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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
SN9 SN9 '8-METHOXY-1-METHYL-4-(4-(4-(1-METHYL' non-polymer 84 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SN9
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
SN9 OAD O O 0.000 0.000 0.000 0.000
SN9 CAZ C C 0.000 -0.912 -0.794 -0.098
SN9 NAV N NH1 0.000 -1.531 -0.968 -1.282
SN9 HAV H H 0.000 -2.290 -1.629 -1.363
SN9 CBA C CH1 0.000 -1.102 -0.199 -2.452
SN9 HBA H H 0.000 -0.013 -0.051 -2.415
SN9 CAG C CH2 0.000 -1.802 1.161 -2.454
SN9 HAG H H 0.000 -1.541 1.705 -1.544
SN9 HAG1 H H 0.000 -2.883 1.012 -2.490
SN9 CAI C CH2 0.000 -1.355 1.965 -3.677
SN9 HAI H H 0.000 -0.274 2.114 -3.638
SN9 HAI1 H H 0.000 -1.855 2.935 -3.676
SN9 CBB C CH1 0.000 -1.721 1.201 -4.950
SN9 HBB H H 0.000 -2.810 1.052 -4.988
SN9 NAW N NH1 0.000 -1.292 1.973 -6.125
SN9 HAW H H 0.000 -0.425 1.866 -6.632
SN9 CBD C CH1 0.000 -2.367 2.929 -6.418
SN9 HBD H H 0.000 -2.828 3.264 -5.479
SN9 CAP C CH2 0.000 -3.426 2.256 -7.298
SN9 HAP H H 0.000 -3.899 1.443 -6.743
SN9 HAP1 H H 0.000 -2.953 1.855 -8.197
SN9 CAT C CH2 0.000 -4.482 3.289 -7.693
SN9 HAT H H 0.000 -4.937 3.703 -6.790
SN9 HAT1 H H 0.000 -5.252 2.805 -8.298
SN9 NBJ N NT 0.000 -3.857 4.368 -8.466
SN9 CAB C CH3 0.000 -4.924 5.320 -8.802
SN9 HAB3 H H 0.000 -5.619 4.856 -9.452
SN9 HAB2 H H 0.000 -5.418 5.624 -7.916
SN9 HAB1 H H 0.000 -4.504 6.166 -9.280
SN9 CAS C CH2 0.000 -2.933 5.070 -7.569
SN9 HAS H H 0.000 -3.473 5.392 -6.676
SN9 HAS1 H H 0.000 -2.526 5.943 -8.082
SN9 CAO C CH2 0.000 -1.791 4.134 -7.167
SN9 HAO1 H H 0.000 -1.093 4.668 -6.518
SN9 HAO H H 0.000 -1.266 3.792 -8.061
SN9 CAJ C CH2 0.000 -1.021 -0.159 -4.950
SN9 HAJ H H 0.000 0.060 -0.011 -4.913
SN9 HAJ1 H H 0.000 -1.282 -0.703 -5.860
SN9 CAH C CH2 0.000 -1.469 -0.963 -3.727
SN9 HAH1 H H 0.000 -0.970 -1.934 -3.728
SN9 HAH H H 0.000 -2.550 -1.111 -3.766
SN9 CBE C CH1 0.000 -1.353 -1.586 1.107
SN9 HBE H H 0.000 -1.237 -2.659 0.903
SN9 CAN C CH2 0.000 -0.494 -1.200 2.312
SN9 HAN H H 0.000 -0.609 -0.133 2.514
SN9 HAN1 H H 0.000 0.554 -1.418 2.096
SN9 CAL C CH2 0.000 -0.942 -2.004 3.535
SN9 HAL1 H H 0.000 -0.327 -1.729 4.395
SN9 HAL H H 0.000 -0.826 -3.070 3.331
SN9 CAM C CH2 0.000 -2.821 -1.279 1.408
SN9 HAM H H 0.000 -3.434 -1.553 0.547
