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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
WI2 WI2 '1-[3-amino-6-(3-methoxyphenyl)pyrazi' non-polymer 43 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WI2
#
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
WI2 OAC O OC -0.500 0.000 0.000 0.000
WI2 CAQ C C 0.000 -0.864 0.385 -0.819
WI2 OAD O OC -0.500 -0.515 0.998 -1.852
WI2 CAW C CH1 0.000 -2.323 0.111 -0.560
WI2 HAW H H 0.000 -2.486 -0.973 -0.491
WI2 CAJ C CH2 0.000 -3.161 0.683 -1.707
WI2 HAJ2 H H 0.000 -2.895 0.181 -2.639
WI2 HAJ1 H H 0.000 -2.968 1.753 -1.803
WI2 CAK C CH2 0.000 -2.744 0.778 0.752
WI2 HAK1 H H 0.000 -2.544 1.850 0.699
WI2 HAK2 H H 0.000 -2.179 0.344 1.580
WI2 CAM C CH2 0.000 -4.239 0.547 0.978
WI2 HAM1 H H 0.000 -4.545 1.033 1.907
WI2 HAM2 H H 0.000 -4.435 -0.525 1.048
WI2 NAX N NT 0.000 -4.998 1.113 -0.144
WI2 CAL C CH2 0.000 -4.645 0.456 -1.409
WI2 HAL2 H H 0.000 -5.249 0.876 -2.217
WI2 HAL1 H H 0.000 -4.842 -0.615 -1.329
WI2 CAV C CR6 0.000 -6.368 1.037 0.092
WI2 CAR C CR6 0.000 -7.131 2.212 0.184
WI2 NAB N NH2 0.000 -6.520 3.453 0.040
WI2 HAB2 H H 0.000 -7.046 4.310 0.185
WI2 HAB1 H H 0.000 -5.537 3.520 -0.213
WI2 NAN N NRD6 0.000 -8.435 2.137 0.408
WI2 CAH C CR16 0.000 -9.017 0.958 0.544
WI2 HAH H H 0.000 -10.084 0.900 0.723
WI2 CAU C CR6 0.000 -8.264 -0.208 0.459
WI2 NAO N NRD6 0.000 -6.953 -0.140 0.234
WI2 CAT C CR6 0.000 -8.921 -1.528 0.619
WI2 CAG C CR16 0.000 -8.155 -2.693 0.632
WI2 HAG H H 0.000 -7.079 -2.635 0.526
WI2 CAE C CR16 0.000 -8.769 -3.920 0.781
WI2 HAE H H 0.000 -8.173 -4.825 0.791
WI2 CAF C CR16 0.000 -10.142 -3.998 0.917
WI2 HAF H H 0.000 -10.618 -4.963 1.038
WI2 CAS C CR6 0.000 -10.913 -2.844 0.899
WI2 CAI C CR16 0.000 -10.305 -1.608 0.751
WI2 HAI H H 0.000 -10.905 -0.707 0.737
WI2 OAP O O2 0.000 -12.263 -2.926 1.029
WI2 CAA C CH3 0.000 -12.822 -4.232 1.178
WI2 HAA3 H H 0.000 -13.875 -4.159 1.269
WI2 HAA2 H H 0.000 -12.582 -4.819 0.329
WI2 HAA1 H H 0.000 -12.425 -4.690 2.047
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
WI2 OAC n/a CAQ START
WI2 CAQ OAC CAW .
WI2 OAD CAQ . .
WI2 CAW CAQ CAK .
WI2 HAW CAW . .
WI2 CAJ CAW HAJ1 .
WI2 HAJ2 CAJ . .
WI2 HAJ1 CAJ . .
WI2 CAK CAW CAM .
WI2 HAK1 CAK . .
WI2 HAK2 CAK . .
WI2 CAM CAK NAX .
WI2 HAM1 CAM . .
WI2 HAM2 CAM . .
WI2 NAX CAM CAV .
WI2 CAL NAX HAL1 .
WI2 HAL2 CAL . .
WI2 HAL1 CAL . .
WI2 CAV NAX CAR .
WI2 CAR CAV NAN .
WI2 NAB CAR HAB1 .
WI2 HAB2 NAB . .
WI2 HAB1 NAB . .
WI2 NAN CAR CAH .
WI2 CAH NAN CAU .
WI2 HAH CAH . .
WI2 CAU CAH CAT .
WI2 NAO CAU . .
WI2 CAT CAU CAG .
WI2 CAG CAT CAE .
WI2 HAG CAG . .
WI2 CAE CAG CAF .
WI2 HAE CAE . .
WI2 CAF CAE CAS .
WI2 HAF CAF . .
WI2 CAS CAF OAP .
WI2 CAI CAS HAI .
WI2 HAI CAI . .
WI2 OAP CAS CAA .
WI2 CAA OAP HAA1 .
WI2 HAA3 CAA . .
WI2 HAA2 CAA . .
