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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
G9M G9M 'N-(6-oxo-5,6-dihydrobenzo[c][1,5]nap' non-polymer 57 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_G9M
#
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
G9M OAB O O 0.000 0.000 0.000 0.000
G9M CAW C CR6 0.000 -1.191 -0.243 0.044
G9M CAY C CR66 0.000 -2.152 0.846 0.274
G9M CAF C CR16 0.000 -1.730 2.163 0.448
G9M HAF H H 0.000 -0.675 2.405 0.416
G9M CAC C CR16 0.000 -2.663 3.156 0.663
G9M HAC H H 0.000 -2.336 4.180 0.797
G9M CAZ C CR66 0.000 -3.529 0.544 0.322
G9M CAG C CR16 0.000 -4.454 1.558 0.539
G9M HAG H H 0.000 -5.512 1.332 0.576
G9M CAD C CR16 0.000 -4.015 2.857 0.707
G9M HAD H H 0.000 -4.735 3.648 0.876
G9M CBA C CR66 0.000 -3.949 -0.859 0.125
G9M N15 N NRD6 0.000 -5.236 -1.188 0.157
G9M CAX C CR66 0.000 -2.968 -1.836 -0.085
G9M N14 N NR16 0.000 -1.624 -1.506 -0.120
G9M HN14 H H 0.000 -0.925 -2.260 -0.277
G9M CAH C CR16 0.000 -3.365 -3.164 -0.261
G9M HAH H H 0.000 -2.632 -3.944 -0.425
G9M CAE C CR16 0.000 -4.713 -3.459 -0.221
G9M HAE H H 0.000 -5.052 -4.479 -0.355
G9M CAV C CR6 0.000 -5.635 -2.435 -0.006
G9M N13 N NH1 0.000 -6.997 -2.733 0.035
G9M HN13 H H 0.000 -7.305 -3.694 -0.009
G9M C C C 0.000 -7.901 -1.739 0.133
G9M O O O 0.000 -7.530 -0.594 0.283
G9M CA C CH2 0.000 -9.373 -2.049 0.052
G9M HA H H 0.000 -9.646 -2.734 0.857
G9M HAA H H 0.000 -9.594 -2.514 -0.911
G9M N12 N NT 0.000 -10.144 -0.805 0.185
G9M CAP C CH2 0.000 -9.905 0.087 -0.957
G9M HAP H H 0.000 -10.301 -0.373 -1.865
G9M HAPA H H 0.000 -8.832 0.251 -1.071
G9M CAL C CH2 0.000 -10.606 1.425 -0.715
G9M HAL H H 0.000 -10.440 2.084 -1.570
G9M HALA H H 0.000 -10.200 1.892 0.186
G9M CBB C CH1 0.000 -12.108 1.186 -0.535
G9M HBB H H 0.000 -12.524 0.754 -1.456
G9M CAK C CH2 0.000 -12.326 0.216 0.629
G9M HAK H H 0.000 -13.392 0.008 0.737
G9M HAKA H H 0.000 -11.949 0.662 1.552
G9M CAO C CH2 0.000 -11.576 -1.088 0.348
G9M HAOA H H 0.000 -11.965 -1.541 -0.566
G9M HAO H H 0.000 -11.719 -1.776 1.184
G9M N11 N NT 0.000 -12.776 2.460 -0.245
G9M CAN C CH2 0.000 -12.723 3.370 -1.418
G9M HAN H H 0.000 -12.910 2.849 -2.359
G9M HANA H H 0.000 -11.776 3.909 -1.484
G9M CAJ C CH2 0.000 -13.872 4.372 -1.143
G9M HAJ H H 0.000 -14.258 4.829 -2.056
G9M HAJA H H 0.000 -13.586 5.156 -0.438
G9M CAI C CH2 0.000 -14.964 3.480 -0.510
G9M HAI H H 0.000 -15.699 3.158 -1.251
G9M HAIA H H 0.000 -15.475 3.991 0.309
G9M CAM C CH2 0.000 -14.214 2.252 0.038
G9M HAMA H H 0.000 -14.555 1.340 -0.456
G9M HAM H H 0.000 -14.364 2.159 1.116
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
G9M OAB n/a CAW START
G9M CAW OAB CAY .
G9M CAY CAW CAZ .
G9M CAF CAY CAC .
G9M HAF CAF . .
G9M CAC CAF HAC .
G9M HAC CAC . .
G9M CAZ CAY CBA .
G9M CAG CAZ CAD .
G9M HAG CAG . .
G9M CAD CAG HAD .
G9M HAD CAD . .
G9M CBA CAZ CAX .
G9M N15 CBA . .
G9M CAX CBA CAH .
G9M N14 CAX HN14 .
G9M HN14 N14 . .
