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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
AOD AOD '5-bromo-2-{[(1S,3R)-3-carboxycyclohe' non-polymer 34 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AOD
#
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
AOD BRAE BR BR 0.000 0.000 0.000 0.000
AOD CAP C CR6 0.000 -1.876 0.216 0.094
AOD CAF C CR16 0.000 -2.703 -0.895 0.033
AOD HAF H H 0.000 -2.271 -1.883 -0.067
AOD CAH C CR16 0.000 -2.415 1.478 0.223
AOD HAH H H 0.000 -1.765 2.343 0.271
AOD CAR C CR6 0.000 -3.802 1.641 0.292
AOD CAN C C 0.000 -4.385 2.986 0.430
AOD OAC O OC -0.500 -5.617 3.119 0.602
AOD OAA O OC -0.500 -3.648 3.995 0.376
AOD CAQ C CR6 0.000 -4.636 0.513 0.230
AOD CAG C CR16 0.000 -4.074 -0.751 0.100
AOD HAG H H 0.000 -4.712 -1.625 0.050
AOD NAM N NH1 0.000 -6.015 0.659 0.298
AOD HNAM H H 0.000 -6.417 1.568 0.479
AOD CAS C CH1 0.000 -6.886 -0.503 0.107
AOD HAS H H 0.000 -6.439 -1.178 -0.636
AOD CAJ C CH2 0.000 -7.047 -1.243 1.437
AOD HAJA H H 0.000 -7.491 -0.572 2.175
AOD HAJ H H 0.000 -6.068 -1.574 1.789
AOD CAL C CH2 0.000 -8.257 -0.038 -0.388
AOD HAL H H 0.000 -8.141 0.490 -1.336
AOD HALA H H 0.000 -8.701 0.634 0.350
AOD CAT C CH1 0.000 -9.166 -1.252 -0.586
AOD HAT H H 0.000 -8.719 -1.927 -1.329
AOD CAO C C 0.000 -10.517 -0.794 -1.073
AOD OAD O OC -0.500 -10.738 0.425 -1.250
AOD OAB O OC -0.500 -11.417 -1.633 -1.300
AOD CAK C CH2 0.000 -9.327 -1.992 0.744
AOD HAK H H 0.000 -9.977 -2.858 0.601
AOD HAKA H H 0.000 -9.773 -1.322 1.481
AOD CAI C CH2 0.000 -7.956 -2.457 1.237
AOD HAIA H H 0.000 -7.513 -3.128 0.499
AOD HAI H H 0.000 -8.072 -2.986 2.186
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
AOD BRAE n/a CAP START
AOD CAP BRAE CAH .
AOD CAF CAP HAF .
AOD HAF CAF . .
AOD CAH CAP CAR .
AOD HAH CAH . .
AOD CAR CAH CAQ .
AOD CAN CAR OAA .
AOD OAC CAN . .
AOD OAA CAN . .
AOD CAQ CAR NAM .
AOD CAG CAQ HAG .
AOD HAG CAG . .
AOD NAM CAQ CAS .
AOD HNAM NAM . .
AOD CAS NAM CAL .
AOD HAS CAS . .
AOD CAJ CAS HAJ .
AOD HAJA CAJ . .
AOD HAJ CAJ . .
AOD CAL CAS CAT .
AOD HAL CAL . .
AOD HALA CAL . .
AOD CAT CAL CAK .
AOD HAT CAT . .
AOD CAO CAT OAB .
AOD OAD CAO . .
AOD OAB CAO . .
AOD CAK CAT CAI .
AOD HAK CAK . .
AOD HAKA CAK . .
AOD CAI CAK HAI .
AOD HAIA CAI . .
AOD HAI CAI . END
AOD CAF CAG . ADD
AOD CAI CAJ . 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
AOD OAA CAN deloc 1.250 0.020
AOD OAB CAO deloc 1.250 0.020
AOD OAC CAN deloc 1.250 0.020
AOD OAD CAO deloc 1.250 0.020
AOD CAP BRAE single 1.890 0.020
AOD CAF CAG double 1.390 0.020
AOD CAF CAP single 1.390 0.020
AOD HAF CAF single 1.083 0.020
AOD CAG CAQ single 1.390 0.020
AOD HAG CAG single 1.083 0.020
AOD CAH CAP double 1.390 0.020
AOD CAR CAH single 1.390 0.020
AOD HAH CAH single 1.083 0.020
AOD CAI CAJ single 1.524 0.020
AOD CAI CAK single 1.524 0.020
AOD HAI CAI single 1.092 0.020
AOD HAIA CAI single 1.092 0.020
AOD CAJ CAS single 1.524 0.020
AOD HAJ CAJ single 1.092 0.020
AOD HAJA CAJ single 1.092 0.020
AOD CAK CAT single 1.524 0.020
AOD HAK CAK single 1.092 0.020
AOD HAKA CAK single 1.092 0.020
AOD CAL CAS single 1.524 0.020
AOD CAT CAL single 1.524 0.020
AOD HAL CAL single 1.092 0.020
AOD HALA CAL single 1.092 0.020
AOD NAM CAQ single 1.350 0.020
AOD CAS NAM single 1.450 0.020
AOD HNAM NAM single 1.010 0.020
AOD CAN CAR single 1.500 0.020
AOD CAO CAT single 1.500 0.020
AOD CAQ CAR double 1.487 0.020
AOD HAS CAS single 1.099 0.020