SN9 HAM1 H H 0.000 -2.936 -0.212 1.611
SN9 CAK C CH2 0.000 -3.269 -2.083 2.631
SN9 HAK H H 0.000 -3.155 -3.149 2.427
SN9 HAK1 H H 0.000 -4.318 -1.865 2.845
SN9 CBC C CH1 0.000 -2.410 -1.698 3.837
SN9 HBC H H 0.000 -2.526 -0.624 4.042
SN9 NAX N NH1 0.000 -2.839 -2.467 5.007
SN9 HAX H H 0.000 -2.365 -3.325 5.249
SN9 CBF C C 0.000 -3.902 -2.014 5.789
SN9 CBH C CR6 0.000 -4.369 -2.762 6.983
SN9 CAR C CR16 0.000 -3.545 -3.685 7.618
SN9 HAR H H 0.000 -2.549 -3.876 7.238
SN9 CAE C CR16 0.000 -4.003 -4.358 8.733
SN9 HAE H H 0.000 -3.364 -5.079 9.228
SN9 CAF C CR16 0.000 -5.276 -4.113 9.220
SN9 HAF H H 0.000 -5.626 -4.642 10.098
SN9 CAQ C C1 0.000 -4.557 -0.877 5.501
SN9 HAQ H H 0.000 -4.278 -0.283 4.647
SN9 CAU C CH2 0.000 -5.690 -0.450 6.396
SN9 HAU H H 0.000 -6.323 0.250 5.846
SN9 HAU1 H H 0.000 -5.271 0.051 7.272
SN9 NBK N NT 0.000 -6.487 -1.598 6.824
SN9 CAC C CH3 0.000 -7.432 -1.104 7.834
SN9 HAC3 H H 0.000 -8.226 -1.796 7.944
SN9 HAC2 H H 0.000 -6.931 -0.991 8.760
SN9 HAC1 H H 0.000 -7.819 -0.167 7.526
SN9 CBI C CR6 0.000 -5.660 -2.518 7.463
SN9 CBG C CR6 0.000 -6.105 -3.196 8.595
SN9 OAY O O2 0.000 -7.353 -2.964 9.082
SN9 CAA C CH3 0.000 -7.512 -3.803 10.227
SN9 HAA3 H H 0.000 -7.404 -4.817 9.940
SN9 HAA2 H H 0.000 -6.776 -3.561 10.949
SN9 HAA1 H H 0.000 -8.476 -3.656 10.643
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
SN9 OAD n/a CAZ START
SN9 CAZ OAD CBE .
SN9 NAV CAZ CBA .
SN9 HAV NAV . .
SN9 CBA NAV CAG .
SN9 HBA CBA . .
SN9 CAG CBA CAI .
SN9 HAG CAG . .
SN9 HAG1 CAG . .
SN9 CAI CAG CBB .
SN9 HAI CAI . .
SN9 HAI1 CAI . .
SN9 CBB CAI CAJ .
SN9 HBB CBB . .
SN9 NAW CBB CBD .
SN9 HAW NAW . .
SN9 CBD NAW CAP .
SN9 HBD CBD . .
SN9 CAP CBD CAT .
SN9 HAP CAP . .
SN9 HAP1 CAP . .
SN9 CAT CAP NBJ .
SN9 HAT CAT . .
SN9 HAT1 CAT . .
SN9 NBJ CAT CAS .
SN9 CAB NBJ HAB1 .
SN9 HAB3 CAB . .
SN9 HAB2 CAB . .
SN9 HAB1 CAB . .
SN9 CAS NBJ CAO .
SN9 HAS CAS . .
SN9 HAS1 CAS . .
SN9 CAO CAS HAO .
SN9 HAO1 CAO . .
SN9 HAO CAO . .
SN9 CAJ CBB CAH .
SN9 HAJ CAJ . .
SN9 HAJ1 CAJ . .
SN9 CAH CAJ HAH .
SN9 HAH1 CAH . .
SN9 HAH CAH . .
SN9 CBE CAZ CAM .
SN9 HBE CBE . .
SN9 CAN CBE CAL .
SN9 HAN CAN . .
SN9 HAN1 CAN . .
SN9 CAL CAN HAL .
SN9 HAL1 CAL . .
SN9 HAL CAL . .
SN9 CAM CBE CAK .
SN9 HAM CAM . .
SN9 HAM1 CAM . .
SN9 CAK CAM CBC .
SN9 HAK CAK . .