WI2 HAA1 CAA . END
WI2 CAL CAJ . ADD
WI2 CAV NAO . ADD
WI2 CAT CAI . 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
WI2 CAL CAJ single 1.524 0.020
WI2 CAL NAX single 1.469 0.020
WI2 CAJ CAW single 1.524 0.020
WI2 CAW CAQ single 1.500 0.020
WI2 CAK CAW single 1.524 0.020
WI2 OAD CAQ deloc 1.250 0.020
WI2 CAQ OAC deloc 1.250 0.020
WI2 CAM CAK single 1.524 0.020
WI2 NAX CAM single 1.469 0.020
WI2 CAV NAX single 1.405 0.020
WI2 CAV NAO double 1.350 0.020
WI2 CAR CAV single 1.487 0.020
WI2 NAO CAU single 1.350 0.020
WI2 NAB CAR single 1.355 0.020
WI2 NAN CAR double 1.350 0.020
WI2 CAH NAN single 1.337 0.020
WI2 CAU CAH double 1.390 0.020
WI2 CAT CAU single 1.487 0.020
WI2 CAT CAI single 1.390 0.020
WI2 CAG CAT double 1.390 0.020
WI2 CAI CAS double 1.390 0.020
WI2 CAE CAG single 1.390 0.020
WI2 CAF CAE double 1.390 0.020
WI2 CAS CAF single 1.390 0.020
WI2 OAP CAS single 1.370 0.020
WI2 CAA OAP single 1.426 0.020
WI2 HAL1 CAL single 1.092 0.020
WI2 HAL2 CAL single 1.092 0.020
WI2 HAJ1 CAJ single 1.092 0.020
WI2 HAJ2 CAJ single 1.092 0.020
WI2 HAW CAW single 1.099 0.020
WI2 HAK1 CAK single 1.092 0.020
WI2 HAK2 CAK single 1.092 0.020
WI2 HAM1 CAM single 1.092 0.020
WI2 HAM2 CAM single 1.092 0.020
WI2 HAB1 NAB single 1.010 0.020
WI2 HAB2 NAB single 1.010 0.020
WI2 HAH CAH single 1.083 0.020
WI2 HAI CAI single 1.083 0.020
WI2 HAG CAG single 1.083 0.020
WI2 HAE CAE single 1.083 0.020
WI2 HAF CAF single 1.083 0.020
WI2 HAA1 CAA single 1.059 0.020
WI2 HAA2 CAA single 1.059 0.020
WI2 HAA3 CAA single 1.059 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
WI2 OAC CAQ OAD 123.000 3.000
WI2 OAC CAQ CAW 118.500 3.000
WI2 OAD CAQ CAW 118.500 3.000
WI2 CAQ CAW HAW 108.810 3.000
WI2 CAQ CAW CAJ 109.470 3.000
WI2 CAQ CAW CAK 109.470 3.000
WI2 HAW CAW CAJ 108.340 3.000
WI2 HAW CAW CAK 108.340 3.000
WI2 CAJ CAW CAK 109.470 3.000
WI2 CAW CAJ HAJ2 109.470 3.000
WI2 CAW CAJ HAJ1 109.470 3.000
WI2 CAW CAJ CAL 111.000 3.000
WI2 HAJ2 CAJ HAJ1 107.900 3.000
WI2 HAJ2 CAJ CAL 109.470 3.000
WI2 HAJ1 CAJ CAL 109.470 3.000
WI2 CAW CAK HAK1 109.470 3.000
WI2 CAW CAK HAK2 109.470 3.000
WI2 CAW CAK CAM 111.000 3.000
WI2 HAK1 CAK HAK2 107.900 3.000
WI2 HAK1 CAK CAM 109.470 3.000
WI2 HAK2 CAK CAM 109.470 3.000
WI2 CAK CAM HAM1 109.470 3.000
WI2 CAK CAM HAM2 109.470 3.000
WI2 CAK CAM NAX 109.470 3.000
WI2 HAM1 CAM HAM2 107.900 3.000
WI2 HAM1 CAM NAX 109.470 3.000
WI2 HAM2 CAM NAX 109.470 3.000
WI2 CAM NAX CAL 109.470 3.000
WI2 CAM NAX CAV 109.500 3.000
WI2 CAL NAX CAV 109.500 3.000
WI2 NAX CAL HAL2 109.470 3.000
WI2 NAX CAL HAL1 109.470 3.000
WI2 NAX CAL CAJ 109.470 3.000
WI2 HAL2 CAL HAL1 107.900 3.000
WI2 HAL2 CAL CAJ 109.470 3.000
WI2 HAL1 CAL CAJ 109.470 3.000
WI2 NAX CAV CAR 120.000 3.000
WI2 NAX CAV NAO 120.000 3.000
WI2 CAR CAV NAO 120.000 3.000
WI2 CAV CAR NAB 120.000 3.000
WI2 CAV CAR NAN 120.000 3.000
WI2 NAB CAR NAN 120.000 3.000
WI2 CAR NAB HAB2 120.000 3.000
WI2 CAR NAB HAB1 120.000 3.000
WI2 HAB2 NAB HAB1 120.000 3.000
