.350 4 C4 CG2R53 0.260 5 O4 OG2D1 -0.410 6 C5 CG252O 0.090 7 C6 CG2DC3 -0.460 8 H61 HGA5 0.230 9 H62 HGA5 0.240 10 H1 HGP1 0.310 11 [ bonds ] N1 C2 C2 N3 N3 C4 C4 C5 C5 N1 C2 O2 N3 H3 C4 O4 C5 C6 C6 H61 C6 H62 N1 H1 [ impropers ] C2 N1 N3 O2 C4 C5 N3 O4 [ MIMI ] [ atoms ] ND1 NG2R51 -0.360 0 HD1 HGP1 0.320 1 CG CG2R51 -0.050 2 CB CG331 -0.180 3 HB1 HGA3 0.090 4 HB2 HGA3 0.090 5 HB3 HGA3 0.090 6 NE2 NG2R50 -0.700 7 CD2 CG2R51 0.220 8 HD2 HGR52 0.100 9 CE1 CG2R53 0.250 10 HE1 HGR52 0.130 11 [ bonds ] NE2 CD2 ND1 CG CE1 ND1 CG CB ND1 HD1 CD2 HD2 CE1 HE1 CB HB1 CB HB2 CB HB3 NE2 CE1 CD2 CG [ MIND ] [ atoms ] CB CG331 -0.270 0 HB1 HGA3 0.090 1 HB2 HGA3 0.090 2 HB3 HGA3 0.090 3 CG CG2R51 -0.030 4 CD2 CG2RC0 0.110 5 CD1 CG2R51 -0.150 6 HD1 HGR52 0.220 7 NE1 NG2R51 -0.510 8 HE1 HGP1 0.370 9 CE2 CG2RC0 0.240 10 CE3 CG2R61 -0.250 11 HE3 HGR61 0.170 12 CZ2 CG2R61 -0.270 13 HZ2 HGR61 0.160 14 CZ3 CG2R61 -0.200 15 HZ3 HGR61 0.140 16 CH2 CG2R61 -0.140 17 HH2 HGR61 0.140 18 [ bonds ] CB HB1 CB HB2 CB HB3 CG CB CD2 CG NE1 CD1 CZ2 CE2 CZ3 CH2 CD2 CE3 NE1 CE2 CD1 HD1 NE1 HE1 CE3 HE3 CZ3 HZ3 CH2 HH2 CZ2 HZ2 CD1 CG CE2 CD2 CH2 CZ2 CZ3 CE3 [ MMSM ] [ atoms ] C3 CG331 -0.050 0 H31 HGA3 0.090 1 H32 HGA3 0.090 2 H33 HGA3 0.090 3 S1 SG3O2 0.600 4 O11 OG2P1 -0.420 5 O12 OG2P1 -0.420 6 N2 NG311 -0.570 7 H21 HGP1 0.350 8 C4 CG331 -0.030 9 H41 HGA3 0.090 10 H42 HGA3 0.090 11 H43 HGA3 0.090 12 [ bonds ] C3 S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C4 C3 H31 C3 H32 C3 H33 C4 H41 C4 H42 C4 H43 [ MMST ] [ atoms ] S1 SG3O2 0.240 0 C2 CG331 0.050 1 H21 HGA3 0.090 2 H22 HGA3 0.090 3 H23 HGA3 0.090 4 O3 OG2P1 -0.320 5 O4 OG2P1 -0.320 6 O5 OG303 -0.240 7 C6 CG331 0.050 8 H61 HGA3 0.090 9 H62 HGA3 0.090 10 H63 HGA3 0.090 11 [ bonds ] S1 C2 C2 H21 C2 H22 C2 H23 S1 O3 S1 O4 S1 O5 O5 C6 C6 H61 C6 H62 C6 H63 [ MOBU ] [ atoms ] C1 CG2D1O -0.140 0 H11 HGA4 0.210 1 C2 CG2DC1 -0.300 2 H21 HGA4 0.230 3 O1 OG301 -0.280 4 C CG331 0.010 5 H1 HGA3 0.090 6 H2 HGA3 0.090 7 H3 HGA3 0.090 8 C3 CG2DC2 -0.150 9 H31 HGA4 0.150 10 C4 CG2DC3 -0.420 11 H41 HGA5 0.210 12 H42 HGA5 0.210 13 [ bonds ] C1 C2 C1 O1 O1 C C1 H11 C2 H21 C H1 C H2 C H3 C2 C3 C3 C4 C3 H31 C4 H41 C4 H42 [ impropers ] C1 C2 O1 H11 [ MOET ] [ atoms ] C1 CG2D2 -0.530 0 H11 HGA5 0.230 1 H12 HGA5 0.230 2 C2 CG2D1O -0.140 3 H21 HGA4 0.210 4 O3 OG301 -0.280 5 C4 CG331 0.010 6 H41 HGA3 0.090 7 H42 HGA3 0.090 8 H43 HGA3 0.090 9 [ bonds ] C1 C2 C2 O3 O3 C4 C1 H11 C1 H12 C2 H21 C4 H41 C4 H42 C4 H43 [ impropers ] C2 C1 O3 H21 [ MORP ] [ atoms ] O1 OG3C61 -0.280 0 C2 CG321 -0.040 1 H21 HGA2 0.090 2 H22 HGA2 0.090 3 C3 CG324 0.200 4 H31 HGA2 0.090 5 H32 HGA2 0.090 6 N4 NG3P2 -0.460 7 H41 HGP2 0.350 8 H42 HGP2 0.350 9 C5 CG324 0.200 10 H51 HGA2 0.090 11 H52 HGA2 0.090 12 C6 CG321 -0.040 13 H61 HGA2 0.090 14 H62 HGA2 0.090 15 [ bonds ] O1 C2 C2 C3 C3 N4 N4 C5 C5 C6 C6 O1 C2 H21 C2 H22 C3 H31 C3 H32 N4 H41 N4 H42 C5 H51 C5 H52 C6 H61 C6 H62 [ MPET ] [ atoms ] C1 CC33A -0.100 0 H11 HCA3A 0.090 1 H12 HCA3A 0.090 2 H13 HCA3A 0.090 3 O2 OC30A -0.340 4 C3 CC32A -0.010 5 H31 HCA2A 0.090 6 H32 HCA2A 0.090 7 C4 CC32A -0.180 8 H41 HCA2A 0.090 9 H42 HCA2A 0.090 10 C5 CC33A -0.270 11 H51 HCA3A 0.090 12 H52 HCA3A 0.090 13 H53 HCA3A 0.090 14 [ bonds ] C1 H11 C1 H12 C1 H13 C1 O2 O2 C3 C3 H31 C3 H32 C3 C4 C4 H41 C4 H42 C4 C5 C5 H51 C5 H52 C5 H53 [ MPRE ] [ atoms ] C1 CG331 -0.100 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 O2 OG301 -0.340 4 C3 CG321 -0.010 5 H31 HGA2 0.090 6 H32 HGA2 0.090 7 C4 CG321 -0.180 8 H41 HGA2 0.090 9 H42 HGA2 0.090 10 C5 CG331 -0.270 11 H51 HGA3 0.090 12 H52 HGA3 0.090 13 H53 HGA3 0.090 14 [ bonds ] C1 H11 C1 H12 C1 H13 C1 O2 O2 C3 C3 H31 C3 H32 C3 C4 C4 H41 C4 H42 C4 C5 C5 H51 C5 H52 C5 H53 [ MPRO ] [ atoms ] C1 CG321 -0.220 0 C CG2O2 0.900 1 OM OG302 -0.490 2 C2 CG331 -0.010 3 O OG2D1 -0.630 4 H12 HGA2 0.090 5 H13 HGA2 0.090 6 H21 HGA3 0.090 7 H22 HGA3 0.090 8 H23 HGA3 0.090 9 C11 CG331 -0.270 10 H111 HGA3 0.090 11 H112 HGA3 0.090 12 H113 HGA3 0.090 13 [ bonds ] C1 C C OM C O OM C2 C1 C11 C1 H12 C1 H13 C11 H111 C11 H112 C11 H113 C2 H21 C2 H22 C2 H23 [ impropers ] C C1 O OM [ MP_0 ] [ atoms ] C1 CG331 -0.170 0 O1 OG303 -0.560 1 P1 PG0 1.500 2 O2 OG311 -0.620 3 O3 OG311 -0.620 4 O4 OG2P1 -0.640 5 H11 HGA3 0.090 6 H12 HGA3 0.090 7 H13 HGA3 0.090 8 H2 HGP1 0.420 9 H3 HGP1 0.420 10 [ bonds ] P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 C1 H11 C1 H12 C1 H13 O2 H2 O3 H3 [ MP_1 ] [ atoms ] C1 CG331 -0.170 0 O1 OG303 -0.620 1 P1 PG1 1.500 2 O2 OG311 -0.670 3 O3 OG2P1 -0.820 4 O4 OG2P1 -0.820 5 H11 HGA3 0.090 6 H12 HGA3 0.090 7 H13 HGA3 0.090 8 H2 HGP1 0.330 9 [ bonds ] P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 C1 H11 C1 H12 C1 H13 O2 H2 [ MP_2 ] [ atoms ] P1 PG2 1.100 0 O1 OG303 -0.400 1 O2 OG2P1 -0.900 2 O3 OG2P1 -0.900 3 O4 OG2P1 -0.900 4 C1 CG331 -0.270 5 H11 HGA3 0.090 6 H12 HGA3 0.090 7 H13 HGA3 0.090 8 [ bonds ] P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 C1 H11 C1 H12 C1 H13 [ MRDN ] [ atoms ] S1 SG311 -0.140 0 C2 CG2R53 0.260 1 S2 SG2D1 -0.270 2 N3 NG2R53 -0.250 3 H3 HGP1 0.320 4 C4 CG2R53 0.290 5 O4 OG2D1 -0.390 6 C5 CG252O 0.100 7 C6 CG2DC3 -0.490 8 H61 HGA5 0.240 9 H62 HGA5 0.330 10 [ bonds ] S1 C2 C2 N3 N3 C4 C4 C5 C5 S1 C2 S2 N3 H3 C4 O4 C5 C6 C6 H61 C6 H62 [ impropers ] C2 N3 S2 S1 C4 C5 N3 O4 [ MRIBOL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC312 0.140 9 H3 HCA1 0.090 10 O3 OC311 -0.650 11 HO3 HCP1 0.420 12 C4 CC312 0.140 13 H4 HCA1 0.090 14 O4 OC311 -0.650 15 HO4 HCP1 0.420 16 C5 CC322 0.050 17 H51 HCA2 0.090 18 H52 HCA2 0.090 19 O5 OC311 -0.650 20 HO5 HCP1 0.420 21 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H51 C5 O5 O5 HO5 C5 H52 [ MSAM ] [ atoms ] C3 CG331 -0.070 0 H31 HGA3 0.090 1 H32 HGA3 0.090 2 H33 HGA3 0.090 3 S1 SG3O2 0.650 4 O11 OG2P1 -0.420 5 O12 OG2P1 -0.420 6 N2 NG321 -0.770 7 H21 HGP1 0.380 8 H22 HGP1 0.380 9 [ bonds ] C3 S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 H22 C3 H31 C3 H32 C3 H33 [ MSMT ] [ atoms ] S1 SG3O2 0.220 0 N2 NG321 -0.460 1 H21 HGP1 0.350 2 H22 HGP1 0.350 3 O11 OG2P1 -0.280 4 O12 OG2P1 -0.280 5 O3 OG303 -0.240 6 C4 CG331 0.070 7 H41 HGA3 0.090 8 H42 HGA3 0.090 9 H43 HGA3 0.090 10 [ bonds ] S1 N2 N2 H21 N2 H22 S1 O11 S1 O12 S1 O3 O3 C4 C4 H41 C4 H42 C4 H43 [ MSNA ] [ atoms ] S SG3O1 0.730 0 O1 OG2P1 -0.550 1 O2 OG2P1 -0.550 2 O3 OG2P1 -0.550 3 C1 CG331 -0.350 4 H11 HGA3 0.090 5 H12 HGA3 0.090 6 H13 HGA3 0.090 7 [ bonds ] S O1 S O2 S O3 S C1 C1 H11 C1 H12 C1 H13 [ MSO4 ] [ atoms ] S SG3O1 1.330 0 OS1 OG303 -0.280 1 OS2 OG2P1 -0.650 2 OS3 OG2P1 -0.650 3 OS4 OG2P1 -0.650 4 C1 CG331 -0.370 5 H11 HGA3 0.090 6 H12 HGA3 0.090 7 H13 HGA3 0.090 8 [ bonds ] S OS1 S OS2 S OS3 S OS4 OS1 C1 C1 H11 C1 H12 C1 H13 [ MTDO ] [ atoms ] S1 SG311 -0.150 0 C2 CG2R53 0.420 1 O2 OG2D1 -0.460 2 N3 NG2R53 -0.360 3 H3 HGP1 0.440 4 C4 CG2R53 0.260 5 O4 OG2D1 -0.450 6 C5 CG252O 0.220 7 C6 CG2DC3 -0.580 8 H61 HGA5 0.330 9 H62 HGA5 0.330 10 [ bonds ] S1 C2 C2 N3 N3 C4 C4 C5 C5 S1 C2 O2 N3 H3 C4 O4 C5 C6 C6 H61 C6 H62 [ impropers ] C2 N3 O2 S1 C4 C5 N3 O4 [ MXYL ] [ atoms ] CG CG2R61 -0.115 0 HG HGR61 0.115 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 0.000 4 CE1 CG2R61 -0.115 5 HE1 HGR61 0.115 6 CE2 CG2R61 -0.115 7 HE2 HGR61 0.115 8 CZ CG2R61 0.000 9 C1 CG331 -0.270 10 H11 HGA3 0.090 11 H12 HGA3 0.090 12 H13 HGA3 0.090 13 C2 CG331 -0.270 14 H21 HGA3 0.090 15 H22 HGA3 0.090 16 H23 HGA3 0.090 17 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 CG HG CD1 HD1 CD2 C2 CE1 HE1 CE2 HE2 CZ C1 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 [ MXYLOL ] [ atoms ] C1 CC322 0.050 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC312 0.140 5 H2 HCA1 0.090 6 O2 OC311 -0.650 7 HO2 HCP1 0.420 8 C3 CC312 0.140 9 H3 HCA1 0.090 10 O3 OC311 -0.650 11 HO3 HCP1 0.420 12 C4 CC312 0.140 13 H4 HCA1 0.090 14 O4 OC311 -0.650 15 HO4 HCP1 0.420 16 C5 CC322 0.050 17 H51 HCA2 0.090 18 H52 HCA2 0.090 19 O5 OC311 -0.650 20 HO5 HCP1 0.420 21 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H51 C5 O5 O5 HO5 C5 H52 [ NAD ] [ atoms ] AC4' CG3C51 0.110 0 AH4' HGA1 0.090 1 AO4' OG3C51 -0.400 2 AC1' CG3C51 0.110 3 AH1' HGA1 0.090 4 AC5 CG2RC0 0.280 5 AN7 NG2R50 -0.710 6 AC8 CG2R53 0.340 7 AH8 HGR52 0.120 8 AN9 NG2R51 -0.050 9 AN1 NG2R62 -0.740 10 AC2 CG2R64 0.500 11 AH2 HGR62 0.130 12 AN3 NG2R62 -0.750 13 AC4 CG2RC0 0.430 14 AC6 CG2R64 0.460 15 AN6 NG2S3 -0.770 16 AH61 HGP4 0.380 17 AH62 HGP4 0.380 18 AC2' CG3C51 0.140 19 AH2' HGA1 0.090 20 AO2' OG311 -0.650 21 AH2T HGP1 0.420 22 AC3' CG3C51 0.140 23 AH3' HGA1 0.090 24 AO3' OG311 -0.650 25 AH3T HGP1 0.420 26 AC5' CG321 -0.080 27 AH5' HGA2 0.090 28 AH5S HGA2 0.090 29 AP PG1 1.500 30 AO1 OG2P1 -0.820 31 AO2 OG2P1 -0.820 32 AO5' OG303 -0.620 33 O3 OG304 -0.680 34 NP PG1 1.500 35 NO1 OG2P1 -0.820 36 NO2 OG2P1 -0.820 37 NO5' OG303 -0.620 38 NC5' CG321 -0.080 39 NH5S HGA2 0.090 40 NH5' HGA2 0.090 41 NC2' CG3C51 0.140 42 NH2' HGA1 0.090 43 NO2' OG311 -0.650 44 NH2T HGP1 0.420 45 NC3' CG3C51 0.140 46 NH3' HGA1 0.090 47 NO3' OG311 -0.650 48 NH3T HGP1 0.420 49 NC1' CG3C53 0.110 50 NH1' HGA1 0.090 51 NC4' CG3C51 0.110 52 NH4' HGA1 0.090 53 NO4' OG3C51 -0.400 54 NN1 NG2R61 -0.070 55 NC6 CG2R62 0.160 56 NH6 HGR63 0.190 57 NC5 CG2R62 -0.100 58 NH5 HGR63 0.160 59 NC4 CG2R62 -0.050 60 NH4 HGR63 0.160 61 NC3 CG2R62 0.050 62 NC2 CG2R62 0.180 63 NH2 HGR63 0.160 64 NC7 CG2O1 0.680 65 NO7 OG2D1 -0.400 66 NN7 NG2S2 -0.820 67 NH71 HGP1 0.340 68 NH72 HGP1 0.360 69 [ bonds ] AN1 AC2 AN3 AC4 AC5 AC6 AC6 AN6 AC5 AN7 AC8 AN9 AN9 AC4 AC2 AH2 AN6 AH61 AN6 AH62 AC8 AH8 AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC1' AH1' AC2' AO2' AO2' AH2T AC2' AH2' AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5' AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1 AP AO2 AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' NC5' NH5S NC5' NH5' NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T NC3' NH3' NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2 NC3 NC4 NC5 NC6 NC2 NH2 NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71 NN7 NH72 NC4 NH4 NC5 NH5 NC6 NH6 AC6 AN1 AC2 AN3 AC4 AC5 AN7 AC8 NC2 NC3 NC4 NC5 NC6 NN1 [ impropers ] AC6 AC5 AN1 AN6 AN6 AH62 AH61 AC6 NC7 NC3 NN7 NO7 [ NADE ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C51 0.110 1 H12' HGA1 0.090 2 C4' CG3C51 0.110 3 H42' HGA1 0.090 4 C5 CG2RC0 0.300 5 N7 NG2R50 -0.690 6 C8 CG2R53 0.340 7 H8 HGR52 0.100 8 N9 NG2R51 -0.060 9 N1 NG2R62 -0.740 10 C2 CG2R64 0.500 11 H2 HGR62 0.130 12 N3 NG2R62 -0.750 13 C4 CG2RC0 0.430 14 C6 CG2R64 0.440 15 N6 NG2S3 -0.750 16 H61 HGP4 0.380 17 H62 HGP4 0.370 18 C2' CG3C52 -0.180 19 H21' HGA2 0.090 20 H22' HGA2 0.090 21 C3' CG3C51 0.010 22 H31' HGA1 0.090 23 O3' OG303 -0.570 24 P PG1 1.500 25 O1P OG2P1 -0.780 26 O2P OG2P1 -0.780 27 O3P OG303 -0.570 28 C3T CG331 -0.170 29 H3T1 HGA3 0.090 30 H3T2 HGA3 0.090 31 H3T3 HGA3 0.090 32 C5' CG321 0.050 33 H51' HGA2 0.090 34 H52' HGA2 0.090 35 H5T HGP1 0.420 36 O5' OG311 -0.650 37 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' O3' P P O1P P O2P P O3P O3P C3T C3T H3T1 C3T H3T2 C3T H3T3 C4' C5' C5' H51' C5' H52' C5' O5' O5' H5T C1' N9 N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2 N1 C6 C2 N3 C4 C5 N7 C8 [ impropers ] C6 C5 N1 N6 N6 H62 H61 C6 [ NADH ] [ atoms ] AC4' CG3C51 0.110 0 AH4' HGA1 0.090 1 AO4' OG3C51 -0.400 2 AC1' CG3C51 0.110 3 AH1' HGA1 0.090 4 AC5 CG2RC0 0.280 5 AN7 NG2R50 -0.710 6 AC8 CG2R53 0.340 7 AH8 HGR52 0.120 8 AN9 NG2R51 -0.050 9 AN1 NG2R62 -0.740 10 AC2 CG2R64 0.500 11 AH2 HGR62 0.130 12 AN3 NG2R62 -0.750 13 AC4 CG2RC0 0.430 14 AC6 CG2R64 0.460 15 AN6 NG2S3 -0.770 16 AH61 HGP4 0.380 17 AH62 HGP4 0.380 18 AC2' CG3C51 0.140 19 AH2' HGA1 0.090 20 AO2' OG311 -0.650 21 AH2T HGP1 0.420 22 AC3' CG3C51 0.140 23 AH3' HGA1 0.090 24 AO3' OG311 -0.650 25 AH3T HGP1 0.420 26 AC5' CG321 -0.080 27 AH5' HGA2 0.090 28 AH5S HGA2 0.090 29 AP PG1 1.500 30 AO1 OG2P1 -0.820 31 AO2 OG2P1 -0.820 32 AO5' OG303 -0.620 33 O3 OG304 -0.680 34 NP PG1 1.500 35 NO1 OG2P1 -0.820 36 NO2 OG2P1 -0.820 37 NO5' OG303 -0.620 38 NC5' CG321 -0.080 39 NH5S HGA2 0.090 40 NH5' HGA2 0.090 41 NC2' CG3C51 0.140 42 NH2' HGA1 0.090 43 NO2' OG311 -0.650 44 NH2T HGP1 0.420 45 NC3' CG3C51 0.140 46 NH3' HGA1 0.090 47 NO3' OG311 -0.650 48 NH3T HGP1 0.420 49 NC1' CG3C51 0.110 50 NH1' HGA1 0.090 51 NC4' CG3C51 0.110 52 NH4' HGA1 0.090 53 NO4' OG3C51 -0.400 54 NN1 NG301 -0.270 55 NC6 CG2D1O -0.060 56 NH6 HGA4 0.170 57 NC5 CG2D1 -0.180 58 NH5 HGA4 0.140 59 NC4 CG321 -0.280 60 NH4 HGA2 0.090 61 NH42 HGA2 0.090 62 NC3 CG2DC1 0.360 63 NC2 CG2D1O -0.100 64 NH2 HGA4 0.140 65 NC7 CG2O1 0.550 66 NO7 OG2D1 -0.510 67 NN7 NG2S2 -0.720 68 NH71 HGP1 0.260 69 NH72 HGP1 0.320 70 [ bonds ] AN1 AC2 AN3 AC4 AC5 AC6 AC6 AN6 AC5 AN7 AC8 AN9 AN9 AC4 AC2 AH2 AN6 AH61 AN6 AH62 AC8 AH8 AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC1' AH1' AC2' AO2' AO2' AH2T AC2' AH2' AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5' AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1 AP AO2 AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' NC5' NH5S NC5' NH5' NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T NC3' NH3' NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2 NC3 NC4 NC4 NC5 NC6 NN1 NC2 NH2 NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71 NN7 NH72 NC4 NH4 NC4 NH42 NC5 NH5 NC6 NH6 AC6 AN1 AC2 AN3 AC4 AC5 AN7 AC8 NC2 NC3 NC5 NC6 [ impropers ] AC6 AC5 AN1 AN6 AN6 AH62 AH61 AC6 NC6 NC5 NN1 NH6 NC2 NC3 NN1 NH2 NC7 NC3 NN7 NO7 [ NADP ] [ atoms ] AC4' CG3C51 0.110 0 AH4' HGA1 0.090 1 AO4' OG3C51 -0.400 2 AC1' CG3C51 0.110 3 AH1' HGA1 0.090 4 AC5 CG2RC0 0.280 5 AN7 NG2R50 -0.710 6 AC8 CG2R53 0.340 7 AH8 HGR52 0.120 8 AN9 NG2R51 -0.050 9 AN1 NG2R62 -0.740 10 AC2 CG2R64 0.500 11 AH2 HGR62 0.130 12 AN3 NG2R62 -0.750 13 AC4 CG2RC0 0.430 14 AC6 CG2R64 0.460 15 AN6 NG2S3 -0.770 16 AH61 HGP4 0.380 17 AH62 HGP4 0.380 18 AC2' CG3C51 0.010 19 AH2' HGA1 0.090 20 AO2' OG303 -0.620 21 AP2 PG1 1.500 22 AO1P OG2P1 -0.820 23 AO2P OG2P1 -0.820 24 AO2T OG311 -0.670 25 AH2T HGP1 0.330 26 AC3' CG3C51 0.140 27 AH3' HGA1 0.090 28 AO3' OG311 -0.650 29 AH3T HGP1 0.420 30 AC5' CG321 -0.080 31 AH5' HGA2 0.090 32 AH5S HGA2 0.090 33 AP PG1 1.500 34 AO1 OG2P1 -0.820 35 AO2 OG2P1 -0.820 36 AO5' OG303 -0.620 37 O3 OG304 -0.680 38 NP PG1 1.500 39 NO1 OG2P1 -0.820 40 NO2 OG2P1 -0.820 41 NO5' OG303 -0.620 42 NC5' CG321 -0.080 43 NH5S HGA2 0.090 44 NH5' HGA2 0.090 45 NC2' CG3C51 0.140 46 NH2' HGA1 0.090 47 NO2' OG311 -0.650 48 NH2T HGP1 0.420 49 NC3' CG3C51 0.140 50 NH3' HGA1 0.090 51 NO3' OG311 -0.650 52 NH3T HGP1 0.420 53 NC1' CG3C53 0.110 54 NH1' HGA1 0.090 55 NC4' CG3C51 0.110 56 NH4' HGA1 0.090 57 NO4' OG3C51 -0.400 58 NN1 NG2R61 -0.070 59 NC6 CG2R62 0.160 60 NH6 HGR63 0.190 61 NC5 CG2R62 -0.100 62 NH5 HGR63 0.160 63 NC4 CG2R62 -0.050 64 NH4 HGR63 0.160 65 NC3 CG2R62 0.050 66 NC2 CG2R62 0.180 67 NH2 HGR63 0.160 68 NC7 CG2O1 0.680 69 NO7 OG2D1 -0.400 70 NN7 NG2S2 -0.820 71 NH71 HGP1 0.340 72 NH72 HGP1 0.360 73 [ bonds ] AN1 AC2 AN3 AC4 AC5 AC6 AC6 AN6 AC5 AN7 AC8 AN9 AN9 AC4 AC2 AH2 AN6 AH61 AN6 AH62 AC8 AH8 AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC1' AH1' AC2' AO2' AO2' AP2 AC2' AH2' AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5' AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1 AP AO2 AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' NC5' NH5S NC5' NH5' NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T NC3' NH3' NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2 NC3 NC4 NC5 NC6 NC2 NH2 NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71 NN7 NH72 NC4 NH4 NC5 NH5 NC6 NH6 AP2 AO1P AP2 AO2P AP2 AO2T AO2T AH2T AC6 AN1 AC2 AN3 AC4 AC5 AN7 AC8 NC2 NC3 NC4 NC5 NC6 NN1 [ impropers ] AC6 AC5 AN1 AN6 AN6 AH62 AH61 AC6 NC7 NC3 NN7 NO7 [ NAFT ] [ atoms ] C1 CG2R61 -0.115 0 H1 HGR61 0.115 1 C2 CG2R61 -0.115 2 H2 HGR61 0.115 3 C3 CG2R61 -0.115 4 H3 HGR61 0.115 5 C4 CG2R61 -0.115 6 H4 HGR61 0.115 7 C5 CG2R61 0.000 8 C6 CG2R61 -0.115 9 H6 HGR61 0.115 10 C7 CG2R61 -0.115 11 H7 HGR61 0.115 12 C8 CG2R61 -0.115 13 H8 HGR61 0.115 14 C9 CG2R61 -0.115 15 H9 HGR61 0.115 16 C10 CG2R61 0.000 17 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C5 C10 C1 C10 C1 H1 C2 H2 C3 H3 C4 H4 C6 H6 C7 H7 C8 H8 C9 H9 [ NC4 ] [ atoms ] N NG3P0 -0.600 0 C1 CG334 -0.350 1 C2 CG334 -0.350 2 C3 CG334 -0.350 3 C4 CG334 -0.350 4 H11 HGP5 0.250 5 H12 HGP5 0.250 6 H13 HGP5 0.250 7 H21 HGP5 0.250 8 H22 HGP5 0.250 9 H23 HGP5 0.250 10 H31 HGP5 0.250 11 H32 HGP5 0.250 12 H33 HGP5 0.250 13 H41 HGP5 0.250 14 H42 HGP5 0.250 15 H43 HGP5 0.250 16 [ bonds ] N C1 N C2 N C3 N C4 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 C3 H31 C3 H32 C3 H33 C4 H41 C4 H42 C4 H43 [ NC5 ] [ atoms ] N NG3P0 -0.600 0 C1 CG324 -0.100 1 C2 CG334 -0.350 2 C3 CG334 -0.350 3 C4 CG334 -0.350 4 H11 HGP5 0.250 5 H12 HGP5 0.250 6 H21 HGP5 0.250 7 H22 HGP5 0.250 8 H23 HGP5 0.250 9 H31 HGP5 0.250 10 H32 HGP5 0.250 11 H33 HGP5 0.250 12 H41 HGP5 0.250 13 H42 HGP5 0.250 14 H43 HGP5 0.250 15 C5 CG331 -0.270 16 H51 HGA3 0.090 17 H52 HGA3 0.090 18 H53 HGA3 0.090 19 [ bonds ] N C1 N C2 N C3 N C4 C1 H11 C1 H12 C1 C5 C2 H21 C2 H22 C2 H23 C3 H31 C3 H32 C3 H33 C4 H41 C4 H42 C4 H43 C5 H51 C5 H52 C5 H53 [ NDPH ] [ atoms ] AC4' CG3C51 0.110 0 AH4' HGA1 0.090 1 AO4' OG3C51 -0.400 2 AC1' CG3C51 0.110 3 AH1' HGA1 0.090 4 AC5 CG2RC0 0.280 5 AN7 NG2R50 -0.710 6 AC8 CG2R53 0.340 7 AH8 HGR52 0.120 8 AN9 NG2R51 -0.050 9 AN1 NG2R62 -0.740 10 AC2 CG2R64 0.500 11 AH2 HGR62 0.130 12 AN3 NG2R62 -0.750 13 AC4 CG2RC0 0.430 14 AC6 CG2R64 0.460 15 AN6 NG2S3 -0.770 16 AH61 HGP4 0.380 17 AH62 HGP4 0.380 18 AC2' CG3C51 0.010 19 AH2' HGA1 0.090 20 AO2' OG303 -0.620 21 AP2 PG1 1.500 22 AO1P OG2P1 -0.820 23 AO2P OG2P1 -0.820 24 AO2T OG311 -0.670 25 AH2T HGP1 0.330 26 AC3' CG3C51 0.140 27 AH3' HGA1 0.090 28 AO3' OG311 -0.650 29 AH3T HGP1 0.420 30 AC5' CG321 -0.080 31 AH5' HGA2 0.090 32 AH5S HGA2 0.090 33 AP PG1 1.500 34 AO1 OG2P1 -0.820 35 AO2 OG2P1 -0.820 36 AO5' OG303 -0.620 37 O3 OG304 -0.680 38 NP PG1 1.500 39 NO1 OG2P1 -0.820 40 NO2 OG2P1 -0.820 41 NO5' OG303 -0.620 42 NC5' CG321 -0.080 43 NH5S HGA2 0.090 44 NH5' HGA2 0.090 45 NC2' CG3C51 0.140 46 NH2' HGA1 0.090 47 NO2' OG311 -0.650 48 NH2T HGP1 0.420 49 NC3' CG3C51 0.140 50 NH3' HGA1 0.090 51 NO3' OG311 -0.650 52 NH3T HGP1 0.420 53 NC1' CG3C51 0.110 54 NH1' HGA1 0.090 55 NC4' CG3C51 0.110 56 NH4' HGA1 0.090 57 NO4' OG3C51 -0.400 58 NN1 NG301 -0.270 59 NC6 CG2D1O -0.060 60 NH6 HGA4 0.170 61 NC5 CG2D1 -0.180 62 NH5 HGA4 0.140 63 NC4 CG321 -0.280 64 NH4 HGA2 0.090 65 NH42 HGA2 0.090 66 NC3 CG2DC1 0.360 67 NC2 CG2D1O -0.100 68 NH2 HGA4 0.140 69 NC7 CG2O1 0.550 70 NO7 OG2D1 -0.510 71 NN7 NG2S2 -0.720 72 NH71 HGP1 0.260 73 NH72 HGP1 0.320 74 [ bonds ] AN1 AC2 AN3 AC4 AC5 AC6 AC6 AN6 AC5 AN7 AC8 AN9 AN9 AC4 AC2 AH2 AN6 AH61 AN6 AH62 AC8 AH8 AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' AO4' AC1' AC1' AH1' AC2' AO2' AO2' AP2 AC2' AH2' AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5' AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1 AP AO2 AP O3 O3 NP NP NO1 NP NO2 NP NO5' NO5' NC5' NC5' NH5S NC5' NH5' NC5' NC4' NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T NC3' NH3' NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2 NC3 NC4 NC4 NC5 NC6 NN1 NC2 NH2 NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71 NN7 NH72 NC4 NH4 NC4 NH42 NC5 NH5 NC6 NH6 AP2 AO1P AP2 AO2P AP2 AO2T AO2T AH2T AC6 AN1 AC2 AN3 AC4 AC5 AN7 AC8 NC2 NC3 NC5 NC6 [ impropers ] AC6 AC5 AN1 AN6 AN6 AH62 AH61 AC6 NC6 NC5 NN1 NH6 NC2 NC3 NN1 NH2 NC7 NC3 NN7 NO7 [ NEOP ] [ atoms ] CT CC30A 0.000 0 c1 CC33A -0.270 1 h11 HCA3A 0.090 2 h12 HCA3A 0.090 3 h13 HCA3A 0.090 4 c2 CC33A -0.270 5 h21 HCA3A 0.090 6 h22 HCA3A 0.090 7 h23 HCA3A 0.090 8 c3 CC33A -0.270 9 h31 HCA3A 0.090 10 h32 HCA3A 0.090 11 h33 HCA3A 0.090 12 c4 CC33A -0.270 13 h41 HCA3A 0.090 14 h42 HCA3A 0.090 15 h43 HCA3A 0.090 16 [ bonds ] ct c1 ct c2 ct c3 ct c4 c1 h11 c1 h12 c1 h13 c2 h21 c2 h22 c2 h23 c3 h31 c3 h32 c3 h33 c4 h41 c4 h42 c4 h43 [ NIC ] [ atoms ] H1 HGP2 0.450 0 N2 NG2R61 -0.520 1 C3 CG2R62 0.160 2 H4 HGR63 0.190 3 C5 CG2R62 -0.100 4 H6 HGR63 0.160 5 C7 CG2R62 -0.050 6 H8 HGR63 0.160 7 C9 CG2R62 0.050 8 C10 CG2R62 0.180 9 H11 HGR63 0.160 10 C12 CG2O1 0.680 11 O13 OG2D1 -0.400 12 N14 NG2S2 -0.820 13 H15 HGP1 0.340 14 H16 HGP1 0.360 15 [ bonds ] N2 H1 C3 H4 C3 C5 C5 H6 C7 H8 C7 C9 N2 C10 C10 H11 C9 C12 C12 N14 N14 H15 N14 H16 C12 O13 C9 C10 C5 C7 N2 C3 [ impropers ] C12 C9 N14 O13 [ NICH ] [ atoms ] H1 HGPAM1 0.420 0 N2 NG311 -0.690 1 C3 CG2D1O -0.060 2 H4 HGA4 0.170 3 C5 CG2D1 -0.180 4 H6 HGA4 0.140 5 C7 CG321 -0.280 6 H8 HGA2 0.090 7 H17 HGA2 0.090 8 C10 CG2D1O -0.100 9 H11 HGA4 0.140 10 C9 CG2DC1 0.360 11 C12 CG2O1 0.550 12 O13 OG2D1 -0.510 13 N14 NG2S2 -0.720 14 H15 HGP1 0.260 15 H16 HGP1 0.320 16 [ bonds ] N2 H1 N2 C3 C3 H4 C5 H6 C5 C7 C7 H8 C7 H17 C7 C9 N2 C10 C10 H11 C9 C12 C12 N14 N14 H15 N14 H16 C12 O13 C9 C10 C3 C5 [ impropers ] C3 C5 N2 H4 C10 C9 N2 H11 C12 C9 N14 O13 [ NIME ] [ atoms ] C1 CG334 0.200 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 N2 NG2O1 0.110 4 O21 OG2N1 -0.290 5 O22 OG2N1 -0.290 6 [ bonds ] C1 H11 C1 H12 C1 H13 C1 N2 N2 O21 N2 O22 [ impropers ] N2 O21 O22 C1 [ NIPR ] [ atoms ] C1 CG324 0.260 0 H11 HGA2 0.090 1 H12 HGA2 0.090 2 N1 NG2O1 0.140 3 O11 OG2N1 -0.290 4 O12 OG2N1 -0.290 5 C2 CG321 -0.180 6 H21 HGA2 0.090 7 H22 HGA2 0.090 8 C3 CG331 -0.270 9 H31 HGA3 0.090 10 H32 HGA3 