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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
ZZV ZZV 'N-[7-(4-fluorobenzyl)-9-hydroxy-8-ox' non-polymer 47 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZZV
#
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
ZZV FAG F F 0.000 0.000 0.000 0.000
ZZV CAS C CR6 0.000 -1.189 0.204 0.608
ZZV CAJ C CR16 0.000 -1.695 1.487 0.726
ZZV HAJ H H 0.000 -1.137 2.328 0.332
ZZV CAK C CR16 0.000 -1.902 -0.870 1.112
ZZV HAK H H 0.000 -1.507 -1.874 1.020
ZZV CAM C CR16 0.000 -3.119 -0.661 1.734
ZZV HAM H H 0.000 -3.678 -1.501 2.129
ZZV CAT C CR6 0.000 -3.623 0.621 1.852
ZZV CAL C CR16 0.000 -2.911 1.694 1.348
ZZV HAL H H 0.000 -3.307 2.698 1.442
ZZV CAO C CH2 0.000 -4.950 0.849 2.530
ZZV HAO H H 0.000 -4.952 1.833 3.003
ZZV HAOA H H 0.000 -5.106 0.080 3.290
ZZV NBB N NR5 0.000 -6.024 0.781 1.536
ZZV CAP C CH2 0.000 -6.752 -0.432 1.151
ZZV H18 H H 0.000 -7.277 -0.863 2.007
ZZV HAP H H 0.000 -6.075 -1.178 0.728
ZZV CAR C CR5 0.000 -6.501 1.820 0.831
ZZV OAC O O 0.000 -6.100 2.964 0.924
ZZV CAW C CR56 0.000 -7.578 1.377 -0.071
ZZV CAV C CR56 0.000 -7.754 -0.009 0.105
ZZV CAX C CR6 0.000 -8.691 -0.694 -0.606
ZZV NBA N N 0.000 -8.847 -2.068 -0.413
ZZV SBC S ST 0.000 -7.974 -3.136 -1.329
ZZV OAD O OS 0.000 -7.883 -4.300 -0.518
ZZV OAE O OS 0.000 -6.810 -2.410 -1.701
ZZV CAB C CH3 0.000 -9.019 -3.451 -2.778
ZZV HABB H H 0.000 -9.213 -2.547 -3.318
ZZV HABA H H 0.000 -8.550 -4.139 -3.451
ZZV HAB H H 0.000 -9.962 -3.868 -2.491
ZZV CAA C CH3 0.000 -9.784 -2.564 0.598
ZZV HAAB H H 0.000 -9.439 -3.492 0.977
ZZV HAAA H H 0.000 -9.854 -1.865 1.391
ZZV HAA H H 0.000 -10.740 -2.698 0.161
ZZV CAY C CR66 0.000 -9.506 -0.013 -1.538
ZZV CAN C CR16 0.000 -10.481 -0.696 -2.286
ZZV HAN H H 0.000 -10.630 -1.762 -2.163
ZZV CAH C CR16 0.000 -11.235 0.021 -3.171
ZZV HAH H H 0.000 -11.994 -0.474 -3.763
ZZV CAZ C CR66 0.000 -9.344 1.380 -1.730
ZZV NAQ N NRD6 0.000 -10.115 2.024 -2.612
ZZV CAI C CR16 0.000 -11.025 1.391 -3.312
ZZV HAI H H 0.000 -11.630 1.947 -4.017
ZZV CAU C CR6 0.000 -8.368 2.072 -0.984
ZZV OAF O OH1 0.000 -8.198 3.407 -1.154
ZZV HOAF H H 0.000 -7.544 3.563 -1.848
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
ZZV FAG n/a CAS START
ZZV CAS FAG CAK .
ZZV CAJ CAS HAJ .
ZZV HAJ CAJ . .
ZZV CAK CAS CAM .
ZZV HAK CAK . .
ZZV CAM CAK CAT .
ZZV HAM CAM . .
ZZV CAT CAM CAO .
ZZV CAL CAT HAL .
ZZV HAL CAL . .
ZZV CAO CAT NBB .
ZZV HAO CAO . .
ZZV HAOA CAO . .
ZZV NBB CAO CAR .
ZZV CAP NBB HAP .
