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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
X7E X7E '(4R)-5-[(S)-(3,4-DIFLUOROPHENYL)(HYD' non-polymer 44 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X7E
#
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
X7E SAE S S1 0.000 0.000 0.000 0.000
X7E CAR C CR6 0.000 -1.670 0.020 0.375
X7E NAZ N NR6 0.000 -2.156 -0.887 1.232
X7E CAB C CH3 0.000 -1.229 -1.861 1.813
X7E HAB3 H H 0.000 -0.277 -1.414 1.932
X7E HAB2 H H 0.000 -1.593 -2.175 2.756
X7E HAB1 H H 0.000 -1.148 -2.698 1.169
X7E CAP C CR6 0.000 -3.491 -0.952 1.597
X7E CAA C CH3 0.000 -3.941 -2.011 2.570
X7E HAA3 H H 0.000 -3.268 -2.829 2.537
X7E HAA2 H H 0.000 -3.958 -1.607 3.549
X7E HAA1 H H 0.000 -4.912 -2.342 2.307
X7E NAO N NR16 0.000 -2.461 0.948 -0.201
X7E HAO H H 0.000 -2.067 1.648 -0.862
X7E CAY C CH1 0.000 -3.895 0.946 0.128
X7E HAY H H 0.000 -4.457 0.818 -0.807
X7E CAX C CR6 0.000 -4.238 2.301 0.692
X7E CAK C CR16 0.000 -3.712 2.696 1.908
X7E HAK H H 0.000 -3.053 2.032 2.453
X7E CAH C CR16 0.000 -4.025 3.939 2.429
X7E HAH H H 0.000 -3.612 4.246 3.382
X7E CAI C CR16 0.000 -4.863 4.788 1.734
X7E HAI H H 0.000 -5.104 5.763 2.140
X7E CAT C CR6 0.000 -5.398 4.392 0.517
X7E OAD O OH1 0.000 -6.228 5.224 -0.166
X7E HAD H H 0.000 -7.141 5.059 0.104
X7E CAM C CR16 0.000 -5.083 3.145 -0.003
X7E HAM H H 0.000 -5.499 2.833 -0.953
X7E CAS C CR6 0.000 -4.377 -0.102 1.109
X7E CAQ C CH1 0.000 -5.828 -0.178 1.512
X7E HAQ H H 0.000 -5.951 -0.937 2.297
X7E OAC O OH1 0.000 -6.252 1.093 2.007
X7E HAC H H 0.000 -6.259 1.734 1.284
X7E CAU C CR6 0.000 -6.662 -0.554 0.315
X7E CAN C CR16 0.000 -7.078 -1.861 0.146
X7E HAN H H 0.000 -6.803 -2.615 0.874
X7E CAJ C CR16 0.000 -7.011 0.409 -0.614
X7E HAJ H H 0.000 -6.685 1.433 -0.481
X7E CAL C CR16 0.000 -7.776 0.066 -1.713
X7E HAL H H 0.000 -8.049 0.822 -2.440
X7E CAV C CR6 0.000 -8.194 -1.241 -1.885
X7E FAF F F 0.000 -8.943 -1.577 -2.959
X7E CAW C CR6 0.000 -7.845 -2.207 -0.954
X7E FAG F F 0.000 -8.251 -3.485 -1.119
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
X7E SAE n/a CAR START
X7E CAR SAE NAO .
X7E NAZ CAR CAP .
X7E CAB NAZ HAB1 .
X7E HAB3 CAB . .
X7E HAB2 CAB . .
X7E HAB1 CAB . .
X7E CAP NAZ CAA .
X7E CAA CAP HAA1 .
X7E HAA3 CAA . .
X7E HAA2 CAA . .
X7E HAA1 CAA . .
X7E NAO CAR CAY .
X7E HAO NAO . .
X7E CAY NAO CAS .
X7E HAY CAY . .
X7E CAX CAY CAK .
X7E CAK CAX CAH .
X7E HAK CAK . .
X7E CAH CAK CAI .
X7E HAH CAH . .
X7E CAI CAH CAT .
X7E HAI CAI . .
X7E CAT CAI CAM .
X7E OAD CAT HAD .
X7E HAD OAD . .
X7E CAM CAT HAM .
X7E HAM CAM . .
X7E CAS CAY CAQ .
X7E CAQ CAS CAU .
X7E HAQ CAQ . .
X7E OAC CAQ HAC .
X7E HAC OAC . .
X7E CAU CAQ CAJ .
X7E CAN CAU HAN .
X7E HAN CAN . .
X7E CAJ CAU CAL .
X7E HAJ CAJ . .
X7E CAL CAJ CAV .
X7E HAL CAL . .
X7E CAV CAL CAW .
X7E FAF CAV . .
X7E CAW CAV FAG .