0.090 11 H33 HGA3 0.090 12 [ bonds ] C1 H11 C1 H12 C1 N1 C1 C2 N1 O11 N1 O12 C2 H21 C2 H22 C2 C3 C3 H31 C3 H32 C3 H33 [ impropers ] N1 O11 O12 C1 [ NITB ] [ atoms ] C1 CG2R61 -0.180 0 H1 HGR61 0.160 1 C2 CG2R61 -0.115 2 H2 HGR61 0.115 3 C3 CG2R61 -0.115 4 H3 HGR61 0.115 5 C4 CG2R61 -0.115 6 H4 HGR61 0.115 7 C5 CG2R61 -0.180 8 H5 HGR61 0.160 9 C6 CG2R61 0.320 10 N6 NG2O1 0.400 11 O6A OG2N1 -0.340 12 O6B OG2N1 -0.340 13 [ bonds ] C1 H1 C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 C6 C1 C6 N6 N6 O6A N6 O6B [ NORB ] [ atoms ] C1 CG3RC1 -0.090 0 H1 HGA1 0.090 1 C2 CG3C52 -0.180 2 H21 HGA2 0.090 3 H22 HGA2 0.090 4 C3 CG3C52 -0.180 5 H31 HGA2 0.090 6 H32 HGA2 0.090 7 C4 CG3RC1 -0.090 8 H4 HGA1 0.090 9 C5 CG3C52 -0.180 10 H51 HGA2 0.090 11 H52 HGA2 0.090 12 C6 CG3C52 -0.180 13 H61 HGA2 0.090 14 H62 HGA2 0.090 15 C7 CG3C52 -0.180 16 H71 HGA2 0.090 17 H72 HGA2 0.090 18 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 C1 C7 C7 C4 C1 H1 C4 H4 C7 H71 C7 H72 C2 H21 C2 H22 C3 H31 C3 H32 C5 H51 C5 H52 C6 H61 C6 H62 [ NTHY ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C51 0.110 1 H12' HGA1 0.090 2 C4' CG3C51 0.110 3 H42' HGA1 0.090 4 N1 NG2R61 -0.340 5 C6 CG2R62 0.170 6 H6 HGR62 0.170 7 C2 CG2R63 0.510 8 O2 OG2D4 -0.410 9 N3 NG2R61 -0.460 10 H3 HGP1 0.360 11 C4 CG2R63 0.500 12 O4 OG2D4 -0.450 13 C5 CG2R62 -0.150 14 C5M CG331 -0.110 15 H51 HGA3 0.070 16 H52 HGA3 0.070 17 H53 HGA3 0.070 18 C2' CG3C52 -0.180 19 H21' HGA2 0.090 20 H22' HGA2 0.090 21 C3' CG3C51 0.010 22 H31' HGA1 0.090 23 O3' OG303 -0.570 24 P PG1 1.500 25 O1P OG2P1 -0.780 26 O2P OG2P1 -0.780 27 O3P OG303 -0.570 28 C3T CG331 -0.170 29 H3T1 HGA3 0.090 30 H3T2 HGA3 0.090 31 H3T3 HGA3 0.090 32 C5' CG321 0.050 33 H51' HGA2 0.090 34 H52' HGA2 0.090 35 H5T HGP1 0.420 36 O5' OG311 -0.650 37 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' O3' P P O1P P O2P P O3P O3P C3T C3T H3T1 C3T H3T2 C3T H3T3 C4' C5' C5' H51' C5' H52' C5' O5' O5' H5T C1' N1 N1 C2 N1 C6 C2 N3 N3 H3 N3 C4 C4 C5 C5 C5M C6 H6 C5M H51 C5M H52 C5M H53 C2 O2 C4 O4 C5 C6 [ impropers ] C2 N1 N3 O2 C4 C5 N3 O4 [ NUCL ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C51 0.110 1 H12' HGA1 0.090 2 C4' CG3C51 0.110 3 H42' HGA1 0.090 4 CG CG2R51 -0.050 5 HG HGR52 0.090 6 CD2 CG2R51 0.220 7 HD2 HGR52 0.100 8 ND1 NG2R51 -0.040 9 CE1 CG2R53 0.250 10 HE1 HGR52 0.130 11 NE2 NG2R50 -0.700 12 C2' CG3C52 -0.180 13 H21' HGA2 0.090 14 H22' HGA2 0.090 15 C3' CG3C51 0.010 16 H31' HGA1 0.090 17 O3' OG303 -0.570 18 P PG1 1.500 19 O1P OG2P1 -0.780 20 O2P OG2P1 -0.780 21 O3P OG303 -0.570 22 C3T CG331 -0.170 23 H3T1 HGA3 0.090 24 H3T2 HGA3 0.090 25 H3T3 HGA3 0.090 26 C5' CG321 0.050 27 H51' HGA2 0.090 28 H52' HGA2 0.090 29 H5T HGP1 0.420 30 O5' OG311 -0.650 31 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' O3' P P O1P P O2P P O3P O3P C3T C3T H3T1 C3T H3T2 C3T H3T3 C4' C5' C5' H51' C5' H52' C5' O5' O5' H5T C1' ND1 ND1 CE1 NE2 CD2 CG ND1 CE1 HE1 CD2 HD2 CG HG CG CD2 CE1 NE2 [ NUSA ] [ atoms ] O4' OG3C51 -0.400 0 C4' CG3C51 0.110 1 H42' HGA1 0.090 2 C1' CG3C51 0.110 3 H12' HGA1 0.090 4 C2' CG3C52 -0.180 5 H21' HGA2 0.090 6 H22' HGA2 0.090 7 C5 CG2RC0 0.280 8 N7 NG2R50 -0.710 9 C8 CG2R53 0.340 10 H8 HGR52 0.120 11 N9 NG2R51 -0.050 12 N1 NG2R62 -0.740 13 C2 CG2R64 0.500 14 H2 HGR62 0.130 15 N3 NG2R62 -0.750 16 C4 CG2RC0 0.430 17 C6 CG2R64 0.460 18 N6 NG2S3 -0.770 19 H61 HGP4 0.380 20 H62 HGP4 0.380 21 H31' HGA1 0.090 22 C3' CG3C51 0.140 23 O3' OG311 -0.650 24 H32' HGP1 0.420 25 C5' CG321 0.050 26 H51' HGA2 0.090 27 H52' HGA2 0.090 28 O5' OG311 -0.650 29 H5T HGP1 0.420 30 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' C5' H51' C5' H52' C5' O5' O5' H5T O3' H32' C1' N9 N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2 N1 C6 C2 N3 C4 C5 N7 C8 [ impropers ] C6 C5 N1 N6 N6 H62 H61 C6 [ NUSC ] [ atoms ] O4' OG3C51 -0.400 0 C4' CG3C51 0.110 1 H42' HGA1 0.090 2 C1' CG3C51 0.110 3 H12' HGA1 0.090 4 C2' CG3C52 -0.180 5 H21' HGA2 0.090 6 H22' HGA2 0.090 7 N1 NG2R61 -0.130 8 C6 CG2R62 0.050 9 H6 HGR62 0.170 10 C2 CG2R63 0.520 11 O2 OG2D4 -0.490 12 N3 NG2R62 -0.660 13 C4 CG2R64 0.650 14 N4 NG2S3 -0.750 15 H41 HGP4 0.370 16 H42 HGP4 0.330 17 C5 CG2R62 -0.130 18 H5 HGR62 0.070 19 H31' HGA1 0.090 20 C3' CG3C51 0.140 21 O3' OG311 -0.650 22 H32' HGP1 0.420 23 C5' CG321 0.050 24 H51' HGA2 0.090 25 H52' HGA2 0.090 26 O5' OG311 -0.650 27 H5T HGP1 0.420 28 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' C5' H51' C5' H52' C5' O5' O5' H5T O3' H32' C1' N1 N1 C2 N1 C6 C4 N4 N4 H41 N4 H42 C2 N3 C4 C5 C5 H5 C6 H6 C2 O2 C5 C6 N3 C4 [ impropers ] C4 C5 N3 N4 C2 N1 N3 O2 N4 H42 H41 C4 [ NUSG ] [ atoms ] O4' OG3C51 -0.400 0 C4' CG3C51 0.110 1 H42' HGA1 0.090 2 C1' CG3C51 0.110 3 H12' HGA1 0.090 4 C2' CG3C52 -0.180 5 H21' HGA2 0.090 6 H22' HGA2 0.090 7 N9 NG2R51 -0.020 8 C4 CG2RC0 0.260 9 N3 NG2R62 -0.740 10 C2 CG2R64 0.750 11 N1 NG2R61 -0.340 12 H1 HGP1 0.260 13 N2 NG2S3 -0.680 14 H21 HGP4 0.320 15 H22 HGP4 0.350 16 C6 CG2R63 0.540 17 O6 OG2D4 -0.510 18 C5 CG2RC0 0.000 19 N7 NG2R50 -0.600 20 C8 CG2R53 0.250 21 H8 HGR52 0.160 22 H31' HGA1 0.090 23 C3' CG3C51 0.140 24 O3' OG311 -0.650 25 H32' HGP1 0.420 26 C5' CG321 0.050 27 H51' HGA2 0.090 28 H52' HGA2 0.090 29 O5' OG311 -0.650 30 H5T HGP1 0.420 31 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' C5' H51' C5' H52' C5' O5' O5' H5T O3' H32' C1' N9 N9 C4 N9 C8 C4 N3 C2 N2 C2 N1 N2 H21 N2 H22 N1 H1 N1 C6 C6 C5 C5 N7 C8 H8 C2 N3 C4 C5 N7 C8 C6 O6 [ impropers ] C2 N1 N3 N2 N2 H22 H21 C2 C6 C5 N1 O6 [ NUST ] [ atoms ] O4' OG3C51 -0.400 0 C4' CG3C51 0.110 1 H42' HGA1 0.090 2 C1' CG3C51 0.110 3 H12' HGA1 0.090 4 C2' CG3C52 -0.180 5 H21' HGA2 0.090 6 H22' HGA2 0.090 7 N1 NG2R61 -0.340 8 C6 CG2R62 0.170 9 H6 HGR62 0.170 10 C2 CG2R63 0.510 11 O2 OG2D4 -0.410 12 N3 NG2R61 -0.460 13 H3 HGP1 0.360 14 C4 CG2R63 0.500 15 O4 OG2D4 -0.450 16 C5 CG2R62 -0.150 17 C5M CG331 -0.110 18 H51 HGA3 0.070 19 H52 HGA3 0.070 20 H53 HGA3 0.070 21 H31' HGA1 0.090 22 C3' CG3C51 0.140 23 O3' OG311 -0.650 24 H32' HGP1 0.420 25 C5' CG321 0.050 26 H51' HGA2 0.090 27 H52' HGA2 0.090 28 O5' OG311 -0.650 29 H5T HGP1 0.420 30 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' C5' H51' C5' H52' C5' O5' O5' H5T O3' H32' C1' N1 N1 C2 N1 C6 C2 N3 N3 H3 N3 C4 C4 C5 C5 C5M C6 H6 C5M H51 C5M H52 C5M H53 C2 O2 C4 O4 C5 C6 [ impropers ] C2 N1 N3 O2 C4 C5 N3 O4 [ NUSU ] [ atoms ] O4' OG3C51 -0.400 0 C4' CG3C51 0.110 1 H42' HGA1 0.090 2 C1' CG3C51 0.110 3 H12' HGA1 0.090 4 C2' CG3C52 -0.180 5 H21' HGA2 0.090 6 H22' HGA2 0.090 7 N1 NG2R61 -0.340 8 C6 CG2R62 0.200 9 H6 HGR62 0.140 10 C2 CG2R63 0.550 11 O2 OG2D4 -0.450 12 N3 NG2R61 -0.460 13 H3 HGP1 0.360 14 C4 CG2R63 0.530 15 O4 OG2D4 -0.480 16 C5 CG2R62 -0.150 17 H5 HGR62 0.100 18 H31' HGA1 0.090 19 C3' CG3C51 0.140 20 O3' OG311 -0.650 21 H32' HGP1 0.420 22 C5' CG321 0.050 23 H51' HGA2 0.090 24 H52' HGA2 0.090 25 O5' OG311 -0.650 26 H5T HGP1 0.420 27 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' C5' H51' C5' H52' C5' O5' O5' H5T O3' H32' C1' N1 N1 C2 N1 C6 C2 O2 C2 N3 N3 H3 N3 C4 C4 O4 C4 C5 C5 C6 C5 H5 C6 H6 [ impropers ] C2 N1 N3 O2 C4 C5 N3 O4 [ O2 ] [ atoms ] O1 OM 0.021 0 O2 OM -0.021 1 [ bonds ] O1 O2 [ OBTZ ] [ atoms ] S1 SG3O2 0.330 0 N2 NG311 -0.550 1 H2 HGP1 0.380 2 O11 OG2P1 -0.340 3 O12 OG2P1 -0.340 4 C3 CG321 0.290 5 H31 HGA2 0.090 6 H32 HGA2 0.090 7 N4 NG311 -0.760 8 H4 HGPAM1 0.390 9 C5 CG2R61 0.320 10 C6 CG2R61 -0.115 11 H6 HGR61 0.115 12 C7 CG2R61 -0.115 13 H7 HGR61 0.115 14 C8 CG2R61 -0.115 15 H8 HGR61 0.115 16 C9 CG2R61 -0.115 17 H9 HGR61 0.115 18 C10 CG2R61 0.100 19 [ bonds ] S1 N2 N2 C3 C3 N4 N4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C10 S1 C5 C10 S1 O11 S1 O12 N2 H2 C3 H31 C3 H32 N4 H4 C6 H6 C7 H7 C8 H8 C9 H9 [ OCOH ] [ atoms ] C1 CG321 0.050 0 H11 HGA2 0.090 1 H12 HGA2 0.090 2 O1 OG311 -0.650 3 HO1 HGP1 0.420 4 C2 CG321 -0.180 5 H21 HGA2 0.090 6 H22 HGA2 0.090 7 C3 CG321 -0.180 8 H31 HGA2 0.090 9 H32 HGA2 0.090 10 C4 CG321 -0.180 11 H41 HGA2 0.090 12 H42 HGA2 0.090 13 C5 CG321 -0.180 14 H51 HGA2 0.090 15 H52 HGA2 0.090 16 C6 CG321 -0.180 17 H61 HGA2 0.090 18 H62 HGA2 0.090 19 C7 CG321 -0.180 20 H71 HGA2 0.090 21 H72 HGA2 0.090 22 C8 CG331 -0.270 23 H81 HGA3 0.090 24 H82 HGA3 0.090 25 H83 HGA3 0.090 26 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C1 O1 O1 HO1 C1 H11 C1 H12 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C5 H51 C5 H52 C6 H61 C6 H62 C7 H71 C7 H72 C8 H81 C8 H82 C8 H83 [ OCT ] [ atoms ] C1 CC33A -0.270 0 H11 HCA3A 0.090 1 H12 HCA3A 0.090 2 H13 HCA3A 0.090 3 C2 CC32A -0.180 4 H21 HCA2A 0.090 5 H22 HCA2A 0.090 6 C3 CC32A -0.180 7 H31 HCA2A 0.090 8 H32 HCA2A 0.090 9 C4 CC32A -0.180 10 H41 HCA2A 0.090 11 H42 HCA2A 0.090 12 C5 CC32A -0.180 13 H51 HCA2A 0.090 14 H52 HCA2A 0.090 15 C6 CC32A -0.180 16 H61 HCA2A 0.090 17 H62 HCA2A 0.090 18 C7 CC32A -0.180 19 H71 HCA2A 0.090 20 H72 HCA2A 0.090 21 C8 CC33A -0.270 22 H81 HCA3A 0.090 23 H82 HCA3A 0.090 24 H83 HCA3A 0.090 25 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C5 H51 C5 H52 C6 H61 C6 H62 C7 H71 C7 H72 C8 H81 C8 H82 C8 H83 [ OCT2 ] [ atoms ] C1 CC33A -0.270 0 H11 HCA3A 0.090 1 H12 HCA3A 0.090 2 H13 HCA3A 0.090 3 C2 CC32A -0.180 4 H21 HCA2A 0.090 5 H22 HCA2A 0.090 6 C3 CC32A -0.180 7 H31 HCA2A 0.090 8 H32 HCA2A 0.090 9 C4 CC32A -0.180 10 H41 HCA2A 0.090 11 H42 HCA2A 0.090 12 [ bonds ] C1 C2 C2 C3 C3 C4 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 [ OCTD ] [ atoms ] C1 CC33A -0.270 0 H1A HCA3A 0.090 1 H1B HCA3A 0.090 2 H1C HCA3A 0.090 3 C2 CC32A -0.180 4 H2A HCA2A 0.090 5 H2B HCA2A 0.090 6 C3 CC32A -0.180 7 H3A HCA2A 0.090 8 H3B HCA2A 0.090 9 C4 CC32A -0.180 10 H4A HCA2A 0.090 11 H4B HCA2A 0.090 12 C5 CC32A -0.180 13 H5A HCA2A 0.090 14 H5B HCA2A 0.090 15 C6 CC32A -0.180 16 H6A HCA2A 0.090 17 H6B HCA2A 0.090 18 C7 CC32A -0.180 19 H7A HCA2A 0.090 20 H7B HCA2A 0.090 21 C8 CC32A -0.180 22 H8A HCA2A 0.090 23 H8B HCA2A 0.090 24 C9 CC32A -0.180 25 H9A HCA2A 0.090 26 H9B HCA2A 0.090 27 C10 CC32A -0.180 28 H10A HCA2A 0.090 29 H10B HCA2A 0.090 30 C11 CC32A -0.180 31 H11A HCA2A 0.090 32 H11B HCA2A 0.090 33 C12 CC32A -0.180 34 H12A HCA2A 0.090 35 H12B HCA2A 0.090 36 C13 CC32A -0.180 37 H13A HCA2A 0.090 38 H13B HCA2A 0.090 39 C14 CC32A -0.180 40 H14A HCA2A 0.090 41 H14B HCA2A 0.090 42 C15 CC32A -0.180 43 H15A HCA2A 0.090 44 H15B HCA2A 0.090 45 C16 CC32A -0.180 46 H16A HCA2A 0.090 47 H16B HCA2A 0.090 48 C17 CC32A -0.180 49 H17A HCA2A 0.090 50 H17B HCA2A 0.090 51 C18 CC33A -0.270 52 H18A HCA3A 0.090 53 H18B HCA3A 0.090 54 H18C HCA3A 0.090 55 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 C12 C13 C13 C14 C14 C15 C15 C16 C16 C17 C17 C18 C1 H1A C1 H1B C1 H1C C2 H2A C2 H2B C3 H3A C3 H3B C4 H4A C4 H4B C5 H5A C5 H5B C6 H6A C6 H6B C7 H7A C7 H7B C8 H8A C8 H8B C9 H9A C9 H9B C10 H10A C10 H10B C11 H11A C11 H11B C12 H12A C12 H12B C13 H13A C13 H13B C14 H14A C14 H14B C15 H15A C15 H15B C16 H16A C16 H16B C17 H17A C17 H17B C18 H18A C18 H18B C18 H18C [ OH ] [ atoms ] O1 OX -1.320 0 H1 HX 0.320 1 [ bonds ] O1 H1 [ OSPE ] [ atoms ] N NH3L -0.300 0 HN1 HCL 0.330 1 HN2 HCL 0.330 2 HN3 HCL 0.330 3 C12 CTL2 0.130 4 H12A HAL2 0.090 5 H12B HAL2 0.090 6 C11 CTL2 -0.080 7 H11A HAL2 0.090 8 H11B HAL2 0.090 9 P PL 1.500 10 O13 O2L -0.780 11 O14 O2L -0.780 12 O11 OSLP -0.570 13 O12 OSLP -0.570 14 C1 CTL2 -0.080 15 HA HAL2 0.090 16 HB HAL2 0.090 17 C2 CTL1 0.170 18 HS HAL1 0.090 19 O21 OSL -0.490 20 C21 CL 0.900 21 O22 OBL -0.630 22 C22 CTL2 -0.220 23 H2R HAL2 0.090 24 H2S HAL2 0.090 25 C3 CTL2 0.080 26 HX HAL2 0.090 27 HY HAL2 0.090 28 O31 OSL -0.490 29 C31 CL 0.900 30 O32 OBL -0.630 31 C32 CTL2 -0.220 32 H2X HAL2 0.090 33 H2Y HAL2 0.090 34 C23 CTL2 -0.180 35 H3R HAL2 0.090 36 H3S HAL2 0.090 37 C24 CTL2 -0.180 38 H4R HAL2 0.090 39 H4S HAL2 0.090 40 C25 CTL2 -0.180 41 H5R HAL2 0.090 42 H5S HAL2 0.090 43 C26 CTL2 -0.180 44 H6R HAL2 0.090 45 H6S HAL2 0.090 46 C27 CTL2 -0.180 47 H7R HAL2 0.090 48 H7S HAL2 0.090 49 C28 CTL2 -0.180 50 H8R HAL2 0.090 51 H8S HAL2 0.090 52 C29 CEL1 -0.150 53 H9R HEL1 0.150 54 C210 CEL1 -0.150 55 H10R HEL1 0.150 56 C211 CTL2 -0.180 57 H11R HAL2 0.090 58 H11S HAL2 0.090 59 C212 CTL2 -0.180 60 H12R HAL2 0.090 61 H12S HAL2 0.090 62 C213 CTL2 -0.180 63 H13R HAL2 0.090 64 H13S HAL2 0.090 65 C214 CTL2 -0.180 66 H14R HAL2 0.090 67 H14S HAL2 0.090 68 C215 CTL2 -0.180 69 H15R HAL2 0.090 70 H15S HAL2 0.090 71 C216 CTL3 -0.270 72 H16R HAL3 0.090 73 H16S HAL3 0.090 74 H16T HAL3 0.090 75 C33 CTL2 -0.180 76 H3X HAL2 0.090 77 H3Y HAL2 0.090 78 C34 CTL2 -0.180 79 H4X HAL2 0.090 80 H4Y HAL2 0.090 81 C35 CTL2 -0.180 82 H5X HAL2 0.090 83 H5Y HAL2 0.090 84 C36 CTL2 -0.180 85 H6X HAL2 0.090 86 H6Y HAL2 0.090 87 C37 CTL2 -0.180 88 H7X HAL2 0.090 89 H7Y HAL2 0.090 90 C38 CTL2 -0.180 91 H8X HAL2 0.090 92 H8Y HAL2 0.090 93 C39 CEL1 -0.150 94 H9X HEL1 0.150 95 C310 CEL1 -0.150 96 H10X HEL1 0.150 97 C311 CTL2 -0.180 98 H11X HAL2 0.090 99 H11Y HAL2 0.090 100 C312 CTL2 -0.180 101 H12X HAL2 0.090 102 H12Y HAL2 0.090 103 C313 CTL2 -0.180 104 H13X HAL2 0.090 105 H13Y HAL2 0.090 106 C314 CTL2 -0.180 107 H14X HAL2 0.090 108 H14Y HAL2 0.090 109 C315 CTL2 -0.180 110 H15X HAL2 0.090 111 H15Y HAL2 0.090 112 C316 CTL2 -0.180 113 H16X HAL2 0.090 114 H16Y HAL2 0.090 115 C317 CTL2 -0.180 116 H17X HAL2 0.090 117 H17Y HAL2 0.090 118 C318 CTL3 -0.270 119 H18X HAL3 0.090 120 H18Y HAL3 0.090 121 H18Z HAL3 0.090 122 [ bonds ] N HN1 N HN2 N HN3 N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C1 O11 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C210 H10R C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 H16T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C310 H10X C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 C317 C317 H17X C317 H17Y C317 C318 C318 H18X C318 H18Y C318 H18Z C21 O22 C29 C210 C31 O32 C39 C310 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ OXAD ] [ atoms ] C1 CG2R51 0.170 0 H1 HGR52 0.140 1 C2 CG2R51 0.190 2 H2 HGR52 0.100 3 N3 NG2R50 -0.320 4 N4 NG2R50 -0.100 5 O5 OG2R50 -0.180 6 [ bonds ] C1 H1 C1 C2 C2 H2 C2 N3 N3 N4 N4 O5 O5 C1 [ OXAZ ] [ atoms ] C1 CG2R51 0.110 0 H1 HGR52 0.120 1 C2 CG2R51 0.150 2 H2 HGR52 0.110 3 N3 NG2R50 -0.610 4 C4 CG2R53 0.220 5 H4 HGR52 0.190 6 O5 OG2R50 -0.290 7 [ bonds ] C1 H1 C1 C2 C2 H2 C2 N3 N3 C4 C4 H4 C4 O5 O5 C1 [ OXD4 ] [ atoms ] C1 CG2R53 0.450 0 H1 HGR52 0.170 1 N2 NG2R50 -0.640 2 C3 CG2R53 0.490 3 H3 HGR52 0.130 4 N4 NG2R50 -0.420 5 O5 OG2R50 -0.180 6 [ bonds ] C1 H1 C1 N2 N2 C3 C3 H3 C3 N4 N4 O5 O5 C1 [ OXYL ] [ atoms ] CG CG2R61 -0.115 0 HG HGR61 0.115 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.115 6 HE1 HGR61 0.115 7 CE2 CG2R61 0.000 8 CZ CG2R61 0.000 9 C1 CG331 -0.270 10 H11 HGA3 0.090 11 H12 HGA3 0.090 12 H13 HGA3 0.090 13 C2 CG331 -0.270 14 H21 HGA3 0.090 15 H22 HGA3 0.090 16 H23 HGA3 0.090 17 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 C2 CZ C1 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 [ PACP ] [ atoms ] C14 CG331 -0.270 0 H141 HGA3 0.090 1 H142 HGA3 0.090 2 H143 HGA3 0.090 3 C15 CG2O1 0.520 4 O29 OG2D1 -0.520 5 N21 NG2S1 -0.470 6 H211 HGP1 0.330 7 C22 CG2R61 0.140 8 C23 CG2R61 -0.115 9 H231 HGR61 0.115 10 C24 CG2R61 -0.115 11 H241 HGR61 0.115 12 C26 CG2R61 -0.115 13 H261 HGR61 0.115 14 C27 CG2R61 -0.115 15 H271 HGR61 0.115 16 C25 CG2R61 0.110 17 O28 OG311 -0.530 18 H281 HGP1 0.420 19 [ bonds ] C14 C15 C15 N21 N21 C22 C22 C23 C15 O29 C23 C24 C24 C25 C25 C26 C26 C27 C27 C22 C25 O28 O28 H281 N21 H211 C14 H141 C14 H142 C14 H143 C23 H231 C24 H241 C26 H261 C27 H271 [ impropers ] C15 C14 N21 O29 [ PALD ] [ atoms ] O OG2D1 -0.400 0 C CG2O4 0.200 1 CB CG321 -0.070 2 HB1 HGA2 0.090 3 HB2 HGA2 0.090 4 HA HGR52 0.090 5 CG CG331 -0.270 6 HG1 HGA3 0.090 7 HG2 HGA3 0.090 8 HG3 HGA3 0.090 9 [ bonds ] HA C C CB CB HB1 CB HB2 CB CG CG HG1 CG HG3 CG HG2 C O [ impropers ] C CB O HA [ PBSM ] [ atoms ] CG CG2R61 -0.115 0 HG HGR61 0.115 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CE1 CG2R61 -0.115 4 HE1 HGR61 0.115 5 CD2 CG2R61 -0.115 6 HD2 HGR61 0.115 7 CE2 CG2R61 -0.115 8 HE2 HGR61 0.115 9 CZ CG2R61 0.230 10 S1 SG3O2 0.580 11 O11 OG2P1 -0.400 12 O12 OG2P1 -0.400 13 N2 NG311 -0.570 14 H21 HGP1 0.320 15 C3 CG2R61 0.240 16 C41 CG2R61 -0.115 17 H41 HGR61 0.115 18 C42 CG2R61 -0.115 19 H42 HGR61 0.115 20 C51 CG2R61 -0.115 21 H51 HGR61 0.115 22 C52 CG2R61 -0.115 23 H52 HGR61 0.115 24 C6 CG2R61 -0.115 25 H6 HGR61 0.115 26 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C3 C3 C41 C3 C42 C41 C51 C42 C52 C6 C51 C6 C52 C41 H41 C42 H42 C51 H51 C52 H52 C6 H6 [ PC ] [ atoms ] N NG3P0 -0.600 0 C1 CG324 -0.100 1 C2 CG334 -0.350 2 C3 CG334 -0.350 3 C4 CG334 -0.350 4 H11 HGP5 0.250 5 H12 HGP5 0.250 6 H21 HGP5 0.250 7 H22 HGP5 0.250 8 H23 HGP5 0.250 9 H31 HGP5 0.250 10 H32 HGP5 0.250 11 H33 HGP5 0.250 12 H41 HGP5 0.250 13 H42 HGP5 0.250 14 H43 HGP5 0.250 15 C5 CG321 -0.080 16 H51 HGA2 0.090 17 H52 HGA2 0.090 18 P1 PG1 1.500 19 O3 OG2P1 -0.780 20 O4 OG2P1 -0.780 21 O1 OG303 -0.570 22 O2 OG303 -0.570 23 C6 CG331 -0.170 24 H61 HGA3 0.090 25 H62 HGA3 0.090 26 H63 HGA3 0.090 27 [ bonds ] N C1 N C2 N C3 N C4 C1 H11 C1 H12 C1 C5 C2 H21 C2 H22 C2 H23 C3 H31 C3 H32 C3 H33 C4 H41 C4 H42 C4 H43 C5 H51 C5 H52 P1 O1 P1 O2 P1 O3 P1 O4 O1 C5 O2 C6 C6 H61 C6 H62 C6 H63 [ PCLT ] [ atoms ] CG CG2R61 0.030 0 CL CLGR1 -0.130 1 CD1 CG2R61 -0.100 2 HD1 HGR62 0.150 3 CD2 CG2R61 -0.100 4 HD2 HGR62 0.150 5 CE1 CG2R61 -0.115 6 HE1 HGR61 0.115 7 CE2 CG2R61 -0.115 8 HE2 HGR61 0.115 9 CZ CG2R61 0.000 10 CT CG331 -0.270 11 H11 HGA3 0.090 12 H12 HGA3 0.090 13 H13 HGA3 0.090 14 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 CG CL CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ CT CT H11 CT H12 CT H13 [ PCRO ] [ atoms ] CG CG2R61 0.110 0 CD1 CG2R61 -0.115 1 HD1 HGR61 0.115 2 CD2 CG2R61 -0.115 3 HD2 HGR61 0.115 4 CE1 CG2R61 -0.115 5 HE1 HGR61 0.115 6 CE2 CG2R61 -0.115 7 HE2 HGR61 0.115 8 CZ CG2R61 0.000 9 C1 CG331 -0.270 10 H11 HGA3 0.090 11 H12 HGA3 0.090 12 H13 HGA3 0.090 13 O2 OG311 -0.530 14 H2 HGP1 0.420 15 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 CG O2 CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ C1 O2 H2 C1 H11 C1 H12 C1 H13 [ PDIP ] [ atoms ] N NG2S0 -0.290 0 CA CG3C51 0.020 1 CB CG3C52 -0.180 2 CG CG3C52 -0.180 3 CD CG3C52 0.000 4 CY CG2O1 0.510 5 OY OG2D1 -0.510 6 C CG2O1 0.510 7 HA HGA1 0.090 8 HB1 HGA2 0.090 9 HB2 HGA2 0.090 10 HG1 HGA2 0.090 11 HG2 HGA2 0.090 12 HD1 HGA2 0.090 13 HD2 HGA2 0.090 14 CAY CG331 -0.270 15 HY1 HGA3 0.090 16 HY2 HGA3 0.090 17 HY3 HGA3 0.090 18 O OG2D1 -0.510 19 NT NG2S1 -0.470 20 HT1 HGP1 0.310 21 CR CG331 -0.110 22 HR1 HGA3 0.090 23 HR2 HGA3 0.090 24 HR3 HGA3 0.090 25 [ bonds ] CY N CAY HY1 CAY HY2 CAY HY3 CY CAY N CA CA CB CB CG CG CD CD N HA CA HG1 CG HG2 CG HD1 CD HD2 CD HB1 CB HB2 CB C CA C NT NT HT1 NT CR CR HR1 CR HR2 CR HR3 C O CY OY [ impropers ] CY CAY N OY C CA NT O [ PEGM ] [ atoms ] C1 CC32A -0.010 0 H1B HCA2A 0.090 1 H1A HCA2A 0.090 2 O1 OC30A -0.340 3 C2 CC32A -0.010 4 H2A HCA2A 0.090 5 H2B HCA2A 0.090 6 [ bonds ] C1 H1A C1 H1B C1 O1 O1 C2 C2 H2A C2 H2B C1 -C2 [ PEND ] [ atoms ] C1 CC33A -0.270 0 H1A HCA3A 0.090 1 H1B HCA3A 0.090 2 H1C HCA3A 0.090 3 C2 CC32A -0.180 4 H2A HCA2A 0.090 5 H2B HCA2A 0.090 6 C3 CC32A -0.180 7 H3A HCA2A 0.090 8 H3B HCA2A 0.090 9 C4 CC32A -0.180 10 H4A HCA2A 0.090 11 H4B HCA2A 0.090 12 C5 CC32A -0.180 13 H5A HCA2A 0.090 14 H5B HCA2A 0.090 15 C6 CC32A -0.180 16 H6A HCA2A 0.090 17 H6B HCA2A 0.090 18 C7 CC32A -0.180 19 H7A HCA2A 0.090 20 H7B HCA2A 0.090 21 C8 CC32A -0.180 22 H8A HCA2A 0.090 23 H8B HCA2A 0.090 24 C9 CC32A -0.180 25 H9A HCA2A 0.090 26 H9B HCA2A 0.090 27 C10 CC32A -0.180 28 H10A HCA2A 0.090 29 H10B HCA2A 0.090 30 C11 CC32A -0.180 31 H11A HCA2A 0.090 32 H11B HCA2A 0.090 33 C12 CC32A -0.180 34 H12A HCA2A 0.090 35 H12B HCA2A 0.090 36 C13 CC32A -0.180 37 H13A HCA2A 0.090 38 H13B HCA2A 0.090 39 C14 CC32A -0.180 40 H14A HCA2A 0.090 41 H14B HCA2A 0.090 42 C15 CC33A -0.270 43 H15A HCA3A 0.090 44 H15B HCA3A 0.090 45 H15C HCA3A 0.090 46 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 C12 C13 C13 C14 C14 C15 C1 H1A C1 H1B C1 H1C C2 H2A C2 H2B C3 H3A C3 H3B C4 H4A C4 H4B C5 H5A C5 H5B C6 H6A C6 H6B C7 H7A C7 H7B C8 H8A C8 H8B C9 H9A C9 H9B C10 H10A C10 H10B C11 H11A C11 H11B C12 H12A C12 H12B C13 H13A C13 H13B C14 H14A C14 H14B C15 H15A C15 H15B C15 H15C [ PENT ] [ atoms ] C1 CC33A -0.270 0 H11 HCA3A 0.090 1 H12 HCA3A 0.090 2 H13 HCA3A 0.090 3 C2 CC32A -0.180 4 H21 HCA2A 0.090 5 H22 HCA2A 0.090 6 C3 CC32A -0.180 7 H31 HCA2A 0.090 8 H32 HCA2A 0.090 9 C4 CC32A -0.180 10 H41 HCA2A 0.090 11 H42 HCA2A 0.090 12 C5 CC33A -0.270 13 H51 HCA3A 0.090 14 H52 HCA3A 0.090 15 H53 HCA3A 0.090 16 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C5 H51 C5 H52 C5 H53 [ PHA ] [ atoms ] P1 PG1 1.570 0 O3 OG2P1 -0.820 1 O4 OG2P1 -0.820 2 O2 OG303 -0.560 3 N1 NG2S3 -0.860 4 H1 HGP1 0.330 5 C1 CG331 -0.190 6 H11 HGA3 0.090 7 H12 HGA3 0.090 8 H13 HGA3 0.090 9 C2 CG331 -0.190 10 H21 HGA3 0.090 11 H22 HGA3 0.090 12 H23 HGA3 0.090 13 [ bonds ] P1 N1 P1 O2 P1 O3 P1 O4 N1 C2 N1 H1 O2 C1 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 [ PHE ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2 -0.180 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 CG CA 0.000 7 CD1 CA -0.115 8 HD1 HP 0.115 9 CE1 CA -0.115 10 HE1 HP 0.115 11 CZ CA -0.115 12 HZ HP 0.115 13 CD2 CA -0.115 14 HD2 HP 0.115 15 CE2 CA -0.115 16 HE2 HP 0.115 17 C C 0.510 18 O O -0.510 19 [ bonds ] CB CA CG CB CD2 CG CE1 CD1 CZ CE2 N HN N CA C