G9M CAH CAX CAE .
G9M HAH CAH . .
G9M CAE CAH CAV .
G9M HAE CAE . .
G9M CAV CAE N13 .
G9M N13 CAV C .
G9M HN13 N13 . .
G9M C N13 CA .
G9M O C . .
G9M CA C N12 .
G9M HA CA . .
G9M HAA CA . .
G9M N12 CA CAP .
G9M CAP N12 CAL .
G9M HAP CAP . .
G9M HAPA CAP . .
G9M CAL CAP CBB .
G9M HAL CAL . .
G9M HALA CAL . .
G9M CBB CAL N11 .
G9M HBB CBB . .
G9M CAK CBB CAO .
G9M HAK CAK . .
G9M HAKA CAK . .
G9M CAO CAK HAO .
G9M HAOA CAO . .
G9M HAO CAO . .
G9M N11 CBB CAN .
G9M CAN N11 CAJ .
G9M HAN CAN . .
G9M HANA CAN . .
G9M CAJ CAN CAI .
G9M HAJ CAJ . .
G9M HAJA CAJ . .
G9M CAI CAJ CAM .
G9M HAI CAI . .
G9M HAIA CAI . .
G9M CAM CAI HAM .
G9M HAMA CAM . .
G9M HAM CAM . END
G9M N11 CAM . ADD
G9M N12 CAO . ADD
G9M N14 CAW . ADD
G9M N15 CAV . ADD
G9M CAC CAD . 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
G9M O C double 1.220 0.020
G9M CA C single 1.510 0.020
G9M C N13 single 1.330 0.020
G9M N12 CA single 1.469 0.020
G9M HA CA single 1.092 0.020
G9M HAA CA single 1.092 0.020
G9M N11 CAM single 1.469 0.020
G9M CAN N11 single 1.469 0.020
G9M N11 CBB single 1.469 0.020
G9M N12 CAO single 1.469 0.020
G9M CAP N12 single 1.469 0.020
G9M N13 CAV single 1.350 0.020
G9M HN13 N13 single 1.010 0.020
G9M N14 CAX single 1.337 0.020
G9M N14 CAW single 1.337 0.020
G9M HN14 N14 single 1.040 0.020
G9M N15 CAV double 1.350 0.020
G9M N15 CBA single 1.350 0.020
G9M CAW OAB double 1.250 0.020
G9M CAC CAD double 1.390 0.020
G9M CAC CAF single 1.390 0.020
G9M HAC CAC single 1.083 0.020
G9M CAD CAG single 1.390 0.020
G9M HAD CAD single 1.083 0.020
G9M CAV CAE single 1.390 0.020
G9M CAE CAH double 1.390 0.020
G9M HAE CAE single 1.083 0.020
G9M CAF CAY double 1.390 0.020
G9M HAF CAF single 1.083 0.020
G9M CAG CAZ double 1.390 0.020
G9M HAG CAG single 1.083 0.020
G9M CAH CAX single 1.390 0.020
G9M HAH CAH single 1.083 0.020
G9M CAI CAJ single 1.524 0.020
G9M CAM CAI single 1.524 0.020
G9M HAI CAI single 1.092 0.020
G9M HAIA CAI single 1.092 0.020
G9M CAJ CAN single 1.524 0.020
G9M HAJ CAJ single 1.092 0.020
G9M HAJA CAJ single 1.092 0.020
G9M CAK CBB single 1.524 0.020
G9M CAO CAK single 1.524 0.020
G9M HAK CAK single 1.092 0.020
G9M HAKA CAK single 1.092 0.020
G9M CBB CAL single 1.524 0.020
G9M CAL CAP single 1.524 0.020
G9M HAL CAL single 1.092 0.020
G9M HALA CAL single 1.092 0.020
G9M HAM CAM single 1.092 0.020
G9M HAMA CAM single 1.092 0.020
G9M HAN CAN single 1.092 0.020
G9M HANA CAN single 1.092 0.020
G9M HAO CAO single 1.092 0.020
G9M HAOA CAO single 1.092 0.020
G9M HAP CAP single 1.092 0.020
G9M HAPA CAP single 1.092 0.020
G9M CAY CAW single 1.490 0.020
G9M CAX CBA double 1.490 0.020
G9M CAZ CAY single 1.490 0.020
G9M CBA CAZ single 1.490 0.020
G9M HBB CBB single 1.099 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
G9M OAB CAW CAY 120.000 3.000
G9M OAB CAW N14 120.000 3.000
G9M CAY CAW N14 120.000 3.000