ZZV H18 CAP . .
ZZV HAP CAP . .
ZZV CAR NBB CAW .
ZZV OAC CAR . .
ZZV CAW CAR CAV .
ZZV CAV CAW CAX .
ZZV CAX CAV CAY .
ZZV NBA CAX CAA .
ZZV SBC NBA CAB .
ZZV OAD SBC . .
ZZV OAE SBC . .
ZZV CAB SBC HAB .
ZZV HABB CAB . .
ZZV HABA CAB . .
ZZV HAB CAB . .
ZZV CAA NBA HAA .
ZZV HAAB CAA . .
ZZV HAAA CAA . .
ZZV HAA CAA . .
ZZV CAY CAX CAZ .
ZZV CAN CAY CAH .
ZZV HAN CAN . .
ZZV CAH CAN HAH .
ZZV HAH CAH . .
ZZV CAZ CAY CAU .
ZZV NAQ CAZ CAI .
ZZV CAI NAQ HAI .
ZZV HAI CAI . .
ZZV CAU CAZ OAF .
ZZV OAF CAU HOAF .
ZZV HOAF OAF . END
ZZV CAH CAI . ADD
ZZV CAJ CAL . ADD
ZZV CAP CAV . ADD
ZZV CAU CAW . 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
ZZV CAA NBA single 1.455 0.020
ZZV HAA CAA single 1.059 0.020
ZZV HAAA CAA single 1.059 0.020
ZZV HAAB CAA single 1.059 0.020
ZZV CAB SBC single 1.662 0.020
ZZV HAB CAB single 1.059 0.020
ZZV HABA CAB single 1.059 0.020
ZZV HABB CAB single 1.059 0.020
ZZV OAC CAR double 1.285 0.020
ZZV OAD SBC double 1.436 0.020
ZZV OAE SBC double 1.436 0.020
ZZV OAF CAU single 1.362 0.020
ZZV HOAF OAF single 0.967 0.020
ZZV CAS FAG single 1.345 0.020
ZZV CAH CAI double 1.390 0.020
ZZV CAH CAN single 1.390 0.020
ZZV HAH CAH single 1.083 0.020
ZZV CAI NAQ single 1.337 0.020
ZZV HAI CAI single 1.083 0.020
ZZV CAJ CAL double 1.390 0.020
ZZV CAJ CAS single 1.390 0.020
ZZV HAJ CAJ single 1.083 0.020
ZZV CAM CAK single 1.390 0.020
ZZV CAK CAS double 1.390 0.020
ZZV HAK CAK single 1.083 0.020
ZZV CAL CAT single 1.390 0.020
ZZV HAL CAL single 1.083 0.020
ZZV CAT CAM double 1.390 0.020
ZZV HAM CAM single 1.083 0.020
ZZV CAN CAY double 1.390 0.020
ZZV HAN CAN single 1.083 0.020
ZZV CAO CAT single 1.511 0.020
ZZV NBB CAO single 1.462 0.020
ZZV HAO CAO single 1.092 0.020
ZZV HAOA CAO single 1.092 0.020
ZZV CAP CAV single 1.457 0.020
ZZV CAP NBB single 1.462 0.020
ZZV HAP CAP single 1.092 0.020
ZZV NAQ CAZ double 1.350 0.020
ZZV CAW CAR single 1.490 0.020
ZZV CAR NBB single 1.337 0.020
ZZV CAU CAW double 1.490 0.020
ZZV CAU CAZ single 1.490 0.020
ZZV CAV CAW single 1.490 0.020
ZZV CAX CAV double 1.490 0.020
ZZV CAY CAX single 1.490 0.020
ZZV NBA CAX single 1.400 0.020
ZZV CAZ CAY single 1.490 0.020
ZZV SBC NBA single 1.520 0.020
ZZV H18 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
ZZV FAG CAS CAJ 120.000 3.000
ZZV FAG CAS CAK 120.000 3.000
ZZV CAJ CAS CAK 120.000 3.000