CA C +N CA HA CB HB1 CB HB2 CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ O C CD1 CG CZ CE1 CE2 CD2 [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ PHEK ] [ atoms ] C1 CG331 -0.270 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 C2 CG321 -0.170 4 H21 HGA2 0.090 5 H22 HGA2 0.090 6 C3 CG2O5 0.340 7 O3 OG2D3 -0.470 8 C4 CG2R61 0.120 9 C5 CG2R61 -0.115 10 H5 HGR61 0.115 11 C6 CG2R61 -0.115 12 H6 HGR61 0.115 13 C7 CG2R61 -0.115 14 H7 HGR61 0.115 15 C8 CG2R61 -0.115 16 H8 HGR61 0.115 17 C9 CG2R61 -0.115 18 H9 HGR61 0.115 19 [ bonds ] C1 H11 C1 H12 C1 H13 C1 C2 C2 H21 C2 H22 C2 C3 C3 O3 C3 C4 C4 C5 C5 H5 C5 C6 C6 H6 C6 C7 C7 H7 C7 C8 C8 H8 C8 C9 C9 H9 C9 C4 [ impropers ] C3 C4 C2 O3 [ PHEN ] [ atoms ] CG CG2R61 -0.115 0 HG HGR61 0.115 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.115 6 HE1 HGR61 0.115 7 CE2 CG2R61 -0.115 8 HE2 HGR61 0.115 9 CZ CG2R61 0.110 10 OH OG311 -0.530 11 HH HGP1 0.420 12 [ bonds ] CD2 CG CE1 CD1 CZ CE2 CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH OH HH CD1 CG CE2 CD2 CZ CE1 [ PHEO ] [ atoms ] CG CG2R61 -0.115 0 HG HGR61 0.115 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.600 6 HE1 HGR61 0.280 7 CE2 CG2R61 -0.600 8 HE2 HGR61 0.280 9 CZ CG2R61 0.400 10 OH OG312 -0.760 11 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH [ PHHZ ] [ atoms ] CG CG2R61 -0.115 0 HG HGR61 0.115 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.115 6 HE1 HGR61 0.115 7 CE2 CG2R61 -0.115 8 HE2 HGR61 0.115 9 C6 CG2R61 0.240 10 N7 NG3N1 -0.740 11 H71 HGP1 0.480 12 N8 NG3N1 -0.740 13 H81 HGP1 0.380 14 H82 HGP1 0.380 15 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 C6 CE1 C6 CE2 CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 C6 N7 N7 H71 N7 N8 N8 H81 N8 H82 [ PHMK ] [ atoms ] C1 CG331 -0.230 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 C2 CG2O5 0.360 4 O2 OG2D3 -0.470 5 C3 CG2R61 0.070 6 C4 CG2R61 -0.115 7 H4 HGR61 0.115 8 C5 CG2R61 -0.115 9 H5 HGR61 0.115 10 C6 CG2R61 -0.115 11 H6 HGR61 0.115 12 C7 CG2R61 -0.115 13 H7 HGR61 0.115 14 C8 CG2R61 -0.115 15 H8 HGR61 0.115 16 [ bonds ] C1 H11 C1 H12 C1 H13 C1 C2 C2 O2 C2 C3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 C6 H6 C6 C7 C7 H7 C7 C8 C8 H8 C8 C3 [ impropers ] C2 C3 C1 O2 [ PIP ] [ atoms ] N1 NG3P2 -0.400 0 H11 HGP2 0.320 1 H12 HGP2 0.320 2 C2 CG324 0.200 3 H21 HGA2 0.090 4 H22 HGA2 0.090 5 C6 CG324 0.200 6 H61 HGA2 0.090 7 H62 HGA2 0.090 8 C3 CG321 -0.180 9 H31 HGA2 0.090 10 H32 HGA2 0.090 11 C4 CG321 -0.180 12 H41 HGA2 0.090 13 H42 HGA2 0.090 14 C5 CG321 -0.180 15 H51 HGA2 0.090 16 H52 HGA2 0.090 17 [ bonds ] N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 N1 N1 H11 N1 H12 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C5 H51 C5 H52 C6 H61 C6 H62 [ PIP1 ] [ atoms ] C1 CG334 0.150 0 H1A HGA3 0.090 1 H1B HGA3 0.090 2 H1C HGA3 0.090 3 N1 NG3P1 -0.400 4 HNA HGP2 0.320 5 C12 CG324 0.150 6 H12A HGA2 0.090 7 H12B HGA2 0.090 8 C16 CG324 0.150 9 H16A HGA2 0.090 10 H16B HGA2 0.090 11 C13 CG321 -0.180 12 H13A HGA2 0.090 13 H13B HGA2 0.090 14 C14 CG321 -0.180 15 H14A HGA2 0.090 16 H14B HGA2 0.090 17 C15 CG321 -0.180 18 H15A HGA2 0.090 19 H15B HGA2 0.090 20 [ bonds ] C1 H1A C1 H1B C1 H1C C1 N1 N1 HNA N1 C16 N1 C12 C12 H12A C12 H12B C12 C13 C13 H13A C13 H13B C13 C14 C14 H14A C14 H14B C14 C15 C15 H15A C15 H15B C15 C16 C16 H16A C16 H16B [ PIP2 ] [ atoms ] C1 CG334 0.150 0 H1A HGA3 0.090 1 H1B HGA3 0.090 2 H1C HGA3 0.090 3 N1 NG3P1 -0.400 4 HNA HGP2 0.320 5 C12 CG324 0.150 6 H12A HGA2 0.090 7 H12B HGA2 0.090 8 C16 CG324 0.150 9 H16A HGA2 0.090 10 H16B HGA2 0.090 11 C13 CG321 -0.180 12 H13A HGA2 0.090 13 H13B HGA2 0.090 14 C14 CG321 -0.180 15 H14A HGA2 0.090 16 H14B HGA2 0.090 17 C15 CG321 -0.180 18 H15A HGA2 0.090 19 H15B HGA2 0.090 20 [ bonds ] C1 H1A C1 H1B C1 H1C C1 N1 N1 HNA N1 C16 N1 C12 C12 H12A C12 H12B C12 C13 C13 H13A C13 H13B C13 C14 C14 H14A C14 H14B C14 C15 C15 H15A C15 H15B C15 C16 C16 H16A C16 H16B [ PIP3 ] [ atoms ] C1 CG334 0.150 0 H1A HGA3 0.090 1 H1B HGA3 0.090 2 H1C HGA3 0.090 3 N1 NG3P1 -0.400 4 HNA HGP2 0.320 5 C12 CG324 0.150 6 H12A HGA2 0.090 7 H12B HGA2 0.090 8 C16 CG324 0.150 9 H16A HGA2 0.090 10 H16B HGA2 0.090 11 C13 CG311 0.140 12 H13 HGA1 0.090 13 O3 OG311 -0.650 14 HO3 HGP1 0.420 15 C14 CG321 -0.180 16 H14A HGA2 0.090 17 H14B HGA2 0.090 18 C15 CG321 -0.180 19 H15A HGA2 0.090 20 H15B HGA2 0.090 21 [ bonds ] C1 H1A C1 H1B C1 H1C C1 N1 N1 HNA N1 C16 N1 C12 C12 H12A C12 H12B C12 C13 C13 H13 C13 O3 O3 HO3 C13 C14 C14 H14A C14 H14B C14 C15 C15 H15A C15 H15B C15 C16 C16 H16A C16 H16B [ PMHA ] [ atoms ] C1 CG2R61 0.100 0 C2 CG2R61 -0.140 1 H3 HGR62 0.220 2 C4 CG2R61 0.100 3 CL5 CLGR1 -0.180 4 C6 CG2R61 -0.160 5 H7 HGR62 0.190 6 C8 CG2R61 -0.120 7 H9 HGR61 0.120 8 C10 CG2R61 -0.160 9 H11 HGR61 0.190 10 N12 NG2S1 -0.470 11 H13 HGP1 0.310 12 C14 CG2O1 0.510 13 O15 OG2D1 -0.510 14 C16 CG321 -0.180 15 H17 HGA2 0.090 16 H18 HGA2 0.090 17 C19 CG321 -0.180 18 H20 HGA2 0.090 19 H21 HGA2 0.090 20 C22 CG2O1 0.580 21 O23 OG2D1 -0.490 22 N24 NG2S1 -0.340 23 H25 HGP1 0.310 24 N26 NG2D1 -0.310 25 C27 CG2DC1 -0.240 26 H28 HGA4 0.240 27 C29 CG2R61 0.250 28 C30 CG2R61 0.000 29 C31 CG2R61 0.000 30 C32 CG2R61 -0.115 31 H33 HGR61 0.115 32 C34 CG2R61 0.000 33 C35 CG2R61 0.000 34 C36 CG2R61 -0.115 35 H37 HGR61 0.115 36 C38 CG2R61 -0.115 37 H39 HGR61 0.115 38 C40 CG2R61 -0.115 39 H41 HGR61 0.115 40 C42 CG2R61 -0.115 41 H43 HGR61 0.115 42 C44 CG2R61 -0.115 43 H45 HGR61 0.115 44 C46 CG2R61 -0.115 45 H47 HGR61 0.115 46 C48 CG2R61 -0.115 47 H49 HGR61 0.115 48 C50 CG2R61 -0.115 49 H51 HGR61 0.115 50 [ bonds ] C1 C2 C2 H3 C2 C4 C4 CL5 C4 C6 C6 H7 C6 C8 C8 H9 C8 C10 C10 H11 C10 C1 C1 N12 N12 H13 N12 C14 C14 O15 C14 C16 C16 H17 C16 H18 C16 C19 C19 H20 C19 H21 C19 C22 C22 O23 C22 N24 N24 H25 N24 N26 N26 C27 C27 H28 C27 C29 C29 C30 C30 C31 C31 C32 C32 H33 C32 C34 C34 C35 C35 C29 C30 C50 C50 H51 C50 C48 C48 H49 C48 C46 C31 C44 C44 H45 C44 C46 C46 H47 C34 C42 C42 H43 C42 C40 C40 H41 C40 C38 C35 C36 C36 H37 C36 C38 C38 H39 [ impropers ] C14 C16 N12 O15 C22 C19 N24 O23 C27 C29 N26 H28 [ PMPE ] [ atoms ] N NH3L -0.300 0 HN1 HCL 0.330 1 HN2 HCL 0.330 2 HN3 HCL 0.330 3 C12 CTL2 0.130 4 H12A HAL2 0.090 5 H12B HAL2 0.090 6 C11 CTL2 -0.080 7 H11A HAL2 0.090 8 H11B HAL2 0.090 9 P PL 1.500 10 O13 O2L -0.780 11 O14 O2L -0.780 12 O11 OSLP -0.570 13 O12 OSLP -0.570 14 C1 CTL2 -0.080 15 HA HAL2 0.090 16 HB HAL2 0.090 17 C2 CTL1 0.170 18 HS HAL1 0.090 19 O21 OSL -0.490 20 C21 CL 0.900 21 O22 OBL -0.630 22 C22 CTL2 -0.220 23 H2R HAL2 0.090 24 H2S HAL2 0.090 25 C3 CTL2 0.080 26 HX HAL2 0.090 27 HY HAL2 0.090 28 O31 OSL -0.490 29 C31 CL 0.900 30 O32 OBL -0.630 31 C32 CTL2 -0.220 32 H2X HAL2 0.090 33 H2Y HAL2 0.090 34 C23 CTL2 -0.180 35 H3R HAL2 0.090 36 H3S HAL2 0.090 37 C24 CTL2 -0.180 38 H4R HAL2 0.090 39 H4S HAL2 0.090 40 C25 CTL2 -0.180 41 H5R HAL2 0.090 42 H5S HAL2 0.090 43 C26 CTL2 -0.180 44 H6R HAL2 0.090 45 H6S HAL2 0.090 46 C27 CTL2 -0.180 47 H7R HAL2 0.090 48 H7S HAL2 0.090 49 C28 CTL2 -0.180 50 H8R HAL2 0.090 51 H8S HAL2 0.090 52 C29 CG3RC1 -0.090 53 H9R HGA1 0.090 54 C217 CG3C31 -0.180 55 H17R HGA2 0.090 56 H17S HGA2 0.090 57 C210 CG3RC1 -0.090 58 H10R HGA1 0.090 59 C211 CTL2 -0.180 60 H11R HAL2 0.090 61 H11S HAL2 0.090 62 C212 CTL2 -0.180 63 H12R HAL2 0.090 64 H12S HAL2 0.090 65 C213 CTL2 -0.180 66 H13R HAL2 0.090 67 H13S HAL2 0.090 68 C214 CTL2 -0.180 69 H14R HAL2 0.090 70 H14S HAL2 0.090 71 C215 CTL2 -0.180 72 H15R HAL2 0.090 73 H15S HAL2 0.090 74 C216 CTL3 -0.270 75 H16R HAL3 0.090 76 H16S HAL3 0.090 77 H16T HAL3 0.090 78 C33 CTL2 -0.180 79 H3X HAL2 0.090 80 H3Y HAL2 0.090 81 C34 CTL2 -0.180 82 H4X HAL2 0.090 83 H4Y HAL2 0.090 84 C35 CTL2 -0.180 85 H5X HAL2 0.090 86 H5Y HAL2 0.090 87 C36 CTL2 -0.180 88 H6X HAL2 0.090 89 H6Y HAL2 0.090 90 C37 CTL2 -0.180 91 H7X HAL2 0.090 92 H7Y HAL2 0.090 93 C38 CTL2 -0.180 94 H8X HAL2 0.090 95 H8Y HAL2 0.090 96 C39 CTL2 -0.180 97 H9X HAL2 0.090 98 H9Y HAL2 0.090 99 C310 CTL2 -0.180 100 H10X HAL2 0.090 101 H10Y HAL2 0.090 102 C311 CTL2 -0.180 103 H11X HAL2 0.090 104 H11Y HAL2 0.090 105 C312 CTL2 -0.180 106 H12X HAL2 0.090 107 H12Y HAL2 0.090 108 C313 CTL2 -0.180 109 H13X HAL2 0.090 110 H13Y HAL2 0.090 111 C314 CTL2 -0.180 112 H14X HAL2 0.090 113 H14Y HAL2 0.090 114 C315 CTL2 -0.180 115 H15X HAL2 0.090 116 H15Y HAL2 0.090 117 C316 CTL3 -0.270 118 H16X HAL3 0.090 119 H16Y HAL3 0.090 120 H16Z HAL3 0.090 121 [ bonds ] N HN1 N HN2 N HN3 N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C1 O11 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 C210 C29 C217 C210 H10R C210 C211 C210 C217 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 H16T C217 H17R C217 H17S O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 H16Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ PMPG ] [ atoms ] C13 CTL2 0.050 0 H13A HAL2 0.090 1 H13B HAL2 0.090 2 OC3 OHL -0.660 3 HO3 HOL 0.430 4 C12 CTL1 0.140 5 H12A HAL1 0.090 6 OC2 OHL -0.660 7 HO2 HOL 0.430 8 C11 CTL2 -0.080 9 H11A HAL2 0.090 10 H11B HAL2 0.090 11 P PL 1.500 12 O13 O2L -0.780 13 O14 O2L -0.780 14 O11 OSLP -0.570 15 O12 OSLP -0.570 16 C1 CTL2 -0.080 17 HA HAL2 0.090 18 HB HAL2 0.090 19 C2 CTL1 0.170 20 HS HAL1 0.090 21 O21 OSL -0.490 22 C21 CL 0.900 23 O22 OBL -0.630 24 C22 CTL2 -0.220 25 H2R HAL2 0.090 26 H2S HAL2 0.090 27 C3 CTL2 0.080 28 HX HAL2 0.090 29 HY HAL2 0.090 30 O31 OSL -0.490 31 C31 CL 0.900 32 O32 OBL -0.630 33 C32 CTL2 -0.220 34 H2X HAL2 0.090 35 H2Y HAL2 0.090 36 C23 CTL2 -0.180 37 H3R HAL2 0.090 38 H3S HAL2 0.090 39 C24 CTL2 -0.180 40 H4R HAL2 0.090 41 H4S HAL2 0.090 42 C25 CTL2 -0.180 43 H5R HAL2 0.090 44 H5S HAL2 0.090 45 C26 CTL2 -0.180 46 H6R HAL2 0.090 47 H6S HAL2 0.090 48 C27 CTL2 -0.180 49 H7R HAL2 0.090 50 H7S HAL2 0.090 51 C28 CTL2 -0.180 52 H8R HAL2 0.090 53 H8S HAL2 0.090 54 C29 CG3RC1 -0.090 55 H9R HGA1 0.090 56 C217 CG3C31 -0.180 57 H17R HGA2 0.090 58 H17S HGA2 0.090 59 C210 CG3RC1 -0.090 60 H10R HGA1 0.090 61 C211 CTL2 -0.180 62 H11R HAL2 0.090 63 H11S HAL2 0.090 64 C212 CTL2 -0.180 65 H12R HAL2 0.090 66 H12S HAL2 0.090 67 C213 CTL2 -0.180 68 H13R HAL2 0.090 69 H13S HAL2 0.090 70 C214 CTL2 -0.180 71 H14R HAL2 0.090 72 H14S HAL2 0.090 73 C215 CTL2 -0.180 74 H15R HAL2 0.090 75 H15S HAL2 0.090 76 C216 CTL3 -0.270 77 H16R HAL3 0.090 78 H16S HAL3 0.090 79 H16T HAL3 0.090 80 C33 CTL2 -0.180 81 H3X HAL2 0.090 82 H3Y HAL2 0.090 83 C34 CTL2 -0.180 84 H4X HAL2 0.090 85 H4Y HAL2 0.090 86 C35 CTL2 -0.180 87 H5X HAL2 0.090 88 H5Y HAL2 0.090 89 C36 CTL2 -0.180 90 H6X HAL2 0.090 91 H6Y HAL2 0.090 92 C37 CTL2 -0.180 93 H7X HAL2 0.090 94 H7Y HAL2 0.090 95 C38 CTL2 -0.180 96 H8X HAL2 0.090 97 H8Y HAL2 0.090 98 C39 CTL2 -0.180 99 H9X HAL2 0.090 100 H9Y HAL2 0.090 101 C310 CTL2 -0.180 102 H10X HAL2 0.090 103 H10Y HAL2 0.090 104 C311 CTL2 -0.180 105 H11X HAL2 0.090 106 H11Y HAL2 0.090 107 C312 CTL2 -0.180 108 H12X HAL2 0.090 109 H12Y HAL2 0.090 110 C313 CTL2 -0.180 111 H13X HAL2 0.090 112 H13Y HAL2 0.090 113 C314 CTL2 -0.180 114 H14X HAL2 0.090 115 H14Y HAL2 0.090 116 C315 CTL2 -0.180 117 H15X HAL2 0.090 118 H15Y HAL2 0.090 119 C316 CTL3 -0.270 120 H16X HAL3 0.090 121 H16Y HAL3 0.090 122 H16Z HAL3 0.090 123 [ bonds ] HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 HO2 OC2 OC2 C12 C12 H12A C12 C11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C1 O11 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 C210 C29 C217 C210 H10R C210 C211 C210 C217 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 H16T C217 H17R C217 H17S O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 H16Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ PMSM ] [ atoms ] C3 CG331 -0.030 0 H31 HGA3 0.090 1 H32 HGA3 0.090 2 H33 HGA3 0.090 3 S1 SG3O2 0.420 4 O11 OG2P1 -0.360 5 O12 OG2P1 -0.360 6 N2 NG311 -0.480 7 H21 HGP1 0.330 8 C4 CG2R61 0.210 9 C51 CG2R61 -0.115 10 H51 HGR61 0.115 11 C52 CG2R61 -0.115 12 H52 HGR61 0.115 13 C61 CG2R61 -0.115 14 H61 HGR61 0.115 15 C62 CG2R61 -0.115 16 H62 HGR61 0.115 17 C7 CG2R61 -0.115 18 H7 HGR61 0.115 19 [ bonds ] C3 S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C4 C3 H31 C3 H32 C3 H33 C4 C51 C4 C52 C51 C61 C52 C62 C7 C61 C7 C62 C51 H51 C52 H52 C61 H61 C62 H62 C7 H7 [ PMST ] [ atoms ] S1 SG3O2 0.240 0 C2 CG331 0.050 1 H21 HGA3 0.090 2 H22 HGA3 0.090 3 H23 HGA3 0.090 4 O11 OG2P1 -0.320 5 O12 OG2P1 -0.320 6 O3 OG303 -0.240 7 CZ CG2R61 0.320 8 CE1 CG2R61 -0.115 9 HE1 HGR61 0.115 10 CE2 CG2R61 -0.115 11 HE2 HGR61 0.115 12 CD1 CG2R61 -0.115 13 HD1 HGR61 0.115 14 CD2 CG2R61 -0.115 15 HD2 HGR61 0.115 16 CG CG2R61 -0.115 17 HG HGR61 0.115 18 [ bonds ] S1 C2 C2 H21 C2 H22 C2 H23 S1 O11 S1 O12 S1 O3 O3 CZ CZ CE1 CZ CE2 CE1 HE1 CE2 HE2 CE1 CD1 CE2 CD2 CD1 HD1 CD2 HD2 CD1 CG CD2 CG CG HG [ PNPO ] [ atoms ] C1 CG2R61 -0.180 0 H1 HGR61 0.160 1 C2 CG2R61 -0.115 2 H2 HGR61 0.115 3 C3 CG2R61 0.110 4 O3 OG311 -0.530 5 H3 HGP1 0.420 6 C4 CG2R61 -0.115 7 H4 HGR61 0.115 8 C5 CG2R61 -0.180 9 H5 HGR61 0.160 10 C6 CG2R61 0.320 11 N6 NG2O1 0.400 12 O6A OG2N1 -0.340 13 O6B OG2N1 -0.340 14 [ bonds ] C1 H1 C1 C2 C2 H2 C2 C3 C3 O3 O3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 C6 C1 C6 N6 N6 O6A N6 O6B [ PNTM ] [ atoms ] C1 CG321 -0.180 0 H2 HGA2 0.090 1 H3 HGA2 0.090 2 C4 CG321 -0.180 3 H5 HGA2 0.090 4 H6 HGA2 0.090 5 C7 CG321 -0.180 6 H8 HGA2 0.090 7 H9 HGA2 0.090 8 C10 CG321 -0.010 9 H11 HGA2 0.090 10 H12 HGA2 0.090 11 O13 OG301 -0.390 12 C14 CG2R61 0.220 13 C15 CG2R61 -0.115 14 H16 HGR61 0.115 15 C17 CG2R61 -0.115 16 H18 HGR61 0.115 17 C19 CG2R61 -0.115 18 H20 HGR61 0.115 19 C21 CG2R61 -0.115 20 H22 HGR61 0.115 21 C23 CG2R61 0.190 22 C24 CG2N2 0.730 23 N25 NG2P1 -0.600 24 H26 HGP2 0.320 25 H27 HGP2 0.320 26 N28 NG2P1 -0.600 27 H29 HGP2 0.320 28 H30 HGP2 0.320 29 C31 CG321 -0.010 30 H32 HGA2 0.090 31 H33 HGA2 0.090 32 O34 OG301 -0.390 33 C35 CG2R61 0.220 34 C36 CG2R61 -0.115 35 H37 HGR61 0.115 36 C38 CG2R61 -0.115 37 H39 HGR61 0.115 38 C40 CG2R61 -0.115 39 H41 HGR61 0.115 40 C42 CG2R61 -0.115 41 H43 HGR61 0.115 42 C44 CG2R61 0.190 43 C45 CG2N2 0.730 44 N46 NG2P1 -0.600 45 H47 HGP2 0.320 46 H48 HGP2 0.320 47 N49 NG2P1 -0.600 48 H50 HGP2 0.320 49 H51 HGP2 0.320 50 [ bonds ] C1 H2 C1 H3 C1 C4 C4 H5 C4 H6 C1 C7 C7 H8 C7 H9 C4 C10 C10 H11 C10 H12 C10 O13 O13 C14 C14 C15 C15 H16 C15 C17 C17 H18 C14 C19 C19 H20 C19 C21 C21 H22 C17 C23 C21 C23 C23 C24 C24 N25 C24 N28 N25 H26 N25 H27 N28 H29 N28 H30 C7 C31 C31 H32 C31 H33 C31 O34 O34 C35 C35 C36 C36 H37 C36 C38 C38 H39 C35 C40 C40 H41 C40 C42 C42 H43 C38 C44 C42 C44 C44 C45 C45 N46 C45 N49 N46 H47 N46 H48 N49 H50 N49 H51 [ impropers ] C24 N25 N28 C23 C45 N46 N49 C44 [ POPA ] [ atoms ] P PL 1.500 0 O13 O2L -0.820 1 O14 O2L -0.820 2 O12 OHL -0.680 3 H12 HOL 0.340 4 O11 OSLP -0.620 5 C1 CTL2 -0.080 6 HA HAL2 0.090 7 HB HAL2 0.090 8 C2 CTL1 0.170 9 HS HAL1 0.090 10 O21 OSL -0.490 11 C21 CL 0.900 12 O22 OBL -0.630 13 C22 CTL2 -0.220 14 H2R HAL2 0.090 15 H2S HAL2 0.090 16 C3 CTL2 0.080 17 HX HAL2 0.090 18 HY HAL2 0.090 19 O31 OSL -0.490 20 C31 CL 0.900 21 O32 OBL -0.630 22 C32 CTL2 -0.220 23 H2X HAL2 0.090 24 H2Y HAL2 0.090 25 C23 CTL2 -0.180 26 H3R HAL2 0.090 27 H3S HAL2 0.090 28 C24 CTL2 -0.180 29 H4R HAL2 0.090 30 H4S HAL2 0.090 31 C25 CTL2 -0.180 32 H5R HAL2 0.090 33 H5S HAL2 0.090 34 C26 CTL2 -0.180 35 H6R HAL2 0.090 36 H6S HAL2 0.090 37 C27 CTL2 -0.180 38 H7R HAL2 0.090 39 H7S HAL2 0.090 40 C28 CTL2 -0.180 41 H8R HAL2 0.090 42 H8S HAL2 0.090 43 C29 CEL1 -0.150 44 H91 HEL1 0.150 45 C210 CEL1 -0.150 46 H101 HEL1 0.150 47 C211 CTL2 -0.180 48 H11R HAL2 0.090 49 H11S HAL2 0.090 50 C212 CTL2 -0.180 51 H12R HAL2 0.090 52 H12S HAL2 0.090 53 C213 CTL2 -0.180 54 H13R HAL2 0.090 55 H13S HAL2 0.090 56 C214 CTL2 -0.180 57 H14R HAL2 0.090 58 H14S HAL2 0.090 59 C215 CTL2 -0.180 60 H15R HAL2 0.090 61 H15S HAL2 0.090 62 C216 CTL2 -0.180 63 H16R HAL2 0.090 64 H16S HAL2 0.090 65 C217 CTL2 -0.180 66 H17R HAL2 0.090 67 H17S HAL2 0.090 68 C218 CTL3 -0.270 69 H18R HAL3 0.090 70 H18S HAL3 0.090 71 H18T HAL3 0.090 72 C33 CTL2 -0.180 73 H3X HAL2 0.090 74 H3Y HAL2 0.090 75 C34 CTL2 -0.180 76 H4X HAL2 0.090 77 H4Y HAL2 0.090 78 C35 CTL2 -0.180 79 H5X HAL2 0.090 80 H5Y HAL2 0.090 81 C36 CTL2 -0.180 82 H6X HAL2 0.090 83 H6Y HAL2 0.090 84 C37 CTL2 -0.180 85 H7X HAL2 0.090 86 H7Y HAL2 0.090 87 C38 CTL2 -0.180 88 H8X HAL2 0.090 89 H8Y HAL2 0.090 90 C39 CTL2 -0.180 91 H9X HAL2 0.090 92 H9Y HAL2 0.090 93 C310 CTL2 -0.180 94 H10X HAL2 0.090 95 H10Y HAL2 0.090 96 C311 CTL2 -0.180 97 H11X HAL2 0.090 98 H11Y HAL2 0.090 99 C312 CTL2 -0.180 100 H12X HAL2 0.090 101 H12Y HAL2 0.090 102 C313 CTL2 -0.180 103 H13X HAL2 0.090 104 H13Y HAL2 0.090 105 C314 CTL2 -0.180 106 H14X HAL2 0.090 107 H14Y HAL2 0.090 108 C315 CTL2 -0.180 109 H15X HAL2 0.090 110 H15Y HAL2 0.090 111 C316 CTL3 -0.270 112 H16X HAL3 0.090 113 H16Y HAL3 0.090 114 H16Z HAL3 0.090 115 [ bonds ] O12 P P O11 P O13 P O14 O12 H12 O11 C1 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H91 C210 H101 C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 C217 C217 H17R C217 H17S C217 C218 C218 H18R C218 H18S C218 H18T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 H16Z C21 O22 C29 C210 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ POPC ] [ atoms ] N NTL -0.600 0 C12 CTL2 -0.100 1 H12A HL 0.250 2 H12B HL 0.250 3 C13 CTL5 -0.350 4 H13A HL 0.250 5 H13B HL 0.250 6 H13C HL 0.250 7 C14 CTL5 -0.350 8 H14A HL 0.250 9 H14B HL 0.250 10 H14C HL 0.250 11 C15 CTL5 -0.350 12 H15A HL 0.250 13 H15B HL 0.250 14 H15C HL 0.250 15 C11 CTL2 -0.080 16 H11A HAL2 0.090 17 H11B HAL2 0.090 18 P PL 1.500 19 O13 O2L -0.780 20 O14 O2L -0.780 21 O12 OSLP -0.570 22 O11 OSLP -0.570 23 C1 CTL2 -0.080 24 HA HAL2 0.090 25 HB HAL2 0.090 26 C2 CTL1 0.170 27 HS HAL1 0.090 28 O21 OSL -0.490 29 C21 CL 0.900 30 O22 OBL -0.630 31 C22 CTL2 -0.220 32 H2R HAL2 0.090 33 H2S HAL2 0.090 34 C3 CTL2 0.080 35 HX HAL2 0.090 36 HY HAL2 0.090 37 O31 OSL -0.490 38 C31 CL 0.900 39 O32 OBL -0.630 40 C32 CTL2 -0.220 41 H2X HAL2 0.090 42 H2Y HAL2 0.090 43 C23 CTL2 -0.180 44 H3R HAL2 0.090 45 H3S HAL2 0.090 46 C24 CTL2 -0.180 47 H4R HAL2 0.090 48 H4S HAL2 0.090 49 C25 CTL2 -0.180 50 H5R HAL2 0.090 51 H5S HAL2 0.090 52 C26 CTL2 -0.180 53 H6R HAL2 0.090 54 H6S HAL2 0.090 55 C27 CTL2 -0.180 56 H7R HAL2 0.090 57 H7S HAL2 0.090 58 C28 CTL2 -0.180 59 H8R HAL2 0.090 60 H8S HAL2 0.090 61 C29 CEL1 -0.150 62 H91 HEL1 0.150 63 C210 CEL1 -0.150 64 H101 HEL1 0.150 65 C211 CTL2 -0.180 66 H11R HAL2 0.090 67 H11S HAL2 0.090 68 C212 CTL2 -0.180 69 H12R HAL2 0.090 70 H12S HAL2 0.090 71 C213 CTL2 -0.180 72 H13R HAL2 0.090 73 H13S HAL2 0.090 74 C214 CTL2 -0.180 75 H14R HAL2 0.090 76 H14S HAL2 0.090 77 C215 CTL2 -0.180 78 H15R HAL2 0.090 79 H15S HAL2 0.090 80 C216 CTL2 -0.180 81 H16R HAL2 0.090 82 H16S HAL2 0.090 83 C217 CTL2 -0.180 84 H17R HAL2 0.090 85 H17S HAL2 0.090 86 C218 CTL3 -0.270 87 H18R HAL3 0.090 88 H18S HAL3 0.090 89 H18T HAL3 0.090 90 C33 CTL2 -0.180 91 H3X HAL2 0.090 92 H3Y HAL2 0.090 93 C34 CTL2 -0.180 94 H4X HAL2 0.090 95 H4Y HAL2 0.090 96 C35 CTL2 -0.180 97 H5X HAL2 0.090 98 H5Y HAL2 0.090 99 C36 CTL2 -0.180 100 H6X HAL2 0.090 101 H6Y HAL2 0.090 102 C37 CTL2 -0.180 103 H7X HAL2 0.090 104 H7Y HAL2 0.090 105 C38 CTL2 -0.180 106 H8X HAL2 0.090 107 H8Y HAL2 0.090 108 C39 CTL2 -0.180 109 H9X HAL2 0.090 110 H9Y HAL2 0.090 111 C310 CTL2 -0.180 112 H10X HAL2 0.090 113 H10Y HAL2 0.090 114 C311 CTL2 -0.180 115 H11X HAL2 0.090 116 H11Y HAL2 0.090 117 C312 CTL2 -0.180 118 H12X HAL2 0.090 119 H12Y HAL2 0.090 120 C313 CTL2 -0.180 121 H13X HAL2 0.090 122 H13Y HAL2 0.090 123 C314 CTL2 -0.180 124 H14X HAL2 0.090 125 H14Y HAL2 0.090 126 C315 CTL2 -0.180 127 H15X HAL2 0.090 128 H15Y HAL2 0.090 129 C316 CTL3 -0.270 130 H16X HAL3 0.090 131 H16Y HAL3 0.090 132 H16Z HAL3 0.090 133 [ bonds ] N C13 N C14 N C15 C13 H13A C13 H13B C13 H13C C14 H14A C14 H14B C14 H14C C15 H15A C15 H15B C15 H15C N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O11 C1 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H91 C210 H101 C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 C217 C217 H17R C217 H17S C217 C218 C218 H18R C218 H18S C218 H18T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 H16Z C21 O22 C29 C210 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ POPE ] [ atoms ] N NH3L -0.300 0 HN1 HCL 0.330 1 HN2 HCL 0.330 2 HN3 HCL 0.330 3 C12 CTL2 0.130 4 H12A HAL2 0.090 5 H12B HAL2 0.090 6 C11 CTL2 -0.080 7 H11A HAL2 0.090 8 H11B HAL2 0.090 9 P PL 1.500 10 O13 O2L -0.780 11 O14 O2L -0.780 12 O11 OSLP -0.570 13 O12 OSLP -0.570 14 C1 CTL2 -0.080 15 HA HAL2 0.090 16 HB HAL2 0.090 17 C2 CTL1 0.170 18 HS HAL1 0.090 19 O21 OSL -0.490 20 C21 CL 0.900 21 O22 OBL -0.630 22 C22 CTL2 -0.220 23 H2R HAL2 0.090 24 H2S HAL2 0.090 25 C3 CTL2 0.080 26 HX HAL2 0.090 27 HY HAL2 0.090 28 O31 OSL -0.490 29 C31 CL 0.900 30 O32 OBL -0.630 31 C32 CTL2 -0.220 32 H2X HAL2 0.090 33 H2Y HAL2 0.090 34 C23 CTL2 -0.180 35 H3R HAL2 0.090 36 H3S HAL2 0.090 37 C24 CTL2 -0.180 38 H4R HAL2 0.090 39 H4S HAL2 0.090 40 C25 CTL2 -0.180 41 H5R HAL2 0.090 42 H5S HAL2 0.090 43 C26 CTL2 -0.180 44 H6R HAL2 0.090 45 H6S HAL2 0.090 46 C27 CTL2 -0.180 47 H7R HAL2 0.090 48 H7S HAL2 0.090 49 C28 CTL2 -0.180 50 H8R HAL2 0.090 51 H8S HAL2 0.090 52 C29 CEL1 -0.150 53 H91 HEL1 0.150 54 C210 CEL1 -0.150 55 H101 HEL1 0.150 56 C211 CTL2 -0.180 57 H11R HAL2 0.090 58 H11S HAL2 0.090 59 C212 CTL2 -0.180 60 H12R HAL2 0.090 61 H12S HAL2 0.090 62 C213 CTL2 -0.180 63 H13R HAL2 0.090 64 H13S HAL2 0.090 65 C214 CTL2 -0.180 66 H14R HAL2 0.090 67 H14S HAL2 0.090 