X7E FAG CAW . END
X7E CAN CAW . ADD
X7E CAS CAP . ADD
X7E CAX CAM . 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
X7E CAN CAW single 1.390 0.020
X7E CAN CAU double 1.390 0.020
X7E FAG CAW single 1.345 0.020
X7E CAW CAV double 1.487 0.020
X7E FAF CAV single 1.345 0.020
X7E CAV CAL single 1.390 0.020
X7E CAL CAJ double 1.390 0.020
X7E CAJ CAU single 1.390 0.020
X7E CAU CAQ single 1.480 0.020
X7E OAC CAQ single 1.432 0.020
X7E CAQ CAS single 1.480 0.020
X7E CAS CAP double 1.487 0.020
X7E CAS CAY single 1.480 0.020
X7E CAA CAP single 1.506 0.020
X7E CAP NAZ single 1.410 0.020
X7E CAB NAZ single 1.465 0.020
X7E NAZ CAR single 1.410 0.020
X7E CAR SAE double 1.595 0.020
X7E NAO CAR single 1.337 0.020
X7E CAY NAO single 1.465 0.020
X7E CAX CAY single 1.480 0.020
X7E CAX CAM single 1.390 0.020
X7E CAK CAX double 1.390 0.020
X7E CAM CAT double 1.390 0.020
X7E CAH CAK single 1.390 0.020
X7E CAI CAH double 1.390 0.020
X7E CAT CAI single 1.390 0.020
X7E OAD CAT single 1.362 0.020
X7E HAN CAN single 1.083 0.020
X7E HAL CAL single 1.083 0.020
X7E HAJ CAJ single 1.083 0.020
X7E HAQ CAQ single 1.099 0.020
X7E HAC OAC single 0.967 0.020
X7E HAY CAY single 1.099 0.020
X7E HAA1 CAA single 1.059 0.020
X7E HAA2 CAA single 1.059 0.020
X7E HAA3 CAA single 1.059 0.020
X7E HAB1 CAB single 1.059 0.020
X7E HAB2 CAB single 1.059 0.020
X7E HAB3 CAB single 1.059 0.020
X7E HAO NAO single 1.040 0.020
X7E HAM CAM single 1.083 0.020
X7E HAK CAK single 1.083 0.020
X7E HAH CAH single 1.083 0.020
X7E HAI CAI single 1.083 0.020
X7E HAD OAD single 0.967 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
X7E SAE CAR NAZ 120.000 3.000
X7E SAE CAR NAO 120.000 3.000
X7E NAZ CAR NAO 120.000 3.000
X7E CAR NAZ CAB 120.000 3.000
X7E CAR NAZ CAP 120.000 3.000
X7E CAB NAZ CAP 120.000 3.000
X7E NAZ CAB HAB3 109.470 3.000
X7E NAZ CAB HAB2 109.470 3.000
X7E NAZ CAB HAB1 109.470 3.000
X7E HAB3 CAB HAB2 109.470 3.000
X7E HAB3 CAB HAB1 109.470 3.000
X7E HAB2 CAB HAB1 109.470 3.000
X7E NAZ CAP CAA 120.000 3.000
X7E NAZ CAP CAS 120.000 3.000
X7E CAA CAP CAS 120.000 3.000
X7E CAP CAA HAA3 109.470 3.000
X7E CAP CAA HAA2 109.470 3.000
X7E CAP CAA HAA1 109.470 3.000
X7E HAA3 CAA HAA2 109.470 3.000
X7E HAA3 CAA HAA1 109.470 3.000
X7E HAA2 CAA HAA1 109.470 3.000
X7E CAR NAO HAO 120.000 3.000
X7E CAR NAO CAY 120.000 3.000
X7E HAO NAO CAY 120.000 3.000
X7E NAO CAY HAY 109.500 3.000
X7E NAO CAY CAX 109.500 3.000
X7E NAO CAY CAS 109.500 3.000
X7E HAY CAY CAX 109.470 3.000
X7E HAY CAY CAS 109.470 3.000
X7E CAX CAY CAS 109.500 3.000
X7E CAY CAX CAK 120.000 3.000
X7E CAY CAX CAM 120.000 3.000
X7E CAK CAX CAM 120.000 3.000
X7E CAX CAK HAK 120.000 3.000
X7E CAX CAK CAH 120.000 3.000
X7E HAK CAK CAH 120.000 3.000
X7E CAK CAH HAH 120.000 3.000
X7E CAK CAH CAI 120.000 3.000
X7E HAH CAH CAI 120.000 3.000
X7E CAH CAI HAI 120.000 3.000
X7E CAH CAI CAT 120.000 3.000
X7E HAI CAI CAT 120.000 3.000
X7E CAI CAT OAD 120.000 3.000
X7E CAI CAT CAM 120.000 3.000
X7E OAD CAT CAM 120.000 3.000
X7E CAT OAD HAD 109.470 3.000