SN9 HAK1 CAK . .
SN9 CBC CAK NAX .
SN9 HBC CBC . .
SN9 NAX CBC CBF .
SN9 HAX NAX . .
SN9 CBF NAX CAQ .
SN9 CBH CBF CAR .
SN9 CAR CBH CAE .
SN9 HAR CAR . .
SN9 CAE CAR CAF .
SN9 HAE CAE . .
SN9 CAF CAE HAF .
SN9 HAF CAF . .
SN9 CAQ CBF CAU .
SN9 HAQ CAQ . .
SN9 CAU CAQ NBK .
SN9 HAU CAU . .
SN9 HAU1 CAU . .
SN9 NBK CAU CBI .
SN9 CAC NBK HAC1 .
SN9 HAC3 CAC . .
SN9 HAC2 CAC . .
SN9 HAC1 CAC . .
SN9 CBI NBK CBG .
SN9 CBG CBI OAY .
SN9 OAY CBG CAA .
SN9 CAA OAY HAA1 .
SN9 HAA3 CAA . .
SN9 HAA2 CAA . .
SN9 HAA1 CAA . END
SN9 CBG CAF . ADD
SN9 CBH CBI . ADD
SN9 CBC CAL . ADD
SN9 CBA CAH . ADD
SN9 CBD CAO . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
SN9 CAA OAY single 1.426 0.020
SN9 HAA1 CAA single 1.059 0.020
SN9 HAA2 CAA single 1.059 0.020
SN9 HAA3 CAA single 1.059 0.020
SN9 OAY CBG single 1.370 0.020
SN9 CBG CAF single 1.390 0.020
SN9 CBG CBI double 1.487 0.020
SN9 CAF CAE double 1.390 0.020
SN9 HAF CAF single 1.083 0.020
SN9 CAE CAR single 1.390 0.020
SN9 HAE CAE single 1.083 0.020
SN9 CAR CBH double 1.390 0.020
SN9 HAR CAR single 1.083 0.020
SN9 CBH CBI single 1.487 0.020
SN9 CBH CBF single 1.500 0.020
SN9 CBI NBK single 1.405 0.020
SN9 CAC NBK single 1.469 0.020
SN9 NBK CAU single 1.469 0.020
SN9 HAC1 CAC single 1.059 0.020
SN9 HAC2 CAC single 1.059 0.020
SN9 HAC3 CAC single 1.059 0.020
SN9 CAU CAQ single 1.510 0.020
SN9 HAU CAU single 1.092 0.020
SN9 HAU1 CAU single 1.092 0.020
SN9 CAQ CBF double 1.340 0.020
SN9 HAQ CAQ single 1.077 0.020
SN9 CBF NAX single 1.330 0.020
SN9 NAX CBC single 1.450 0.020
SN9 HAX NAX single 1.010 0.020
SN9 CBC CAL single 1.524 0.020
SN9 CBC CAK single 1.524 0.020
SN9 HBC CBC single 1.099 0.020
SN9 CAL CAN single 1.524 0.020
SN9 HAL CAL single 1.092 0.020
SN9 HAL1 CAL single 1.092 0.020
SN9 CAN CBE single 1.524 0.020
SN9 HAN CAN single 1.092 0.020
SN9 HAN1 CAN single 1.092 0.020
SN9 CAK CAM single 1.524 0.020
SN9 HAK CAK single 1.092 0.020
SN9 HAK1 CAK single 1.092 0.020
SN9 CAM CBE single 1.524 0.020
SN9 HAM CAM single 1.092 0.020
SN9 HAM1 CAM single 1.092 0.020
SN9 CBE CAZ single 1.500 0.020
SN9 HBE CBE single 1.099 0.020
SN9 CAZ OAD double 1.220 0.020
SN9 NAV CAZ single 1.330 0.020
SN9 CBA NAV single 1.450 0.020
SN9 HAV NAV single 1.010 0.020
SN9 CBA CAH single 1.524 0.020
SN9 CAG CBA single 1.524 0.020
SN9 HBA CBA single 1.099 0.020
