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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
G9I G9I '2-{2-[4-(pyrrolidin-1-ylmethyl)pheny' non-polymer 54 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_G9I
#
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
G9I OAA O O 0.000 0.000 0.000 0.000
G9I CAT C C 0.000 -1.175 0.089 0.299
G9I N14 N NH1 0.000 -1.721 1.322 0.315
G9I HN14 H H 0.000 -1.155 2.110 0.035
G9I CAW C CR6 0.000 -1.890 -1.150 0.614
G9I CAC C CR16 0.000 -1.192 -2.215 1.193
G9I HAC H H 0.000 -0.153 -2.089 1.470
G9I CAZ C CR56 0.000 -3.250 -1.315 0.324
G9I CAY C CR56 0.000 -3.867 -2.562 0.506
G9I CAH C CR16 0.000 -3.136 -3.618 1.057
G9I HAH H H 0.000 -3.603 -4.583 1.205
G9I CAB C CR16 0.000 -1.817 -3.427 1.414
G9I HAB H H 0.000 -1.264 -4.238 1.872
G9I N12 N NRD5 0.000 -5.144 -2.443 0.060
G9I N13 N NR5 0.000 -4.255 -0.458 -0.085
G9I CAP C CH2 0.000 -4.101 0.969 -0.236
G9I HAP H H 0.000 -5.076 1.430 -0.059
G9I HAPA H H 0.000 -3.789 1.164 -1.264
G9I CAK C CH2 0.000 -3.087 1.552 0.719
G9I HAKA H H 0.000 -3.261 1.098 1.697
G9I HAK H H 0.000 -3.275 2.626 0.779
G9I CAX C CR5 0.000 -5.369 -1.210 -0.290
G9I CAM C CH2 0.000 -6.672 -0.692 -0.840
G9I HAM H H 0.000 -7.178 -1.489 -1.388
G9I HAMA H H 0.000 -6.475 0.143 -1.515
G9I CAL C CH2 0.000 -7.561 -0.219 0.312
G9I HAL H H 0.000 -7.053 0.578 0.859
G9I HALA H H 0.000 -7.756 -1.055 0.987
G9I CAU C CR6 0.000 -8.865 0.299 -0.238
G9I CAD C CR16 0.000 -9.934 -0.560 -0.405
G9I HAD H H 0.000 -9.836 -1.606 -0.140
G9I CAE C CR16 0.000 -8.990 1.633 -0.576
G9I HAE H H 0.000 -8.155 2.308 -0.436
G9I CAG C CR16 0.000 -10.182 2.106 -1.093
G9I HAG H H 0.000 -10.276 3.149 -1.372
G9I CAV C CR6 0.000 -11.254 1.248 -1.254
G9I CAF C CR16 0.000 -11.130 -0.086 -0.911
G9I HAF H H 0.000 -11.969 -0.758 -1.037
G9I CAQ C CH2 0.000 -12.557 1.766 -1.806
G9I HAQ H H 0.000 -13.065 0.966 -2.350
G9I HAQA H H 0.000 -12.360 2.598 -2.486
G9I N11 N NT 0.000 -13.408 2.226 -0.701
G9I CAO C CH2 0.000 -12.898 3.498 -0.130
G9I HAO H H 0.000 -12.565 4.197 -0.900
G9I HAOA H H 0.000 -12.091 3.339 0.588
G9I CAJ C CH2 0.000 -14.134 4.081 0.599
G9I HAJ H H 0.000 -14.086 5.167 0.705
G9I HAJA H H 0.000 -14.295 3.628 1.580
G9I CAI C CH2 0.000 -15.301 3.704 -0.342
G9I HAI H H 0.000 -15.562 4.530 -1.007
G9I HAIA H H 0.000 -16.185 3.396 0.219
G9I CAN C CH2 0.000 -14.779 2.517 -1.174
G9I HANA H H 0.000 -14.753 2.773 -2.235
G9I HAN H H 0.000 -15.411 1.638 -1.029
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
G9I OAA n/a CAT START
G9I CAT OAA CAW .
G9I N14 CAT HN14 .
G9I HN14 N14 . .
G9I CAW CAT CAZ .
G9I CAC CAW HAC .
G9I HAC CAC . .
G9I CAZ CAW N13 .
G9I CAY CAZ N12 .
G9I CAH CAY CAB .
G9I HAH CAH . .
G9I CAB CAH HAB .
G9I HAB CAB . .
G9I N12 CAY . .
G9I N13 CAZ CAX .
G9I CAP N13 CAK .
G9I HAP CAP . .
G9I HAPA CAP . .
G9I CAK CAP HAK .