G9M CAW CAY CAF 120.000 3.000
G9M CAW CAY CAZ 120.000 3.000
G9M CAF CAY CAZ 120.000 3.000
G9M CAY CAF HAF 120.000 3.000
G9M CAY CAF CAC 120.000 3.000
G9M HAF CAF CAC 120.000 3.000
G9M CAF CAC HAC 120.000 3.000
G9M CAF CAC CAD 120.000 3.000
G9M HAC CAC CAD 120.000 3.000
G9M CAY CAZ CAG 120.000 3.000
G9M CAY CAZ CBA 120.000 3.000
G9M CAG CAZ CBA 120.000 3.000
G9M CAZ CAG HAG 120.000 3.000
G9M CAZ CAG CAD 120.000 3.000
G9M HAG CAG CAD 120.000 3.000
G9M CAG CAD HAD 120.000 3.000
G9M CAG CAD CAC 120.000 3.000
G9M HAD CAD CAC 120.000 3.000
G9M CAZ CBA N15 120.000 3.000
G9M CAZ CBA CAX 120.000 3.000
G9M N15 CBA CAX 120.000 3.000
G9M CBA N15 CAV 120.000 3.000
G9M CBA CAX N14 120.000 3.000
G9M CBA CAX CAH 120.000 3.000
G9M N14 CAX CAH 120.000 3.000
G9M CAX N14 HN14 120.000 3.000
G9M CAX N14 CAW 120.000 3.000
G9M HN14 N14 CAW 120.000 3.000
G9M CAX CAH HAH 120.000 3.000
G9M CAX CAH CAE 120.000 3.000
G9M HAH CAH CAE 120.000 3.000
G9M CAH CAE HAE 120.000 3.000
G9M CAH CAE CAV 120.000 3.000
G9M HAE CAE CAV 120.000 3.000
G9M CAE CAV N13 120.000 3.000
G9M CAE CAV N15 120.000 3.000
G9M N13 CAV N15 120.000 3.000
G9M CAV N13 HN13 120.000 3.000
G9M CAV N13 C 120.000 3.000
G9M HN13 N13 C 120.000 3.000
G9M N13 C O 123.000 3.000
G9M N13 C CA 116.500 3.000
G9M O C CA 120.500 3.000
G9M C CA HA 109.470 3.000
G9M C CA HAA 109.470 3.000
G9M C CA N12 109.500 3.000
G9M HA CA HAA 107.900 3.000
G9M HA CA N12 109.470 3.000
G9M HAA CA N12 109.470 3.000
G9M CA N12 CAP 109.470 3.000
G9M CA N12 CAO 109.470 3.000
G9M CAP N12 CAO 109.470 3.000
G9M N12 CAP HAP 109.470 3.000
G9M N12 CAP HAPA 109.470 3.000
G9M N12 CAP CAL 109.470 3.000
G9M HAP CAP HAPA 107.900 3.000
G9M HAP CAP CAL 109.470 3.000
G9M HAPA CAP CAL 109.470 3.000
G9M CAP CAL HAL 109.470 3.000
G9M CAP CAL HALA 109.470 3.000
G9M CAP CAL CBB 111.000 3.000
G9M HAL CAL HALA 107.900 3.000
G9M HAL CAL CBB 109.470 3.000
G9M HALA CAL CBB 109.470 3.000
G9M CAL CBB HBB 108.340 3.000
G9M CAL CBB CAK 109.470 3.000
G9M CAL CBB N11 109.500 3.000
G9M HBB CBB CAK 108.340 3.000
G9M HBB CBB N11 109.500 3.000
G9M CAK CBB N11 109.500 3.000
G9M CBB CAK HAK 109.470 3.000
G9M CBB CAK HAKA 109.470 3.000
G9M CBB CAK CAO 111.000 3.000
G9M HAK CAK HAKA 107.900 3.000
G9M HAK CAK CAO 109.470 3.000
G9M HAKA CAK CAO 109.470 3.000
G9M CAK CAO HAOA 109.470 3.000
G9M CAK CAO HAO 109.470 3.000
G9M CAK CAO N12 109.470 3.000
G9M HAOA CAO HAO 107.900 3.000
G9M HAOA CAO N12 109.470 3.000
G9M HAO CAO N12 109.470 3.000
G9M CBB N11 CAN 109.470 3.000
G9M CBB N11 CAM 109.470 3.000
G9M CAN N11 CAM 109.470 3.000
G9M N11 CAN HAN 109.470 3.000
G9M N11 CAN HANA 109.470 3.000
G9M N11 CAN CAJ 109.470 3.000
G9M HAN CAN HANA 107.900 3.000
G9M HAN CAN CAJ 109.470 3.000
G9M HANA CAN CAJ 109.470 3.000
G9M CAN CAJ HAJ 109.470 3.000
G9M CAN CAJ HAJA 109.470 3.000
G9M CAN CAJ CAI 111.000 3.000