68 C215 CTL2 -0.180 69 H15R HAL2 0.090 70 H15S HAL2 0.090 71 C216 CTL2 -0.180 72 H16R HAL2 0.090 73 H16S HAL2 0.090 74 C217 CTL2 -0.180 75 H17R HAL2 0.090 76 H17S HAL2 0.090 77 C218 CTL3 -0.270 78 H18R HAL3 0.090 79 H18S HAL3 0.090 80 H18T HAL3 0.090 81 C33 CTL2 -0.180 82 H3X HAL2 0.090 83 H3Y HAL2 0.090 84 C34 CTL2 -0.180 85 H4X HAL2 0.090 86 H4Y HAL2 0.090 87 C35 CTL2 -0.180 88 H5X HAL2 0.090 89 H5Y HAL2 0.090 90 C36 CTL2 -0.180 91 H6X HAL2 0.090 92 H6Y HAL2 0.090 93 C37 CTL2 -0.180 94 H7X HAL2 0.090 95 H7Y HAL2 0.090 96 C38 CTL2 -0.180 97 H8X HAL2 0.090 98 H8Y HAL2 0.090 99 C39 CTL2 -0.180 100 H9X HAL2 0.090 101 H9Y HAL2 0.090 102 C310 CTL2 -0.180 103 H10X HAL2 0.090 104 H10Y HAL2 0.090 105 C311 CTL2 -0.180 106 H11X HAL2 0.090 107 H11Y HAL2 0.090 108 C312 CTL2 -0.180 109 H12X HAL2 0.090 110 H12Y HAL2 0.090 111 C313 CTL2 -0.180 112 H13X HAL2 0.090 113 H13Y HAL2 0.090 114 C314 CTL2 -0.180 115 H14X HAL2 0.090 116 H14Y HAL2 0.090 117 C315 CTL2 -0.180 118 H15X HAL2 0.090 119 H15Y HAL2 0.090 120 C316 CTL3 -0.270 121 H16X HAL3 0.090 122 H16Y HAL3 0.090 123 H16Z HAL3 0.090 124 [ bonds ] N HN1 N HN2 N HN3 N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C1 O11 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H91 C210 H101 C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 C217 C217 H17R C217 H17S C217 C218 C218 H18R C218 H18S C218 H18T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 H16Z C21 O22 C29 C210 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ POPG ] [ atoms ] C13 CTL2 0.050 0 H13A HAL2 0.090 1 H13B HAL2 0.090 2 OC3 OHL -0.650 3 HO3 HOL 0.420 4 C12 CTL1 0.140 5 H12A HAL1 0.090 6 OC2 OHL -0.650 7 HO2 HOL 0.420 8 C11 CTL2 -0.080 9 H11A HAL2 0.090 10 H11B HAL2 0.090 11 P PL 1.500 12 O13 O2L -0.780 13 O14 O2L -0.780 14 O12 OSLP -0.570 15 O11 OSLP -0.570 16 C1 CTL2 -0.080 17 HA HAL2 0.090 18 HB HAL2 0.090 19 C2 CTL1 0.170 20 HS HAL1 0.090 21 O21 OSL -0.490 22 C21 CL 0.900 23 O22 OBL -0.630 24 C22 CTL2 -0.220 25 H2R HAL2 0.090 26 H2S HAL2 0.090 27 C3 CTL2 0.080 28 HX HAL2 0.090 29 HY HAL2 0.090 30 O31 OSL -0.490 31 C31 CL 0.900 32 O32 OBL -0.630 33 C32 CTL2 -0.220 34 H2X HAL2 0.090 35 H2Y HAL2 0.090 36 C23 CTL2 -0.180 37 H3R HAL2 0.090 38 H3S HAL2 0.090 39 C24 CTL2 -0.180 40 H4R HAL2 0.090 41 H4S HAL2 0.090 42 C25 CTL2 -0.180 43 H5R HAL2 0.090 44 H5S HAL2 0.090 45 C26 CTL2 -0.180 46 H6R HAL2 0.090 47 H6S HAL2 0.090 48 C27 CTL2 -0.180 49 H7R HAL2 0.090 50 H7S HAL2 0.090 51 C28 CTL2 -0.180 52 H8R HAL2 0.090 53 H8S HAL2 0.090 54 C29 CEL1 -0.150 55 H91 HEL1 0.150 56 C210 CEL1 -0.150 57 H101 HEL1 0.150 58 C211 CTL2 -0.180 59 H11R HAL2 0.090 60 H11S HAL2 0.090 61 C212 CTL2 -0.180 62 H12R HAL2 0.090 63 H12S HAL2 0.090 64 C213 CTL2 -0.180 65 H13R HAL2 0.090 66 H13S HAL2 0.090 67 C214 CTL2 -0.180 68 H14R HAL2 0.090 69 H14S HAL2 0.090 70 C215 CTL2 -0.180 71 H15R HAL2 0.090 72 H15S HAL2 0.090 73 C216 CTL2 -0.180 74 H16R HAL2 0.090 75 H16S HAL2 0.090 76 C217 CTL2 -0.180 77 H17R HAL2 0.090 78 H17S HAL2 0.090 79 C218 CTL3 -0.270 80 H18R HAL3 0.090 81 H18S HAL3 0.090 82 H18T HAL3 0.090 83 C33 CTL2 -0.180 84 H3X HAL2 0.090 85 H3Y HAL2 0.090 86 C34 CTL2 -0.180 87 H4X HAL2 0.090 88 H4Y HAL2 0.090 89 C35 CTL2 -0.180 90 H5X HAL2 0.090 91 H5Y HAL2 0.090 92 C36 CTL2 -0.180 93 H6X HAL2 0.090 94 H6Y HAL2 0.090 95 C37 CTL2 -0.180 96 H7X HAL2 0.090 97 H7Y HAL2 0.090 98 C38 CTL2 -0.180 99 H8X HAL2 0.090 100 H8Y HAL2 0.090 101 C39 CTL2 -0.180 102 H9X HAL2 0.090 103 H9Y HAL2 0.090 104 C310 CTL2 -0.180 105 H10X HAL2 0.090 106 H10Y HAL2 0.090 107 C311 CTL2 -0.180 108 H11X HAL2 0.090 109 H11Y HAL2 0.090 110 C312 CTL2 -0.180 111 H12X HAL2 0.090 112 H12Y HAL2 0.090 113 C313 CTL2 -0.180 114 H13X HAL2 0.090 115 H13Y HAL2 0.090 116 C314 CTL2 -0.180 117 H14X HAL2 0.090 118 H14Y HAL2 0.090 119 C315 CTL2 -0.180 120 H15X HAL2 0.090 121 H15Y HAL2 0.090 122 C316 CTL3 -0.270 123 H16X HAL3 0.090 124 H16Y HAL3 0.090 125 H16Z HAL3 0.090 126 [ bonds ] HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 HO2 OC2 OC2 C12 C12 H12A C12 C11 C11 H11A C11 H11B C11 O12 O11 C1 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H91 C210 H101 C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 C217 C217 H17R C217 H17S C217 C218 C218 H18R C218 H18S C218 H18T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 H16Z C21 O22 C29 C210 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ POPS ] [ atoms ] N NH3L -0.300 0 HN1 HCL 0.330 1 HN2 HCL 0.330 2 HN3 HCL 0.330 3 C12 CTL1 0.210 4 H12A HBL 0.100 5 C13 CCL 0.340 6 O13A OCL -0.670 7 O13B OCL -0.670 8 C11 CTL2 -0.080 9 H11A HAL2 0.090 10 H11B HAL2 0.090 11 P PL 1.500 12 O13 O2L -0.780 13 O14 O2L -0.780 14 O12 OSLP -0.570 15 O11 OSLP -0.570 16 C1 CTL2 -0.080 17 HA HAL2 0.090 18 HB HAL2 0.090 19 C2 CTL1 0.170 20 HS HAL1 0.090 21 O21 OSL -0.490 22 C21 CL 0.900 23 O22 OBL -0.630 24 C22 CTL2 -0.220 25 H2R HAL2 0.090 26 H2S HAL2 0.090 27 C3 CTL2 0.080 28 HX HAL2 0.090 29 HY HAL2 0.090 30 O31 OSL -0.490 31 C31 CL 0.900 32 O32 OBL -0.630 33 C32 CTL2 -0.220 34 H2X HAL2 0.090 35 H2Y HAL2 0.090 36 C23 CTL2 -0.180 37 H3R HAL2 0.090 38 H3S HAL2 0.090 39 C24 CTL2 -0.180 40 H4R HAL2 0.090 41 H4S HAL2 0.090 42 C25 CTL2 -0.180 43 H5R HAL2 0.090 44 H5S HAL2 0.090 45 C26 CTL2 -0.180 46 H6R HAL2 0.090 47 H6S HAL2 0.090 48 C27 CTL2 -0.180 49 H7R HAL2 0.090 50 H7S HAL2 0.090 51 C28 CTL2 -0.180 52 H8R HAL2 0.090 53 H8S HAL2 0.090 54 C29 CEL1 -0.150 55 H91 HEL1 0.150 56 C210 CEL1 -0.150 57 H101 HEL1 0.150 58 C211 CTL2 -0.180 59 H11R HAL2 0.090 60 H11S HAL2 0.090 61 C212 CTL2 -0.180 62 H12R HAL2 0.090 63 H12S HAL2 0.090 64 C213 CTL2 -0.180 65 H13R HAL2 0.090 66 H13S HAL2 0.090 67 C214 CTL2 -0.180 68 H14R HAL2 0.090 69 H14S HAL2 0.090 70 C215 CTL2 -0.180 71 H15R HAL2 0.090 72 H15S HAL2 0.090 73 C216 CTL2 -0.180 74 H16R HAL2 0.090 75 H16S HAL2 0.090 76 C217 CTL2 -0.180 77 H17R HAL2 0.090 78 H17S HAL2 0.090 79 C218 CTL3 -0.270 80 H18R HAL3 0.090 81 H18S HAL3 0.090 82 H18T HAL3 0.090 83 C33 CTL2 -0.180 84 H3X HAL2 0.090 85 H3Y HAL2 0.090 86 C34 CTL2 -0.180 87 H4X HAL2 0.090 88 H4Y HAL2 0.090 89 C35 CTL2 -0.180 90 H5X HAL2 0.090 91 H5Y HAL2 0.090 92 C36 CTL2 -0.180 93 H6X HAL2 0.090 94 H6Y HAL2 0.090 95 C37 CTL2 -0.180 96 H7X HAL2 0.090 97 H7Y HAL2 0.090 98 C38 CTL2 -0.180 99 H8X HAL2 0.090 100 H8Y HAL2 0.090 101 C39 CTL2 -0.180 102 H9X HAL2 0.090 103 H9Y HAL2 0.090 104 C310 CTL2 -0.180 105 H10X HAL2 0.090 106 H10Y HAL2 0.090 107 C311 CTL2 -0.180 108 H11X HAL2 0.090 109 H11Y HAL2 0.090 110 C312 CTL2 -0.180 111 H12X HAL2 0.090 112 H12Y HAL2 0.090 113 C313 CTL2 -0.180 114 H13X HAL2 0.090 115 H13Y HAL2 0.090 116 C314 CTL2 -0.180 117 H14X HAL2 0.090 118 H14Y HAL2 0.090 119 C315 CTL2 -0.180 120 H15X HAL2 0.090 121 H15Y HAL2 0.090 122 C316 CTL3 -0.270 123 H16X HAL3 0.090 124 H16Y HAL3 0.090 125 H16Z HAL3 0.090 126 [ bonds ] N HN1 N HN2 N HN3 N C12 O13B C13 C13 C12 C12 H12A C12 C11 C1 O11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H91 C210 H101 C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 C217 C217 H17R C217 H17S C217 C218 C218 H18R C218 H18S C218 H18T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 H16Z C13 O13A C21 O22 C29 C210 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A [ POT ] [ atoms ] POT POT 1.000 0 [ PPH1 ] [ atoms ] CG CG2R61 -0.115 0 HG HGR61 0.115 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.210 6 HE1 HGR61 0.210 7 CE2 CG2R61 -0.210 8 HE2 HGR61 0.210 9 CZ CG2R61 -0.160 10 OH OG303 -0.360 11 P1 PG1 1.400 12 O2 OG311 -0.750 13 H2 HGP1 0.390 14 O3 OG2P1 -0.760 15 O4 OG2P1 -0.760 16 [ bonds ] CG CD1 CG CD2 CD1 CE1 CD2 CE2 CE1 CZ CE2 CZ CZ OH CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 P1 OH P1 O2 P1 O3 P1 O4 O2 H2 [ PPI1 ] [ atoms ] C1 CG331 -0.170 0 O11 OG303 -0.620 1 P1 PG1 1.500 2 O12 OG304 -0.740 3 O13 OG2P1 -0.820 4 O14 OG2P1 -0.820 5 P2 PG2 1.100 6 O22 OG2P1 -0.900 7 O23 OG2P1 -0.900 8 O24 OG2P1 -0.900 9 H11 HGA3 0.090 10 H12 HGA3 0.090 11 H13 HGA3 0.090 12 [ bonds ] P1 O11 P1 O12 P1 O13 P1 O14 O11 C1 C1 H11 C1 H12 C1 H13 O12 P2 P2 O22 P2 O23 P2 O24 [ PPI2 ] [ atoms ] C1 CG331 -0.170 0 O11 OG303 -0.620 1 P1 PG1 1.460 2 O12 OG304 -0.630 3 O13 OG2P1 -0.830 4 O14 OG2P1 -0.830 5 P2 PG1 1.340 6 O22 OG311 -0.710 7 H22 HGP1 0.440 8 O23 OG2P1 -0.860 9 O24 OG2P1 -0.860 10 H11 HGA3 0.090 11 H12 HGA3 0.090 12 H13 HGA3 0.090 13 [ bonds ] P1 O11 P1 O12 P1 O13 P1 O14 O11 C1 C1 H11 C1 H12 C1 H13 O12 P2 P2 O22 P2 O23 P2 O24 O22 H22 [ PRAC ] [ atoms ] C1 CG2DC3 -0.420 0 H11 HGA5 0.210 1 H12 HGA5 0.210 2 C2 CG2DC1 -0.250 3 H21 HGA4 0.150 4 CG CG2O3 0.620 5 OD1 OG2D2 -0.760 6 OD2 OG2D2 -0.760 7 [ bonds ] C1 H11 C1 H12 C1 C2 C2 H21 C2 CG CG OD1 CG OD2 [ impropers ] CG OD2 OD1 C2 [ PRAL ] [ atoms ] C1 CG2DC3 -0.420 0 H11 HGA5 0.210 1 H12 HGA5 0.210 2 C2 CG2DC1 -0.040 3 H21 HGA4 0.150 4 CG CG2O4 0.270 5 OD1 OG2D1 -0.510 6 H HGR52 0.130 7 [ bonds ] C1 H11 C1 H12 C1 C2 C2 H21 C2 CG CG OD1 CG H [ impropers ] CG C2 OD1 H [ PRAM ] [ atoms ] CC CG321 -0.180 0 C CG2O1 0.550 1 N NG2S2 -0.620 2 HC HGP1 0.320 3 HT HGP1 0.300 4 O OG2D1 -0.550 5 HC1 HGA2 0.090 6 HC2 HGA2 0.090 7 C1 CG331 -0.270 8 H11 HGA3 0.090 9 H12 HGA3 0.090 10 H13 HGA3 0.090 11 [ bonds ] C N N HC N HT C CC CC HC1 CC HC2 CC C1 C1 H11 C1 H12 C1 H13 C O [ impropers ] C CC N O [ PRLD ] [ atoms ] N1 NG3C51 -0.860 0 H1 HGP1 0.360 1 C2 CG3C52 0.100 2 H21 HGA2 0.090 3 H22 HGA2 0.090 4 C3 CG3C52 -0.210 5 H31 HGA2 0.090 6 H32 HGA2 0.090 7 C4 CG3C52 -0.210 8 H41 HGA2 0.090 9 H42 HGA2 0.090 10 C5 CG3C52 0.100 11 H51 HGA2 0.090 12 H52 HGA2 0.090 13 [ bonds ] N1 C2 C2 C3 C3 C4 C4 C5 C5 N1 N1 H1 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C5 H51 C5 H52 [ PRLP ] [ atoms ] N1 NG3P2 -0.220 0 H11 HGP2 0.340 1 H12 HGP2 0.340 2 C2 CG3C54 -0.350 3 H21 HGA2 0.280 4 H22 HGA2 0.280 5 C3 CG3C52 -0.120 6 H31 HGA2 0.090 7 H32 HGA2 0.090 8 C4 CG3C52 -0.120 9 H41 HGA2 0.090 10 H42 HGA2 0.090 11 C5 CG3C54 -0.350 12 H51 HGA2 0.280 13 H52 HGA2 0.280 14 [ bonds ] N1 H11 N1 H12 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C5 H51 C5 H52 N1 C2 C2 C3 C3 C4 C4 C5 C5 N1 [ PRO ] [ atoms ] N N -0.290 0 CD CP3 0.000 1 HD1 HA2 0.090 2 HD2 HA2 0.090 3 CA CP1 0.020 4 HA HB1 0.090 5 CB CP2 -0.180 6 HB1 HA2 0.090 7 HB2 HA2 0.090 8 CG CP2 -0.180 9 HG1 HA2 0.090 10 HG2 HA2 0.090 11 C C 0.510 12 O O -0.510 13 [ bonds ] C CA C +N N CA CA CB CB CG CG CD N CD HA CA HG1 CG HG2 CG HD1 CD HD2 CD HB1 CB HB2 CB O C [ impropers ] N -C CA CD C CA +N O [ cmap ] -C N CA C +N [ PRO2 ] [ atoms ] C2 CG311 0.140 0 O2 OG311 -0.650 1 HO2 HGP1 0.420 2 H21 HGA1 0.090 3 C1 CG331 -0.270 4 H11 HGA3 0.090 5 H12 HGA3 0.090 6 H13 HGA3 0.090 7 C3 CG331 -0.270 8 H31 HGA3 0.090 9 H32 HGA3 0.090 10 H33 HGA3 0.090 11 [ bonds ] C1 C2 C2 C3 C2 O2 C2 H21 O2 HO2 C1 H11 C1 H12 C1 H13 C3 H31 C3 H32 C3 H33 [ PROA ] [ atoms ] C2 CG321 -0.280 0 C1 CG2O3 0.620 1 H21 HGA2 0.090 2 H22 HGA2 0.090 3 O1 OG2D2 -0.760 4 O2 OG2D2 -0.760 5 C3 CG331 -0.270 6 H31 HGA3 0.090 7 H32 HGA3 0.090 8 H33 HGA3 0.090 9 [ bonds ] C1 C2 C2 C3 C1 O1 C2 H21 C2 H22 C3 H31 C3 H32 C3 H33 C1 O2 [ impropers ] C1 O2 O1 C2 [ PROH ] [ atoms ] O1 OG311 -0.650 0 HO1 HGP1 0.420 1 C1 CG321 0.050 2 H11 HGA2 0.090 3 H12 HGA2 0.090 4 C2 CG321 -0.180 5 H21 HGA2 0.090 6 H22 HGA2 0.090 7 C3 CG331 -0.270 8 H31 HGA3 0.090 9 H32 HGA3 0.090 10 H33 HGA3 0.090 11 [ bonds ] O1 HO1 O1 C1 C1 H11 C1 H12 C1 C2 C2 H21 C2 H22 C2 C3 C3 H31 C3 H32 C3 H33 [ PROL ] [ atoms ] C1 CG2D2 -0.420 0 H11 HGA5 0.210 1 H12 HGA5 0.210 2 C2 CG2D1 -0.150 3 H21 HGA4 0.150 4 C3 CG321 0.050 5 H31 HGA2 0.090 6 H32 HGA2 0.090 7 OR OG311 -0.650 8 HR HGP1 0.420 9 [ bonds ] C1 C2 C2 C3 C3 OR OR HR H11 C1 H12 C1 H21 C2 H31 C3 H32 C3 [ PROP ] [ atoms ] H11 HCA3A 0.090 0 H12 HCA3A 0.090 1 H13 HCA3A 0.090 2 C1 CC33A -0.270 3 C2 CC32A -0.180 4 H21 HCA2A 0.090 5 H22 HCA2A 0.090 6 H31 HCA3A 0.090 7 H32 HCA3A 0.090 8 H33 HCA3A 0.090 9 C3 CC33A -0.270 10 [ bonds ] c1 h11 c1 h12 c1 h13 c1 c2 c2 h21 c2 h22 c2 c3 c3 h31 c3 h32 c3 h33 [ PRPA ] [ atoms ] H11 HGA3 0.090 0 H12 HGA3 0.090 1 H13 HGA3 0.090 2 C1 CG331 -0.270 3 C2 CG321 -0.180 4 H21 HGA2 0.090 5 H22 HGA2 0.090 6 H31 HGA3 0.090 7 H32 HGA3 0.090 8 H33 HGA3 0.090 9 C3 CG331 -0.270 10 [ bonds ] C1 H11 C1 H12 C1 H13 C1 C2 C2 H21 C2 H22 C2 C3 C3 H31 C3 H32 C3 H33 [ PRPE ] [ atoms ] C1 CG2D2 -0.420 0 H11 HGA5 0.210 1 H12 HGA5 0.210 2 C2 CG2D1 -0.150 3 H21 HGA4 0.150 4 C3 CG331 -0.270 5 H31 HGA3 0.090 6 H32 HGA3 0.090 7 H33 HGA3 0.090 8 [ bonds ] C1 H11 C1 H12 C2 H21 C2 C3 C3 H31 C3 H32 C3 H33 C1 C2 [ PRSH ] [ atoms ] S1 SG311 -0.230 0 HS1 HGP3 0.160 1 C1 CG321 -0.110 2 H11 HGA2 0.090 3 H12 HGA2 0.090 4 C2 CG321 -0.180 5 H21 HGA2 0.090 6 H22 HGA2 0.090 7 C3 CG331 -0.270 8 H31 HGA3 0.090 9 H32 HGA3 0.090 10 H33 HGA3 0.090 11 [ bonds ] S1 HS1 S1 C1 C1 H11 C1 H12 C1 C2 C2 H21 C2 H22 C2 C3 C3 H31 C3 H32 C3 H33 [ PRZP ] [ atoms ] N1 NG3C51 -0.470 0 H1 HGP1 0.350 1 N2 NG3P2 -0.180 2 H21 HGP2 0.370 3 H22 HGP2 0.370 4 C3 CG3C54 -0.300 5 H31 HGA2 0.280 6 H32 HGA2 0.280 7 C4 CG3C52 -0.180 8 H41 HGA2 0.090 9 H42 HGA2 0.090 10 C5 CG3C52 0.120 11 H51 HGA2 0.090 12 H52 HGA2 0.090 13 [ bonds ] N1 H1 N2 H21 N2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C5 H51 C5 H52 N1 N2 N2 C3 C4 C5 C5 N1 C3 C4 [ PSCU ] [ atoms ] CG CG2R61 0.000 0 CD1 CG2R61 -0.115 1 HD1 HGR61 0.115 2 CD2 CG2R61 -0.115 3 HD2 HGR61 0.115 4 CE1 CG2R61 -0.115 5 HE1 HGR61 0.115 6 CE2 CG2R61 0.000 7 CZ CG2R61 0.000 8 C1 CG331 -0.270 9 H11 HGA3 0.090 10 H12 HGA3 0.090 11 H13 HGA3 0.090 12 C2 CG331 -0.270 13 H21 HGA3 0.090 14 H22 HGA3 0.090 15 H23 HGA3 0.090 16 C3 CG331 -0.270 17 H31 HGA3 0.090 18 H32 HGA3 0.090 19 H33 HGA3 0.090 20 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 CG C3 CD1 HD1 CD2 HD2 CE1 HE1 CE2 C2 CZ C1 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 C3 H31 C3 H32 C3 H33 [ PSICOS ] [ atoms ] C1 CC322 0.090 0 H11 HCA2 0.090 1 H12 HCA2 0.090 2 O1 OC311 -0.650 3 HO1 HCP1 0.420 4 C2 CC2O3 0.400 5 O2 OC2D3 -0.480 6 C3 CC312 0.180 7 H3 HCA1 0.090 8 O3 OC311 -0.650 9 HO3 HCP1 0.420 10 C4 CC312 0.140 11 H4 HCA1 0.090 12 O4 OC311 -0.650 13 HO4 HCP1 0.420 14 C5 CC312 0.140 15 H5 HCA1 0.090 16 O5 OC311 -0.650 17 HO5 HCP1 0.420 18 C6 CC322 0.050 19 H61 HCA2 0.090 20 H62 HCA2 0.090 21 O6 OC311 -0.650 22 HO6 HCP1 0.420 23 [ bonds ] C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 C2 O2 C2 C3 C3 H3 C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 [ impropers ] C2 C1 C3 O2 [ PSMT ] [ atoms ] S1 SG3O2 0.220 0 N2 NG321 -0.460 1 H21 HGP1 0.350 2 H22 HGP1 0.350 3 O11 OG2P1 -0.280 4 O12 OG2P1 -0.280 5 O3 OG303 -0.240 6 CZ CG2R61 0.340 7 CE1 CG2R61 -0.115 8 HE1 HGR61 0.115 9 CE2 CG2R61 -0.115 10 HE2 HGR61 0.115 11 CD1 CG2R61 -0.115 12 HD1 HGR61 0.115 13 CD2 CG2R61 -0.115 14 HD2 HGR61 0.115 15 CG CG2R61 -0.115 16 HG HGR61 0.115 17 [ bonds ] S1 N2 N2 H21 N2 H22 S1 O11 S1 O12 S1 O3 O3 CZ CZ CE1 CZ CE2 CE1 HE1 CE2 HE2 CE1 CD1 CE2 CD2 CD1 HD1 CD2 HD2 CD1 CG CD2 CG CG HG [ PSNA ] [ atoms ] S SG3O1 0.730 0 O1 OG2P1 -0.550 1 O2 OG2P1 -0.550 2 O3 OG2P1 -0.550 3 C1 CG321 -0.260 4 H11 HGA2 0.090 5 H12 HGA2 0.090 6 C2 CG321 -0.180 7 H21 HGA2 0.090 8 H22 HGA2 0.090 9 C3 CG331 -0.270 10 H31 HGA3 0.090 11 H32 HGA3 0.090 12 H33 HGA3 0.090 13 [ bonds ] S O1 S O2 S O3 S C1 C1 H11 C1 H12 C1 C2 C2 H21 C2 H22 C2 C3 C3 H31 C3 H32 C3 H33 [ PSPG ] [ atoms ] C13 CTL2 0.050 0 H13A HAL2 0.090 1 H13B HAL2 0.090 2 OC3 OHL -0.660 3 HO3 HOL 0.430 4 C12 CTL1 0.140 5 H12A HAL1 0.090 6 OC2 OHL -0.660 7 HO2 HOL 0.430 8 C11 CTL2 -0.080 9 H11A HAL2 0.090 10 H11B HAL2 0.090 11 P PL 1.500 12 O13 O2L -0.780 13 O14 O2L -0.780 14 O11 OSLP -0.570 15 O12 OSLP -0.570 16 C1 CTL2 -0.080 17 HA HAL2 0.090 18 HB HAL2 0.090 19 C2 CTL1 0.170 20 HS HAL1 0.090 21 O21 OSL -0.490 22 C21 CL 0.900 23 O22 OBL -0.630 24 C22 CTL2 -0.220 25 H2R HAL2 0.090 26 H2S HAL2 0.090 27 C3 CTL2 0.080 28 HX HAL2 0.090 29 HY HAL2 0.090 30 O31 OSL -0.490 31 C31 CL 0.900 32 O32 OBL -0.630 33 C32 CTL2 -0.220 34 H2X HAL2 0.090 35 H2Y HAL2 0.090 36 C23 CTL2 -0.180 37 H3R HAL2 0.090 38 H3S HAL2 0.090 39 C24 CTL2 -0.180 40 H4R HAL2 0.090 41 H4S HAL2 0.090 42 C25 CTL2 -0.180 43 H5R HAL2 0.090 44 H5S HAL2 0.090 45 C26 CTL2 -0.180 46 H6R HAL2 0.090 47 H6S HAL2 0.090 48 C27 CTL2 -0.180 49 H7R HAL2 0.090 50 H7S HAL2 0.090 51 C28 CTL2 -0.180 52 H8R HAL2 0.090 53 H8S HAL2 0.090 54 C29 CEL1 -0.150 55 H9R HEL1 0.150 56 C210 CEL1 -0.150 57 H10R HEL1 0.150 58 C211 CTL2 -0.180 59 H11R HAL2 0.090 60 H11S HAL2 0.090 61 C212 CTL2 -0.180 62 H12R HAL2 0.090 63 H12S HAL2 0.090 64 C213 CTL2 -0.180 65 H13R HAL2 0.090 66 H13S HAL2 0.090 67 C214 CTL2 -0.180 68 H14R HAL2 0.090 69 H14S HAL2 0.090 70 C215 CTL2 -0.180 71 H15R HAL2 0.090 72 H15S HAL2 0.090 73 C216 CTL3 -0.270 74 H16R HAL3 0.090 75 H16S HAL3 0.090 76 H16T HAL3 0.090 77 C33 CTL2 -0.180 78 H3X HAL2 0.090 79 H3Y HAL2 0.090 80 C34 CTL2 -0.180 81 H4X HAL2 0.090 82 H4Y HAL2 0.090 83 C35 CTL2 -0.180 84 H5X HAL2 0.090 85 H5Y HAL2 0.090 86 C36 CTL2 -0.180 87 H6X HAL2 0.090 88 H6Y HAL2 0.090 89 C37 CTL2 -0.180 90 H7X HAL2 0.090 91 H7Y HAL2 0.090 92 C38 CTL2 -0.180 93 H8X HAL2 0.090 94 H8Y HAL2 0.090 95 C39 CTL2 -0.180 96 H9X HAL2 0.090 97 H9Y HAL2 0.090 98 C310 CTL2 -0.180 99 H10X HAL2 0.090 100 H10Y HAL2 0.090 101 C311 CTL2 -0.180 102 H11X HAL2 0.090 103 H11Y HAL2 0.090 104 C312 CTL2 -0.180 105 H12X HAL2 0.090 106 H12Y HAL2 0.090 107 C313 CTL2 -0.180 108 H13X HAL2 0.090 109 H13Y HAL2 0.090 110 C314 CTL2 -0.180 111 H14X HAL2 0.090 112 H14Y HAL2 0.090 113 C315 CTL2 -0.180 114 H15X HAL2 0.090 115 H15Y HAL2 0.090 116 C316 CTL3 -0.270 117 H16X HAL3 0.090 118 H16Y HAL3 0.090 119 H16Z HAL3 0.090 120 [ bonds ] HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 HO2 OC2 OC2 C12 C12 H12A C12 C11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C1 O11 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C210 H10R C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 H16T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 H16Z C21 O22 C29 C210 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ PTID ] [ atoms ] N1 NG2R62 -0.710 0 C2 CG2R64 0.500 1 H2 HGR62 0.140 2 N3 NG2R62 -0.700 3 C4 CG2R61 0.110 4 H4 HGR62 0.180 5 C5 CG2R61 0.450 6 N6 NG2R60 -0.640 7 C7 CG2R61 0.185 8 H7 HGR62 0.105 9 C8 CG2R61 0.320 10 H8 HGR62 0.090 11 N9 NG2R62 -0.650 12 C10 CG2R64 0.620 13 [ bonds ] N1 C2 C2 N3 N3 C4 C4 C5 C5 N6 N6 C7 C7 C8 C8 N9 N9 C10 C5 C10 N1 C10 C2 H2 C4 H4 C7 H7 C8 H8 [ PUR7 ] [ atoms ] C5 CG2RC0 0.230 0 N7 NG2R51 -0.220 1 H7 HGP1 0.260 2 C8 CG2R53 0.320 3 H8 HGR52 0.120 4 N9 NG2R50 -0.570 5 N1 NG2R62 -0.780 6 C2 CG2R64 0.480 7 H2 HGR62 0.130 8 N3 NG2R62 -0.580 9 C4 CG2RC0 0.210 10 C6 CG2R61 0.310 11 H6 HGR62 0.090 12 [ bonds ] N1 C2 C2 N3 N3 C4 C4 C5 C5 C6 C6 N1 C5 N7 N7 C8 C8 N9 N9 C4 C2 H2 C6 H6 C8 H8 N7 H7 [ PUR9 ] [ atoms ] C5 CG2RC0 0.300 0 N7 NG2R50 -0.730 1 C8 CG2R53 0.370 2 H8 HGR52 0.090 3 N9 NG2R51 -0.190 4 H9 HGP1 0.290 5 N1 NG2R62 -0.730 6 C2 CG2R64 0.500 7 H2 HGR62 0.140 8 N3 NG2R62 -0.770 9 C4 CG2RC0 0.440 10 C6 CG2R61 0.090 11 H6 HGR62 0.200 12 [ bonds ] N1 C2 C2 N3 N3 C4 C4 C5 C5 C6 C6 N1 C5 N7 N7 C8 C8 N9 N9 C4 C2 H2 C6 H6 C8 H8 N9 H9 [ PXYL ] [ atoms ] CG CG2R61 0.000 0 CD1 CG2R61 -0.115 1 HD1 HGR61 0.115 2 CD2 CG2R61 -0.115 3 HD2 HGR61 0.115 4 CE1 CG2R61 -0.115 5 HE1 HGR61 0.115 6 CE2 CG2R61 -0.115 7 HE2 HGR61 0.115 8 CZ CG2R61 0.000 9 C1 CG331 -0.270 10 H11 HGA3 0.090 11 H12 HGA3 0.090 12 H13 HGA3 0.090 13 C2 CG331 -0.270 14 H21 HGA3 0.090 15 H22 HGA3 0.090 16 H23 HGA3 0.090 17 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 CG C2 CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ C1 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 [ PY01 ] [ atoms ] O1 OG3R60 -0.320 0 C2 CG2D1O -0.040 1 H21 HGA4 0.200 2 C3 CG2D1 -0.150 3 H31 HGA4 0.150 4 C4 CG321 -0.180 5 H41 HGA2 0.090 6 H42 HGA2 0.090 7 C5 CG2D1 -0.150 8 H51 HGA4 0.150 9 C6 CG2D1O -0.040 10 H61 HGA4 0.200 11 [ bonds ] O1 C2 C2 H21 C2 C3 C3 H31 C3 C4 C4 H41 C4 H42 C4 C5 C5 H51 C5 C6 C6 H61 C6 O1 [ PY02 ] [ atoms ] O1 OG3R60 -0.370 0 C2 CG321 0.000 1 H21 HGA2 0.090 2 H22 HGA2 0.090 3 C3 CG2DC2 -0.150 4 H31 HGA4 0.150 5 C4 CG2DC2 -0.150 6 H41 HGA4 0.150 7 C5 CG2DC1 -0.150 8 H51 HGA4 0.150 9 C6 CG2D1O 0.000 10 H61 HGA4 0.190 11 [ bonds ] O1 C2 C2 H21 C2 H22 C2 C3 C3 H31 C3 C4 C4 H41 C4 C5 C5 H51 C5 C6 C6 H61 C6 O1 [ PYR1 ] [ atoms ] N1 NG2R60 -0.600 0 C2 CG2R61 0.180 1 C3 CG2R61 -0.115 2 C4 CG2R61 -0.115 3 C5 CG2R61 -0.115 4 C6 CG2R61 0.180 5 H2 HGR62 0.120 6 H3 HGR61 0.115 7 H4 HGR61 0.115 8 H5 HGR61 0.115 9 H6 HGR62 0.120 10 [ bonds ] N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 N1 C2 H2 C3 H3 C4 H4 C5 H5 C6 H6 [ PYRD ] [ atoms ] N1 NG2R62 -0.440 0 N2 NG2R62 -0.440 1 C3 CG2R61 0.310 2 H3 HGR62 0.110 3 C4 CG2R61 -0.160 4 H4 HGR61 0.180 5 C5 CG2R61 -0.160 6 H5 HGR61 0.180 7 C6 CG2R61 0.310 8 H6 HGR62 0.110 9 [ bonds ] N1 N2 N2 C3 C3 C4 C4 C5 C5 C6 C6 N1 C3 H3 C4 H4 C5 H5 C6 H6 [ PYRL ] [ atoms ] C1 CG2R51 -0.040 0 H1 HGR52 0.140 1 C2 CG2R51 -0.250 2 H2 HGR51 0.150 3 C3 CG2R51 -0.250 4 H3 HGR51 0.150 5 C4 CG2R51 -0.040 6 H4 HGR52 0.140 7 N5 NG2R51 -0.350 8 H5 HGP1 0.350 9 [ bonds ] C1 H1 C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 C4 H4 C4 N5 N5 H5 N5 C1 [ PYRM ] [ atoms ] N1 NG2R62 -0.730 0 C2 CG2R64 0.500 1 H2 HGR62 0.140 2 N3 NG2R62 -0.730 3 C4 CG2R61 0.290 4 H4 HGR62 0.120 5 C5 CG2R61 -0.115 6 H5 HGR61 0.115 7 C6 CG2R61 0.290 8 H6 HGR62 0.120 9 [ bonds ] N1 C2 C2 N3 N3 C4 C4 C5 C5 C6 C6 N1 C2 H2 C4 H4 C5 H5 C6 H6 [ PYRZ ] [ atoms ] C1 CG2R51 -0.030 0 H1 HGR52 0.150 1 C2 CG2R51 -0.240 2 H2 HGR51 