G9I HAKA CAK . .
G9I HAK CAK . .
G9I CAX N13 CAM .
G9I CAM CAX CAL .
G9I HAM CAM . .
G9I HAMA CAM . .
G9I CAL CAM CAU .
G9I HAL CAL . .
G9I HALA CAL . .
G9I CAU CAL CAE .
G9I CAD CAU HAD .
G9I HAD CAD . .
G9I CAE CAU CAG .
G9I HAE CAE . .
G9I CAG CAE CAV .
G9I HAG CAG . .
G9I CAV CAG CAQ .
G9I CAF CAV HAF .
G9I HAF CAF . .
G9I CAQ CAV N11 .
G9I HAQ CAQ . .
G9I HAQA CAQ . .
G9I N11 CAQ CAO .
G9I CAO N11 CAJ .
G9I HAO CAO . .
G9I HAOA CAO . .
G9I CAJ CAO CAI .
G9I HAJ CAJ . .
G9I HAJA CAJ . .
G9I CAI CAJ CAN .
G9I HAI CAI . .
G9I HAIA CAI . .
G9I CAN CAI HAN .
G9I HANA CAN . .
G9I HAN CAN . END
G9I N11 CAN . ADD
G9I N12 CAX . ADD
G9I N14 CAK . ADD
G9I CAB CAC . ADD
G9I CAD CAF . 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
G9I CAO N11 single 1.469 0.020
G9I N11 CAQ single 1.469 0.020
G9I N11 CAN single 1.469 0.020
G9I N12 CAY single 1.350 0.020
G9I N12 CAX double 1.350 0.020
G9I N13 CAZ single 1.337 0.020
G9I CAP N13 single 1.462 0.020
G9I CAX N13 single 1.337 0.020
G9I N14 CAT single 1.330 0.020
G9I N14 CAK single 1.450 0.020
G9I HN14 N14 single 1.010 0.020
G9I CAT OAA double 1.220 0.020
G9I CAB CAC double 1.390 0.020
G9I CAB CAH single 1.390 0.020
G9I HAB CAB single 1.083 0.020
G9I CAC CAW single 1.390 0.020
G9I HAC CAC single 1.083 0.020
G9I CAD CAU double 1.390 0.020
G9I CAD CAF single 1.390 0.020
G9I HAD CAD single 1.083 0.020
G9I CAE CAU single 1.390 0.020
G9I CAG CAE double 1.390 0.020
G9I HAE CAE single 1.083 0.020
G9I CAF CAV double 1.390 0.020
G9I HAF CAF single 1.083 0.020
G9I CAV CAG single 1.390 0.020
G9I HAG CAG single 1.083 0.020
G9I CAH CAY double 1.390 0.020
G9I HAH CAH single 1.083 0.020
G9I CAI CAJ single 1.524 0.020
G9I CAN CAI single 1.524 0.020
G9I HAI CAI single 1.092 0.020
G9I HAIA CAI single 1.092 0.020
G9I CAJ CAO single 1.524 0.020
G9I HAJ CAJ single 1.092 0.020
G9I HAJA CAJ single 1.092 0.020
G9I CAK CAP single 1.524 0.020
G9I HAK CAK single 1.092 0.020
G9I HAKA CAK single 1.092 0.020
G9I CAL CAM single 1.524 0.020
G9I CAU CAL single 1.511 0.020
G9I HAL CAL single 1.092 0.020
G9I HALA CAL single 1.092 0.020
G9I CAM CAX single 1.510 0.020
G9I HAM CAM single 1.092 0.020
G9I HAMA CAM single 1.092 0.020
G9I HAN CAN single 1.092 0.020
G9I HANA CAN single 1.092 0.020
G9I HAO CAO single 1.092 0.020
G9I HAOA CAO single 1.092 0.020
G9I HAP CAP single 1.092 0.020
G9I HAPA CAP single 1.092 0.020
G9I CAQ CAV single 1.511 0.020
G9I HAQ CAQ single 1.092 0.020
G9I HAQA CAQ single 1.092 0.020
G9I CAW CAT single 1.500 0.020
G9I CAZ CAW double 1.490 0.020
G9I CAY CAZ single 1.490 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
G9I OAA CAT N14 123.000 3.000
G9I OAA CAT CAW 120.500 3.000
G9I N14 CAT CAW 120.000 3.000
G9I CAT N14 HN14 120.000 3.000