AOD HAT CAT 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
AOD BRAE CAP CAF 120.000 3.000
AOD BRAE CAP CAH 120.000 3.000
AOD CAF CAP CAH 120.000 3.000
AOD CAP CAF HAF 120.000 3.000
AOD CAP CAF CAG 120.000 3.000
AOD HAF CAF CAG 120.000 3.000
AOD CAP CAH HAH 120.000 3.000
AOD CAP CAH CAR 120.000 3.000
AOD HAH CAH CAR 120.000 3.000
AOD CAH CAR CAN 120.000 3.000
AOD CAH CAR CAQ 120.000 3.000
AOD CAN CAR CAQ 120.000 3.000
AOD CAR CAN OAC 120.000 3.000
AOD CAR CAN OAA 120.000 3.000
AOD OAC CAN OAA 123.000 3.000
AOD CAR CAQ CAG 120.000 3.000
AOD CAR CAQ NAM 120.000 3.000
AOD CAG CAQ NAM 120.000 3.000
AOD CAQ CAG HAG 120.000 3.000
AOD CAQ CAG CAF 120.000 3.000
AOD HAG CAG CAF 120.000 3.000
AOD CAQ NAM HNAM 120.000 3.000
AOD CAQ NAM CAS 120.000 3.000
AOD HNAM NAM CAS 118.500 3.000
AOD NAM CAS HAS 108.550 3.000
AOD NAM CAS CAJ 110.000 3.000
AOD NAM CAS CAL 110.000 3.000
AOD HAS CAS CAJ 108.340 3.000
AOD HAS CAS CAL 108.340 3.000
AOD CAJ CAS CAL 109.470 3.000
AOD CAS CAJ HAJA 109.470 3.000
AOD CAS CAJ HAJ 109.470 3.000
AOD CAS CAJ CAI 111.000 3.000
AOD HAJA CAJ HAJ 107.900 3.000
AOD HAJA CAJ CAI 109.470 3.000
AOD HAJ CAJ CAI 109.470 3.000
AOD CAS CAL HAL 109.470 3.000
AOD CAS CAL HALA 109.470 3.000
AOD CAS CAL CAT 111.000 3.000
AOD HAL CAL HALA 107.900 3.000
AOD HAL CAL CAT 109.470 3.000
AOD HALA CAL CAT 109.470 3.000
AOD CAL CAT HAT 108.340 3.000
AOD CAL CAT CAO 109.470 3.000
AOD CAL CAT CAK 109.470 3.000
AOD HAT CAT CAO 108.810 3.000
AOD HAT CAT CAK 108.340 3.000
AOD CAO CAT CAK 109.470 3.000
AOD CAT CAO OAD 118.500 3.000
AOD CAT CAO OAB 118.500 3.000
AOD OAD CAO OAB 123.000 3.000
AOD CAT CAK HAK 109.470 3.000
AOD CAT CAK HAKA 109.470 3.000
AOD CAT CAK CAI 111.000 3.000
AOD HAK CAK HAKA 107.900 3.000
AOD HAK CAK CAI 109.470 3.000
AOD HAKA CAK CAI 109.470 3.000
AOD CAK CAI HAIA 109.470 3.000
AOD CAK CAI HAI 109.470 3.000
AOD CAK CAI CAJ 111.000 3.000
AOD HAIA CAI HAI 107.900 3.000
AOD HAIA CAI CAJ 109.470 3.000
AOD HAI CAI CAJ 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
AOD CONST_1 BRAE CAP CAF CAG 180.000 0.000 0
AOD CONST_2 CAP CAF CAG CAQ 0.000 0.000 0
AOD CONST_3 BRAE CAP CAH CAR 180.000 0.000 0
AOD CONST_4 CAP CAH CAR CAQ 0.000 0.000 0
AOD var_1 CAH CAR CAN OAA 5.911 20.000 1
AOD CONST_5 CAH CAR CAQ NAM 180.000 0.000 0
AOD CONST_6 CAR CAQ CAG CAF 0.000 0.000 0
AOD var_2 CAR CAQ NAM CAS 174.273 20.000 1
AOD var_3 CAQ NAM CAS CAL -154.935 20.000 3
AOD var_4 NAM CAS CAJ CAI 180.000 20.000 3
AOD var_5 NAM CAS CAL CAT 180.000 20.000 3
AOD var_6 CAS CAL CAT CAK 60.000 20.000 3
AOD var_7 CAL CAT CAO OAB 179.957 20.000 3
AOD var_8 CAL CAT CAK CAI -60.000 20.000 3
AOD var_9 CAT CAK CAI CAJ 60.000 20.000 3
AOD var_10 CAK CAI CAJ CAS -60.000 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
AOD chir_01 CAS CAJ CAL NAM negativ
AOD chir_02 CAT CAK CAL CAO 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
AOD plan-1 CAF 0.020
AOD plan-1 CAG 0.020
AOD plan-1 CAP 0.020
AOD plan-1 HAF 0.020
AOD plan-1 CAH 0.020
AOD plan-1 CAQ 0.020
AOD plan-1 CAR 0.020
AOD plan-1 HAG 0.020
AOD plan-1 HAH 0.020
AOD plan-1 BRAE 0.020
AOD plan-1 NAM 0.020
AOD plan-1 CAN 0.020
AOD plan-1 HNAM 0.020
AOD plan-2 NAM 0.020
AOD plan-2 CAQ 0.020
AOD plan-2 CAS 0.020
AOD plan-2 HNAM 0.020
AOD plan-3 CAN 0.020
AOD plan-3 OAA 0.020
AOD plan-3 OAC 0.020
AOD plan-3 CAR 0.020
AOD plan-4 CAO 0.020
AOD plan-4 OAB 0.020
AOD plan-4 OAD 0.020
AOD plan-4 CAT 0.020
# ------------------------------------------------------
|