SN9 CAH CAJ single 1.524 0.020
SN9 HAH CAH single 1.092 0.020
SN9 HAH1 CAH single 1.092 0.020
SN9 CAJ CBB single 1.524 0.020
SN9 HAJ CAJ single 1.092 0.020
SN9 HAJ1 CAJ single 1.092 0.020
SN9 CAI CAG single 1.524 0.020
SN9 HAG CAG single 1.092 0.020
SN9 HAG1 CAG single 1.092 0.020
SN9 CBB CAI single 1.524 0.020
SN9 HAI CAI single 1.092 0.020
SN9 HAI1 CAI single 1.092 0.020
SN9 NAW CBB single 1.450 0.020
SN9 HBB CBB single 1.099 0.020
SN9 CBD NAW single 1.450 0.020
SN9 HAW NAW single 1.010 0.020
SN9 CBD CAO single 1.524 0.020
SN9 CAP CBD single 1.524 0.020
SN9 HBD CBD single 1.099 0.020
SN9 CAO CAS single 1.524 0.020
SN9 HAO CAO single 1.092 0.020
SN9 HAO1 CAO single 1.092 0.020
SN9 CAS NBJ single 1.469 0.020
SN9 HAS CAS single 1.092 0.020
SN9 HAS1 CAS single 1.092 0.020
SN9 CAB NBJ single 1.469 0.020
SN9 NBJ CAT single 1.469 0.020
SN9 HAB1 CAB single 1.059 0.020
SN9 HAB2 CAB single 1.059 0.020
SN9 HAB3 CAB single 1.059 0.020
SN9 CAT CAP single 1.524 0.020
SN9 HAT CAT single 1.092 0.020
SN9 HAT1 CAT single 1.092 0.020
SN9 HAP CAP single 1.092 0.020
SN9 HAP1 CAP single 1.092 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
SN9 OAD CAZ NAV 123.000 3.000
SN9 OAD CAZ CBE 120.500 3.000
SN9 NAV CAZ CBE 116.500 3.000
SN9 CAZ NAV HAV 120.000 3.000
SN9 CAZ NAV CBA 121.500 3.000
SN9 HAV NAV CBA 118.500 3.000
SN9 NAV CBA HBA 108.550 3.000
SN9 NAV CBA CAG 110.000 3.000
SN9 NAV CBA CAH 110.000 3.000
SN9 HBA CBA CAG 108.340 3.000
SN9 HBA CBA CAH 108.340 3.000
SN9 CAG CBA CAH 109.470 3.000
SN9 CBA CAG HAG 109.470 3.000
SN9 CBA CAG HAG1 109.470 3.000
SN9 CBA CAG CAI 111.000 3.000
SN9 HAG CAG HAG1 107.900 3.000
SN9 HAG CAG CAI 109.470 3.000
SN9 HAG1 CAG CAI 109.470 3.000
SN9 CAG CAI HAI 109.470 3.000
SN9 CAG CAI HAI1 109.470 3.000
SN9 CAG CAI CBB 111.000 3.000
SN9 HAI CAI HAI1 107.900 3.000
SN9 HAI CAI CBB 109.470 3.000
SN9 HAI1 CAI CBB 109.470 3.000
SN9 CAI CBB HBB 108.340 3.000
SN9 CAI CBB NAW 110.000 3.000
SN9 CAI CBB CAJ 109.470 3.000
SN9 HBB CBB NAW 108.550 3.000
SN9 HBB CBB CAJ 108.340 3.000
SN9 NAW CBB CAJ 110.000 3.000
SN9 CBB NAW HAW 118.500 3.000
SN9 CBB NAW CBD 120.000 3.000
SN9 HAW NAW CBD 118.500 3.000
SN9 NAW CBD HBD 108.550 3.000
SN9 NAW CBD CAP 110.000 3.000
SN9 NAW CBD CAO 110.000 3.000
SN9 HBD CBD CAP 108.340 3.000
SN9 HBD CBD CAO 108.340 3.000
SN9 CAP CBD CAO 109.470 3.000
SN9 CBD CAP HAP 109.470 3.000
