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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
27P 27P '1-[2-(4-benzylphenoxy)ethyl]pyrrolid' non-polymer 44 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_27P
#
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
27P HAQ H H 0.000 0.003 -0.002 0.003
27P CAQ C CR16 0.000 -0.039 1.079 0.048
27P CAP C CR16 0.000 0.726 1.836 -0.818
27P HAP H H 0.000 1.361 1.349 -1.548
27P CAO C CR16 0.000 0.679 3.217 -0.754
27P HAO H H 0.000 1.280 3.811 -1.431
27P CAN C CR16 0.000 -0.134 3.838 0.174
27P HAN H H 0.000 -0.170 4.919 0.225
27P CAM C CR16 0.000 -0.901 3.081 1.038
27P HAM H H 0.000 -1.538 3.568 1.766
27P CAL C CR6 0.000 -0.856 1.700 0.973
27P CAK C CH2 0.000 -1.693 0.873 1.914
27P HAK H H 0.000 -1.828 1.416 2.852
27P HAKA H H 0.000 -1.188 -0.074 2.112
27P CAH C CR6 0.000 -3.038 0.607 1.289
27P CAI C CR16 0.000 -3.225 -0.516 0.505
27P HAI H H 0.000 -2.404 -1.204 0.341
27P CAJ C CR16 0.000 -4.456 -0.763 -0.069
27P HAJ H H 0.000 -4.602 -1.643 -0.683
27P CAG C CR16 0.000 -4.083 1.489 1.495
27P HAG H H 0.000 -3.933 2.371 2.106
27P CAF C CR16 0.000 -5.316 1.248 0.923
27P HAF H H 0.000 -6.134 1.939 1.085
27P CAE C CR6 0.000 -5.507 0.118 0.141
27P OAD O O2 0.000 -6.720 -0.123 -0.423
27P CAC C CH2 0.000 -7.756 0.827 -0.163
27P HAC H H 0.000 -7.450 1.809 -0.530
27P HACA H H 0.000 -7.937 0.883 0.913
27P CAB C CH2 0.000 -9.038 0.391 -0.875
27P HAB H H 0.000 -8.833 0.252 -1.938
27P HABA H H 0.000 -9.802 1.161 -0.751
27P NAA N NT 0.000 -9.515 -0.872 -0.296
27P CAR C CH2 0.000 -10.876 -1.204 -0.791
27P HARA H H 0.000 -10.986 -0.983 -1.855
27P HAR H H 0.000 -11.651 -0.679 -0.229
27P CAT C CH2 0.000 -8.675 -2.013 -0.744
27P HAT H H 0.000 -7.766 -2.107 -0.146
27P HATA H H 0.000 -8.409 -1.931 -1.799
27P CAU C CH2 0.000 -9.564 -3.258 -0.530
27P HAU H H 0.000 -9.370 -3.730 0.435
27P HAUA H H 0.000 -9.427 -3.991 -1.327
27P CAS C CH2 0.000 -11.012 -2.725 -0.562
27P HASA H H 0.000 -11.528 -2.908 0.382
27P HAS H H 0.000 -11.585 -3.167 -1.380
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
27P HAQ n/a CAQ START
27P CAQ HAQ CAL .
27P CAP CAQ CAO .
27P HAP CAP . .
27P CAO CAP CAN .
27P HAO CAO . .
27P CAN CAO CAM .
27P HAN CAN . .
27P CAM CAN HAM .
27P HAM CAM . .
27P CAL CAQ CAK .
27P CAK CAL CAH .
27P HAK CAK . .
27P HAKA CAK . .
27P CAH CAK CAG .
27P CAI CAH CAJ .
27P HAI CAI . .
27P CAJ CAI HAJ .
27P HAJ CAJ . .
27P CAG CAH CAF .
27P HAG CAG . .
27P CAF CAG CAE .
27P HAF CAF . .
27P CAE CAF OAD .
27P OAD CAE CAC .
27P CAC OAD CAB .
27P HAC CAC . .
27P HACA CAC . .
27P CAB CAC NAA .
27P HAB CAB . .
27P HABA CAB . .
27P NAA CAB CAT .
27P CAR NAA HAR .
27P HARA CAR . .
27P HAR CAR . .
27P CAT NAA CAU .
27P HAT CAT . .
27P HATA CAT . .
27P CAU CAT CAS .
27P HAU CAU . .
27P HAUA CAU . .
27P CAS CAU HAS .
27P HASA CAS . .