ZZV CAS CAJ HAJ 120.000 3.000
ZZV CAS CAJ CAL 120.000 3.000
ZZV HAJ CAJ CAL 120.000 3.000
ZZV CAS CAK HAK 120.000 3.000
ZZV CAS CAK CAM 120.000 3.000
ZZV HAK CAK CAM 120.000 3.000
ZZV CAK CAM HAM 120.000 3.000
ZZV CAK CAM CAT 120.000 3.000
ZZV HAM CAM CAT 120.000 3.000
ZZV CAM CAT CAL 120.000 3.000
ZZV CAM CAT CAO 120.000 3.000
ZZV CAL CAT CAO 120.000 3.000
ZZV CAT CAL HAL 120.000 3.000
ZZV CAT CAL CAJ 120.000 3.000
ZZV HAL CAL CAJ 120.000 3.000
ZZV CAT CAO HAO 109.470 3.000
ZZV CAT CAO HAOA 109.470 3.000
ZZV CAT CAO NBB 109.500 3.000
ZZV HAO CAO HAOA 107.900 3.000
ZZV HAO CAO NBB 109.500 3.000
ZZV HAOA CAO NBB 109.500 3.000
ZZV CAO NBB CAP 108.000 3.000
ZZV CAO NBB CAR 126.000 3.000
ZZV CAP NBB CAR 126.000 3.000
ZZV NBB CAP H18 109.500 3.000
ZZV NBB CAP HAP 109.500 3.000
ZZV NBB CAP CAV 109.500 3.000
ZZV H18 CAP HAP 107.900 3.000
ZZV H18 CAP CAV 109.500 3.000
ZZV HAP CAP CAV 109.500 3.000
ZZV NBB CAR OAC 108.000 3.000
ZZV NBB CAR CAW 108.000 3.000
ZZV OAC CAR CAW 108.000 3.000
ZZV CAR CAW CAV 108.000 3.000
ZZV CAR CAW CAU 132.000 3.000
ZZV CAV CAW CAU 120.000 3.000
ZZV CAW CAV CAX 120.000 3.000
ZZV CAW CAV CAP 120.000 3.000
ZZV CAX CAV CAP 120.000 3.000
ZZV CAV CAX NBA 120.000 3.000
ZZV CAV CAX CAY 120.000 3.000
ZZV NBA CAX CAY 120.000 3.000
ZZV CAX NBA SBC 120.000 3.000
ZZV CAX NBA CAA 120.000 3.000
ZZV SBC NBA CAA 120.000 3.000
ZZV NBA SBC OAD 109.500 3.000
ZZV NBA SBC OAE 109.500 3.000
ZZV NBA SBC CAB 109.500 3.000
ZZV OAD SBC OAE 109.500 3.000
ZZV OAD SBC CAB 109.500 3.000
ZZV OAE SBC CAB 109.500 3.000
ZZV SBC CAB HABB 109.500 3.000
ZZV SBC CAB HABA 109.500 3.000
ZZV SBC CAB HAB 109.500 3.000
ZZV HABB CAB HABA 109.470 3.000
ZZV HABB CAB HAB 109.470 3.000
ZZV HABA CAB HAB 109.470 3.000
ZZV NBA CAA HAAB 109.470 3.000
ZZV NBA CAA HAAA 109.470 3.000
ZZV NBA CAA HAA 109.470 3.000
ZZV HAAB CAA HAAA 109.470 3.000
ZZV HAAB CAA HAA 109.470 3.000
ZZV HAAA CAA HAA 109.470 3.000
ZZV CAX CAY CAN 120.000 3.000
ZZV CAX CAY CAZ 120.000 3.000
ZZV CAN CAY CAZ 120.000 3.000
ZZV CAY CAN HAN 120.000 3.000
ZZV CAY CAN CAH 120.000 3.000
ZZV HAN CAN CAH 120.000 3.000
ZZV CAN CAH HAH 120.000 3.000
ZZV CAN CAH CAI 120.000 3.000
ZZV HAH CAH CAI 120.000 3.000
ZZV CAY CAZ NAQ 120.000 3.000
ZZV CAY CAZ CAU 120.000 3.000
ZZV NAQ CAZ CAU 120.000 3.000
ZZV CAZ NAQ CAI 120.000 3.000
ZZV NAQ CAI HAI 120.000 3.000
ZZV NAQ CAI CAH 120.000 3.000