SN9 CBD CAP HAP1 109.470 3.000
SN9 CBD CAP CAT 111.000 3.000
SN9 HAP CAP HAP1 107.900 3.000
SN9 HAP CAP CAT 109.470 3.000
SN9 HAP1 CAP CAT 109.470 3.000
SN9 CAP CAT HAT 109.470 3.000
SN9 CAP CAT HAT1 109.470 3.000
SN9 CAP CAT NBJ 109.470 3.000
SN9 HAT CAT HAT1 107.900 3.000
SN9 HAT CAT NBJ 109.470 3.000
SN9 HAT1 CAT NBJ 109.470 3.000
SN9 CAT NBJ CAB 109.470 3.000
SN9 CAT NBJ CAS 109.470 3.000
SN9 CAB NBJ CAS 109.470 3.000
SN9 NBJ CAB HAB3 109.470 3.000
SN9 NBJ CAB HAB2 109.470 3.000
SN9 NBJ CAB HAB1 109.470 3.000
SN9 HAB3 CAB HAB2 109.470 3.000
SN9 HAB3 CAB HAB1 109.470 3.000
SN9 HAB2 CAB HAB1 109.470 3.000
SN9 NBJ CAS HAS 109.470 3.000
SN9 NBJ CAS HAS1 109.470 3.000
SN9 NBJ CAS CAO 109.470 3.000
SN9 HAS CAS HAS1 107.900 3.000
SN9 HAS CAS CAO 109.470 3.000
SN9 HAS1 CAS CAO 109.470 3.000
SN9 CAS CAO HAO1 109.470 3.000
SN9 CAS CAO HAO 109.470 3.000
SN9 CAS CAO CBD 111.000 3.000
SN9 HAO1 CAO HAO 107.900 3.000
SN9 HAO1 CAO CBD 109.470 3.000
SN9 HAO CAO CBD 109.470 3.000
SN9 CBB CAJ HAJ 109.470 3.000
SN9 CBB CAJ HAJ1 109.470 3.000
SN9 CBB CAJ CAH 111.000 3.000
SN9 HAJ CAJ HAJ1 107.900 3.000
SN9 HAJ CAJ CAH 109.470 3.000
SN9 HAJ1 CAJ CAH 109.470 3.000
SN9 CAJ CAH HAH1 109.470 3.000
SN9 CAJ CAH HAH 109.470 3.000
SN9 CAJ CAH CBA 111.000 3.000
SN9 HAH1 CAH HAH 107.900 3.000
SN9 HAH1 CAH CBA 109.470 3.000
SN9 HAH CAH CBA 109.470 3.000
SN9 CAZ CBE HBE 108.810 3.000
SN9 CAZ CBE CAN 109.470 3.000
SN9 CAZ CBE CAM 109.470 3.000
SN9 HBE CBE CAN 108.340 3.000
SN9 HBE CBE CAM 108.340 3.000
SN9 CAN CBE CAM 109.470 3.000
SN9 CBE CAN HAN 109.470 3.000
SN9 CBE CAN HAN1 109.470 3.000
SN9 CBE CAN CAL 111.000 3.000
SN9 HAN CAN HAN1 107.900 3.000
SN9 HAN CAN CAL 109.470 3.000
SN9 HAN1 CAN CAL 109.470 3.000
SN9 CAN CAL HAL1 109.470 3.000
SN9 CAN CAL HAL 109.470 3.000
SN9 CAN CAL CBC 111.000 3.000
SN9 HAL1 CAL HAL 107.900 3.000
SN9 HAL1 CAL CBC 109.470 3.000
SN9 HAL CAL CBC 109.470 3.000
SN9 CBE CAM HAM 109.470 3.000
SN9 CBE CAM HAM1 109.470 3.000
SN9 CBE CAM CAK 111.000 3.000
SN9 HAM CAM HAM1 107.900 3.000
SN9 HAM CAM CAK 109.470 3.000
SN9 HAM1 CAM CAK 109.470 3.000
SN9 CAM CAK HAK 109.470 3.000
SN9 CAM CAK HAK1 109.470 3.000
SN9 CAM CAK CBC 111.000 3.000
SN9 HAK CAK HAK1 107.900 3.000
SN9 HAK CAK CBC 109.470 3.000
SN9 HAK1 CAK CBC 109.470 3.000
SN9 CAK CBC HBC 108.340 3.000
SN9 CAK CBC NAX 110.000 3.000