G9I CAT N14 CAK 121.500 3.000
G9I HN14 N14 CAK 118.500 3.000
G9I CAT CAW CAC 120.000 3.000
G9I CAT CAW CAZ 120.000 3.000
G9I CAC CAW CAZ 120.000 3.000
G9I CAW CAC HAC 120.000 3.000
G9I CAW CAC CAB 120.000 3.000
G9I HAC CAC CAB 120.000 3.000
G9I CAW CAZ CAY 120.000 3.000
G9I CAW CAZ N13 120.000 3.000
G9I CAY CAZ N13 108.000 3.000
G9I CAZ CAY CAH 120.000 3.000
G9I CAZ CAY N12 108.000 3.000
G9I CAH CAY N12 132.000 3.000
G9I CAY CAH HAH 120.000 3.000
G9I CAY CAH CAB 120.000 3.000
G9I HAH CAH CAB 120.000 3.000
G9I CAH CAB HAB 120.000 3.000
G9I CAH CAB CAC 120.000 3.000
G9I HAB CAB CAC 120.000 3.000
G9I CAY N12 CAX 108.000 3.000
G9I CAZ N13 CAP 126.000 3.000
G9I CAZ N13 CAX 108.000 3.000
G9I CAP N13 CAX 126.000 3.000
G9I N13 CAP HAP 109.500 3.000
G9I N13 CAP HAPA 109.500 3.000
G9I N13 CAP CAK 109.500 3.000
G9I HAP CAP HAPA 107.900 3.000
G9I HAP CAP CAK 109.470 3.000
G9I HAPA CAP CAK 109.470 3.000
G9I CAP CAK HAKA 109.470 3.000
G9I CAP CAK HAK 109.470 3.000
G9I CAP CAK N14 112.000 3.000
G9I HAKA CAK HAK 107.900 3.000
G9I HAKA CAK N14 109.470 3.000
G9I HAK CAK N14 109.470 3.000
G9I N13 CAX CAM 126.000 3.000
G9I N13 CAX N12 108.000 3.000
G9I CAM CAX N12 126.000 3.000
G9I CAX CAM HAM 109.470 3.000
G9I CAX CAM HAMA 109.470 3.000
G9I CAX CAM CAL 109.470 3.000
G9I HAM CAM HAMA 107.900 3.000
G9I HAM CAM CAL 109.470 3.000
G9I HAMA CAM CAL 109.470 3.000
G9I CAM CAL HAL 109.470 3.000
G9I CAM CAL HALA 109.470 3.000
G9I CAM CAL CAU 109.470 3.000
G9I HAL CAL HALA 107.900 3.000
G9I HAL CAL CAU 109.470 3.000
G9I HALA CAL CAU 109.470 3.000
G9I CAL CAU CAD 120.000 3.000
G9I CAL CAU CAE 120.000 3.000
G9I CAD CAU CAE 120.000 3.000
G9I CAU CAD HAD 120.000 3.000
G9I CAU CAD CAF 120.000 3.000
G9I HAD CAD CAF 120.000 3.000
G9I CAU CAE HAE 120.000 3.000
G9I CAU CAE CAG 120.000 3.000
G9I HAE CAE CAG 120.000 3.000
G9I CAE CAG HAG 120.000 3.000
G9I CAE CAG CAV 120.000 3.000
G9I HAG CAG CAV 120.000 3.000
G9I CAG CAV CAF 120.000 3.000
G9I CAG CAV CAQ 120.000 3.000
G9I CAF CAV CAQ 120.000 3.000
G9I CAV CAF HAF 120.000 3.000
G9I CAV CAF CAD 120.000 3.000
G9I HAF CAF CAD 120.000 3.000
G9I CAV CAQ HAQ 109.470 3.000
G9I CAV CAQ HAQA 109.470 3.000
G9I CAV CAQ N11 109.500 3.000
G9I HAQ CAQ HAQA 107.900 3.000
G9I HAQ CAQ N11 109.470 3.000
G9I HAQA CAQ N11 109.470 3.000
G9I CAQ N11 CAO 109.470 3.000
G9I CAQ N11 CAN 109.470 3.000
G9I CAO N11 CAN 109.470 3.000
G9I N11 CAO HAO 109.470 3.000
G9I N11 CAO HAOA 109.470 3.000
G9I N11 CAO CAJ 109.470 3.000
G9I HAO CAO HAOA 107.900 3.000
G9I HAO CAO CAJ 109.470 3.000
G9I HAOA CAO CAJ 109.470 3.000
G9I CAO CAJ HAJ 109.470 3.000
G9I CAO CAJ HAJA 109.470 3.000
G9I CAO CAJ CAI 111.000 3.000
G9I HAJ CAJ HAJA 107.900 3.000
G9I HAJ CAJ CAI 109.470 3.000