0.140 3 C3 CG2R52 0.140 4 H3 HGR52 0.130 5 N4 NG2R50 -0.570 6 N5 NG2R51 -0.050 7 H5 HGP1 0.330 8 [ bonds ] C1 H1 C1 C2 C2 H2 C2 C3 C3 H3 C3 N4 N4 N5 N5 H5 N5 C1 [ PYZN ] [ atoms ] N1 NG2R60 -0.560 0 C2 CG2R61 0.180 1 H2 HGR62 0.100 2 C3 CG2R61 0.180 3 H3 HGR62 0.100 4 N4 NG2R60 -0.560 5 C5 CG2R61 0.180 6 H5 HGR62 0.100 7 C6 CG2R61 0.180 8 H6 HGR62 0.100 9 [ bonds ] C6 H6 C6 C5 C5 H5 C5 N4 N4 C3 C3 H3 C3 C2 C2 H2 C2 N1 N1 C6 [ PhPC ] [ atoms ] N NTL -0.600 0 C13 CTL5 -0.350 1 H13A HL 0.250 2 H13B HL 0.250 3 H13C HL 0.250 4 C14 CTL5 -0.350 5 H14A HL 0.250 6 H14B HL 0.250 7 H14C HL 0.250 8 C15 CTL5 -0.350 9 H15A HL 0.250 10 H15B HL 0.250 11 H15C HL 0.250 12 C12 CTL2 -0.100 13 H12A HL 0.250 14 H12B HL 0.250 15 C11 CTL2 -0.080 16 H11A HAL2 0.090 17 H11B HAL2 0.090 18 P PL 1.500 19 O13 O2L -0.780 20 O14 O2L -0.780 21 O11 OSLP -0.570 22 O12 OSLP -0.570 23 C1 CTL2 -0.080 24 HA HAL2 0.090 25 HB HAL2 0.090 26 C2 CTL1 0.170 27 HS HAL1 0.090 28 O21 OSL -0.490 29 C21 CL 0.900 30 O22 OBL -0.630 31 C22 CTL2 -0.220 32 H2R HAL2 0.090 33 H2S HAL2 0.090 34 C3 CTL2 0.080 35 HX HAL2 0.090 36 HY HAL2 0.090 37 O31 OSL -0.490 38 C31 CL 0.900 39 O32 OBL -0.630 40 C32 CTL2 -0.220 41 H2X HAL2 0.090 42 H2Y HAL2 0.090 43 C23 CTL1 -0.090 44 H3R HAL1 0.090 45 C217 CTL3 -0.270 46 H17R HAL3 0.090 47 H17S HAL3 0.090 48 H17T HAL3 0.090 49 C24 CTL2 -0.180 50 H4R HAL2 0.090 51 H4S HAL2 0.090 52 C25 CTL2 -0.180 53 H5R HAL2 0.090 54 H5S HAL2 0.090 55 C26 CTL2 -0.180 56 H6R HAL2 0.090 57 H6S HAL2 0.090 58 C27 CTL1 -0.090 59 H7R HAL1 0.090 60 C218 CTL3 -0.270 61 H18R HAL3 0.090 62 H18S HAL3 0.090 63 H18T HAL3 0.090 64 C28 CTL2 -0.180 65 H8R HAL2 0.090 66 H8S HAL2 0.090 67 C29 CTL2 -0.180 68 H9R HAL2 0.090 69 H9S HAL2 0.090 70 C210 CTL2 -0.180 71 H10R HAL2 0.090 72 H10S HAL2 0.090 73 C211 CTL1 -0.090 74 H11R HAL1 0.090 75 C219 CTL3 -0.270 76 H19R HAL3 0.090 77 H19S HAL3 0.090 78 H19T HAL3 0.090 79 C212 CTL2 -0.180 80 H12R HAL2 0.090 81 H12S HAL2 0.090 82 C213 CTL2 -0.180 83 H13R HAL2 0.090 84 H13S HAL2 0.090 85 C214 CTL2 -0.180 86 H14R HAL2 0.090 87 H14S HAL2 0.090 88 C215 CTL1 -0.090 89 H15R HAL1 0.090 90 C220 CTL3 -0.270 91 H20R HAL3 0.090 92 H20S HAL3 0.090 93 H20T HAL3 0.090 94 C216 CTL3 -0.270 95 H16R HAL3 0.090 96 H16S HAL3 0.090 97 H16T HAL3 0.090 98 C33 CTL1 -0.090 99 H3X HAL1 0.090 100 C317 CTL3 -0.270 101 H17X HAL3 0.090 102 H17Y HAL3 0.090 103 H17Z HAL3 0.090 104 C34 CTL2 -0.180 105 H4X HAL2 0.090 106 H4Y HAL2 0.090 107 C35 CTL2 -0.180 108 H5X HAL2 0.090 109 H5Y HAL2 0.090 110 C36 CTL2 -0.180 111 H6X HAL2 0.090 112 H6Y HAL2 0.090 113 C37 CTL1 -0.090 114 H7X HAL1 0.090 115 C318 CTL3 -0.270 116 H18X HAL3 0.090 117 H18Y HAL3 0.090 118 H18Z HAL3 0.090 119 C38 CTL2 -0.180 120 H8X HAL2 0.090 121 H8Y HAL2 0.090 122 C39 CTL2 -0.180 123 H9X HAL2 0.090 124 H9Y HAL2 0.090 125 C310 CTL2 -0.180 126 H10X HAL2 0.090 127 H10Y HAL2 0.090 128 C311 CTL1 -0.090 129 H11X HAL1 0.090 130 C319 CTL3 -0.270 131 H19X HAL3 0.090 132 H19Y HAL3 0.090 133 H19Z HAL3 0.090 134 C312 CTL2 -0.180 135 H12X HAL2 0.090 136 H12Y HAL2 0.090 137 C313 CTL2 -0.180 138 H13X HAL2 0.090 139 H13Y HAL2 0.090 140 C314 CTL2 -0.180 141 H14X HAL2 0.090 142 H14Y HAL2 0.090 143 C315 CTL1 -0.090 144 H15X HAL1 0.090 145 C320 CTL3 -0.270 146 H20X HAL3 0.090 147 H20Y HAL3 0.090 148 H20Z HAL3 0.090 149 C316 CTL3 -0.270 150 H16X HAL3 0.090 151 H16Y HAL3 0.090 152 H16Z HAL3 0.090 153 [ bonds ] N C13 N C14 N C15 C13 H13A C13 H13B C13 H13C C14 H14A C14 H14B C14 H14C C15 H15A C15 H15B C15 H15C N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C1 O11 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 C217 C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 C218 C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C211 C219 C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 C220 C215 C216 C216 H16R C216 H16S C216 H16T C217 H17R C217 H17S C217 H17T C218 H18R C218 H18S C218 H18T C219 H19R C219 H19S C219 H19T C220 H20R C220 H20S C220 H20T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 C317 C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 C318 C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 C319 C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 C320 C315 C316 C316 H16X C316 H16Y C316 H16Z C317 H17X C317 H17Y C317 H17Z C318 H18X C318 H18Y C318 H18Z C319 H19X C319 H19Y C319 H19Z C320 H20X C320 H20Y C320 H20Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ QINL ] [ atoms ] N1 NG2R60 -0.640 0 C2 CG2R61 0.160 1 H2 HGR62 0.140 2 C3 CG2R61 -0.115 3 H3 HGR61 0.115 4 C4 CG2R61 -0.115 5 H4 HGR61 0.115 6 C5 CG2R61 0.000 7 C6 CG2R61 -0.115 8 H6 HGR61 0.115 9 C7 CG2R61 -0.115 10 H7 HGR61 0.115 11 C8 CG2R61 -0.115 12 H8 HGR61 0.115 13 C9 CG2R61 -0.115 14 H9 HGR61 0.115 15 C10 CG2R61 0.340 16 [ bonds ] N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C5 C10 N1 C10 C2 H2 C3 H3 C4 H4 C6 H6 C7 H7 C8 H8 C9 H9 [ QINU ] [ atoms ] N1 NG3P1 0.130 0 H1 HGP2 0.190 1 C2 CG324 0.030 2 H21 HGA2 0.090 3 H22 HGA2 0.090 4 C6 CG324 0.030 5 H61 HGA2 0.090 6 H62 HGA2 0.090 7 C7 CG324 0.030 8 H71 HGA2 0.090 9 H72 HGA2 0.090 10 C3 CG321 -0.180 11 H31 HGA2 0.090 12 H32 HGA2 0.090 13 C4 CG311 -0.040 14 H4 HGA1 0.090 15 C5 CG321 -0.180 16 H51 HGA2 0.090 17 H52 HGA2 0.090 18 C8 CG321 -0.180 19 H81 HGA2 0.090 20 H82 HGA2 0.090 21 [ bonds ] N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 N1 N1 C7 C7 C8 C8 C4 N1 H1 C4 H4 C2 H21 C2 H22 C3 H31 C3 H32 C5 H51 C5 H52 C6 H61 C6 H62 C7 H71 C7 H72 C8 H81 C8 H82 [ QINX ] [ atoms ] N1 NG2R60 -0.580 0 C2 CG2R61 0.090 1 H2 HGR62 0.160 2 C3 CG2R61 0.090 3 H3 HGR62 0.160 4 N4 NG2R60 -0.580 5 C5 CG2R61 0.330 6 C6 CG2R61 -0.115 7 H6 HGR61 0.115 8 C7 CG2R61 -0.115 9 H7 HGR61 0.115 10 C8 CG2R61 -0.115 11 H8 HGR61 0.115 12 C9 CG2R61 -0.115 13 H9 HGR61 0.115 14 C10 CG2R61 0.330 15 [ bonds ] N1 C2 C2 C3 C3 N4 N4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C5 C10 N1 C10 C2 H2 C3 H3 C6 H6 C7 H7 C8 H8 C9 H9 [ QINZ ] [ atoms ] N1 NG2R62 -0.810 0 C2 CG2R64 0.520 1 H2 HGR62 0.140 2 N3 NG2R62 -0.750 3 C4 CG2R61 0.280 4 H4 HGR62 0.130 5 C5 CG2R61 0.020 6 C6 CG2R61 -0.115 7 H6 HGR61 0.115 8 C7 CG2R61 -0.115 9 H7 HGR61 0.115 10 C8 CG2R61 -0.115 11 H8 HGR61 0.115 12 C9 CG2R61 -0.115 13 H9 HGR61 0.115 14 C10 CG2R61 0.470 15 [ bonds ] N1 C2 C2 N3 N3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C5 C10 N1 C10 C2 H2 C4 H4 C6 H6 C7 H7 C8 H8 C9 H9 [ QMPE ] [ atoms ] N NH3L -0.300 0 HN1 HCL 0.330 1 HN2 HCL 0.330 2 HN3 HCL 0.330 3 C12 CTL2 0.130 4 H12A HAL2 0.090 5 H12B HAL2 0.090 6 C11 CTL2 -0.080 7 H11A HAL2 0.090 8 H11B HAL2 0.090 9 P PL 1.500 10 O13 O2L -0.780 11 O14 O2L -0.780 12 O11 OSLP -0.570 13 O12 OSLP -0.570 14 C1 CTL2 -0.080 15 HA HAL2 0.090 16 HB HAL2 0.090 17 C2 CTL1 0.170 18 HS HAL1 0.090 19 O21 OSL -0.490 20 C21 CL 0.900 21 O22 OBL -0.630 22 C22 CTL2 -0.220 23 H2R HAL2 0.090 24 H2S HAL2 0.090 25 C3 CTL2 0.080 26 HX HAL2 0.090 27 HY HAL2 0.090 28 O31 OSL -0.490 29 C31 CL 0.900 30 O32 OBL -0.630 31 C32 CTL2 -0.220 32 H2X HAL2 0.090 33 H2Y HAL2 0.090 34 C23 CTL2 -0.180 35 H3R HAL2 0.090 36 H3S HAL2 0.090 37 C24 CTL2 -0.180 38 H4R HAL2 0.090 39 H4S HAL2 0.090 40 C25 CTL2 -0.180 41 H5R HAL2 0.090 42 H5S HAL2 0.090 43 C26 CTL2 -0.180 44 H6R HAL2 0.090 45 H6S HAL2 0.090 46 C27 CTL2 -0.180 47 H7R HAL2 0.090 48 H7S HAL2 0.090 49 C28 CTL2 -0.180 50 H8R HAL2 0.090 51 H8S HAL2 0.090 52 C29 CG3RC1 -0.090 53 H9R HGA1 0.090 54 C217 CG3C31 -0.180 55 H17R HGA2 0.090 56 H17S HGA2 0.090 57 C210 CG3RC1 -0.090 58 H10R HGA1 0.090 59 C211 CTL2 -0.180 60 H11R HAL2 0.090 61 H11S HAL2 0.090 62 C212 CTL2 -0.180 63 H12R HAL2 0.090 64 H12S HAL2 0.090 65 C213 CTL2 -0.180 66 H13R HAL2 0.090 67 H13S HAL2 0.090 68 C214 CTL2 -0.180 69 H14R HAL2 0.090 70 H14S HAL2 0.090 71 C215 CTL2 -0.180 72 H15R HAL2 0.090 73 H15S HAL2 0.090 74 C216 CTL3 -0.270 75 H16R HAL3 0.090 76 H16S HAL3 0.090 77 H16T HAL3 0.090 78 C33 CTL2 -0.180 79 H3X HAL2 0.090 80 H3Y HAL2 0.090 81 C34 CTL2 -0.180 82 H4X HAL2 0.090 83 H4Y HAL2 0.090 84 C35 CTL2 -0.180 85 H5X HAL2 0.090 86 H5Y HAL2 0.090 87 C36 CTL2 -0.180 88 H6X HAL2 0.090 89 H6Y HAL2 0.090 90 C37 CTL2 -0.180 91 H7X HAL2 0.090 92 H7Y HAL2 0.090 93 C38 CTL2 -0.180 94 H8X HAL2 0.090 95 H8Y HAL2 0.090 96 C39 CTL2 -0.180 97 H9X HAL2 0.090 98 H9Y HAL2 0.090 99 C310 CTL2 -0.180 100 H10X HAL2 0.090 101 H10Y HAL2 0.090 102 C311 CTL2 -0.180 103 H11X HAL2 0.090 104 H11Y HAL2 0.090 105 C312 CTL2 -0.180 106 H12X HAL2 0.090 107 H12Y HAL2 0.090 108 C313 CTL2 -0.180 109 H13X HAL2 0.090 110 H13Y HAL2 0.090 111 C314 CTL2 -0.180 112 H14X HAL2 0.090 113 H14Y HAL2 0.090 114 C315 CTL3 -0.270 115 H15X HAL3 0.090 116 H15Y HAL3 0.090 117 H15Z HAL3 0.090 118 [ bonds ] N HN1 N HN2 N HN3 N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C1 O11 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H9R C29 C210 C29 C217 C210 H10R C210 C211 C210 C217 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 H16T C217 H17R C217 H17S O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 H15Z C21 O22 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ R3PH ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.020 1 H11' HGA2 0.090 2 H12' HGA2 0.090 3 C4' CG3C52 0.020 4 H41' HGA2 0.090 5 H42' HGA2 0.090 6 C2' CG3C51 0.140 7 H21' HGA1 0.090 8 O2' OG311 -0.650 9 H22' HGP1 0.420 10 C3' CG3C51 0.010 11 H31' HGA1 0.090 12 O3' OG303 -0.620 13 P PG1 1.500 14 O1P OG2P1 -0.820 15 O2P OG2P1 -0.820 16 O3T OG311 -0.670 17 H3T HGP1 0.330 18 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' C1' H11' C1' H12' C2' H21' C2' O2' O2' H22' C3' H31' C4' H41' C4' H42' O3' P P O1P P O2P P O3T O3T H3T [ RIBO ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.020 1 C4' CG3C52 0.020 2 H11' HGA2 0.090 3 H12' HGA2 0.090 4 H41' HGA2 0.090 5 H42' HGA2 0.090 6 C2' CG3C51 0.140 7 H21' HGA1 0.090 8 O2' OG311 -0.650 9 H22' HGP1 0.420 10 C3' CG3C51 0.140 11 H31' HGA1 0.090 12 O3' OG311 -0.650 13 H32' HGP1 0.420 14 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' C1' H11' C1' H12' C2' O2' C2' H21' C3' H31' C4' H41' C4' H42' O2' H22' O3' H32' [ RM3P ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.020 1 H11' HGA2 0.090 2 H12' HGA2 0.090 3 C4' CG3C51 0.110 4 H42' HGA1 0.090 5 C2' CG3C52 -0.180 6 H21' HGA2 0.090 7 H22' HGA2 0.090 8 C3' CG3C51 -0.090 9 H31' HGA1 0.090 10 O3' OG303 -0.400 11 P PG2 1.100 12 O1P OG2P1 -0.900 13 O2P OG2P1 -0.900 14 O3P OG2P1 -0.900 15 C5' CG331 -0.270 16 H51' HGA3 0.090 17 H52' HGA3 0.090 18 H53' HGA3 0.090 19 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' O3' P P O1P P O2P P O3P C4' C5' C5' H51' C5' H52' C5' H53' [ RNUA ] [ atoms ] O4' OG3C51 -0.400 0 C4' CG3C51 0.110 1 H42' HGA1 0.090 2 C1' CG3C51 0.110 3 H12' HGA1 0.090 4 H21' HGA1 0.090 5 C2' CG3C51 0.140 6 O2' OG311 -0.650 7 H22' HGP1 0.420 8 C5 CG2RC0 0.280 9 N7 NG2R50 -0.710 10 C8 CG2R53 0.340 11 H8 HGR52 0.120 12 N9 NG2R51 -0.050 13 N1 NG2R62 -0.740 14 C2 CG2R64 0.500 15 H2 HGR62 0.130 16 N3 NG2R62 -0.750 17 C4 CG2RC0 0.430 18 C6 CG2R64 0.460 19 N6 NG2S3 -0.770 20 H61 HGP4 0.380 21 H62 HGP4 0.380 22 H31' HGA1 0.090 23 C3' CG3C51 0.140 24 O3' OG311 -0.650 25 H32' HGP1 0.420 26 C5' CG321 0.050 27 H51' HGA2 0.090 28 H52' HGA2 0.090 29 O5' OG311 -0.650 30 H5T HGP1 0.420 31 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' C3' O3' C1' H12' C2' H21' C2' O2' C3' H31' C4' H42' C5' H51' C5' H52' C5' O5' O5' H5T O2' H22' O3' H32' C1' N9 N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2 N1 C6 C2 N3 C4 C5 N7 C8 [ impropers ] C6 C5 N1 N6 N6 H62 H61 C6 [ RNUC ] [ atoms ] O4' OG3C51 -0.400 0 C4' CG3C51 0.110 1 H42' HGA1 0.090 2 C1' CG3C51 0.110 3 H12' HGA1 0.090 4 H21' HGA1 0.090 5 C2' CG3C51 0.140 6 O2' OG311 -0.650 7 H22' HGP1 0.420 8 N1 NG2R61 -0.130 9 C6 CG2R62 0.050 10 H6 HGR62 0.170 11 C2 CG2R63 0.520 12 O2 OG2D4 -0.490 13 N3 NG2R62 -0.660 14 C4 CG2R64 0.650 15 N4 NG2S3 -0.750 16 H41 HGP4 0.370 17 H42 HGP4 0.330 18 C5 CG2R62 -0.130 19 H5 HGR62 0.070 20 H31' HGA1 0.090 21 C3' CG3C51 0.140 22 O3' OG311 -0.650 23 H32' HGP1 0.420 24 C5' CG321 0.050 25 H51' HGA2 0.090 26 H52' HGA2 0.090 27 O5' OG311 -0.650 28 H5T HGP1 0.420 29 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' C3' O3' C1' H12' C2' H21' C2' O2' C3' H31' C4' H42' C5' H51' C5' H52' C5' O5' O5' H5T O2' H22' O3' H32' C1' N1 N1 C2 N1 C6 C2 N3 C4 N4 N4 H41 N4 H42 C4 C5 C5 H5 C6 H6 C2 O2 C5 C6 N3 C4 [ impropers ] C4 C5 N3 N4 C2 N1 N3 O2 N4 H42 H41 C4 [ RNUG ] [ atoms ] O4' OG3C51 -0.400 0 C4' CG3C51 0.110 1 H42' HGA1 0.090 2 C1' CG3C51 0.110 3 H12' HGA1 0.090 4 H21' HGA1 0.090 5 C2' CG3C51 0.140 6 O2' OG311 -0.650 7 H22' HGP1 0.420 8 N9 NG2R51 -0.020 9 C4 CG2RC0 0.260 10 N3 NG2R62 -0.740 11 C2 CG2R64 0.750 12 N1 NG2R61 -0.340 13 H1 HGP1 0.260 14 N2 NG2S3 -0.680 15 H21 HGP4 0.320 16 H22 HGP4 0.350 17 C6 CG2R63 0.540 18 O6 OG2D4 -0.510 19 C5 CG2RC0 0.000 20 N7 NG2R50 -0.600 21 C8 CG2R53 0.250 22 H8 HGR52 0.160 23 H31' HGA1 0.090 24 C3' CG3C51 0.140 25 O3' OG311 -0.650 26 H32' HGP1 0.420 27 C5' CG321 0.050 28 H51' HGA2 0.090 29 H52' HGA2 0.090 30 O5' OG311 -0.650 31 H5T HGP1 0.420 32 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' C3' O3' C1' H12' C2' H21' C2' O2' C3' H31' C4' H42' C5' H51' C5' H52' C5' O5' O5' H5T O2' H22' O3' H32' C1' N9 N9 C4 N9 C8 C4 N3 C2 N2 C2 N1 N2 H21 N2 H22 N1 H1 N1 C6 C6 C5 C5 N7 C8 H8 C2 N3 C4 C5 N7 C8 C6 O6 [ impropers ] C2 N1 N3 N2 N2 H22 H21 C2 C6 C5 N1 O6 [ RNUS ] [ atoms ] O4' OG3C51 -0.400 0 C4' CG3C51 0.110 1 H42' HGA1 0.090 2 C1' CG3C51 0.110 3 H12' HGA1 0.090 4 C2' CG3C51 0.140 5 H21' HGA1 0.090 6 O2' OG311 -0.650 7 H22' HGP1 0.420 8 H31' HGA1 0.090 9 C3' CG3C51 0.140 10 O3' OG311 -0.650 11 H32' HGP1 0.420 12 C5' CG321 0.050 13 H51' HGA2 0.090 14 H52' HGA2 0.090 15 O5' OG311 -0.650 16 H5T HGP1 0.420 17 CG CG2R51 -0.050 18 HG HGR52 0.090 19 CD2 CG2R51 0.220 20 HD2 HGR52 0.100 21 ND1 NG2R51 -0.040 22 CE1 CG2R53 0.250 23 HE1 HGR52 0.130 24 NE2 NG2R50 -0.700 25 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' C3' O3' C1' H12' C2' H21' C2' O2' O2' H22' C3' H31' C4' H42' C5' H51' C5' H52' C5' O5' O5' H5T O3' H32' C1' ND1 ND1 CE1 NE2 CD2 CG ND1 CE1 HE1 CD2 HD2 CG HG CG CD2 CE1 NE2 [ RSRF ] [ atoms ] C1 CG3RC1 0.070 0 H11 HGA1 0.090 1 C2 CG3RC1 0.030 2 H21 HGA1 0.090 3 O4 OG3C51 -0.340 4 C4 CG3C52 0.020 5 H41 HGA2 0.090 6 H42 HGA2 0.090 7 O6 OG3C51 -0.340 8 C6 CG3C52 0.020 9 H61 HGA2 0.090 10 H62 HGA2 0.090 11 C5 CG3C52 -0.180 12 H51 HGA2 0.090 13 H52 HGA2 0.090 14 C3 CG3C51 0.140 15 H31 HGA1 0.090 16 O3 OG311 -0.650 17 H32 HGP1 0.420 18 [ bonds ] C1 O4 C1 C2 C2 C3 C3 C4 C4 O4 C3 O3 C1 H11 C1 O6 C2 H21 C2 C5 C3 H31 C4 H41 C4 H42 O3 H32 C5 C6 C6 O6 C5 H51 C5 H52 C6 H61 C6 H62 [ RTAC ] [ atoms ] C1 CG301 0.000 0 C16 CG331 -0.270 1 H161 HGA3 0.090 2 H162 HGA3 0.090 3 H163 HGA3 0.090 4 C17 CG331 -0.270 5 H171 HGA3 0.090 6 H172 HGA3 0.090 7 H173 HGA3 0.090 8 C2 CG321 -0.180 9 H21 HGA2 0.090 10 H22 HGA2 0.090 11 C3 CG321 -0.180 12 H31 HGA2 0.090 13 H32 HGA2 0.090 14 C4 CG321 -0.180 15 H41 HGA2 0.090 16 H42 HGA2 0.090 17 C5 CG2DC2 0.000 18 C6 CG2DC2 0.000 19 C18 CG331 -0.270 20 H181 HGA3 0.090 21 H182 HGA3 0.090 22 H183 HGA3 0.090 23 C7 CG2DC1 -0.150 24 H71 HGA4 0.150 25 C8 CG2DC1 -0.150 26 H81 HGA4 0.150 27 C9 CG2DC2 0.000 28 C19 CG331 -0.270 29 H191 HGA3 0.090 30 H192 HGA3 0.090 31 H193 HGA3 0.090 32 C10 CG2DC2 -0.150 33 H101 HGA4 0.150 34 C11 CG2DC1 -0.150 35 H111 HGA4 0.150 36 C12 CG2DC1 -0.150 37 H121 HGA4 0.150 38 C13 CG2DC2 0.000 39 C20 CG331 -0.270 40 H201 HGA3 0.090 41 H202 HGA3 0.090 42 H203 HGA3 0.090 43 C14 CG2DC2 -0.250 44 H141 HGA4 0.150 45 C15 CG2O3 0.620 46 O29 OG2D2 -0.760 47 O29B OG2D2 -0.760 48 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 C12 C13 C13 C14 C14 C15 C15 O29 C15 O29B C1 C16 C1 C17 C5 C18 C9 C19 C13 C20 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C7 H71 C8 H81 C10 H101 C11 H111 C12 H121 C14 H141 C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173 C18 H181 C18 H182 C18 H183 C19 H191 C19 H192 C19 H193 C20 H201 C20 H202 C20 H203 [ impropers ] C15 O29B O29 C14 [ RTAL ] [ atoms ] C1 CG301 0.000 0 C2 CG321 -0.180 1 H21 HGA2 0.090 2 H22 HGA2 0.090 3 C3 CG321 -0.180 4 H31 HGA2 0.090 5 H32 HGA2 0.090 6 C4 CG321 -0.180 7 H41 HGA2 0.090 8 H42 HGA2 0.090 9 C5 CG2DC2 0.000 10 C6 CG2DC2 0.000 11 C7 CG2DC1 -0.150 12 H71 HGA4 0.150 13 C8 CG2DC1 -0.150 14 H81 HGA4 0.150 15 C9 CG2DC2 0.000 16 C10 CG2DC2 -0.150 17 H101 HGA4 0.150 18 C11 CG2DC1 -0.150 19 H111 HGA4 0.150 20 C12 CG2DC1 -0.150 21 H121 HGA4 0.150 22 C13 CG2DC2 0.000 23 C14 CG2DC2 -0.040 24 H141 HGA4 0.150 25 C15 CG2O4 0.270 26 O15 OG2D1 -0.510 27 H15 HGR52 0.130 28 C16 CG331 -0.270 29 H161 HGA3 0.090 30 H162 HGA3 0.090 31 H163 HGA3 0.090 32 C17 CG331 -0.270 33 H171 HGA3 0.090 34 H172 HGA3 0.090 35 H173 HGA3 0.090 36 C18 CG331 -0.270 37 H181 HGA3 0.090 38 H182 HGA3 0.090 39 H183 HGA3 0.090 40 C19 CG331 -0.270 41 H191 HGA3 0.090 42 H192 HGA3 0.090 43 H193 HGA3 0.090 44 C20 CG331 -0.270 45 H201 HGA3 0.090 46 H202 HGA3 0.090 47 H203 HGA3 0.090 48 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 C12 C13 C13 C14 C14 C15 C15 O15 C15 H15 C1 C16 C1 C17 C5 C18 C9 C19 C13 C20 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C7 H71 C8 H81 C10 H101 C11 H111 C12 H121 C14 H141 C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173 C18 H181 C18 H182 C18 H183 C19 H191 C19 H192 C19 H193 C20 H201 C20 H202 C20 H203 [ impropers ] C15 C14 O15 H15 [ RTOL ] [ atoms ] C1 CG301 0.000 0 C2 CG321 -0.180 1 H21 HGA2 0.090 2 H22 HGA2 0.090 3 C3 CG321 -0.180 4 H31 HGA2 0.090 5 H32 HGA2 0.090 6 C4 CG321 -0.180 7 H41 HGA2 0.090 8 H42 HGA2 0.090 9 C5 CG2DC2 0.000 10 C6 CG2DC2 0.000 11 C7 CG2DC1 -0.150 12 H71 HGA4 0.150 13 C8 CG2DC1 -0.150 14 H81 HGA4 0.150 15 C9 CG2DC2 0.000 16 C10 CG2DC2 -0.150 17 H101 HGA4 0.150 18 C11 CG2DC1 -0.150 19 H111 HGA4 0.150 20 C12 CG2DC1 -0.150 21 H121 HGA4 0.150 22 C13 CG2DC2 0.000 23 C14 CG2DC2 -0.150 24 H141 HGA4 0.150 25 C15 CG321 0.050 26 H151 HGA2 0.090 27 H152 HGA2 0.090 28 OR OG311 -0.650 29 HR HGP1 0.420 30 C16 CG331 -0.270 31 H161 HGA3 0.090 32 H162 HGA3 0.090 33 H163 HGA3 0.090 34 C17 CG331 -0.270 35 H171 HGA3 0.090 36 H172 HGA3 0.090 37 H173 HGA3 0.090 38 C18 CG331 -0.270 39 H181 HGA3 0.090 40 H182 HGA3 0.090 41 H183 HGA3 0.090 42 C19 CG331 -0.270 43 H191 HGA3 0.090 44 H192 HGA3 0.090 45 H193 HGA3 0.090 46 C20 CG331 -0.270 47 H201 HGA3 0.090 48 H202 HGA3 0.090 49 H203 HGA3 0.090 50 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 C12 C13 C13 C14 C14 C15 C15 OR C1 C16 C1 C17 C5 C18 C9 C19 C13 C20 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C7 H71 C8 H81 C10 H101 C11 H111 C12 H121 C14 H141 C15 H151 C15 H152 OR HR C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173 C18 H181 C18 H182 C18 H183 C19 H191 C19 H192 C19 H193 C20 H201 C20 H202 C20 H203 [ RUB ] [ atoms ] RUB RUB 1.000 0 [ SAHC ] [ atoms ] N NG3P3 -0.300 0 HT1 HGP2 0.330 1 HT2 HGP2 0.330 2 HT3 HGP2 0.330 3 CA CG314 0.210 4 HA HGA1 0.100 5 CB CG321 -0.180 6 HB1 HGA2 0.090 7 HB2 HGA2 0.090 8 CG CG321 -0.130 9 HG1 HGA2 0.090 10 HG2 HGA2 0.090 11 SD SG311 -0.100 12 C5' CG321 -0.130 13 H5' HGA2 0.090 14 H5'' HGA2 0.090 15 C CG2O3 0.340 16 OT1 OG2D2 -0.670 17 OT2 OG2D2 -0.670 18 C4' CG3C51 0.160 19 H4' HGA1 0.090 20 O4' OG3C51 -0.500 21 C1' CG3C51 0.160 22 H1' HGA1 0.090 23 N9 NG2R51 -0.050 24 C5 CG2RC0 0.280 25 N7 NG2R50 -0.710 26 C8 CG2R53 0.340 27 H8 HGR52 0.120 28 N1 NG2R62 -0.740 29 C2 CG2R64 0.500 30 H2 HGR62 0.130 31 N3 NG2R62 -0.750 32 C4 CG2RC0 0.430 33 C6 CG2R64 0.460 34 N6 NG2S3 -0.770 35 H61 HGP4 0.380 36 H62 HGP4 0.380 37 C2' CG3C51 0.140 38 H2'' HGA1 0.090 39 O2' OG311 -0.650 40 H2' HGP1 0.420 41 C3' CG3C51 0.140 42 H3' HGA1 0.090 43 O3' OG311 -0.650 44 H3T HGP1 0.420 45 [ bonds ] C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 N6 H61 N6 H62 C6 C5 C5 N7 C2' C3' C2' O2' O2' H2' C3' O3' C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C8 H8 C2 H2 N CA O3' H3T CB CA CG CB SD CG C5' SD C CA CA HA CB HB1 CB HB2 CG HG1 CG HG2 HT1 N HT2 N HT3 N OT2 C N1 C6 C2 N3 C4 C5 N7 C8 C OT1 [ impropers ] N6 C6 H61 H62 C6 N1 C5 N6 OT1 CA OT2 C [ SAPC ] [ atoms ] N NTL -0.600 0 C12 CTL2 -0.100 1 H12A HL 0.250 2 H12B HL 0.250 3 C13 CTL5 -0.350 4 H13A HL 0.250 5 H13B HL 0.250 6 H13C HL 0.250 7 C14 CTL5 -0.350 8 H14A HL 0.250 9 H14B HL 0.250 10 H14C HL 0.250 11 C15 CTL5 -0.350 12 H15A HL 0.250 13 H15B HL 0.250 14 H15C HL 0.250 15 C11 CTL2 -0.080 16 H11A HAL2 0.090 17 H11B HAL2 0.090 18 P PL 1.500 19 O13 O2L -0.780 20 O14 O2L -0.780 21 O12 OSLP -0.570 22 O11 OSLP -0.570 23 C1 CTL2 -0.080 24 HA HAL2 0.090 25 HB HAL2 0.090 26 C2 CTL1 0.170 27 HS HAL1 0.090 28 O21 OSL -0.490 29 C21 CL 0.900 30 O22 OBL -0.630 31 C22 CTL2 -0.220 32 H2R HAL2 0.090 33 H2S HAL2 0.090 34 C3 CTL2 0.080 35 HX HAL2 0.090 36 HY HAL2 0.090 37 O31 OSL -0.490 38 C31 CL 0.900 39 O32 OBL -0.630 40 C32 CTL2 -0.220 41 H2X HAL2 0.090 42 H2Y HAL2 0.090 43 C23 CTL2 -0.180 44 H3R HAL2 0.090 45 H3S HAL2 0.090 46 C24 CTL2 -0.180 47 H4R HAL2 0.090 48 H4S HAL2 0.090 49 C25 CEL1 -0.150 50 H5R HEL1 0.150 51 C26 CEL1 -0.150 52 H6R HEL1 0.150 53 C27 CTL2 -0.180 54 H7R HAL2 0.090 55 H7S HAL2 0.090 56 C28 CEL1 -0.150 57 H8R HEL1 0.150 58 C29 CEL1 -0.150 59 H9R HEL1 0.150 60 C210 CTL2 -0.180 61 H10R HAL2 0.090 62 H10S HAL2 0.090 63 C211 CEL1 -0.150 64 H11R HEL1 0.150 65 C212 CEL1 -0.150 66 H12R HEL1 0.150 67 C213 CTL2 -0.180 68 H13R HAL2 0.090 69 H13S HAL2 0.090 70 C214 CEL1 -0.150 71 H14R HEL1 0.150 72 C215 CEL1 -0.150 73 H15R HEL1 0.150 74 C216 CTL2 -0.180 75 H16R HAL2 0.090 76 H16S