X7E CAT CAM HAM 120.000 3.000
X7E CAT CAM CAX 120.000 3.000
X7E HAM CAM CAX 120.000 3.000
X7E CAY CAS CAQ 120.000 3.000
X7E CAY CAS CAP 120.000 3.000
X7E CAQ CAS CAP 120.000 3.000
X7E CAS CAQ HAQ 109.470 3.000
X7E CAS CAQ OAC 109.470 3.000
X7E CAS CAQ CAU 109.500 3.000
X7E HAQ CAQ OAC 109.470 3.000
X7E HAQ CAQ CAU 109.470 3.000
X7E OAC CAQ CAU 109.470 3.000
X7E CAQ OAC HAC 109.470 3.000
X7E CAQ CAU CAN 120.000 3.000
X7E CAQ CAU CAJ 120.000 3.000
X7E CAN CAU CAJ 120.000 3.000
X7E CAU CAN HAN 120.000 3.000
X7E CAU CAN CAW 120.000 3.000
X7E HAN CAN CAW 120.000 3.000
X7E CAU CAJ HAJ 120.000 3.000
X7E CAU CAJ CAL 120.000 3.000
X7E HAJ CAJ CAL 120.000 3.000
X7E CAJ CAL HAL 120.000 3.000
X7E CAJ CAL CAV 120.000 3.000
X7E HAL CAL CAV 120.000 3.000
X7E CAL CAV FAF 120.000 3.000
X7E CAL CAV CAW 120.000 3.000
X7E FAF CAV CAW 120.000 3.000
X7E CAV CAW FAG 120.000 3.000
X7E CAV CAW CAN 120.000 3.000
X7E FAG CAW CAN 120.000 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
X7E CONST_1 SAE CAR NAZ CAP 180.000 0.000 0
X7E var_1 CAR NAZ CAB HAB1 -87.276 20.000 1
X7E CONST_2 CAR NAZ CAP CAA 180.000 0.000 0
X7E var_2 NAZ CAP CAA HAA1 -144.544 20.000 1
X7E CONST_3 SAE CAR NAO CAY 180.000 0.000 0
X7E CONST_4 CAR NAO CAY CAS 0.000 0.000 0
X7E var_3 NAO CAY CAX CAK -66.690 20.000 1
X7E CONST_5 CAY CAX CAM CAT 180.000 0.000 0
X7E CONST_6 CAY CAX CAK CAH 180.000 0.000 0
X7E CONST_7 CAX CAK CAH CAI 0.000 0.000 0
X7E CONST_8 CAK CAH CAI CAT 0.000 0.000 0
X7E CONST_9 CAH CAI CAT CAM 0.000 0.000 0
X7E var_4 CAI CAT OAD HAD -90.060 20.000 1
X7E CONST_10 CAI CAT CAM CAX 0.000 0.000 0
X7E CONST_11 NAO CAY CAS CAQ 180.000 0.000 0
X7E CONST_12 CAY CAS CAP NAZ 0.000 0.000 0
X7E var_5 CAY CAS CAQ CAU 65.398 20.000 1
X7E var_6 CAS CAQ OAC HAC 67.769 20.000 1
X7E var_7 CAS CAQ CAU CAJ -80.268 20.000 1
X7E CONST_13 CAQ CAU CAN CAW 180.000 0.000 0
X7E CONST_14 CAU CAN CAW CAV 0.000 0.000 0
X7E CONST_15 CAQ CAU CAJ CAL 180.000 0.000 0
X7E CONST_16 CAU CAJ CAL CAV 0.000 0.000 0
X7E CONST_17 CAJ CAL CAV CAW 0.000 0.000 0
X7E CONST_18 CAL CAV CAW FAG 180.000 0.000 0
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
X7E chir_01 CAQ CAU OAC CAS positiv
X7E chir_02 CAY CAS NAO CAX 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
X7E plan-1 CAN 0.020
X7E plan-1 CAW 0.020
X7E plan-1 CAU 0.020
X7E plan-1 HAN 0.020
X7E plan-1 CAV 0.020
X7E plan-1 CAL 0.020
X7E plan-1 CAJ 0.020
X7E plan-1 FAG 0.020
X7E plan-1 FAF 0.020
X7E plan-1 HAL 0.020
X7E plan-1 HAJ 0.020
X7E plan-1 CAQ 0.020
X7E plan-2 CAS 0.020
X7E plan-2 CAQ 0.020
X7E plan-2 CAP 0.020
X7E plan-2 CAY 0.020
X7E plan-2 NAZ 0.020
X7E plan-2 CAR 0.020
X7E plan-2 NAO 0.020
X7E plan-2 CAA 0.020
X7E plan-2 CAB 0.020
X7E plan-2 SAE 0.020
X7E plan-2 HAO 0.020
X7E plan-3 CAX 0.020
X7E plan-3 CAY 0.020
X7E plan-3 CAM 0.020
X7E plan-3 CAK 0.020
X7E plan-3 CAH 0.020
X7E plan-3 CAI 0.020
X7E plan-3 CAT 0.020
X7E plan-3 HAM 0.020
X7E plan-3 HAK 0.020
X7E plan-3 HAH 0.020
X7E plan-3 HAI 0.020
X7E plan-3 OAD 0.020
# ------------------------------------------------------
|