G9M HAJ CAJ HAJA 107.900 3.000
G9M HAJ CAJ CAI 109.470 3.000
G9M HAJA CAJ CAI 109.470 3.000
G9M CAJ CAI HAI 109.470 3.000
G9M CAJ CAI HAIA 109.470 3.000
G9M CAJ CAI CAM 111.000 3.000
G9M HAI CAI HAIA 107.900 3.000
G9M HAI CAI CAM 109.470 3.000
G9M HAIA CAI CAM 109.470 3.000
G9M CAI CAM HAMA 109.470 3.000
G9M CAI CAM HAM 109.470 3.000
G9M CAI CAM N11 109.470 3.000
G9M HAMA CAM HAM 107.900 3.000
G9M HAMA CAM N11 109.470 3.000
G9M HAM CAM N11 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
G9M CONST_1 OAB CAW CAY CAZ 180.000 0.000 0
G9M CONST_2 CAW CAY CAF CAC 180.000 0.000 0
G9M CONST_3 CAY CAF CAC CAD 0.000 0.000 0
G9M CONST_4 CAF CAC CAD CAG 0.000 0.000 0
G9M CONST_5 CAW CAY CAZ CBA 0.000 0.000 0
G9M CONST_6 CAY CAZ CAG CAD 0.000 0.000 0
G9M CONST_7 CAZ CAG CAD CAC 0.000 0.000 0
G9M CONST_8 CAY CAZ CBA CAX 0.000 0.000 0
G9M CONST_9 CAZ CBA N15 CAV 180.000 0.000 0
G9M CONST_10 CBA N15 CAV CAE 0.000 0.000 0
G9M CONST_11 CAZ CBA CAX CAH 180.000 0.000 0
G9M CONST_12 CBA CAX N14 CAW 0.000 0.000 0
G9M CONST_13 CAX N14 CAW OAB 180.000 0.000 0
G9M CONST_14 CBA CAX CAH CAE 0.000 0.000 0
G9M CONST_15 CAX CAH CAE CAV 0.000 0.000 0
G9M CONST_16 CAH CAE CAV N13 180.000 0.000 0
G9M var_1 CAE CAV N13 C -174.650 20.000 1
G9M CONST_17 CAV N13 C CA 180.000 0.000 0
G9M var_2 N13 C CA N12 -179.963 20.000 3
G9M var_3 C CA N12 CAP 65.768 20.000 1
G9M var_4 CA N12 CAO CAK 180.000 20.000 1
G9M var_5 CA N12 CAP CAL 180.000 20.000 1
G9M var_6 N12 CAP CAL CBB -60.000 20.000 3
G9M var_7 CAP CAL CBB N11 180.000 20.000 3
G9M var_8 CAL CBB CAK CAO -60.000 20.000 3
G9M var_9 CBB CAK CAO N12 60.000 20.000 3
G9M var_10 CAL CBB N11 CAN 66.997 20.000 1
G9M var_11 CBB N11 CAM CAI -150.000 20.000 1
G9M var_12 CBB N11 CAN CAJ 150.000 20.000 1
G9M var_13 N11 CAN CAJ CAI -30.000 20.000 3
G9M var_14 CAN CAJ CAI CAM 30.000 20.000 3
G9M var_15 CAJ CAI CAM N11 0.000 20.000 3
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
G9M chir_01 N11 CAM CAN CBB positiv
G9M chir_02 N12 CA CAO CAP positiv
G9M chir_03 CBB N11 CAK CAL 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
G9M plan-1 C 0.020
G9M plan-1 O 0.020
G9M plan-1 CA 0.020
G9M plan-1 N13 0.020
G9M plan-1 HN13 0.020
G9M plan-2 N13 0.020
G9M plan-2 C 0.020
G9M plan-2 CAV 0.020
G9M plan-2 HN13 0.020
G9M plan-3 N14 0.020
G9M plan-3 CAW 0.020
G9M plan-3 CAX 0.020
G9M plan-3 HN14 0.020
G9M plan-3 OAB 0.020
G9M plan-3 CAY 0.020
G9M plan-3 CAH 0.020
G9M plan-3 CBA 0.020
G9M plan-3 CAF 0.020
G9M plan-3 CAZ 0.020
G9M plan-3 CAG 0.020
G9M plan-3 N15 0.020
G9M plan-3 CAE 0.020
G9M plan-3 CAV 0.020
G9M plan-3 CAC 0.020
G9M plan-3 CAD 0.020
G9M plan-3 HAE 0.020
G9M plan-3 HAH 0.020
G9M plan-3 N13 0.020
G9M plan-3 HAC 0.020
G9M plan-3 HAD 0.020
G9M plan-3 HAF 0.020
G9M plan-3 HAG 0.020
G9M plan-3 HN13 0.020
# ------------------------------------------------------
|