HAL2 0.090 77 C217 CTL2 -0.180 78 H17R HAL2 0.090 79 H17S HAL2 0.090 80 C218 CTL2 -0.270 81 H18R HAL2 0.090 82 H18S HAL2 0.090 83 C219 CTL2 -0.180 84 H19R HAL2 0.090 85 H19S HAL2 0.090 86 C220 CTL3 -0.180 87 H20R HAL3 0.090 88 H20S HAL3 0.090 89 H20T HAL3 0.090 90 C33 CTL2 -0.180 91 H3X HAL2 0.090 92 H3Y HAL2 0.090 93 C34 CTL2 -0.180 94 H4X HAL2 0.090 95 H4Y HAL2 0.090 96 C35 CTL2 -0.180 97 H5X HAL2 0.090 98 H5Y HAL2 0.090 99 C36 CTL2 -0.180 100 H6X HAL2 0.090 101 H6Y HAL2 0.090 102 C37 CTL2 -0.180 103 H7X HAL2 0.090 104 H7Y HAL2 0.090 105 C38 CTL2 -0.180 106 H8X HAL2 0.090 107 H8Y HAL2 0.090 108 C39 CTL2 -0.180 109 H9X HAL2 0.090 110 H9Y HAL2 0.090 111 C310 CTL2 -0.180 112 H10X HAL2 0.090 113 H10Y HAL2 0.090 114 C311 CTL2 -0.180 115 H11X HAL2 0.090 116 H11Y HAL2 0.090 117 C312 CTL2 -0.180 118 H12X HAL2 0.090 119 H12Y HAL2 0.090 120 C313 CTL2 -0.180 121 H13X HAL2 0.090 122 H13Y HAL2 0.090 123 C314 CTL2 -0.180 124 H14X HAL2 0.090 125 H14Y HAL2 0.090 126 C315 CTL2 -0.180 127 H15X HAL2 0.090 128 H15Y HAL2 0.090 129 C316 CTL2 -0.180 130 H16X HAL2 0.090 131 H16Y HAL2 0.090 132 C317 CTL2 -0.180 133 H17X HAL2 0.090 134 H17Y HAL2 0.090 135 C318 CTL3 -0.270 136 H18X HAL3 0.090 137 H18Y HAL3 0.090 138 H18Z HAL3 0.090 139 [ bonds ] N C13 N C14 N C15 C13 H13A C13 H13B C13 H13C C14 H14A C14 H14B C14 H14C C15 H15A C15 H15B C15 H15C N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O11 C1 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C26 H6R C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C29 H9R C29 C210 C210 H10R C210 H10S C210 C211 C211 H11R C212 H12R C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C215 H15R C215 C216 C216 H16R C216 H16S C216 C217 C217 H17R C217 H17S C217 C218 C218 H18R C218 H18S C218 C219 C219 H19R C219 H19S C219 C220 C220 H20R C220 H20S C220 H20T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 C317 C317 H17X C317 H17Y C317 C318 C318 H18X C318 H18Y C318 H18Z C21 O22 C25 C26 C28 C29 C211 C212 C214 C215 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ SCH1 ] [ atoms ] C1 CG331 -0.050 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 N2 NG2D1 -0.600 4 C3 CG2D1 0.230 5 H31 HGA4 0.150 6 C4 CG331 -0.270 7 H41 HGA3 0.090 8 H42 HGA3 0.090 9 H43 HGA3 0.090 10 [ bonds ] C1 H11 C1 H12 C1 H13 C1 N2 N2 C3 C3 H31 C3 C4 C4 H41 C4 H42 C4 H43 [ impropers ] C3 C4 N2 H31 [ SCH2 ] [ atoms ] C1 CG334 0.180 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 N2 NG2P1 -0.400 4 H21 HGP2 0.380 5 C3 CG2D1 0.370 6 H31 HGR52 0.200 7 C4 CG331 -0.270 8 H41 HGA3 0.090 9 H42 HGA3 0.090 10 H43 HGA3 0.090 11 [ bonds ] C1 H11 C1 H12 C1 H13 C1 N2 N2 H21 N2 C3 C3 H31 C3 C4 C4 H41 C4 H42 C4 H43 [ impropers ] C3 C4 N2 H31 [ SCH3 ] [ atoms ] C1 CG334 0.180 0 H11 HGA3 0.090 1 H12 HGA3 0.090 2 H13 HGA3 0.090 3 N2 NG2P1 -0.400 4 H21 HGP2 0.380 5 C3 CG2DC1 0.370 6 H31 HGR52 0.200 7 C4 CG2DC2 -0.150 8 H41 HGA4 0.150 9 C5 CG2DC3 -0.420 10 H51 HGA5 0.210 11 H52 HGA5 0.210 12 [ bonds ] C1 H11 C1 H12 C1 H13 C1 N2 N2 H21 N2 C3 C3 H31 C3 C4 C4 H41 C4 C5 C5 H51 C5 H52 [ impropers ] C3 C4 N2 H31 [ SDPC ] [ atoms ] N NTL -0.600 0 C12 CTL2 -0.100 1 H12A HL 0.250 2 H12B HL 0.250 3 C13 CTL5 -0.350 4 H13A HL 0.250 5 H13B HL 0.250 6 H13C HL 0.250 7 C14 CTL5 -0.350 8 H14A HL 0.250 9 H14B HL 0.250 10 H14C HL 0.250 11 C15 CTL5 -0.350 12 H15A HL 0.250 13 H15B HL 0.250 14 H15C HL 0.250 15 C11 CTL2 -0.080 16 H11A HAL2 0.090 17 H11B HAL2 0.090 18 P PL 1.500 19 O13 O2L -0.780 20 O14 O2L -0.780 21 O12 OSLP -0.570 22 O11 OSLP -0.570 23 C1 CTL2 -0.080 24 HA HAL2 0.090 25 HB HAL2 0.090 26 C2 CTL1 0.170 27 HS HAL1 0.090 28 O21 OSL -0.490 29 C21 CL 0.900 30 O22 OBL -0.630 31 C22 CTL2 -0.220 32 H2R HAL2 0.090 33 H2S HAL2 0.090 34 C3 CTL2 0.080 35 HX HAL2 0.090 36 HY HAL2 0.090 37 O31 OSL -0.490 38 C31 CL 0.900 39 O32 OBL -0.630 40 C32 CTL2 -0.220 41 H2X HAL2 0.090 42 H2Y HAL2 0.090 43 C23 CTL2 -0.180 44 H3R HAL2 0.090 45 H3S HAL2 0.090 46 C24 CEL1 -0.150 47 H4R HEL1 0.150 48 C25 CEL1 -0.150 49 H5R HEL1 0.150 50 C26 CTL2 -0.180 51 H6R HAL2 0.090 52 H6S HAL2 0.090 53 C27 CEL1 -0.150 54 H7R HEL1 0.150 55 C28 CEL1 -0.150 56 H8R HEL1 0.150 57 C29 CTL2 -0.180 58 H9R HAL2 0.090 59 H9S HAL2 0.090 60 C210 CEL1 -0.150 61 H10R HEL1 0.150 62 C211 CEL1 -0.150 63 H11R HEL1 0.150 64 C212 CTL2 -0.180 65 H12R HAL2 0.090 66 H12S HAL2 0.090 67 C213 CEL1 -0.150 68 H13R HEL1 0.150 69 C214 CEL1 -0.150 70 H14R HEL1 0.150 71 C215 CTL2 -0.180 72 H15R HAL2 0.090 73 H15S HAL2 0.090 74 C216 CEL1 -0.150 75 H16R HEL1 0.150 76 C217 CEL1 -0.150 77 H17R HEL1 0.150 78 C218 CTL2 -0.180 79 H18R HAL2 0.090 80 H18S HAL2 0.090 81 C219 CEL1 -0.150 82 H19R HEL1 0.150 83 C220 CEL1 -0.150 84 H20R HEL1 0.150 85 C221 CTL2 -0.180 86 H21R HAL2 0.090 87 H21S HAL2 0.090 88 C222 CTL3 -0.270 89 H22R HAL3 0.090 90 H22S HAL3 0.090 91 H22T HAL3 0.090 92 C33 CTL2 -0.180 93 H3X HAL2 0.090 94 H3Y HAL2 0.090 95 C34 CTL2 -0.180 96 H4X HAL2 0.090 97 H4Y HAL2 0.090 98 C35 CTL2 -0.180 99 H5X HAL2 0.090 100 H5Y HAL2 0.090 101 C36 CTL2 -0.180 102 H6X HAL2 0.090 103 H6Y HAL2 0.090 104 C37 CTL2 -0.180 105 H7X HAL2 0.090 106 H7Y HAL2 0.090 107 C38 CTL2 -0.180 108 H8X HAL2 0.090 109 H8Y HAL2 0.090 110 C39 CTL2 -0.180 111 H9X HAL2 0.090 112 H9Y HAL2 0.090 113 C310 CTL2 -0.180 114 H10X HAL2 0.090 115 H10Y HAL2 0.090 116 C311 CTL2 -0.180 117 H11X HAL2 0.090 118 H11Y HAL2 0.090 119 C312 CTL2 -0.180 120 H12X HAL2 0.090 121 H12Y HAL2 0.090 122 C313 CTL2 -0.180 123 H13X HAL2 0.090 124 H13Y HAL2 0.090 125 C314 CTL2 -0.180 126 H14X HAL2 0.090 127 H14Y HAL2 0.090 128 C315 CTL2 -0.180 129 H15X HAL2 0.090 130 H15Y HAL2 0.090 131 C316 CTL2 -0.180 132 H16X HAL2 0.090 133 H16Y HAL2 0.090 134 C317 CTL2 -0.180 135 H17X HAL2 0.090 136 H17Y HAL2 0.090 137 C318 CTL3 -0.270 138 H18X HAL3 0.090 139 H18Y HAL3 0.090 140 H18Z HAL3 0.090 141 [ bonds ] N C13 N C14 N C15 C13 H13A C13 H13B C13 H13C C14 H14A C14 H14B C14 H14C C15 H15A C15 H15B C15 H15C N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O11 C1 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C25 H5R C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C28 H8R C28 C29 C29 H9R C29 H9S C29 C210 C210 H10R C211 H11R C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C214 H14R C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C217 H17R C217 C218 C218 H18R C218 H18S C218 C219 C219 H19R C220 H20R C220 C221 C221 H21R C221 H21S C221 C222 C222 H22R C222 H22S C222 H22T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 C317 C317 H17X C317 H17Y C317 C318 C318 H18X C318 H18Y C318 H18Z C21 O22 C24 C25 C27 C28 C210 C211 C213 C214 C216 C217 C219 C220 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ SDS ] [ atoms ] S SL 1.330 0 OS1 OSL -0.280 1 OS2 O2L -0.650 2 OS3 O2L -0.650 3 OS4 O2L -0.650 4 C1 CTL2 -0.280 5 H11 HAL2 0.090 6 H12 HAL2 0.090 7 C2 CTL2 -0.180 8 H21 HAL2 0.090 9 H22 HAL2 0.090 10 C3 CTL2 -0.180 11 H31 HAL2 0.090 12 H32 HAL2 0.090 13 C4 CTL2 -0.180 14 H41 HAL2 0.090 15 H42 HAL2 0.090 16 C5 CTL2 -0.180 17 H51 HAL2 0.090 18 H52 HAL2 0.090 19 C6 CTL2 -0.180 20 H61 HAL2 0.090 21 H62 HAL2 0.090 22 C7 CTL2 -0.180 23 H71 HAL2 0.090 24 H72 HAL2 0.090 25 C8 CTL2 -0.180 26 H81 HAL2 0.090 27 H82 HAL2 0.090 28 C9 CTL2 -0.180 29 H91 HAL2 0.090 30 H92 HAL2 0.090 31 C10 CTL2 -0.180 32 H101 HAL2 0.090 33 H102 HAL2 0.090 34 C11 CTL2 -0.180 35 H111 HAL2 0.090 36 H112 HAL2 0.090 37 C12 CTL3 -0.270 38 H121 HAL3 0.090 39 H122 HAL3 0.090 40 H123 HAL3 0.090 41 [ bonds ] S OS1 S OS2 S OS3 S OS4 OS1 C1 C1 H11 C1 H12 C1 C2 C2 H21 C2 H22 C2 C3 C3 H31 C3 H32 C3 C4 C4 H41 C4 H42 C4 C5 C5 H51 C5 H52 C5 C6 C6 H61 C6 H62 C6 C7 C7 H71 C7 H72 C7 C8 C8 H81 C8 H82 C8 C9 C9 H91 C9 H92 C9 C10 C10 H101 C10 H102 C10 C11 C11 H111 C11 H112 C11 C12 C12 H121 C12 H122 C12 H123 ; monoanionic phosphoserine [ SP1 ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2 -0.080 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 OG ON2 -0.620 7 P P 1.500 8 O1P ON3 -0.820 9 O2P ON3 -0.820 10 OT ON4 -0.680 11 HT HN4 0.340 12 C C 0.510 13 O O -0.510 14 [ bonds ] CB CA OG CB N HN N CA C CA C +N CA HA CB HB1 CB HB2 OG P P O1P P O2P P OT OT HT O C [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N ; dianionic phosphoserine [ SP2 ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2 -0.180 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 OG ON2 -0.400 7 P P 1.100 8 O1P ON3 -0.900 9 O2P ON3 -0.900 10 OT ON3 -0.900 11 C C 0.510 12 O O -0.510 13 [ bonds ] CB CA OG CB N HN N CA C CA C +N CA HA CB HB1 CB HB2 OG P P O1P P O2P P OT O C [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ SER ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2 0.050 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 OG OH1 -0.660 7 HG1 H 0.430 8 C C 0.510 9 O O -0.510 10 [ bonds ] CB CA OG CB N HN N CA C CA C +N CA HA CB HB1 CB HB2 OG HG1 O C [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ SOD ] [ atoms ] SOD SOD 1.000 0 [ SOPC ] [ atoms ] N NTL -0.600 0 C12 CTL2 -0.100 1 H12A HL 0.250 2 H12B HL 0.250 3 C13 CTL5 -0.350 4 H13A HL 0.250 5 H13B HL 0.250 6 H13C HL 0.250 7 C14 CTL5 -0.350 8 H14A HL 0.250 9 H14B HL 0.250 10 H14C HL 0.250 11 C15 CTL5 -0.350 12 H15A HL 0.250 13 H15B HL 0.250 14 H15C HL 0.250 15 C11 CTL2 -0.080 16 H11A HAL2 0.090 17 H11B HAL2 0.090 18 P PL 1.500 19 O13 O2L -0.780 20 O14 O2L -0.780 21 O12 OSLP -0.570 22 O11 OSLP -0.570 23 C1 CTL2 -0.080 24 HA HAL2 0.090 25 HB HAL2 0.090 26 C2 CTL1 0.170 27 HS HAL1 0.090 28 O21 OSL -0.490 29 C21 CL 0.900 30 O22 OBL -0.630 31 C22 CTL2 -0.220 32 H2R HAL2 0.090 33 H2S HAL2 0.090 34 C3 CTL2 0.080 35 HX HAL2 0.090 36 HY HAL2 0.090 37 O31 OSL -0.490 38 C31 CL 0.900 39 O32 OBL -0.630 40 C32 CTL2 -0.220 41 H2X HAL2 0.090 42 H2Y HAL2 0.090 43 C23 CTL2 -0.180 44 H3R HAL2 0.090 45 H3S HAL2 0.090 46 C24 CTL2 -0.180 47 H4R HAL2 0.090 48 H4S HAL2 0.090 49 C25 CTL2 -0.180 50 H5R HAL2 0.090 51 H5S HAL2 0.090 52 C26 CTL2 -0.180 53 H6R HAL2 0.090 54 H6S HAL2 0.090 55 C27 CTL2 -0.180 56 H7R HAL2 0.090 57 H7S HAL2 0.090 58 C28 CTL2 -0.180 59 H8R HAL2 0.090 60 H8S HAL2 0.090 61 C29 CEL1 -0.150 62 H91 HEL1 0.150 63 C210 CEL1 -0.150 64 H101 HEL1 0.150 65 C211 CTL2 -0.180 66 H11R HAL2 0.090 67 H11S HAL2 0.090 68 C212 CTL2 -0.180 69 H12R HAL2 0.090 70 H12S HAL2 0.090 71 C213 CTL2 -0.180 72 H13R HAL2 0.090 73 H13S HAL2 0.090 74 C214 CTL2 -0.180 75 H14R HAL2 0.090 76 H14S HAL2 0.090 77 C215 CTL2 -0.180 78 H15R HAL2 0.090 79 H15S HAL2 0.090 80 C216 CTL2 -0.180 81 H16R HAL2 0.090 82 H16S HAL2 0.090 83 C217 CTL2 -0.180 84 H17R HAL2 0.090 85 H17S HAL2 0.090 86 C218 CTL3 -0.270 87 H18R HAL3 0.090 88 H18S HAL3 0.090 89 H18T HAL3 0.090 90 C33 CTL2 -0.180 91 H3X HAL2 0.090 92 H3Y HAL2 0.090 93 C34 CTL2 -0.180 94 H4X HAL2 0.090 95 H4Y HAL2 0.090 96 C35 CTL2 -0.180 97 H5X HAL2 0.090 98 H5Y HAL2 0.090 99 C36 CTL2 -0.180 100 H6X HAL2 0.090 101 H6Y HAL2 0.090 102 C37 CTL2 -0.180 103 H7X HAL2 0.090 104 H7Y HAL2 0.090 105 C38 CTL2 -0.180 106 H8X HAL2 0.090 107 H8Y HAL2 0.090 108 C39 CTL2 -0.180 109 H9X HAL2 0.090 110 H9Y HAL2 0.090 111 C310 CTL2 -0.180 112 H10X HAL2 0.090 113 H10Y HAL2 0.090 114 C311 CTL2 -0.180 115 H11X HAL2 0.090 116 H11Y HAL2 0.090 117 C312 CTL2 -0.180 118 H12X HAL2 0.090 119 H12Y HAL2 0.090 120 C313 CTL2 -0.180 121 H13X HAL2 0.090 122 H13Y HAL2 0.090 123 C314 CTL2 -0.180 124 H14X HAL2 0.090 125 H14Y HAL2 0.090 126 C315 CTL2 -0.180 127 H15X HAL2 0.090 128 H15Y HAL2 0.090 129 C316 CTL2 -0.180 130 H16X HAL2 0.090 131 H16Y HAL2 0.090 132 C317 CTL2 -0.180 133 H17X HAL2 0.090 134 H17Y HAL2 0.090 135 C318 CTL3 -0.270 136 H18X HAL3 0.090 137 H18Y HAL3 0.090 138 H18Z HAL3 0.090 139 [ bonds ] N C13 N C14 N C15 C13 H13A C13 H13B C13 H13C C14 H14A C14 H14B C14 H14C C15 H15A C15 H15B C15 H15C N C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 O12 O11 C1 O12 P P O11 P O13 P O14 C1 HA C1 HB C1 C2 C2 HS C2 C3 C2 O21 C3 HX C3 HY C3 O31 O21 C21 C21 C22 C22 H2R C22 H2S C22 C23 C23 H3R C23 H3S C23 C24 C24 H4R C24 H4S C24 C25 C25 H5R C25 H5S C25 C26 C26 H6R C26 H6S C26 C27 C27 H7R C27 H7S C27 C28 C28 H8R C28 H8S C28 C29 C29 H91 C210 H101 C210 C211 C211 H11R C211 H11S C211 C212 C212 H12R C212 H12S C212 C213 C213 H13R C213 H13S C213 C214 C214 H14R C214 H14S C214 C215 C215 H15R C215 H15S C215 C216 C216 H16R C216 H16S C216 C217 C217 H17R C217 H17S C217 C218 C218 H18R C218 H18S C218 H18T O31 C31 C31 C32 C32 H2X C32 H2Y C32 C33 C33 H3X C33 H3Y C33 C34 C34 H4X C34 H4Y C34 C35 C35 H5X C35 H5Y C35 C36 C36 H6X C36 H6Y C36 C37 C37 H7X C37 H7Y C37 C38 C38 H8X C38 H8Y C38 C39 C39 H9X C39 H9Y C39 C310 C310 H10X C310 H10Y C310 C311 C311 H11X C311 H11Y C311 C312 C312 H12X C312 H12Y C312 C313 C313 H13X C313 H13Y C313 C314 C314 H14X C314 H14Y C314 C315 C315 H15X C315 H15Y C315 C316 C316 H16X C316 H16Y C316 C317 C317 H17X C317 H17Y C317 C318 C318 H18X C318 H18Y C318 H18Z C21 O22 C29 C210 C31 O32 [ impropers ] C21 O21 C22 O22 C31 O31 C32 O32 [ STYR ] [ atoms ] CG CG2R61 -0.115 0 HG HGR61 0.115 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.115 6 HE1 HGR61 0.115 7 CE2 CG2R61 -0.115 8 HE2 HGR61 0.115 9 CZ CG2R61 0.000 10 C1 CG2DC1 -0.150 11 H1 HGA4 0.150 12 C2 CG2DC3 -0.420 13 H21 HGA5 0.210 14 H22 HGA5 0.210 15 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ C1 C1 C2 C1 H1 C2 H21 C2 H22 [ T2FD ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.050 1 C4' CG3C52 0.020 2 H11' HGA2 0.090 3 H12' HGA2 0.090 4 H41' HGA2 0.090 5 H42' HGA2 0.090 6 C2' CG3C51 0.050 7 H21' HGA6 0.110 8 F2' FGA1 -0.220 9 C3' CG3C51 -0.060 10 H31' HGA1 0.090 11 O3' OG303 -0.400 12 P PG2 1.100 13 O1P OG2P1 -0.900 14 O2P OG2P1 -0.900 15 O3P OG2P1 -0.900 16 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' C1' H11' C1' H12' C2' F2' C2' H21' C3' H31' C4' H41' C4' H42' O3' P P O1P P O2P P O3P [ T2FU ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.050 1 C4' CG3C52 0.020 2 H11' HGA2 0.090 3 H12' HGA2 0.090 4 H41' HGA2 0.090 5 H42' HGA2 0.090 6 C2' CG3C51 0.050 7 H22' HGA6 0.110 8 F2' FGA1 -0.220 9 C3' CG3C51 -0.060 10 H31' HGA1 0.090 11 O3' OG303 -0.400 12 P PG2 1.100 13 O1P OG2P1 -0.900 14 O2P OG2P1 -0.900 15 O3P OG2P1 -0.900 16 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' C1' H11' C1' H12' C2' F2' C2' H22' C3' H31' C4' H41' C4' H42' O3' P P O1P P O2P P O3P [ T3PH ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.020 1 H11' HGA2 0.090 2 H12' HGA2 0.090 3 C4' CG3C52 0.020 4 H41' HGA2 0.090 5 H42' HGA2 0.090 6 C2' CG3C52 -0.180 7 H21' HGA2 0.090 8 H22' HGA2 0.090 9 C3' CG3C51 0.010 10 H31' HGA1 0.090 11 O3' OG303 -0.620 12 P PG1 1.500 13 O1P OG2P1 -0.820 14 O2P OG2P1 -0.820 15 O3T OG311 -0.670 16 H3T HGP1 0.330 17 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H41' C4' H42' O3' P P O1P P O2P P O3T O3T H3T [ T3PM ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.020 1 H11' HGA2 0.090 2 H12' HGA2 0.090 3 C4' CG3C52 0.020 4 H41' HGA2 0.090 5 H42' HGA2 0.090 6 C2' CG3C52 -0.180 7 H21' HGA2 0.090 8 H22' HGA2 0.090 9 C3' CG3C51 0.010 10 H31' HGA1 0.090 11 O3' OG303 -0.570 12 P PG1 1.500 13 O1P OG2P1 -0.780 14 O2P OG2P1 -0.780 15 O3T OG303 -0.570 16 C3T CG331 -0.170 17 H3T1 HGA3 0.090 18 H3T2 HGA3 0.090 19 H3T3 HGA3 0.090 20 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H41' C4' H42' O3' P P O1P P O2P P O3T O3T C3T C3T H3T1 C3T H3T2 C3T H3T3 [ T5PH ] [ atoms ] C5' CG321 -0.080 0 H5' HGA2 0.090 1 H5'' HGA2 0.090 2 O5' OG303 -0.620 3 P PG1 1.500 4 O1P OG2P1 -0.820 5 O2P OG2P1 -0.820 6 O3P OG311 -0.670 7 H5T HGP1 0.330 8 O4' OG3C51 -0.400 9 C1' CG3C52 0.020 10 H1' HGA2 0.090 11 H1'' HGA2 0.090 12 C4' CG3C51 0.110 13 H4'' HGA1 0.090 14 C2' CG3C52 -0.180 15 H2' HGA2 0.090 16 H2'' HGA2 0.090 17 C3' CG3C52 -0.180 18 H3' HGA2 0.090 19 H3'' HGA2 0.090 20 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' C1' H1' C1' H1'' C2' H2' C2' H2'' C3' H3' C3' H3'' C4' H4'' C5' H5' C5' H5'' C5' O5' O5' P P O1P P O2P P O3P O3P H5T [ TADE ] [ atoms ] C5 CG2RC0 0.280 0 N7 NG2R50 -0.710 1 C8 CG2R53 0.340 2 H8 HGR52 0.120 3 N9 NG2R51 -0.050 4 N1 NG2R62 -0.740 5 C2 CG2R64 0.500 6 H2 HGR62 0.130 7 N3 NG2R62 -0.750 8 C4 CG2RC0 0.430 9 C6 CG2R64 0.460 10 N6 NG2S3 -0.770 11 H61 HGP4 0.380 12 H62 HGP4 0.380 13 O4' OG3C51 -0.400 14 C1' CG3C51 0.110 15 H12' HGA1 0.090 16 C4' CG3C52 0.020 17 H41' HGA2 0.090 18 H42' HGA2 0.090 19 C2' CG3C52 -0.180 20 H21' HGA2 0.090 21 H22' HGA2 0.090 22 C3' CG3C52 -0.180 23 H31' HGA2 0.090 24 H32' HGA2 0.090 25 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' C4' H41' C4' H42' C1' N9 N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2 N1 C6 C2 N3 C4 C5 N7 C8 [ impropers ] C6 C5 N1 N6 N6 H62 H61 C6 [ TBOH ] [ atoms ] C CG301 0.230 0 O OG311 -0.650 1 HO HGP1 0.420 2 C1 CG331 -0.270 3 H11 HGA3 0.090 4 H12 HGA3 0.090 5 H13 HGA3 0.090 6 C2 CG331 -0.270 7 H21 HGA3 0.090 8 H22 HGA3 0.090 9 H23 HGA3 0.090 10 C3 CG331 -0.270 11 H31 HGA3 0.090 12 H32 HGA3 0.090 13 H33 HGA3 0.090 14 [ bonds ] C1 C C2 C C3 C C O O HO C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 C3 H31 C3 H32 C3 H33 [ TBRE ] [ atoms ] C1 CG301 -0.120 0 BR11 BRGA3 -0.010 1 BR12 BRGA3 -0.010 2 BR13 BRGA3 -0.010 3 C2 CG331 -0.120 4 H21 HGA3 0.090 5 H22 HGA3 0.090 6 H23 HGA3 0.090 7 [ bonds ] C1 BR11 C1 BR12 C1 BR13 C1 C2 C2 H21 C2 H22 C2 H23 [ TCLE ] [ atoms ] C1 CG301 -0.240 0 CL11 CLGA3 0.140 1 CL12 CLGA3 0.140 2 CL13 CLGA3 0.140 3 C2 CG331 -0.450 4 H21 HGA3 0.090 5 H22 HGA3 0.090 6 H23 HGA3 0.090 7 [ bonds ] C1 CL11 C1 CL12 C1 CL13 C1 C2 C2 H21 C2 H22 C2 H23 [ TCYT ] [ atoms ] N1 NG2R61 -0.130 0 C6 CG2R62 0.050 1 H6 HGR62 0.170 2 C2 CG2R63 0.520 3 O2 OG2D4 -0.490 4 N3 NG2R62 -0.660 5 C4 CG2R64 0.650 6 N4 NG2S3 -0.750 7 H41 HGP4 0.370 8 H42 HGP4 0.330 9 C5 CG2R62 -0.130 10 H5 HGR62 0.070 11 O4' OG3C51 -0.400 12 C1' CG3C51 0.110 13 H12' HGA1 0.090 14 C4' CG3C52 0.020 15 H41' HGA2 0.090 16 H42' HGA2 0.090 17 C2' CG3C52 -0.180 18 H21' HGA2 0.090 19 H22' HGA2 0.090 20 C3' CG3C52 -0.180 21 H31' HGA2 0.090 22 H32' HGA2 0.090 23 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' C4' H41' C4' H42' C1' N1 N1 C2 N1 C6 C4 N4 N4 H41 N4 H42 C2 N3 C4 C5 C5 H5 C6 H6 C2 O2 C5 C6 N3 C4 [ impropers ] C4 C5 N3 N4 C2 N1 N3 O2 N4 H42 H41 C4 [ TEA ] [ atoms ] N NG3P0 -0.600 0 C1 CG324 -0.100 1 C2 CG324 -0.100 2 C3 CG324 -0.100 3 C4 CG324 -0.100 4 H11 HGP5 0.250 5 H12 HGP5 0.250 6 H21 HGP5 0.250 7 H22 HGP5 0.250 8 H31 HGP5 0.250 9 H32 HGP5 0.250 10 H41 HGP5 0.250 11 H42 HGP5 0.250 12 C5 CG331 -0.270 13 H51 HGA3 0.090 14 H52 HGA3 0.090 15 H53 HGA3 0.090 16 C6 CG331 -0.270 17 H61 HGA3 0.090 18 H62 HGA3 0.090 19 H63 HGA3 0.090 20 C7 CG331 -0.270 21 H71 HGA3 0.090 22 H72 HGA3 0.090 23 H73 HGA3 0.090 24 C8 CG331 -0.270 25 H81 HGA3 0.090 26 H82 HGA3 0.090 27 H83 HGA3 0.090 28 [ bonds ] N C1 N C2 N C3 N C4 C1 H11 C1 H12 C1 C5 C2 H21 C2 H22 C2 C6 C3 H31 C3 H32 C3 C7 C4 H41 C4 H42 C4 C8 C5 H51 C5 H52 C5 H53 C6 H61 C6 H62 C6 H63 C7 H71 C7 H72 C7 H73 C8 H81 C8 H82 C8 H83 [ TF2M ] [ atoms ] O1 OC305A -0.400 0 C1 CC325B 0.110 1 H1A HCA25A 0.090 2 C2 CC325B -0.180 3 H2A HCA25A 0.090 4 H2B HCA25A 0.090 5 C3 CC325B -0.180 6 H3A HCA25A 0.090 7 H3B HCA25A 0.090 8 C4 CC325B 0.020 9 H4A HCA25A 0.090 10 H4B HCA25A 0.090 11 C5 CC33A -0.270 12 H5A HCA3A 0.090 13 H5B HCA3A 0.090 14 H5C HCA3A 0.090 15 [ bonds ] O1 C1 C1 H1A C1 C2 C2 H2A C2 H2B C2 C3 C3 H3A C3 H3B C3 C4 C4 H4A C4 H4B C4 O1 C1 C5 C5 H5A C5 H5B C5 H5C [ TFE ] [ atoms ] O1 OG311 -0.590 0 HO1 HGP1 0.410 1 H11 HGA2 0.090 2 H12 HGA2 0.090 3 C1 CG321 0.080 4 F21 FGA3 -0.140 5 F22 FGA3 -0.140 6 F23 FGA3 -0.140 7 C2 CG302 0.340 8 [ bonds ] C1 H11 C1 H12 C1 O1 O1 HO1 C1 C2 C2 F21 C2 F22 C2 F23 [ TFET ] [ atoms ] H11 HGA3 0.090 0 H12 HGA3 0.090 1 H13 HGA3 0.090 2 C1 CG331 -0.200 3 F21 FGA3 -0.150 4 F22 FGA3 -0.150 5 F23 FGA3 -0.150 6 C2 CG302 0.380 7 [ bonds ] C1 H11 C1 H12 C1 H13 C1 C2 C2 F21 C2 F22 C2 F23 [ TGUA ] [ atoms ] N9 NG2R51 -0.020 0 C4 CG2RC0 0.260 1 N3 NG2R62 -0.740 2 C2 CG2R64 0.750 3 N1 NG2R61 -0.340 4 H1 HGP1 0.260 5 N2 NG2S3 -0.680 6 H21 HGP4 0.320 7 H22 HGP4 0.350 8 C6 CG2R63 0.540 9 O6 OG2D4 -0.510 10 C5 CG2RC0 0.000 11 N7 NG2R50 -0.600 12 C8 CG2R53 0.250 13 H8 HGR52 0.160 14 O4' OG3C51 -0.400 15 C1' CG3C51 0.110 16 H12' HGA1 0.090 17 C4' CG3C52 0.020 18 H41' HGA2 0.090 19 H42' HGA2 0.090 20 C2' CG3C52 -0.180 21 H21' HGA2 0.090 22 H22' HGA2 0.090 23 C3' CG3C52 -0.180 24 H31' HGA2 0.090 25 H32' HGA2 0.090 26 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' C4' H41' C4' H42' C1' N9 N9 C4 N9 C8 C4 N3 C2 N2 C2 N1 N2 H21 N2 H22 N1 H1 N1 C6 C6 C5 C5 N7 C8 H8 C2 N3 C4 C5 N7 C8 C6 O6 [ impropers ] C2 N1 N3 N2 N2 H22 H21 C2 C6 C5 N1 O6 [ TH3P ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.020 1 H11' HGA2 0.090 2 H12' HGA2 0.090 3 C4' CG3C52 0.020 4 H41' HGA2 0.090 5 H42' HGA2 0.090 6 C2' CG3C52 -0.180 7 H21' HGA2 0.090 8 H22' HGA2 0.090 9 C3' CG3C51 -0.090 10 H31' HGA1 0.090 11 O3' OG303 -0.400 12 P PG2 1.100 13 O1P OG2P1 -0.900 14 O2P OG2P1 -0.900 15 O3P OG2P1 -0.900 16 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H41' C4' H42' O3' P P O1P P O2P P O3P [ TH5H ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.020 1 H1' HGA2 0.090 2 H1'' HGA2 0.090 3 C4' CG3C51 0.110 4 H4'' HGA1 0.090 5 C2' CG3C52 -0.180 6 H2' HGA2 0.090 7 H2'' HGA2 0.090 8 C3' CG3C52 -0.180 9 H3' HGA2 0.090 10 H3'' HGA2 0.090 11 C5' CG321 0.050 12 H5' HGA2 0.090 13 H5'' HGA2 0.090 14 O5' OG311 -0.650 15 H5T HGP1 0.420 16 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' C1' H1' C1' H1'' C2' H2' C2' H2'' C3' H3' C3' H3'' C4' H4'' C5' H5' C5' H5'' C5' O5' O5' H5T [ TH5P ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.020 1 H1' HGA2 0.090 2 H1'' HGA2 0.090 3 C4' CG3C51 0.110 4 H4'' HGA1 0.090 5 C2' CG3C52 -0.180 6 H2' HGA2 0.090 7 H2'' HGA2 0.090 8 C3' CG3C52 -0.180 9 H3' HGA2 0.090 10 H3'' HGA2 0.090 11 C5' CG321 -0.180 12 H5' HGA2 0.090 13 H5'' HGA2 0.090 14 O5' OG303 -0.400 15 P PG2 1.100 16 O1P OG2P1 -0.900 17 O2P OG2P1 -0.900 18 O3P OG2P1 -0.900 19 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' C1' H1' C1' H1'' C2' H2' C2' H2'' C3' H3' C3' H3'' C4' H4'' C5' H5' C5' H5'' C5' O5' O5' P P O1P P O2P P O3P [ THAO ] [ atoms ] O4' OG3C51 -0.400 0 C4' CG3C51 0.110 1 H42' HGA1 0.090 2 C1' CG3C51 0.110 3 H12' HGA1 0.090 4 C2' CG3C52 -0.180 5 H21' HGA2 0.090 6 H22' HGA2 0.090 7 H31' HGA1 0.090 8 C3' CG3C51 0.140 9 O3' OG311 -0.650 10 H32' HGP1 0.420 11 C5' CG321 0.050 12 H51' HGA2 0.090 13 H52' HGA2 0.090 14 O5' OG311 -0.650 15 H5T HGP1 0.420 16 CG CG2R51 -0.050 17 HG HGR52 0.090 18 CD2 CG2R51 0.220 19 HD2 HGR52 0.100 20 ND1 NG2R51 -0.040 21 CE1 CG2R53 0.250 22 HE1 HGR52 0.130 23 NE2 NG2R50 -0.700 24 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' C5' H51' C5' H52' C5' O5' O5' H5T O3' H32' C1' ND1 ND1 CE1 NE2 CD2 CG ND1 CE1 HE1 CD2 HD2 CG HG CG CD2 CE1 NE2 [ THAZ ] [ atoms ] C1 CG2R51 -0.300 0 H1 HGR52 0.210 1 C2 CG2R51 0.200 2 H2 HGR52 0.130 3 N3 NG2R50 -0.610 4 C4 CG2R53 0.220 5 H4 HGR52 0.140 6 S5 SG2R50 0.010 7 [ bonds ] C1 H1 C1 C2 C2 H2 C2 N3 N3 C4 C4 H4 C4 S5 S5 C1 [ THF ] [ atoms ] O1 OC305A -0.400 0 C1 CC325B 0.020 1 H1A HCA25A 0.090 2 H1B HCA25A 0.090 3 C2 CC325B -0.180 4 H2A HCA25A 0.090 5 H2B HCA25A 0.090 6 C3 CC325B -0.180 7 H3A HCA25A 0.090 8 H3B HCA25A 0.090 9 C4 CC325B 0.020 10 H4A HCA25A 0.090 11 H4B HCA25A 0.090 12 [ bonds ] O1 C1 C1 H1A C1 H1B C1 C2 C2 H2A C2 H2B C2 C3 C3 H3A C3 H3B C3 C4 C4 H4A C4 H4B C4 O1 [ THF2 ] [ atoms ] O4' OG3C51 -0.400 0 C4' CG3C52 0.020 1 C3' CG3C52 -0.180 2 C1' CG3C52 0.020 3 H11' HGA2 0.090 4 H12' HGA2 0.090 5 H31' HGA2 0.090 6 H32' HGA2 0.090 7 H41' HGA2 0.090 8 H42' HGA2 0.090 9 C2' CG3C51 0.080 10 H21' HGA1 0.090 11 O2' OG301 -0.340 12 CM CG331 -0.100 13 HM1 HGA3 0.090 14 HM2 HGA3 0.090 15 HM3 HGA3 0.090 16 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' H11' C1' H12' C3' H31' C3' H32' C4' H41' C4' H42' C2' H21' O2' C2' O2' CM CM HM1 CM HM2 CM HM3 [ THFA ] [ atoms ] O4' OG3C51 -0.400 0 C4' CG3C51 0.110 1 H42' HGA1 0.090 2 C1' CG3C51 0.110 3 H12' HGA1 0.090 4 C2' CG3C52 -0.180 5 H21' HGA2 0.090 6 H22' HGA2 0.090 7 H31' HGA1 0.090 8 C3' CG3C51 0.140 9 O3' OG311 -0.650 10 H32' HGP1 0.420 11 C5' CG331 -0.270 12 H51' HGA3 0.090 13 H52' HGA3 0.090 14 H53' HGA3 0.090 15 CG CG2R51 -0.050 16 HG HGR52 0.090 17 CD2 CG2R51 0.220 18 HD2 HGR52 0.100 19 ND1 NG2R51 -0.040 20 CE1 CG2R53 0.250 21 HE1 HGR52 0.130 22 NE2 NG2R50 -0.700 23 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' C5' H51' C5' H52' C5' H53' O3' H32' C1' ND1 ND1 CE1 NE2 CD2 CG ND1 CE1 HE1 CD2 HD2 CG HG CG CD2 CE1 NE2 [ THFC ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.020 1 H11' HGA2 0.090 2 H12' HGA2 0.090 3 C4' CG3C51 0.110 4 H42' HGA1 0.090 5 C2' CG3C52 -0.180 6 H21' HGA2 0.090 7 H22' HGA2 0.090 8 H31' HGA1 0.090 9 C3' CG3C51 0.140 10 O3' OG311 -0.650 11 H32' HGP1 0.420 12 C5' CG331 -0.270 13 H51' HGA3 0.090 14 H52' HGA3 0.090 15 H53' HGA3 0.090 16 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' C3' O3' C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' C5' H51' C5' H52' C5' H53' O3' H32' [ THFI ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C51 0.110 1 H12' HGA1 0.090 2 C4' CG3C52 0.020 3 H41' HGA2 0.090 4 H42' HGA2 0.090 5 C2' CG3C52 -0.180 6 H21' HGA2 0.090 7 H22' HGA2 0.090 8 C3' CG3C52 -0.180 9 H31' HGA2 0.090 10 H32' HGA2 0.090 11 CG CG2R51 -0.050 12 HG HGR52 0.090 13 CD2 CG2R51 0.220 14 HD2 HGR52 0.100 15 ND1 NG2R51 -0.040 16 CE1 CG2R53 0.250 17 HE1 HGR52 0.130 18 NE2 NG2R50 -0.700 19 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' ND1 C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' C4' H41' C4' H42' ND1 CE1 CE1 NE2 NE2 CD2 CD2 CG CG ND1 CE1 HE1 CD2 HD2 CG HG [ THFM ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.020 1 C2' CG3C52 -0.180 2 C3' CG3C52 -0.180 3 C4' CG3C51 0.110 4 H11' HGA2 0.090 5 H12' HGA2 0.090 6 H21' HGA2 0.090 7 H22' HGA2 0.090 8 H31' HGA2 0.090 9 H32' HGA2 0.090 10 H42' HGA1 0.090 11 C5' CG331 -0.270 12 H51' HGA3 0.090 13 H52' HGA3 0.090 14 H53' HGA3 0.090 15 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' C4' H42' C5' H51' C5' H52' C5' H53' [ THFO ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.020 1 C2' CG3C52 -0.180 2 C4' CG3C52 0.020 3 H11' HGA2 0.090 4 H12' HGA2 0.090 5 H21' HGA2 0.090 6 H22' HGA2 0.090 7 H41' HGA2 0.090 8 H42' HGA2 0.090 9 C3' CG3C51 0.140 10 H31' HGA1 0.090 11 O3' OG311 -0.650 12 H32' HGP1 0.420 13 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H41' C4' H42' O3' H32' [ THIP ] [ atoms ] C1 CG2R51 -0.060 0 H1 HGR52 0.180 1 C2 CG2R51 -0.240 2 H2 HGR51 0.170 3 C3 CG2R51 -0.240 4 H3 HGR51 0.170 5 C4 CG2R51 -0.060 6 H4 HGR52 0.180 7 S5 SG2R50 -0.100 8 [ bonds ] C1 H1 C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 C4 H4 C4 S5 S5 C1 [ THMI ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C51 0.110 1 H12' HGA1 0.090 2 C4' CG3C51 0.110 3 H42' HGA1 0.090 4 C2' CG3C52 -0.180 5 H21' HGA2 0.090 6 H22' HGA2 0.090 7 C3' CG3C52 -0.180 8 H31' HGA2 0.090 9 H32' HGA2 0.090 10 C5' CG331 -0.270 11 H51' HGA3 0.090 12 H52' HGA3 0.090 13 H53' HGA3 0.090 14 CG CG2R51 -0.050 15 HG HGR52 0.090 16 CD2 CG2R51 0.220 17 HD2 HGR52 0.100 18 ND1 NG2R51 -0.040 19 CE1 CG2R53 0.250 20 HE1 HGR52 0.130 21 NE2 NG2R50 -0.700 22 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' ND1 C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' C4' H42' C4' C5' C5' H51' C5' H52' C5' H53' ND1 CE1 NE2 CD2 CG ND1 CE1 HE1 CD2 HD2 CG HG CG CD2 CE1 NE2 [ THNI ] [ atoms ] O4' OG3C51 -0.400 0 C4' CG3C51 0.110 1 H42' HGA1 0.090 2 C1' CG3C51 0.110 3 H12' HGA1 0.090 4 C2' CG3C52 -0.180 5 H21' HGA2 0.090 6 H22' HGA2 0.090 7 CG CG2R51 -0.050 8 HG HGR52 0.090 9 CD2 CG2R51 0.220 10 HD2 HGR52 0.100 11 ND1 NG2R51 -0.040 12 CE1 CG2R53 0.250 13 HE1 HGR52 0.130 14 NE2 NG2R50 -0.700 15 H31' HGA1 0.090 16 C3' CG3C51 0.140 17 N1 NG321 -0.910 18 H1 HGPAM2 0.340 19 H2 HGPAM2 0.340 20 C5' CG321 0.050 21 H51' HGA2 0.090 22 H52' HGA2 0.090 23 O5' OG311 -0.650 24 H5' HGP1 0.420 25 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' C3' N1 N1 H1 N1 H2 C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' C5' H51' C5' H52' C5' O5' O5' H5' C1' ND1 ND1 CE1 CE1 NE2 NE2 CD2 CD2 CG CG ND1 CE1 HE1 CD2 HD2 CG HG [ THNP ] [ atoms ] O4' OG3C51 -0.400 0 C4' CG3C51 0.110 1 H42' HGA1 0.090 2 C1' CG3C51 0.110 3 H12' HGA1 0.090 4 C2' CG3C52 -0.180 5 H21' HGA2 0.090 6 H22' HGA2 0.090 7 CG CG2R51 -0.050 8 HG HGR52 0.090 9 CD2 CG2R51 0.220 10 HD2 HGR52 0.100 11 ND1 NG2R51 -0.040 12 CE1 CG2R53 0.250 13 HE1 HGR52 0.130 14 NE2 NG2R50 -0.700 15 C5' CG321 0.050 16 H51' HGA2 0.090 17 H52' HGA2 0.090 18 O5' OG311 -0.650 19 H5' HGP1 0.420 20 H31' HGA1 0.090 21 C3' CG3C51 -0.010 22 N1 NG2S3 -0.860 23 H1 HGP1 0.330 24 P1 PG1 1.570 25 O3 OG2P1 -0.820 26 O4 OG2P1 -0.820 27 O5 OG303 -0.560 28 C5 CG331 -0.190 29 H51 HGA3 0.090 30 H52 HGA3 0.090 31 H53 HGA3 0.090 32 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' C3' N1 N1 H1 C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' C5' H51' C5' H52' C5' O5' O5' H5' C1' ND1 ND1 CE1 CE1 NE2 NE2 CD2 CD2 CG CG ND1 CE1 HE1 CD2 HD2 CG HG P1 N1 P1 O5 P1 O3 P1 O4 O5 C5 C5 H51 C5 H52 C5 H53 [ THP ] [ atoms ] O1 OC30A -0.400 0 C1 CC326A 0.020 1 H1A HCA2A 0.090 2 H1B HCA2A 0.090 3 C2 CC326A -0.180 4 H2A HCA2A 0.090 5 H2B HCA2A 0.090 6 C3 CC326A -0.180 7 H3A HCA2A 0.090 8 H3B HCA2A 0.090 9 C4 CC326A -0.180 10 H4A HCA2A 0.090 11 H4B HCA2A 0.090 12 C5 CC326A 0.020 13 H5A HCA2A 0.090 14 H5B HCA2A 0.090 15 [ bonds ] O1 C1 C1 H1A C1 H1B C1 C2 C2 H2A C2 H2B C2 C3 C3 H3A C3 H3B C3 C4 C4 H4A C4 H4B C4 C5 C5 H5A C5 H5B C5 O1 [ THPS ] [ atoms ] S1 SG311 -0.240 0 C2 CG321 -0.060 1 H21 HGA2 0.090 2 H22 HGA2 0.090 3 C3 CG321 -0.180 4 H31 HGA2 0.090 5 H32 HGA2 0.090 6 C4 CG321 -0.180 7 H41 HGA2 0.090 8 H42 HGA2 0.090 9 C5 CG321 -0.180 10 H51 HGA2 0.090 11 H52 HGA2 0.090 12 C6 CG321 -0.060 13 H61 HGA2 0.090 14 H62 HGA2 0.090 15 [ bonds ] S1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 S1 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C5 H51 C5 H52 C6 H61 C6 H62 ; monoanionic phosphothreonine [ THP1 ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT1 0.010 4 HB HA1 0.090 5 OG1 ON2 -0.620 6 P P 1.500 7 O1P ON3 -0.820 8 O2P ON3 -0.820 9 OT ON4 -0.680 10 HT HN4 0.340 11 CG2 CT3 -0.270 12 HG21 HA3 0.090 13 HG22 HA3 0.090 14 HG23 HA3 0.090 15 C C 0.510 16 O O -0.510 17 [ bonds ] CB CA OG1 CB CG2 CB N HN N CA C CA C +N CA HA CB HB OG1 P P O1P P O2P P OT OT HT CG2 HG21 CG2 HG22 CG2 HG23 O C [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N ; dianionic phosphothreonine [ THP2 ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT1 -0.090 4 HB HA1 0.090 5 OG1 ON2 -0.400 6 P P 1.100 7 O1P ON3 -0.900 8 O2P ON3 -0.900 9 OT ON3 -0.900 10 CG2 CT3 -0.270 11 HG21 HA3 0.090 12 HG22 HA3 0.090 13 HG23 HA3 0.090 14 C C 0.510 15 O O -0.510 16 [ bonds ] CB CA OG1 CB CG2 CB N HN N CA C CA C +N CA HA CB HB OG1 P P O1P P O2P P OT CG2 HG21 CG2 HG22 CG2 HG23 O C [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ THR ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT1 0.140 4 HB HA1 0.090 5 OG1 OH1 -0.660 6 HG1 H 0.430 7 CG2 CT3 -0.270 8 HG21 HA3 0.090 9 HG22 HA3 0.090 10 HG23 HA3 0.090 11 C C 0.510 12 O O -0.510 13 [ bonds ] CB CA OG1 CB CG2 CB N HN N CA C CA C +N CA HA CB HB OG1 HG1 CG2 HG21 CG2 HG22 CG2 HG23 O C [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ TIP3 ] [ atoms ] OH2 OT -0.834 0 H1 HT 0.417 1 H2 HT 0.417 2 [ bonds ] OH2 H1 OH2 H2 H1 H2 [ TM3P ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.020 1 H11' HGA2 0.090 2 H12' HGA2 0.090 3 C4' CG3C51 0.110 4 H42' HGA1 0.090 5 C2' CG3C52 -0.180 6 H21' HGA2 0.090 7 H22' HGA2 0.090 8 C3' CG3C51 -0.090 9 H31' HGA1 0.090 10 O3' OG303 -0.400 11 P PG2 1.100 12 O1P OG2P1 -0.900 13 O2P OG2P1 -0.900 14 O3P OG2P1 -0.900 15 C5' CG331 -0.270 16 H51' HGA3 0.090 17 H52' HGA3 0.090 18 H53' HGA3 0.090 19 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' O3' P P O1P P O2P P O3P C4' C5' C5' H51' C5' H52' C5' H53' [ TMAM ] [ atoms ] N1 NG301 -0.630 0 C1 CG3AM0 -0.060 1 C2 CG3AM0 -0.060 2 C3 CG3AM0 -0.060 3 H11 HGAAM0 0.090 4 H12 HGAAM0 0.090 5 H13 HGAAM0 0.090 6 H21 HGAAM0 0.090 7 H22 HGAAM0 0.090 8 H23 HGAAM0 0.090 9 H31 HGAAM0 0.090 10 H32 HGAAM0 0.090 11 H33 HGAAM0 0.090 12 [ bonds ] N1 C1 N1 C2 N1 C3 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 C3 H31 C3 H32 C3 H33 [ TMAO ] [ atoms ] N NG3P0 -0.830 0 C1 CG334 -0.350 1 C2 CG334 -0.350 2 C3 CG334 -0.350 3 O1 OG312 -0.370 4 H11 HGP5 0.250 5 H12 HGP5 0.250 6 H13 HGP5 0.250 7 H21 HGP5 0.250 8 H22 HGP5 0.250 9 H23 HGP5 0.250 10 H31 HGP5 0.250 11 H32 HGP5 0.250 12 H33 HGP5 0.250 13 [ bonds ] N C1 N C2 N C3 N O1 C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 C3 H31 C3 H32 C3 H33 [ TMAOP ] [ atoms ] N NG3P0 -0.530 0 C1 CG334 -0.350 1 C2 CG334 -0.350 2 C3 CG334 -0.350 3 H11 HGP5 0.250 4 H12 HGP5 0.250 5 H13 HGP5 0.250 6 H21 HGP5 0.250 7 H22 HGP5 0.250 8 H23 HGP5 0.250 9 H31 HGP5 0.250 10 H32 HGP5 0.250 11 H33 HGP5 0.250 12 O OG311 -0.170 13 HO HGP1 0.500 14 [ bonds ] N C1 N C2 N C3 N O O HO C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 C3 H31 C3 H32 C3 H33 [ TMCH ] [ atoms ] C1 CG301 0.000 0 C2 CG321 -0.180 1 H21 HGA2 0.090 2 H22 HGA2 0.090 3 C3 CG321 -0.180 4 H31 HGA2 0.090 5 H32 HGA2 0.090 6 C4 CG321 -0.180 7 H41 HGA2 0.090 8 H42 HGA2 0.090 9 C5 CG2D1 0.000 10 C6 CG2D1 0.000 11 C7 CG331 -0.270 12 H71 HGA3 0.090 13 H72 HGA3 0.090 14 H73 HGA3 0.090 15 C16 CG331 -0.270 16 H161 HGA3 0.090 17 H162 HGA3 0.090 18 H163 HGA3 0.090 19 C17 CG331 -0.270 20 H171 HGA3 0.090 21 H172 HGA3 0.090 22 H173 HGA3 0.090 23 C18 CG331 -0.270 24 H181 HGA3 0.090 25 H182 HGA3 0.090 26 H183 HGA3 0.090 27 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 C6 C7 C1 C16 C1 C17 C5 C18 C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173 C7 H71 C7 H72 C7 H73 C18 H181 C18 H182 C18 H183 [ TMFD ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.050 1 H11' HGA2 0.090 2 H12' HGA2 0.090 3 C4' CG3C51 0.110 4 H42' HGA1 0.090 5 C2' CG3C51 0.050 6 H21' HGA6 0.110 7 F2' FGA1 -0.220 8 C3' CG3C51 -0.060 9 H31' HGA1 0.090 10 O3' OG303 -0.400 11 P PG2 1.100 12 O1P OG2P1 -0.900 13 O2P OG2P1 -0.900 14 O3P OG2P1 -0.900 15 C5' CG331 -0.270 16 H51' HGA3 0.090 17 H52' HGA3 0.090 18 H53' HGA3 0.090 19 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' H11' C1' H12' C2' F2' C2' H21' C3' O3' C3' H31' O3' P P O1P P O2P P O3P C4' C5' C5' H51' C5' H52' C5' H53' C4' H42' [ TMFU ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.050 1 H11' HGA2 0.090 2 H12' HGA2 0.090 3 C4' CG3C51 0.110 4 H42' HGA1 0.090 5 C2' CG3C51 0.050 6 H22' HGA6 0.110 7 F2' FGA1 -0.220 8 C3' CG3C51 -0.060 9 H31' HGA1 0.090 10 O3' OG303 -0.400 11 P PG2 1.100 12 O1P OG2P1 -0.900 13 O2P OG2P1 -0.900 14 O3P OG2P1 -0.900 15 C5' CG331 -0.270 16 H51' HGA3 0.090 17 H52' HGA3 0.090 18 H53' HGA3 0.090 19 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' H11' C1' H12' C2' H22' C2' F2' C3' O3' C3' H31' O3' P P O1P P O2P P O3P C4' C5' C5' H51' C5' H52' C5' H53' C4' H42' [ TMOR ] [ atoms ] S1 SG311 -0.120 0 C2 CG321 -0.120 1 H21 HGA2 0.090 2 H22 HGA2 0.090 3 C3 CG324 0.200 4 H31 HGA2 0.090 5 H32 HGA2 0.090 6 N4 NG3P2 -0.400 7 H41 HGP2 0.320 8 H42 HGP2 0.320 9 C5 CG324 0.200 10 H51 HGA2 0.090 11 H52 HGA2 0.090 12 C6 CG321 -0.120 13 H61 HGA2 0.090 14 H62 HGA2 0.090 15 [ bonds ] S1 C2 C2 C3 C3 N4 N4 C5 C5 C6 C6 S1 C2 H21 C2 H22 C3 H31 C3 H32 N4 H41 N4 H42 C5 H51 C5 H52 C6 H61 C6 H62 [ TMPM ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.020 1 H11' HGA2 0.090 2 H12' HGA2 0.090 3 C4' CG3C51 0.110 4 H42' HGA1 0.090 5 C2' CG3C52 -0.180 6 H21' HGA2 0.090 7 H22' HGA2 0.090 8 C3' CG3C51 0.010 9 H31' HGA1 0.090 10 O3' OG303 -0.570 11 P PG1 1.500 12 O1P OG2P1 -0.780 13 O2P OG2P1 -0.780 14 O3P OG303 -0.570 15 C3T CG331 -0.170 16 H3T1 HGA3 0.090 17 H3T2 HGA3 0.090 18 H3T3 HGA3 0.090 19 C5' CG331 -0.270 20 H51' HGA3 0.090 21 H52' HGA3 0.090 22 H53' HGA3 0.090 23 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' O3' P P O1P P O2P P O3P O3P C3T C3T H3T1 C3T H3T2 C3T H3T3 C4' C5' C5' H51' C5' H52' C5' H53' [ TOLU ] [ atoms ] CG CG2R61 -0.115 0 HG HGR61 0.115 1 CD1 CG2R61 -0.115 2 HD1 HGR61 0.115 3 CD2 CG2R61 -0.115 4 HD2 HGR61 0.115 5 CE1 CG2R61 -0.115 6 HE1 HGR61 0.115 7 CE2 CG2R61 -0.115 8 HE2 HGR61 0.115 9 CZ CG2R61 0.000 10 CT CG331 -0.270 11 H11 HGA3 0.090 12 H12 HGA3 0.090 13 H13 HGA3 0.090 14 [ bonds ] CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ CT CT H11 CT H12 CT H13 [ TP3M ] [ atoms ] OH2 OT -0.834 0 H1 HT 0.417 1 H2 HT 0.417 2 [ bonds ] OH2 H1 OH2 H2 [ TPHC ] [ atoms ] O4' OG3C51 -0.400 0 C1' CG3C52 0.020 1 H11' HGA2 0.090 2 H12' HGA2 0.090 3 C4' CG3C52 0.020 4 H41' HGA2 0.090 5 H42' HGA2 0.090 6 C2' CG3C52 -0.180 7 H21' HGA2 0.090 8 H22' HGA2 0.090 9 C3' CG3C51 -0.010 10 H31' HGA1 0.090 11 N1 NG2S3 -0.860 12 H1 HGP1 0.330 13 P1 PG1 1.570 14 O3 OG2P1 -0.820 15 O4 OG2P1 -0.820 16 O2 OG303 -0.560 17 C5' CG331 -0.190 18 H51' HGA3 0.090 19 H52' HGA3 0.090 20 H53' HGA3 0.090 21 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' N1 N1 H1 C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H41' C4' H42' N1 P1 P1 O3 P1 O4 P1 O2 O2 C5' C5' H51' C5' H52' C5' H53' [ TRIA ] [ atoms ] N1 NG2R62 -0.880 0 C2 CG2R64 0.780 1 H2 HGR62 0.100 2 N3 NG2R62 -0.880 3 C4 CG2R64 0.780 4 H4 HGR62 0.100 5 N5 NG2R62 -0.880 6 C6 CG2R64 0.780 7 H6 HGR62 0.100 8 [ bonds ] C6 H6 C6 N5 N5 C4 C4 H4 C4 N3 N3 C2 C2 H2 C2 N1 N1 C6 [ TRIB ] [ atoms ] N1 NG2R62 -0.410 0 N2 NG2R62 -0.530 1 C3 CG2R64 0.720 2 H3 HGR62 0.090 3 N4 NG2R62 -0.750 4 C5 CG2R61 0.360 5 H5 HGR62 0.090 6 C6 CG2R61 0.360 7 H6 HGR62 0.070 8 [ bonds ] N1 N2 N2 C3 C3 N4 N4 C5 C5 C6 C6 N1 C3 H3 C5 H5 C6 H6 [ TRIT ] [ atoms ] S1 SG311 -0.180 0 C2 CG321 0.000 1 H21 HGA2 0.090 2 H22 HGA2 0.090 3 S3 SG311 -0.180 4 C4 CG321 0.000 5 H41 HGA2 0.090 6 H42 HGA2 0.090 7 S5 SG311 -0.180 8 C6 CG321 0.000 9 H61 HGA2 0.090 10 H62 HGA2 0.090 11 [ bonds ] S1 C2 C2 S3 S3 C4 C4 S5 S5 C6 C6 S1 C2 H21 C2 H22 C4 H41 C4 H42 C6 H61 C6 H62 [ TRP ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2 -0.180 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 CG CY -0.030 7 CD1 CA -0.150 8 HD1 HP 0.220 9 NE1 NY -0.510 10 HE1 H 0.370 11 CE2 CPT 0.240 12 CD2 CPT 0.110 13 CE3 CAI -0.250 14 HE3 HP 0.170 15 CZ3 CA -0.200 16 HZ3 HP 0.140 17 CZ2 CAI -0.270 18 HZ2 HP 0.160 19 CH2 CA -0.140 20 HH2 HP 0.140 21 C C 0.510 22 O O -0.510 23 [ bonds ] CB CA CG CB CD2 CG NE1 CD1 CZ2 CE2 N HN N CA C CA C +N CZ3 CH2 CD2 CE3 NE1 CE2 CA HA CB HB1 CB HB2 CD1 HD1 NE1 HE1 CE3 HE3 CZ2 HZ2 CZ3 HZ3 CH2 HH2 O C CD1 CG CE2 CD2 CZ3 CE3 CH2 CZ2 [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ TRZ3 ] [ atoms ] C1 CG2R51 -0.350 0 H1 HGR52 0.200 1 C2 CG2R51 0.250 2 H2 HGR52 0.110 3 N3 NG2R50 -0.410 4 N4 NG2R50 -0.370 5 N5 NG2R51 0.280 6 H5 HGP1 0.290 7 [ bonds ] C1 H1 C1 C2 C2 H2 C2 N3 N3 N4 N4 N5 N5 H5 N5 C1 [ TRZ4 ] [ atoms ] C1 CG2R53 0.230 0 H1 HGR52 0.160 1 N2 NG2R50 -0.660 2 C3 CG2R53 0.470 3 H3 HGR52 0.110 4 N4 NG2R50 -0.580 5 N5 NG2R51 -0.050 6 H5 HGP1 0.320 7 [ bonds ] C1 H1 C1 N2 N2 C3 C3 H3 C3 N4 N4 N5 N5 H5 N5 C1 [ TTHY ] [ atoms ] N1 NG2R61 -0.340 0 C6 CG2R62 0.170 1 H6 HGR62 0.170 2 C2 CG2R63 0.510 3 O2 OG2D4 -0.410 4 N3 NG2R61 -0.460 5 H3 HGP1 0.360 6 C4 CG2R63 0.500 7 O4 OG2D4 -0.450 8 C5 CG2R62 -0.150 9 C5M CG331 -0.110 10 H51 HGA3 0.070 11 H52 HGA3 0.070 12 H53 HGA3 0.070 13 O4' OG3C51 -0.400 14 C1' CG3C51 0.110 15 H12' HGA1 0.090 16 C4' CG3C52 0.020 17 H41' HGA2 0.090 18 H42' HGA2 0.090 19 C2' CG3C52 -0.180 20 H21' HGA2 0.090 21 H22' HGA2 0.090 22 C3' CG3C52 -0.180 23 H31' HGA2 0.090 24 H32' HGA2 0.090 25 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' C4' H41' C4' H42' C1' N1 N1 C2 N1 C6 C2 N3 N3 H3 N3 C4 C4 C5 C5 C5M C6 H6 C5M H51 C5M H52 C5M H53 C2 O2 C4 O4 C5 C6 [ impropers ] C2 N1 N3 O2 C4 C5 N3 O4 [ TURA ] [ atoms ] N1 NG2R61 -0.340 0 C6 CG2R62 0.200 1 H6 HGR62 0.140 2 C2 CG2R63 0.550 3 O2 OG2D4 -0.450 4 N3 NG2R61 -0.460 5 H3 HGP1 0.360 6 C4 CG2R63 0.530 7 O4 OG2D4 -0.480 8 C5 CG2R62 -0.150 9 H5 HGR62 0.100 10 O4' OG3C51 -0.400 11 C1' CG3C51 0.110 12 H12' HGA1 0.090 13 C4' CG3C52 0.020 14 H41' HGA2 0.090 15 H42' HGA2 0.090 16 C2' CG3C52 -0.180 17 H21' HGA2 0.090 18 H22' HGA2 0.090 19 C3' CG3C52 -0.180 20 H31' HGA2 0.090 21 H32' HGA2 0.090 22 [ bonds ] C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' C4' H41' C4' H42' C1' N1 N1 C2 N1 C6 C2 N3 N3 H3 N3 C4 C4 C5 C5 H5 C6 H6 C2 O2 C4 O4 C5 C6 [ impropers ] C2 N1 N3 O2 C4 C5 N3 O4 ; monoanionic phosphotyrosine [ TP1 ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2 -0.180 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 CG CA 0.000 7 CD1 CA -0.115 8 HD1 HP 0.115 9 CE1 CA -0.115 10 HE1 HP 0.115 11 CZ CA -0.160 12 OH ON2B -0.360 13 P1 P 1.400 14 O2 ON4 -0.760 15 H2 HN4 0.400 16 O3 ON3 -0.760 17 O4 ON4 -0.760 18 CD2 CA -0.115 19 HD2 HP 0.115 20 CE2 CA -0.115 21 HE2 HP 0.115 22 C C 0.510 23 O O -0.510 24 [ bonds ] CB CA CG CB CD2 CG CE1 CD1 CZ CE2 OH CZ N HN N CA C CA C +N CA HA CB HB1 CB HB2 CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 OH P1 P1 O2 P1 O3 P1 O4 O2 H2 O C CD1 CG CE1 CZ CE2 CD2 [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N ; dianionic phosphotyrosine [ TP2 ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2 -0.180 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 CG CA 0.000 7 CD1 CA -0.115 8 HD1 HP 0.115 9 CE1 CA -0.210 10 HE1 HP 0.210 11 CZ CA -0.280 12 OH ON2B -0.280 13 P1 P 1.440 14 O2 ON4 -0.960 15 O3 ON3 -0.960 16 O4 ON4 -0.960 17 CD2 CA -0.115 18 HD2 HP 0.115 19 CE2 CA -0.210 20 HE2 HP 0.210 21 C C 0.510 22 O O -0.510 23 [ bonds ] CB CA CG CB CD2 CG CE1 CD1 CZ CE2 OH CZ N HN N CA C CA C +N CA HA CB HB1 CB HB2 CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 OH P1 P1 O2 P1 O3 P1 O4 O C CD1 CG CE1 CZ CE2 CD2 [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ TYR ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT2 -0.180 4 HB1 HA2 0.090 5 HB2 HA2 0.090 6 CG CA 0.000 7 CD1 CA -0.115 8 HD1 HP 0.115 9 CE1 CA -0.115 10 HE1 HP 0.115 11 CZ CA 0.110 12 OH OH1 -0.540 13 HH H 0.430 14 CD2 CA -0.115 15 HD2 HP 0.115 16 CE2 CA -0.115 17 HE2 HP 0.115 18 C C 0.510 19 O O -0.510 20 [ bonds ] CB CA CG CB CD2 CG CE1 CD1 CZ CE2 OH CZ N HN N CA C CA C +N CA HA CB HB1 CB HB2 CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 OH HH O C CD1 CG CE1 CZ CE2 CD2 [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ UDCA ] [ atoms ] C3 CG311 0.140 0 O3 OG311 -0.650 1 H3' HGP1 0.420 2 H3 HGA1 0.090 3 C4 CG321 -0.180 4 H4A HGA2 0.090 5 H4B HGA2 0.090 6 C5 CG311 -0.090 7 H5 HGA1 0.090 8 C6 CG321 -0.180 9 H6A HGA2 0.090 10 H6B HGA2 0.090 11 C7 CG311 0.140 12 O7 OG311 -0.650 13 H7' HGP1 0.420 14 H7 HGA1 0.090 15 C8 CG311 -0.090 16 H8 HGA1 0.090 17 C14 CG3RC1 -0.090 18 H14 HGA1 0.090 19 C15 CG3C52 -0.180 20 H15A HGA2 0.090 21 H15B HGA2 0.090 22 C16 CG3C52 -0.180 23 H16A HGA2 0.090 24 H16B HGA2 0.090 25 C17 CG3C51 -0.090 26 H17 HGA1 0.090 27 C13 CG3RC1 0.000 28 C18 CG331 -0.270 29 H18A HGA3 0.090 30 H18B HGA3 0.090 31 H18C HGA3 