SN9 CAK CBC CAL 109.470 3.000
SN9 HBC CBC NAX 108.550 3.000
SN9 HBC CBC CAL 108.340 3.000
SN9 NAX CBC CAL 110.000 3.000
SN9 CBC NAX HAX 118.500 3.000
SN9 CBC NAX CBF 121.500 3.000
SN9 HAX NAX CBF 120.000 3.000
SN9 NAX CBF CBH 120.000 3.000
SN9 NAX CBF CAQ 120.000 3.000
SN9 CBH CBF CAQ 120.000 3.000
SN9 CBF CBH CAR 120.000 3.000
SN9 CBF CBH CBI 120.000 3.000
SN9 CAR CBH CBI 120.000 3.000
SN9 CBH CAR HAR 120.000 3.000
SN9 CBH CAR CAE 120.000 3.000
SN9 HAR CAR CAE 120.000 3.000
SN9 CAR CAE HAE 120.000 3.000
SN9 CAR CAE CAF 120.000 3.000
SN9 HAE CAE CAF 120.000 3.000
SN9 CAE CAF HAF 120.000 3.000
SN9 CAE CAF CBG 120.000 3.000
SN9 HAF CAF CBG 120.000 3.000
SN9 CBF CAQ HAQ 120.000 3.000
SN9 CBF CAQ CAU 120.500 3.000
SN9 HAQ CAQ CAU 120.000 3.000
SN9 CAQ CAU HAU 109.470 3.000
SN9 CAQ CAU HAU1 109.470 3.000
SN9 CAQ CAU NBK 109.500 3.000
SN9 HAU CAU HAU1 107.900 3.000
SN9 HAU CAU NBK 109.470 3.000
SN9 HAU1 CAU NBK 109.470 3.000
SN9 CAU NBK CAC 109.470 3.000
SN9 CAU NBK CBI 109.500 3.000
SN9 CAC NBK CBI 109.500 3.000
SN9 NBK CAC HAC3 109.470 3.000
SN9 NBK CAC HAC2 109.470 3.000
SN9 NBK CAC HAC1 109.470 3.000
SN9 HAC3 CAC HAC2 109.470 3.000
SN9 HAC3 CAC HAC1 109.470 3.000
SN9 HAC2 CAC HAC1 109.470 3.000
SN9 NBK CBI CBG 120.000 3.000
SN9 NBK CBI CBH 120.000 3.000
SN9 CBG CBI CBH 120.000 3.000
SN9 CBI CBG OAY 120.000 3.000
SN9 CBI CBG CAF 120.000 3.000
SN9 OAY CBG CAF 120.000 3.000
SN9 CBG OAY CAA 120.000 3.000
SN9 OAY CAA HAA3 109.470 3.000
SN9 OAY CAA HAA2 109.470 3.000
SN9 OAY CAA HAA1 109.470 3.000
SN9 HAA3 CAA HAA2 109.470 3.000
SN9 HAA3 CAA HAA1 109.470 3.000
SN9 HAA2 CAA HAA1 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
SN9 CONST_1 OAD CAZ NAV CBA 0.000 0.000 0
SN9 var_1 CAZ NAV CBA CAG -85.052 20.000 3
SN9 var_2 NAV CBA CAH CAJ 180.000 20.000 3
SN9 var_3 NAV CBA CAG CAI 180.000 20.000 3
SN9 var_4 CBA CAG CAI CBB 60.000 20.000 3
SN9 var_5 CAG CAI CBB CAJ -60.000 20.000 3
SN9 var_6 CAI CBB NAW CBD -84.965 20.000 3
SN9 var_7 CBB NAW CBD CAP -85.550 20.000 3
SN9 var_8 NAW CBD CAO CAS 180.000 20.000 3
SN9 var_9 NAW CBD CAP CAT 180.000 20.000 3
SN9 var_10 CBD CAP CAT NBJ 60.000 20.000 3
SN9 var_11 CAP CAT NBJ CAS -60.000 20.000 1
SN9 var_12 CAT NBJ CAB HAB1 174.486 20.000 1
SN9 var_13 CAT NBJ CAS CAO 60.000 20.000 1
SN9 var_14 NBJ CAS CAO CBD -60.000 20.000 3
SN9 var_15 CAI CBB CAJ CAH 60.000 20.000 3