WI2 CAR NAN CAH 120.000 3.000
WI2 NAN CAH HAH 120.000 3.000
WI2 NAN CAH CAU 120.000 3.000
WI2 HAH CAH CAU 120.000 3.000
WI2 CAH CAU NAO 120.000 3.000
WI2 CAH CAU CAT 120.000 3.000
WI2 NAO CAU CAT 120.000 3.000
WI2 CAU NAO CAV 120.000 3.000
WI2 CAU CAT CAG 120.000 3.000
WI2 CAU CAT CAI 120.000 3.000
WI2 CAG CAT CAI 120.000 3.000
WI2 CAT CAG HAG 120.000 3.000
WI2 CAT CAG CAE 120.000 3.000
WI2 HAG CAG CAE 120.000 3.000
WI2 CAG CAE HAE 120.000 3.000
WI2 CAG CAE CAF 120.000 3.000
WI2 HAE CAE CAF 120.000 3.000
WI2 CAE CAF HAF 120.000 3.000
WI2 CAE CAF CAS 120.000 3.000
WI2 HAF CAF CAS 120.000 3.000
WI2 CAF CAS CAI 120.000 3.000
WI2 CAF CAS OAP 120.000 3.000
WI2 CAI CAS OAP 120.000 3.000
WI2 CAS CAI HAI 120.000 3.000
WI2 CAS CAI CAT 120.000 3.000
WI2 HAI CAI CAT 120.000 3.000
WI2 CAS OAP CAA 120.000 3.000
WI2 OAP CAA HAA3 109.470 3.000
WI2 OAP CAA HAA2 109.470 3.000
WI2 OAP CAA HAA1 109.470 3.000
WI2 HAA3 CAA HAA2 109.470 3.000
WI2 HAA3 CAA HAA1 109.470 3.000
WI2 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
WI2 var_1 OAC CAQ CAW CAK 60.282 20.000 3
WI2 var_2 CAQ CAW CAJ CAL 180.000 20.000 3
WI2 var_3 CAQ CAW CAK CAM 180.000 20.000 3
WI2 var_4 CAW CAK CAM NAX -60.000 20.000 3
WI2 var_5 CAK CAM NAX CAV 180.000 20.000 1
WI2 var_6 CAM NAX CAL CAJ -60.000 20.000 1
WI2 var_7 NAX CAL CAJ CAW 60.000 20.000 3
WI2 var_8 CAM NAX CAV CAR 117.568 20.000 1
WI2 CONST_1 NAX CAV NAO CAU 180.000 0.000 0
WI2 CONST_2 NAX CAV CAR NAN 180.000 0.000 0
WI2 CONST_3 CAV CAR NAB HAB1 5.415 0.000 0
WI2 CONST_4 CAV CAR NAN CAH 0.000 0.000 0
WI2 CONST_5 CAR NAN CAH CAU 0.000 0.000 0
WI2 CONST_6 NAN CAH CAU CAT 180.000 0.000 0
WI2 CONST_7 CAH CAU NAO CAV 0.000 0.000 0
WI2 CONST_8 CAH CAU CAT CAG 180.000 0.000 0
WI2 CONST_9 CAU CAT CAI CAS 180.000 0.000 0
WI2 CONST_10 CAU CAT CAG CAE 180.000 0.000 0
WI2 CONST_11 CAT CAG CAE CAF 0.000 0.000 0
WI2 CONST_12 CAG CAE CAF CAS 0.000 0.000 0
WI2 CONST_13 CAE CAF CAS OAP 180.000 0.000 0
WI2 CONST_14 CAF CAS CAI CAT 0.000 0.000 0
WI2 var_9 CAF CAS OAP CAA -0.108 20.000 1
WI2 var_10 CAS OAP CAA HAA1 60.025 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
WI2 chir_01 CAW CAJ CAQ CAK negativ
WI2 chir_02 NAX CAL CAM CAV 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
WI2 plan-1 CAQ 0.020
WI2 plan-1 CAW 0.020
WI2 plan-1 OAD 0.020
WI2 plan-1 OAC 0.020
WI2 plan-2 CAV 0.020
WI2 plan-2 NAX 0.020
WI2 plan-2 NAO 0.020
WI2 plan-2 CAR 0.020
WI2 plan-2 NAN 0.020
WI2 plan-2 CAH 0.020
WI2 plan-2 CAU 0.020
WI2 plan-2 NAB 0.020
WI2 plan-2 HAH 0.020
WI2 plan-2 CAT 0.020
WI2 plan-2 HAB2 0.020
WI2 plan-2 HAB1 0.020
WI2 plan-3 NAB 0.020
WI2 plan-3 CAR 0.020
WI2 plan-3 HAB1 0.020
WI2 plan-3 HAB2 0.020
WI2 plan-4 CAT 0.020
WI2 plan-4 CAU 0.020
WI2 plan-4 CAI 0.020
WI2 plan-4 CAG 0.020
WI2 plan-4 CAE 0.020
WI2 plan-4 CAF 0.020
WI2 plan-4 CAS 0.020
WI2 plan-4 HAI 0.020
WI2 plan-4 HAG 0.020
WI2 plan-4 HAE 0.020
WI2 plan-4 HAF 0.020
WI2 plan-4 OAP 0.020
# ------------------------------------------------------
|