27P HAS CAS . END
27P CAR CAS . ADD
27P CAE CAJ . ADD
27P CAL 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
27P CAR CAS single 1.524 0.020
27P CAR NAA single 1.469 0.020
27P CAS CAU single 1.524 0.020
27P CAU CAT single 1.524 0.020
27P CAT NAA single 1.469 0.020
27P NAA CAB single 1.469 0.020
27P CAB CAC single 1.524 0.020
27P CAC OAD single 1.426 0.020
27P OAD CAE single 1.370 0.020
27P CAE CAJ double 1.390 0.020
27P CAE CAF single 1.390 0.020
27P CAJ CAI single 1.390 0.020
27P CAI CAH double 1.390 0.020
27P CAF CAG double 1.390 0.020
27P CAG CAH single 1.390 0.020
27P CAH CAK single 1.511 0.020
27P CAK CAL single 1.511 0.020
27P CAL CAM double 1.390 0.020
27P CAL CAQ single 1.390 0.020
27P CAM CAN single 1.390 0.020
27P CAN CAO double 1.390 0.020
27P CAO CAP single 1.390 0.020
27P CAP CAQ double 1.390 0.020
27P HAR CAR single 1.092 0.020
27P HARA CAR single 1.092 0.020
27P HAS CAS single 1.092 0.020
27P HASA CAS single 1.092 0.020
27P HAU CAU single 1.092 0.020
27P HAUA CAU single 1.092 0.020
27P HAT CAT single 1.092 0.020
27P HATA CAT single 1.092 0.020
27P HAB CAB single 1.092 0.020
27P HABA CAB single 1.092 0.020
27P HAC CAC single 1.092 0.020
27P HACA CAC single 1.092 0.020
27P HAJ CAJ single 1.083 0.020
27P HAI CAI single 1.083 0.020
27P HAF CAF single 1.083 0.020
27P HAG CAG single 1.083 0.020
27P HAK CAK single 1.092 0.020
27P HAKA CAK single 1.092 0.020
27P HAM CAM single 1.083 0.020
27P HAN CAN single 1.083 0.020
27P HAO CAO single 1.083 0.020
27P HAP CAP single 1.083 0.020
27P CAQ HAQ single 1.083 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
27P HAQ CAQ CAP 120.000 3.000
27P HAQ CAQ CAL 120.000 3.000
27P CAP CAQ CAL 120.000 3.000
27P CAQ CAP HAP 120.000 3.000
27P CAQ CAP CAO 120.000 3.000
27P HAP CAP CAO 120.000 3.000
27P CAP CAO HAO 120.000 3.000
27P CAP CAO CAN 120.000 3.000
27P HAO CAO CAN 120.000 3.000
27P CAO CAN HAN 120.000 3.000
27P CAO CAN CAM 120.000 3.000
27P HAN CAN CAM 120.000 3.000
27P CAN CAM HAM 120.000 3.000
27P CAN CAM CAL 120.000 3.000
27P HAM CAM CAL 120.000 3.000
27P CAQ CAL CAK 120.000 3.000
27P CAQ CAL CAM 120.000 3.000
27P CAK CAL CAM 120.000 3.000
27P CAL CAK HAK 109.470 3.000
27P CAL CAK HAKA 109.470 3.000
27P CAL CAK CAH 109.470 3.000
27P HAK CAK HAKA 107.900 3.000
27P HAK CAK CAH 109.470 3.000
27P HAKA CAK CAH 109.470 3.000
27P CAK CAH CAI 120.000 3.000
27P CAK CAH CAG 120.000 3.000
27P CAI CAH CAG 120.000 3.000
27P CAH CAI HAI 120.000 3.000
27P CAH CAI CAJ 120.000 3.000
27P HAI CAI CAJ 120.000 3.000
27P CAI CAJ HAJ 120.000 3.000
27P CAI CAJ CAE 120.000 3.000
27P HAJ CAJ CAE 120.000 3.000
27P CAH CAG HAG 120.000 3.000
27P CAH CAG CAF 120.000 3.000
27P HAG CAG CAF 120.000 3.000
27P CAG CAF HAF 120.000 3.000
27P CAG CAF CAE 120.000 3.000
27P HAF CAF CAE 120.000 3.000
27P CAF CAE OAD 120.000 3.000
27P CAF CAE CAJ 120.000 3.000
27P OAD CAE CAJ 120.000 3.000
27P CAE OAD CAC 120.000 3.000