SN9 var_16 CBB CAJ CAH CBA -60.000 20.000 3
SN9 var_17 OAD CAZ CBE CAM 119.996 20.000 3
SN9 var_18 CAZ CBE CAN CAL 180.000 20.000 3
SN9 var_19 CBE CAN CAL CBC -60.000 20.000 3
SN9 var_20 CAZ CBE CAM CAK 180.000 20.000 3
SN9 var_21 CBE CAM CAK CBC 60.000 20.000 3
SN9 var_22 CAM CAK CBC NAX 180.000 20.000 3
SN9 var_23 CAK CBC CAL CAN 60.000 20.000 3
SN9 var_24 CAK CBC NAX CBF -85.004 20.000 3
SN9 CONST_2 CBC NAX CBF CAQ 0.000 0.000 0
SN9 var_25 NAX CBF CBH CAR 30.000 20.000 1
SN9 CONST_3 CBF CBH CBI NBK 0.000 0.000 0
SN9 CONST_4 CBF CBH CAR CAE 180.000 0.000 0
SN9 CONST_5 CBH CAR CAE CAF 0.000 0.000 0
SN9 CONST_6 CAR CAE CAF CBG 0.000 0.000 0
SN9 var_26 NAX CBF CAQ CAU 180.000 20.000 1
SN9 var_27 CBF CAQ CAU NBK -30.000 20.000 1
SN9 var_28 CAQ CAU NBK CBI 60.000 20.000 1
SN9 var_29 CAU NBK CAC HAC1 41.569 20.000 1
SN9 var_30 CAU NBK CBI CBG 150.000 20.000 1
SN9 CONST_7 NBK CBI CBG OAY 0.000 0.000 0
SN9 CONST_8 CBI CBG CAF CAE 0.000 0.000 0
SN9 var_31 CBI CBG OAY CAA 179.699 20.000 1
SN9 var_32 CBG OAY CAA HAA1 -179.990 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
SN9 chir_01 NBK CBI CAC CAU negativ
SN9 chir_02 CBC NAX CAL CAK negativ
SN9 chir_03 CBE CAN CAM CAZ negativ
SN9 chir_04 CBA NAV CAH CAG negativ
SN9 chir_05 CBB CAJ CAI NAW negativ
SN9 chir_06 CBD NAW CAO CAP negativ
SN9 chir_07 NBJ CAS CAB CAT positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
SN9 plan-1 CBG 0.020
SN9 plan-1 OAY 0.020
SN9 plan-1 CAF 0.020
SN9 plan-1 CBI 0.020
SN9 plan-1 CAE 0.020
SN9 plan-1 CAR 0.020
SN9 plan-1 CBH 0.020
SN9 plan-1 HAF 0.020
SN9 plan-1 HAE 0.020
SN9 plan-1 HAR 0.020
SN9 plan-1 CBF 0.020
SN9 plan-1 NBK 0.020
SN9 plan-2 CAQ 0.020
SN9 plan-2 CAU 0.020
SN9 plan-2 CBF 0.020
SN9 plan-2 HAQ 0.020
SN9 plan-3 CBF 0.020
SN9 plan-3 CBH 0.020
SN9 plan-3 CAQ 0.020
SN9 plan-3 NAX 0.020
SN9 plan-3 HAQ 0.020
SN9 plan-3 HAX 0.020
SN9 plan-4 NAX 0.020
SN9 plan-4 CBF 0.020
SN9 plan-4 CBC 0.020
SN9 plan-4 HAX 0.020
SN9 plan-5 CAZ 0.020
SN9 plan-5 CBE 0.020
SN9 plan-5 OAD 0.020
SN9 plan-5 NAV 0.020
SN9 plan-5 HAV 0.020
SN9 plan-6 NAV 0.020
SN9 plan-6 CAZ 0.020
SN9 plan-6 CBA 0.020
SN9 plan-6 HAV 0.020
SN9 plan-7 NAW 0.020
SN9 plan-7 CBB 0.020
SN9 plan-7 CBD 0.020
SN9 plan-7 HAW 0.020
# ------------------------------------------------------
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