G9I HAJA CAJ CAI 109.470 3.000
G9I CAJ CAI HAI 109.470 3.000
G9I CAJ CAI HAIA 109.470 3.000
G9I CAJ CAI CAN 111.000 3.000
G9I HAI CAI HAIA 107.900 3.000
G9I HAI CAI CAN 109.470 3.000
G9I HAIA CAI CAN 109.470 3.000
G9I CAI CAN HANA 109.470 3.000
G9I CAI CAN HAN 109.470 3.000
G9I CAI CAN N11 109.470 3.000
G9I HANA CAN HAN 107.900 3.000
G9I HANA CAN N11 109.470 3.000
G9I HAN CAN 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
G9I CONST_1 OAA CAT N14 CAK 180.000 0.000 0
G9I var_1 CAT N14 CAK CAP -67.290 20.000 3
G9I var_2 OAA CAT CAW CAZ -147.452 20.000 1
G9I CONST_2 CAT CAW CAC CAB 180.000 0.000 0
G9I CONST_3 CAT CAW CAZ N13 0.000 0.000 0
G9I CONST_4 CAW CAZ CAY N12 180.000 0.000 0
G9I CONST_5 CAZ CAY CAH CAB 0.000 0.000 0
G9I CONST_6 CAY CAH CAB CAC 0.000 0.000 0
G9I CONST_7 CAH CAB CAC CAW 0.000 0.000 0
G9I CONST_8 CAZ CAY N12 CAX 0.000 0.000 0
G9I CONST_9 CAY N12 CAX N13 0.000 0.000 0
G9I CONST_10 CAW CAZ N13 CAX 180.000 0.000 0
G9I var_3 CAZ N13 CAP CAK -30.424 20.000 1
G9I var_4 N13 CAP CAK N14 77.623 20.000 3
G9I CONST_11 CAZ N13 CAX CAM 180.000 0.000 0
G9I var_5 N13 CAX CAM CAL -90.023 20.000 2
G9I var_6 CAX CAM CAL CAU -179.960 20.000 3
G9I var_7 CAM CAL CAU CAE -90.037 20.000 2
G9I CONST_12 CAL CAU CAD CAF 180.000 0.000 0
G9I CONST_13 CAU CAD CAF CAV 0.000 0.000 0
G9I CONST_14 CAL CAU CAE CAG 180.000 0.000 0
G9I CONST_15 CAU CAE CAG CAV 0.000 0.000 0
G9I CONST_16 CAE CAG CAV CAQ 180.000 0.000 0
G9I CONST_17 CAG CAV CAF CAD 0.000 0.000 0
G9I var_8 CAG CAV CAQ N11 -90.054 20.000 2
G9I var_9 CAV CAQ N11 CAO 72.600 20.000 1
G9I var_10 CAQ N11 CAN CAI -150.000 20.000 1
G9I var_11 CAQ N11 CAO CAJ 150.000 20.000 1
G9I var_12 N11 CAO CAJ CAI -30.000 20.000 3
G9I var_13 CAO CAJ CAI CAN 30.000 20.000 3
G9I var_14 CAJ CAI CAN 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
G9I chir_01 N11 CAN CAO CAQ 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
G9I plan-1 N12 0.020
G9I plan-1 CAX 0.020
G9I plan-1 CAY 0.020
G9I plan-1 N13 0.020
G9I plan-1 CAP 0.020
G9I plan-1 CAZ 0.020
G9I plan-1 CAB 0.020
G9I plan-1 CAC 0.020
G9I plan-1 CAH 0.020
G9I plan-1 HAB 0.020
G9I plan-1 CAW 0.020
G9I plan-1 HAC 0.020
G9I plan-1 HAH 0.020
G9I plan-1 CAT 0.020
G9I plan-1 CAM 0.020
G9I plan-2 N14 0.020
G9I plan-2 CAK 0.020
G9I plan-2 CAT 0.020
G9I plan-2 HN14 0.020
G9I plan-3 CAD 0.020
G9I plan-3 CAF 0.020
G9I plan-3 CAU 0.020
G9I plan-3 HAD 0.020
G9I plan-3 CAE 0.020
G9I plan-3 CAG 0.020
G9I plan-3 CAV 0.020
G9I plan-3 HAE 0.020
G9I plan-3 HAF 0.020
G9I plan-3 HAG 0.020
G9I plan-3 CAL 0.020
G9I plan-3 CAQ 0.020
G9I plan-4 CAT 0.020
G9I plan-4 N14 0.020
G9I plan-4 OAA 0.020
G9I plan-4 CAW 0.020
G9I plan-4 HN14 0.020
# ------------------------------------------------------
|