ZZV HAI CAI CAH 120.000 3.000
ZZV CAZ CAU OAF 120.000 3.000
ZZV CAZ CAU CAW 120.000 3.000
ZZV OAF CAU CAW 120.000 3.000
ZZV CAU OAF HOAF 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
ZZV CONST_1 FAG CAS CAJ CAL 180.000 0.000 0
ZZV CONST_2 CAS CAJ CAL CAT 0.000 0.000 0
ZZV CONST_3 FAG CAS CAK CAM 180.000 0.000 0
ZZV CONST_4 CAS CAK CAM CAT 0.000 0.000 0
ZZV CONST_5 CAK CAM CAT CAO 180.000 0.000 0
ZZV CONST_6 CAM CAT CAL CAJ 0.000 0.000 0
ZZV var_1 CAM CAT CAO NBB -90.013 20.000 2
ZZV var_2 CAT CAO NBB CAR -89.964 20.000 1
ZZV CONST_7 CAO NBB CAP CAV 180.000 0.000 0
ZZV CONST_8 NBB CAP CAV CAW 0.000 0.000 0
ZZV CONST_9 CAO NBB CAR CAW 180.000 0.000 0
ZZV CONST_10 NBB CAR CAW CAV 0.000 0.000 0
ZZV CONST_11 CAR CAW CAV CAX 180.000 0.000 0
ZZV CONST_12 CAW CAV CAX CAY 0.000 0.000 0
ZZV var_3 CAV CAX NBA CAA 90.065 20.000 1
ZZV var_4 CAX NBA SBC CAB -89.988 20.000 1
ZZV var_5 NBA SBC CAB HAB -59.978 20.000 1
ZZV var_6 CAX NBA CAA HAA 89.972 20.000 1
ZZV CONST_13 CAV CAX CAY CAZ 0.000 0.000 0
ZZV CONST_14 CAX CAY CAN CAH 180.000 0.000 0
ZZV CONST_15 CAY CAN CAH CAI 0.000 0.000 0
ZZV CONST_16 CAN CAH CAI NAQ 0.000 0.000 0
ZZV CONST_17 CAX CAY CAZ CAU 0.000 0.000 0
ZZV CONST_18 CAY CAZ NAQ CAI 0.000 0.000 0
ZZV CONST_19 CAZ NAQ CAI CAH 0.000 0.000 0
ZZV CONST_20 CAY CAZ CAU OAF 180.000 0.000 0
ZZV CONST_21 CAZ CAU CAW CAR 180.000 0.000 0
ZZV var_7 CAZ CAU OAF HOAF -90.069 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
ZZV chir_01 SBC CAB OAD OAE negativ
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
ZZV plan-1 CAH 0.020
ZZV plan-1 CAI 0.020
ZZV plan-1 CAN 0.020
ZZV plan-1 HAH 0.020
ZZV plan-1 NAQ 0.020
ZZV plan-1 HAI 0.020
ZZV plan-1 CAY 0.020
ZZV plan-1 HAN 0.020
ZZV plan-1 CAZ 0.020
ZZV plan-1 CAU 0.020
ZZV plan-1 OAF 0.020
ZZV plan-1 CAW 0.020
ZZV plan-1 CAV 0.020
ZZV plan-1 CAX 0.020
ZZV plan-1 CAP 0.020
ZZV plan-1 CAR 0.020
ZZV plan-1 NBA 0.020
ZZV plan-1 NBB 0.020
ZZV plan-1 OAC 0.020
ZZV plan-1 CAO 0.020
ZZV plan-2 CAJ 0.020
ZZV plan-2 CAL 0.020
ZZV plan-2 CAS 0.020
ZZV plan-2 HAJ 0.020
ZZV plan-2 CAK 0.020
ZZV plan-2 CAM 0.020
ZZV plan-2 CAT 0.020
ZZV plan-2 HAK 0.020
ZZV plan-2 HAL 0.020
ZZV plan-2 HAM 0.020
ZZV plan-2 FAG 0.020
ZZV plan-2 CAO 0.020
ZZV plan-3 NBA 0.020
ZZV plan-3 CAA 0.020
ZZV plan-3 CAX 0.020
ZZV plan-3 SBC 0.020
# ------------------------------------------------------
|