0.090 32 C12 CG321 -0.180 33 H12A HGA2 0.090 34 H12B HGA2 0.090 35 C11 CG321 -0.180 36 H11A HGA2 0.090 37 H11B HGA2 0.090 38 C9 CG311 -0.090 39 H9 HGA1 0.090 40 C10 CG301 0.000 41 C19 CG331 -0.270 42 H19A HGA3 0.090 43 H19B HGA3 0.090 44 H19C HGA3 0.090 45 C1 CG321 -0.180 46 H1A HGA2 0.090 47 H1B HGA2 0.090 48 C2 CG321 -0.180 49 H2A HGA2 0.090 50 H2B HGA2 0.090 51 C20 CG311 -0.090 52 H20 HGA1 0.090 53 C21 CG331 -0.270 54 H21A HGA3 0.090 55 H21B HGA3 0.090 56 H21C HGA3 0.090 57 C22 CG321 -0.180 58 H22A HGA2 0.090 59 H22B HGA2 0.090 60 C23 CG321 -0.180 61 H23A HGA2 0.090 62 H23B HGA2 0.090 63 CD CG2O3 0.520 64 OE1 OG2D2 -0.760 65 OE2 OG2D2 -0.760 66 [ bonds ] C3 O3 C3 H3 O3 H3' C3 C4 C4 H4A C4 H4B C4 C5 C5 H5 C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C C10 C1 C1 H1A C1 H1B C1 C2 C2 H2A C2 H2B C2 C3 C5 C6 C6 H6A C6 H6B C6 C7 C7 H7 C7 O7 O7 H7' C7 C8 C8 H8 C8 C9 C9 H9 C9 C10 C8 C14 C14 H14 C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C C13 C12 C12 H12A C12 H12B C12 C11 C11 H11A C11 H11B C11 C9 C14 C15 C15 H15A C15 H15B C15 C16 C16 H16A C16 H16B C16 C17 C17 H17 C17 C13 C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C C20 C22 C22 H22A C22 H22B C22 C23 C23 H23A C23 H23B C23 CD CD OE1 CD OE2 [ impropers ] CD OE2 OE1 C23 [ URA ] [ atoms ] P P 1.500 0 O1P ON3 -0.780 1 O2P ON3 -0.780 2 O5' ON2 -0.570 3 C5' CN8B -0.080 4 H5' HN8 0.090 5 H5'' HN8 0.090 6 C4' CN7 0.160 7 H4' HN7 0.090 8 O4' ON6B -0.500 9 C1' CN7B 0.160 10 H1' HN7 0.090 11 N1 NN2B -0.340 12 C6 CN3 0.200 13 H6 HN3 0.140 14 C2 CN1T 0.550 15 O2 ON1 -0.450 16 N3 NN2U -0.460 17 H3 HN2 0.360 18 C4 CN1 0.530 19 O4 ON1 -0.480 20 C5 CN3 -0.150 21 H5 HN3 0.100 22 C2' CN7B 0.140 23 H2'' HN7 0.090 24 O2' ON5 -0.660 25 H2' HN5 0.430 26 C3' CN7 0.010 27 H3' HN7 0.090 28 O3' ON2 -0.570 29 [ bonds ] P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 C2 N3 N3 H3 N3 C4 C4 C5 C2' C3' C3' O3' O3' +P C2' O2' O2' H2' C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C5 H5 C6 H6 C2 O2 C4 O4 C5 C6 [ impropers ] C2 N1 N3 O2 C4 N3 C5 O4 [ URAC ] [ atoms ] N1 NG2R61 -0.370 0 C6 CG2R62 0.110 1 H6 HGR62 0.180 2 C2 CG2R63 0.440 3 O2 OG2D4 -0.450 4 N3 NG2R61 -0.530 5 H3 HGP1 0.380 6 C4 CG2R63 0.400 7 O4 OG2D4 -0.460 8 C5 CG2R62 -0.200 9 H5 HGR62 0.150 10 H1 HGP1 0.350 11 [ bonds ] N1 C2 C2 N3 N3 C4 C4 C5 C6 N1 N1 H1 N3 H3 C5 H5 C6 H6 C2 O2 C4 O4 C5 C6 [ impropers ] C2 N1 N3 O2 C4 C5 N3 O4 [ UREA ] [ atoms ] N1 NG2S2 -0.690 0 H11 HGP1 0.340 1 H12 HGP1 0.340 2 C2 CG2O6 0.600 3 O2 OG2D1 -0.580 4 N3 NG2S2 -0.690 5 H31 HGP1 0.340 6 H32 HGP1 0.340 7 [ bonds ] C2 O2 C2 N1 C2 N3 N1 H11 N1 H12 N3 H31 N3 H32 [ impropers ] C2 N1 N3 O2 [ VAL ] [ atoms ] N NH1 -0.470 0 HN H 0.310 1 CA CT1 0.070 2 HA HB1 0.090 3 CB CT1 -0.090 4 HB HA1 0.090 5 CG1 CT3 -0.270 6 HG11 HA3 0.090 7 HG12 HA3 0.090 8 HG13 HA3 0.090 9 CG2 CT3 -0.270 10 HG21 HA3 0.090 11 HG22 HA3 0.090 12 HG23 HA3 0.090 13 C C 0.510 14 O O -0.510 15 [ bonds ] CB CA CG1 CB CG2 CB N HN N CA C CA C +N CA HA CB HB CG1 HG11 CG1 HG12 CG1 HG13 CG2 HG21 CG2 HG22 CG2 HG23 O C [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ ZDOL ] [ atoms ] C1 CG2RC0 0.030 0 O1 OG3C51 -0.310 1 C2 CG3C52 0.380 2 H21 HGA2 0.090 3 H22 HGA2 0.090 4 O2 OG3C51 -0.310 5 C3 CG2RC0 0.030 6 C4 CG2R61 -0.320 7 H4 HGR61 0.280 8 C5 CG2R61 -0.150 9 H5 HGR61 0.190 10 C6 CG2R61 -0.150 11 H6 HGR61 0.190 12 C7 CG2R61 -0.320 13 H7 HGR61 0.280 14 [ bonds ] C1 O1 O1 C2 C2 H21 C2 H22 C2 O2 O2 C3 C3 C1 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 C6 H6 C6 C7 C7 H7 C7 C1 [ ZFUR ] [ atoms ] O1 OG2R50 -0.280 0 C2 CG2R51 0.020 1 H2 HGR52 0.180 2 C3 CG2R51 -0.400 3 H3 HGR51 0.250 4 C4 CG2RC0 0.150 5 C5 CG2R61 -0.330 6 H5 HGR61 0.240 7 C6 CG2R61 -0.280 8 H6 HGR61 0.230 9 C7 CG2R61 -0.210 10 H7 HGR61 0.220 11 C8 CG2R61 -0.340 12 H8 HGR61 0.240 13 C9 CG2RC0 0.310 14 [ bonds ] O1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 O1 C4 C9 C2 H2 C3 H3 C5 H5 C6 H6 C7 H7 C8 H8 [ ZIMI ] [ atoms ] N1 NG2R51 -0.280 0 H1 HGP1 0.310 1 C2 CG2R53 0.240 2 H2 HGR52 0.140 3 N3 NG2R50 -0.720 4 C4 CG2RC0 0.450 5 C5 CG2R61 -0.350 6 H5 HGR61 0.230 7 C6 CG2R61 -0.190 8 H6 HGR61 0.200 9 C7 CG2R61 -0.340 10 H7 HGR61 0.240 11 C8 CG2R61 -0.320 12 H8 HGR61 0.220 13 C9 CG2RC0 0.170 14 [ bonds ] N1 H1 C2 H2 C5 H5 C6 H6 C7 H7 C8 H8 C9 N1 N1 C2 N3 C4 C4 C5 C6 C7 C8 C9 C2 N3 C4 C9 C5 C6 C7 C8 [ ZN2 ] [ atoms ] ZN ZN 2.000 0 [ ZOIC ] [ atoms ] C2 CG2R61 -0.115 0 H2 HGR61 0.115 1 C3 CG2R61 -0.115 2 H3 HGR61 0.115 3 C4 CG2R61 -0.115 4 H4 HGR61 0.115 5 C5 CG2R61 -0.115 6 H5 HGR61 0.115 7 C6 CG2R61 -0.115 8 H6 HGR61 0.115 9 C1 CG2R61 0.080 10 C7 CG2O2 0.460 11 O7 OG2D1 -0.460 12 O8 OG311 -0.510 13 H8 HGP1 0.430 14 [ bonds ] C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 C6 H6 C6 C1 C1 C7 C7 O7 C7 O8 O8 H8 [ impropers ] C7 C1 O7 O8 [ ZTHP ] [ atoms ] S1 SG2R50 -0.160 0 C2 CG2R51 -0.090 1 H2 HGR52 0.180 2 C3 CG2R51 -0.280 3 H3 HGR51 0.210 4 C4 CG2RC0 0.170 5 C5 CG2R61 -0.340 6 H5 HGR61 0.240 7 C6 CG2R61 -0.290 8 H6 HGR61 0.240 9 C7 CG2R61 -0.210 10 H7 HGR61 0.210 11 C8 CG2R61 -0.230 12 H8 HGR61 0.240 13 C9 CG2RC0 0.110 14 [ bonds ] S1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 S1 C4 C9 C2 H2 C3 H3 C5 H5 C6 H6 C7 H7 C8 H8 [ ZTHZ ] [ atoms ] S1 SG2R50 -0.250 0 C2 CG2R53 0.160 1 H2 HGR52 0.180 2 N3 NG2R50 -0.690 3 C4 CG2RC0 0.640 4 C5 CG2R61 -0.460 5 H5 HGR61 0.260 6 C6 CG2R61 -0.290 7 H6 HGR61 0.260 8 C7 CG2R61 -0.380 9 H7 HGR61 0.260 10 C8 CG2R61 -0.240 11 H8 HGR61 0.220 12 C9 CG2RC0 0.330 13 [ bonds ] S1 C2 C2 N3 N3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 S1 C4 C9 C2 H2 C5 H5 C6 H6 C7 H7 C8 H8 [ deca ] [ atoms ] C1 CC33A -0.270 0 H1A HCA3A 0.090 1 H1B HCA3A 0.090 2 H1C HCA3A 0.090 3 C2 CC32A -0.180 4 H2A HCA2A 0.090 5 H2B HCA2A 0.090 6 C3 CC32A -0.180 7 H3A HCA2A 0.090 8 H3B HCA2A 0.090 9 C4 CC32A -0.180 10 H4A HCA2A 0.090 11 H4B HCA2A 0.090 12 C5 CC32A -0.180 13 H5A HCA2A 0.090 14 H5B HCA2A 0.090 15 C6 CC32A -0.180 16 H6A HCA2A 0.090 17 H6B HCA2A 0.090 18 C7 CC32A -0.180 19 H7A HCA2A 0.090 20 H7B HCA2A 0.090 21 C8 CC32A -0.180 22 H8A HCA2A 0.090 23 H8B HCA2A 0.090 24 C9 CC32A -0.180 25 H9A HCA2A 0.090 26 H9B HCA2A 0.090 27 C10 CC33A -0.270 28 H10A HCA3A 0.090 29 H10B HCA3A 0.090 30 H10C HCA3A 0.090 31 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C1 H1A C1 H1B C1 H1C C2 H2A C2 H2B C3 H3A C3 H3B C4 H4A C4 H4B C5 H5A C5 H5B C6 H6A C6 H6B C7 H7A C7 H7B C8 H8A C8 H8B C9 H9A C9 H9B C10 H10A C10 H10B C10 H10C ; ===================================================================== ; DNA ; Note: these parameters include the 2011 update to P atom types for ; non-5'-terminal residues that introduce a new atom type for better ; zeta dihedrals (equivalent to the DEOX patch in CHARMM) ;----------------------------------------------------------------------- [ DA ] ; H61 H62 ; \ / ; N6 ; | ; C6 ; // \ ; N1 C5--N7\\ ; | || C8-H8 ; C2 C4--N9/ ; / \\ / \ ; H2 N3 \ ; \ ; \ ; \ ; O1P H5' H4' O4' \ ; | | \ / \ \ ; -P-O5'-C5'---C4' C1' ; | | \ / \ ; O2P H5'' C3'--C2' H1' ; / \ / \ ; O3' H3' H2' H2'' ; | ; ; [ atoms ] P P2 1.50 0 O1P ON3 -0.78 1 O2P ON3 -0.78 2 O5' ON2 -0.57 3 C5' CN8B -0.08 4 H5' HN8 0.09 5 H5'' HN8 0.09 6 C4' CN7 0.16 7 H4' HN7 0.09 8 O4' ON6 -0.50 9 C1' CN7B 0.16 10 H1' HN7 0.09 11 N9 NN2 -0.05 12 C5 CN5 0.28 13 N7 NN4 -0.71 14 C8 CN4 0.34 15 H8 HN3 0.12 16 N1 NN3A -0.74 17 C2 CN4 0.50 18 H2 HN3 0.13 19 N3 NN3A -0.75 20 C4 CN5 0.43 21 C6 CN2 0.46 22 N6 NN1 -0.77 23 H61 HN1 0.38 24 H62 HN1 0.38 25 C2' CN8 -0.18 26 H2' HN8 0.09 27 H2'' HN8 0.09 28 C3' CN7 0.01 29 H3' HN7 0.09 30 O3' ON2 -0.57 31 [ bonds ] -O3' P P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 N6 H61 N6 H62 C6 C5 C5 N7 C2' C3' C3' O3' C1' H1' C2' H2' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C8 H8 C2 H2 N1 C6 C2 N3 C4 C5 N7 C8 [ impropers ] N6 C6 H61 H62 C6 N1 C5 N6 [ DA5 ] ; H61 H62 ; \ / ; N6 ; | ; C6 ; // \ ; N1 C5--N7\\ ; | || C8-H8 ; C2 C4--N9/ ; / \\ / \ ; H2 N3 \ ; \ ; \ ; \ ; H5' H4' O4' \ ; | \ / \ \ ; H5T-O5'-C5'---C4' C1' ; | \ / \ ; H5'' C3'--C2' H1' ; / \ / \ ; O3' H3' H2' H2'' ; | ; ; [ atoms ] H5T HN5 0.43 0 O5' ON5 -0.66 1 C5' CN8B 0.05 2 H5' HN8 0.09 3 H5'' HN8 0.09 4 C4' CN7 0.16 5 H4' HN7 0.09 6 O4' ON6 -0.50 7 C1' CN7B 0.16 8 H1' HN7 0.09 9 N9 NN2 -0.05 10 C5 CN5 0.28 11 N7 NN4 -0.71 12 C8 CN4 0.34 13 H8 HN3 0.12 14 N1 NN3A -0.74 15 C2 CN4 0.50 16 H2 HN3 0.13 17 N3 NN3A -0.75 18 C4 CN5 0.43 19 C6 CN2 0.46 20 N6 NN1 -0.77 21 H61 HN1 0.38 22 H62 HN1 0.38 23 C2' CN8 -0.18 24 H2' HN8 0.09 25 H2'' HN8 0.09 26 C3' CN7 0.01 27 H3' HN7 0.09 28 O3' ON2 -0.57 29 [ bonds ] H5T O5' O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 N6 H61 N6 H62 C6 C5 C5 N7 C2' C3' C3' O3' C1' H1' C2' H2' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C8 H8 C2 H2 N1 C6 C2 N3 C4 C5 N7 C8 [ impropers ] N6 C6 H61 H62 C6 N1 C5 N6 [ DA3 ] ; H61 H62 ; \ / ; N6 ; | ; C6 ; // \ ; N1 C5--N7\\ ; | || C8-H8 ; C2 C4--N9/ ; / \\ / \ ; H2 N3 \ ; \ ; \ ; \ ; O1P H5' H4' O4' \ ; | | \ / \ \ ; -P-O5'-C5'---C4' C1' ; | | \ / \ ; O2P H5'' C3'--C2' H1' ; / \ / \ ; O3' H3' H2' H2'' ; | ; H3T [ atoms ] P P2 1.50 0 O1P ON3 -0.78 1 O2P ON3 -0.78 2 O5' ON2 -0.57 3 C5' CN8B -0.08 4 H5' HN8 0.09 5 H5'' HN8 0.09 6 C4' CN7 0.16 7 H4' HN7 0.09 8 O4' ON6 -0.50 9 C1' CN7B 0.16 10 H1' HN7 0.09 11 N9 NN2 -0.05 12 C5 CN5 0.28 13 N7 NN4 -0.71 14 C8 CN4 0.34 15 H8 HN3 0.12 16 N1 NN3A -0.74 17 C2 CN4 0.50 18 H2 HN3 0.13 19 N3 NN3A -0.75 20 C4 CN5 0.43 21 C6 CN2 0.46 22 N6 NN1 -0.77 23 H61 HN1 0.38 24 H62 HN1 0.38 25 C2' CN8 -0.18 26 H2' HN8 0.09 27 H2'' HN8 0.09 28 C3' CN7 0.14 29 H3' HN7 0.09 30 O3' ON5 -0.66 31 H3T HN5 0.43 32 [ bonds ] -O3' P P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 N6 H61 N6 H62 C6 C5 C5 N7 C2' C3' C3' O3' O3' H3T C1' H1' C2' H2' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C8 H8 C2 H2 N1 C6 C2 N3 C4 C5 N7 C8 [ impropers ] N6 C6 H61 H62 C6 N1 C5 N6 ;-------------------------------------------------------------------------- [ DC ] ; ; H42 H41 ; \ / ; N4 ; | ; C4 ; / \\ ; H5-C5 N3 ; || | ; H6-C6 C2 ; \ / \\ ; N1 O2 ; \ ; \ ; \ ; O1P H5' H4' O4' \ ; | | \ / \ \ ; -P-O5'-C5'---C4' C1' ; | | \ / \ ; O2P H5'' C3'--C2' H1' ; / \ / \ ; O3' H3' H2' H2'' ; | ; [ atoms ] P P2 1.50 0 O1P ON3 -0.78 1 O2P ON3 -0.78 2 O5' ON2 -0.57 3 C5' CN8B -0.08 4 H5' HN8 0.09 5 H5'' HN8 0.09 6 C4' CN7 0.16 7 H4' HN7 0.09 8 O4' ON6 -0.50 9 C1' CN7B 0.16 10 H1' HN7 0.09 11 N1 NN2 -0.13 12 C6 CN3 0.05 13 H6 HN3 0.17 14 C5 CN3 -0.13 15 H5 HN3 0.07 16 C2 CN1 0.52 17 O2 ON1C -0.49 18 N3 NN3 -0.66 19 C4 CN2 0.65 20 N4 NN1 -0.75 21 H41 HN1 0.37 22 H42 HN1 0.33 23 C2' CN8 -0.18 24 H2' HN8 0.09 25 H2'' HN8 0.09 26 C3' CN7 0.01 27 H3' HN7 0.09 28 O3' ON2 -0.57 29 [ bonds ] -O3' P P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 C2 N3 C4 N4 N4 H41 N4 H42 C4 C5 C2' C3' C3' O3' C1' H1' C2' H2' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C5 H5 C6 H6 C2 O2 C5 C6 N3 C4 [ impropers ] C2 N1 N3 O2 C4 N3 C5 N4 N4 C4 H41 H42 [ DC5 ] ; ; H42 H41 ; \ / ; N4 ; | ; C4 ; / \\ ; H5-C5 N3 ; || | ; H6-C6 C2 ; \ / \\ ; N1 O2 ; \ ; \ ; \ ; H5' H4' O4' \ ; | \ / \ \ ; H5T-O5'-C5'---C4' C1' ; | \ / \ ; H5'' C3'--C2' H1' ; / \ / \ ; O3' H3' H2' H2'' ; | ; [ atoms ] H5T HN5 0.43 0 O5' ON5 -0.66 1 C5' CN8B 0.05 2 H5' HN8 0.09 3 H5'' HN8 0.09 4 C4' CN7 0.16 5 H4' HN7 0.09 6 O4' ON6 -0.50 7 C1' CN7B 0.16 8 H1' HN7 0.09 9 N1 NN2 -0.13 10 C6 CN3 0.05 11 H6 HN3 0.17 12 C5 CN3 -0.13 13 H5 HN3 0.07 14 C2 CN1 0.52 15 O2 ON1C -0.49 16 N3 NN3 -0.66 17 C4 CN2 0.65 18 N4 NN1 -0.75 19 H41 HN1 0.37 20 H42 HN1 0.33 21 C2' CN8 -0.18 22 H2' HN8 0.09 23 H2'' HN8 0.09 24 C3' CN7 0.01 25 H3' HN7 0.09 26 O3' ON2 -0.57 27 [ bonds ] H5T O5' O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 C2 N3 C4 N4 N4 H41 N4 H42 C4 C5 C2' C3' C3' O3' C1' H1' C2' H2' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C5 H5 C6 H6 C2 O2 C5 C6 N3 C4 [ impropers ] C2 N1 N3 O2 C4 N3 C5 N4 N4 C4 H41 H42 [ DC3 ] ; ; H42 H41 ; \ / ; N4 ; | ; C4 ; / \\ ; H5-C5 N3 ; || | ; H6-C6 C2 ; \ / \\ ; N1 O2 ; \ ; \ ; \ ; O1P H5' H4' O4' \ ; | | \ / \ \ ; -P-O5'-C5'---C4' C1' ; | | \ / \ ; O2P H5'' C3'--C2' H1' ; / \ / \ ; O3' H3' H2' H2'' ; | ; H3T [ atoms ] P P2 1.50 0 O1P ON3 -0.78 1 O2P ON3 -0.78 2 O5' ON2 -0.57 3 C5' CN8B -0.08 4 H5' HN8 0.09 5 H5'' HN8 0.09 6 C4' CN7 0.16 7 H4' HN7 0.09 8 O4' ON6 -0.50 9 C1' CN7B 0.16 10 H1' HN7 0.09 11 N1 NN2 -0.13 12 C6 CN3 0.05 13 H6 HN3 0.17 14 C5 CN3 -0.13 15 H5 HN3 0.07 16 C2 CN1 0.52 17 O2 ON1C -0.49 18 N3 NN3 -0.66 19 C4 CN2 0.65 20 N4 NN1 -0.75 21 H41 HN1 0.37 22 H42 HN1 0.33 23 C2' CN8 -0.18 24 H2' HN8 0.09 25 H2'' HN8 0.09 26 C3' CN7 0.14 27 H3' HN7 0.09 28 O3' ON5 -0.66 29 H3T HN5 0.43 30 [ bonds ] -O3' P P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 C2 N3 C4 N4 N4 H41 N4 H42 C4 C5 C2' C3' C3' O3' O3' H3T C1' H1' C2' H2' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C5 H5 C6 H6 C2 O2 C5 C6 N3 C4 [ impropers ] C2 N1 N3 O2 C4 N3 C5 N4 N4 C4 H41 H42 ; -------------------------------------------------------------------- [ DG ] ; O6 ; || ; C6 ; / \ ; H1-N1 C5--N7\\ ; | || C8-H8 ; C2 C4--N9/ ; / \\ / \ ; H21-N2 N3 \ ; | \ ; H22 \ ; \ ; O1P H5' H4' O4' \ ; | | \ / \ \ ; -P-O5'-C5'---C4' C1' ; | | \ / \ ; O2P H5'' C3'--C2' H1' ; / \ / \ ; O3' H3' H2' H2'' ; | ; [ atoms ] P P2 1.50 0 O1P ON3 -0.78 1 O2P ON3 -0.78 2 O5' ON2 -0.57 3 C5' CN8B -0.08 4 H5' HN8 0.09 5 H5'' HN8 0.09 6 C4' CN7 0.16 7 H4' HN7 0.09 8 O4' ON6 -0.50 9 C1' CN7B 0.16 10 H1' HN7 0.09 11 N9 NN2B -0.02 12 C4 CN5 0.26 13 N2 NN1 -0.68 14 H21 HN1 0.32 15 H22 HN1 0.35 16 N3 NN3G -0.74 17 C2 CN2 0.75 18 N1 NN2G -0.34 19 H1 HN2 0.26 20 C6 CN1 0.54 21 O6 ON1 -0.51 22 C5 CN5G 0.00 23 N7 NN4 -0.60 24 C8 CN4 0.25 25 H8 HN3 0.16 26 C2' CN8 -0.18 27 H2' HN8 0.09 28 H2'' HN8 0.09 29 C3' CN7 0.01 30 H3' HN7 0.09 31 O3' ON2 -0.57 32 [ bonds ] -O3' P P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 C2 N2 C2 N1 N2 H21 N2 H22 N1 H1 N1 C6 C6 C5 C5 N7 C2' C3' C3' O3' C1' H1' C2' H2' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C8 H8 C2 N3 C4 C5 N7 C8 C6 O6 [ impropers ] C2 N3 N1 N2 C6 N1 C5 O6 N2 H21 C2 H22 [ DG5 ] ; O6 ; || ; C6 ; / \ ; H1-N1 C5--N7\\ ; | || C8-H8 ; C2 C4--N9/ ; / \\ / \ ; H21-N2 N3 \ ; | \ ; H22 \ ; \ ; H5' H4' O4' \ ; | \ / \ \ ; H5T-O5'-C5'---C4' C1' ; | \ / \ ; H5'' C3'--C2' H1' ; / \ / \ ; O3' H3' H2' H2'' ; | ; [ atoms ] H5T HN5 0.43 0 O5' ON5 -0.66 1 C5' CN8B 0.05 2 H5' HN8 0.09 3 H5'' HN8 0.09 4 C4' CN7 0.16 5 H4' HN7 0.09 6 O4' ON6 -0.50 7 C1' CN7B 0.16 8 H1' HN7 0.09 9 N9 NN2B -0.02 10 C4 CN5 0.26 11 N2 NN1 -0.68 12 H21 HN1 0.32 13 H22 HN1 0.35 14 N3 NN3G -0.74 15 C2 CN2 0.75 16 N1 NN2G -0.34 17 H1 HN2 0.26 18 C6 CN1 0.54 19 O6 ON1 -0.51 20 C5 CN5G 0.00 21 N7 NN4 -0.60 22 C8 CN4 0.25 23 H8 HN3 0.16 24 C2' CN8 -0.18 25 H2' HN8 0.09 26 H2'' HN8 0.09 27 C3' CN7 0.01 28 H3' HN7 0.09 29 O3' ON2 -0.57 30 [ bonds ] H5T O5' O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 C2 N2 C2 N1 N2 H21 N2 H22 N1 H1 N1 C6 C6 C5 C5 N7 C2' C3' C3' O3' C1' H1' C2' H2' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C8 H8 C2 N3 C4 C5 N7 C8 C6 O6 [ impropers ] C2 N3 N1 N2 C6 N1 C5 O6 N2 H21 C2 H22 [ DG3 ] ; O6 ; || ; C6 ; / \ ; H1-N1 C5--N7\\ ; | || C8-H8 ; C2 C4--N9/ ; / \\ / \ ; H21-N2 N3 \ ; | \ ; H22 \ ; \ ; O1P H5' H4' O4' \ ; | | \ / \ \ ; -P-O5'-C5'---C4' C1' ; | | \ / \ ; O2P H5'' C3'--C2' H1' ; / \ / \ ; O3' H3' H2' H2'' ; | ; H3T [ atoms ] P P2 1.50 0 O1P ON3 -0.78 1 O2P ON3 -0.78 2 O5' ON2 -0.57 3 C5' CN8B -0.08 4 H5' HN8 0.09 5 H5'' HN8 0.09 6 C4' CN7 0.16 7 H4' HN7 0.09 8 O4' ON6 -0.50 9 C1' CN7B 0.16 10 H1' HN7 0.09 11 N9 NN2B -0.02 12 C4 CN5 0.26 13 N2 NN1 -0.68 14 H21 HN1 0.32 15 H22 HN1 0.35 16 N3 NN3G -0.74 17 C2 CN2 0.75 18 N1 NN2G -0.34 19 H1 HN2 0.26 20 C6 CN1 0.54 21 O6 ON1 -0.51 22 C5 CN5G 0.00 23 N7 NN4 -0.60 24 C8 CN4 0.25 25 H8 HN3 0.16 26 C2' CN8 -0.18 27 H2' HN8 0.09 28 H2'' HN8 0.09 29 C3' CN7 0.14 30 H3' HN7 0.09 31 O3' ON5 -0.66 32 H3T HN5 0.43 33 [ bonds ] -O3' P P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 C2 N2 C2 N1 N2 H21 N2 H22 N1 H1 N1 C6 C6 C5 C5 N7 C2' C3' C3' O3' O3' H3T C1' H1' C2' H2' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C8 H8 C2 N3 C4 C5 N7 C8 C6 O6 [ impropers ] C2 N3 N1 N2 C6 N1 C5 O6 N2 H21 C2 H22 ;---------------------------------------------------------------------- [ DT ] ; H51 O4 ; | || ; H52-C5M C4 H3 ; | \ / \ / ; H53 C5 N3 ; || | ; H6-C6 C2 ; \ / \\ ; N1 O2 ; \ ; \ ; \ ; O1P H5' H4' O4' \ ; | | \ / \ \ ; -P-O5'-C5'---C4' C1' ; | | \ / \ ; O2P H5'' C3'--C2' H1' ; / \ / \ ; O3' H3' H2' H2'' ; | ; ; [ atoms ] P P2 1.50 0 O1P ON3 -0.78 1 O2P ON3 -0.78 2 O5' ON2 -0.57 3 C5' CN8B -0.08 4 H5' HN8 0.09 5 H5'' HN8 0.09 6 C4' CN7 0.16 7 H4' HN7 0.09 8 O4' ON6 -0.50 9 C1' CN7B 0.16 10 H1' HN7 0.09 11 N1 NN2B -0.34 12 C6 CN3 0.17 13 H6 HN3 0.17 14 C2 CN1T 0.51 15 O2 ON1 -0.41 16 N3 NN2U -0.46 17 H3 HN2 0.36 18 C4 CN1 0.50 19 O4 ON1 -0.45 20 C5 CN3T -0.15 21 C5M CN9 -0.11 22 H51 HN9 0.07 23 H52 HN9 0.07 24 H53 HN9 0.07 25 C2' CN8 -0.18 26 H2' HN8 0.09 27 H2'' HN8 0.09 28 C3' CN7 0.01 29 H3' HN7 0.09 30 O3' ON2 -0.57 31 [ bonds ] -O3' P P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 C2 N3 N3 H3 N3 C4 C4 C5 C5 C5M C2' C3' C3' O3' C1' H1' C2' H2' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C6 H6 C5M H51 C5M H52 C5M H53 C2 O2 C4 O4 C5 C6 [ impropers ] C2 N1 N3 O2 C4 N3 C5 O4 C5 C4 C6 C5M [ DT5 ] ; H51 O4 ; | || ; H52-C5M C4 H3 ; | \ / \ / ; H53 C5 N3 ; || | ; H6-C6 C2 ; \ / \\ ; N1 O2 ; \ ; \ ; \ ; H5' H4' O4' \ ; | \ / \ \ ; H5T-O5'-C5'---C4' C1' ; | \ / \ ; H5'' C3'--C2' H1' ; / \ / \ ; O3' H3' H2' H2'' ; | ; ; [ atoms ] H5T HN5 0.43 0 O5' ON5 -0.66 1 C5' CN8B 0.05 2 H5' HN8 0.09 3 H5'' HN8 0.09 4 C4' CN7 0.16 5 H4' HN7 0.09 6 O4' ON6 -0.50 7 C1' CN7B 0.16 8 H1' HN7 0.09 9 N1 NN2B -0.34 10 C6 CN3 0.17 11 H6 HN3 0.17 12 C2 CN1T 0.51 13 O2 ON1 -0.41 14 N3 NN2U -0.46 15 H3 HN2 0.36 16 C4 CN1 0.50 17 O4 ON1 -0.45 18 C5 CN3T -0.15 19 C5M CN9 -0.11 20 H51 HN9 0.07 21 H52 HN9 0.07 22 H53 HN9 0.07 23 C2' CN8 -0.18 24 H2' HN8 0.09 25 H2'' HN8 0.09 26 C3' CN7 0.01 27 H3' HN7 0.09 28 O3' ON2 -0.57 29 [ bonds ] H5T O5' O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 C2 N3 N3 H3 N3 C4 C4 C5 C5 C5M C2' C3' C3' O3' C1' H1' C2' H2' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C6 H6 C5M H51 C5M H52 C5M H53 C2 O2 C4 O4 C5 C6 [ impropers ] C2 N1 N3 O2 C4 N3 C5 O4 C5 C4 C6 C5M [ DT3 ] ; H51 O4 ; | || ; H52-C5M C4 H3 ; | \ / \ / ; H53 C5 N3 ; || | ; H6-C6 C2 ; \ / \\ ; N1 O2 ; \ ; \ ; \ ; O1P H5' H4' O4' \ ; | | \ / \ \ ; -P-O5'-C5'---C4' C1' ; | | \ / \ ; O2P H5'' C3'--C2' H1' ; / \ / \ ; O3' H3' H2' H2'' ; | ; H3T ; [ atoms ] P P2 1.50 0 O1P ON3 -0.78 1 O2P ON3 -0.78 2 O5' ON2 -0.57 3 C5' CN8B -0.08 4 H5' HN8 0.09 5 H5'' HN8 0.09 6 C4' CN7 0.16 7 H4' HN7 0.09 8 O4' ON6 -0.50 9 C1' CN7B 0.16 10 H1' HN7 0.09 11 N1 NN2B -0.34 12 C6 CN3 0.17 13 H6 HN3 0.17 14 C2 CN1T 0.51 15 O2 ON1 -0.41 16 N3 NN2U -0.46 17 H3 HN2 0.36 18 C4 CN1 0.50 19 O4 ON1 -0.45 20 C5 CN3T -0.15 21 C5M CN9 -0.11 22 H51 HN9 0.07 23 H52 HN9 0.07 24 H53 HN9 0.07 25 C2' CN8 -0.18 26 H2' HN8 0.09 27 H2'' HN8 0.09 28 C3' CN7 0.14 29 H3' HN7 0.09 30 O3' ON5 -0.66 31 H3T HN5 0.43 32 [ bonds ] -O3' P P O1P P O2P P O5' O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' C1' N1 C1' C2' N1 C2 N1 C6 C2 N3 N3 H3 N3 C4 C4 C5 C5 C5M C2' C3' C3' O3' O3' H3T C1' H1' C2' H2' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C6 H6 C5M H51 C5M H52 C5M H53 C2 O2 C4 O4 C5 C6 [ impropers ] C2 N1 N3 O2 C4 N3 C5 O4 C5 C4 C6 C5M ; S-adenosyl methionine [ SAM ] [ atoms ] N NH3 -0.300 1 HT1 HC 0.330 2 HT2 HC 0.330 3 HT3 HC 0.330 4 CA CT1 0.210 5 HA HB1 0.100 6 CB CT2 -0.180 7 HB1 HA2 0.090 8 HB2 HA2 0.090 9 CG CT2 0.030 10 HG1 HA2 0.090 11 HG2 HA2 0.090 12 SDP SP 0.360 13 C5' CN8B 0.030 14 H5' HN8 0.090 15 H5'' HN8 0.090 16 CGP CT3 -0.050 17 HGP1 HA3 0.090 18 HGP2 HA3 0.090 19 HGP3 HA3 0.090 20 C CC 0.340 21 OT1 OC -0.670 22 OT2 OC -0.670 23 C4' CN7 0.160 24 H4' HN7 0.090 25 O4' ON6B -0.500 26 C1' CN7B 0.160 27 H1' HN7 0.090 28 N9 NN2 -0.050 29 C5 CN5 0.280 30 N7 NN4 -0.710 31 C8 CN4 0.340 32 H8 HN3 0.120 33 N1 NN3A -0.740 34 C2 CN4 0.500 35 H2 HN3 0.130 36 N3 NN3A -0.750 37 C4 CN5 0.430 38 C6 CN2 0.460 39 N6 NN1 -0.770 40 H61 HN1 0.380 41 H62 HN1 0.380 42 C2' CN7B 0.140 43 H2'' HN7 0.090 44 O2' ON5 -0.660 45 H2' HN5 0.430 46 C3' CN7 0.140 47 H3' HN7 0.090 48 O3' ON2 -0.660 49 H3T HN5 0.430 50 [ bonds ] N HT1 N HT2 N HT3 N CA CA HA CA CB CB HB1 CB HB2 CB CG CG HG1 CG HG2 CG SDP SDP CGP CGP HGP1 CGP HGP2 CGP HGP3 CA C C OT1 C OT2 SDP C5' C5' C4' C4' O4' C4' C3' O4' C1' C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 N6 H61 N6 H62 C6 C5 C5 N7 C2' C3' C2' O2' O2' H2' C3' O3' O3' H3T C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' C5' H5'' C8 H8 C2 H2 N1 C6 C2 N3 C4 C5 N7 C8 [ impropers ] N6 C6 H61 H62 C6 N1 C5 N6 C CA OT1 OT2 [ ACE ] ; terminal residue, provided by Mark Abraham [ atoms ] CH3 CT3 -0.270 1 HH31 HA3 0.090 1 HH32 HA3 0.090 1 HH33 HA3 0.090 1 C C 0.510 2 O O -0.510 2 [ bonds ] C CH3 C +N CH3 HH31 CH3 HH32 CH3 HH33 O C [ impropers ] C CH3 +N O [ NMA ] ; terminal residue, provided by Mark Abraham [ atoms ] N NH1 -0.470 1 HN H 0.310 1 CH3 CT3 -0.110 1 HH31 HA3 0.090 1 HH32 HA3 0.090 1 HH33 HA3 0.090 1 [ bonds ] -C N N HN N CH3 CH3 HH31 CH3 HH32 CH3 HH33 [ impropers ] N -C CH3 HN -C CH3 N -O [ HOH ] [ atoms ] OW OT -0.834 0 HW1 HT 0.417 0 HW2 HT 0.417 0 [ bonds ] OW HW1 OW HW2 HW1 HW2