27P OAD CAC HAC 109.470 3.000
27P OAD CAC HACA 109.470 3.000
27P OAD CAC CAB 109.470 3.000
27P HAC CAC HACA 107.900 3.000
27P HAC CAC CAB 109.470 3.000
27P HACA CAC CAB 109.470 3.000
27P CAC CAB HAB 109.470 3.000
27P CAC CAB HABA 109.470 3.000
27P CAC CAB NAA 109.470 3.000
27P HAB CAB HABA 107.900 3.000
27P HAB CAB NAA 109.470 3.000
27P HABA CAB NAA 109.470 3.000
27P CAB NAA CAR 109.470 3.000
27P CAB NAA CAT 109.470 3.000
27P CAR NAA CAT 109.470 3.000
27P NAA CAR HARA 109.470 3.000
27P NAA CAR HAR 109.470 3.000
27P NAA CAR CAS 109.470 3.000
27P HARA CAR HAR 107.900 3.000
27P HARA CAR CAS 109.470 3.000
27P HAR CAR CAS 109.470 3.000
27P NAA CAT HAT 109.470 3.000
27P NAA CAT HATA 109.470 3.000
27P NAA CAT CAU 109.470 3.000
27P HAT CAT HATA 107.900 3.000
27P HAT CAT CAU 109.470 3.000
27P HATA CAT CAU 109.470 3.000
27P CAT CAU HAU 109.470 3.000
27P CAT CAU HAUA 109.470 3.000
27P CAT CAU CAS 111.000 3.000
27P HAU CAU HAUA 107.900 3.000
27P HAU CAU CAS 109.470 3.000
27P HAUA CAU CAS 109.470 3.000
27P CAU CAS HASA 109.470 3.000
27P CAU CAS HAS 109.470 3.000
27P CAU CAS CAR 111.000 3.000
27P HASA CAS HAS 107.900 3.000
27P HASA CAS CAR 109.470 3.000
27P HAS CAS CAR 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
27P CONST_1 HAQ CAQ CAP CAO 180.000 0.000 0
27P CONST_2 CAQ CAP CAO CAN 0.000 0.000 0
27P CONST_3 CAP CAO CAN CAM 0.000 0.000 0
27P CONST_4 CAO CAN CAM CAL 0.000 0.000 0
27P CONST_5 HAQ CAQ CAL CAK 0.000 0.000 0
27P CONST_6 CAQ CAL CAM CAN 0.000 0.000 0
27P var_1 CAQ CAL CAK CAH -90.284 20.000 2
27P var_2 CAL CAK CAH CAG -89.757 20.000 2
27P CONST_7 CAK CAH CAI CAJ 180.000 0.000 0
27P CONST_8 CAH CAI CAJ CAE 0.000 0.000 0
27P CONST_9 CAK CAH CAG CAF 180.000 0.000 0
27P CONST_10 CAH CAG CAF CAE 0.000 0.000 0
27P CONST_11 CAG CAF CAE OAD 180.000 0.000 0
27P CONST_12 CAF CAE CAJ CAI 0.000 0.000 0
27P var_3 CAF CAE OAD CAC -0.288 20.000 1
27P var_4 CAE OAD CAC CAB -179.999 20.000 1
27P var_5 OAD CAC CAB NAA 64.987 20.000 3
27P var_6 CAC CAB NAA CAT -74.579 20.000 1
27P var_7 CAB NAA CAR CAS 150.000 20.000 1
27P var_8 NAA CAR CAS CAU -30.000 20.000 3
27P var_9 CAB NAA CAT CAU -150.000 20.000 1
27P var_10 NAA CAT CAU CAS 30.000 20.000 3
27P var_11 CAT CAU CAS CAR 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
27P chir_01 NAA CAR CAT CAB 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
27P plan-1 CAE 0.020
27P plan-1 OAD 0.020
27P plan-1 CAJ 0.020
27P plan-1 CAF 0.020
27P plan-1 CAI 0.020
27P plan-1 CAG 0.020
27P plan-1 CAH 0.020
27P plan-1 HAJ 0.020
27P plan-1 HAI 0.020
27P plan-1 HAF 0.020
27P plan-1 HAG 0.020
27P plan-1 CAK 0.020
27P plan-2 CAL 0.020
27P plan-2 CAK 0.020
27P plan-2 CAM 0.020
27P plan-2 CAQ 0.020
27P plan-2 CAN 0.020
27P plan-2 CAO 0.020
27P plan-2 CAP 0.020
27P plan-2 HAM 0.020
27P plan-2 HAN 0.020
27P plan-2 HAO 0.020
27P plan-2 HAP 0.020
27P plan-2 HAQ 0.020
# ------------------------------------------------------
|
