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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
P47 P47 '(2Z)-5-(4-chlorophenyl)-3-phenylpent' non-polymer 34 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P47
#
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
P47 CLAC CL CL 0.000 0.000 0.000 0.000
P47 CAR C CR6 0.000 -1.722 0.084 0.200
P47 CAH C CR16 0.000 -2.338 1.310 0.386
P47 HAH H H 0.000 -1.745 2.216 0.407
P47 CAL C CR16 0.000 -3.709 1.376 0.545
P47 HAL H H 0.000 -4.191 2.335 0.691
P47 CAI C CR16 0.000 -2.479 -1.073 0.179
P47 HAI H H 0.000 -1.997 -2.032 0.038
P47 CAM C CR16 0.000 -3.851 -1.005 0.337
P47 HAM H H 0.000 -4.443 -1.911 0.320
P47 CAS C CR6 0.000 -4.465 0.219 0.519
P47 CAO C CH2 0.000 -5.960 0.294 0.693
P47 HAO H H 0.000 -6.211 1.149 1.325
P47 HAOA H H 0.000 -6.317 -0.624 1.166
P47 CAN C CH2 0.000 -6.626 0.456 -0.675
P47 HAN H H 0.000 -6.373 -0.399 -1.305
P47 HANA H H 0.000 -6.268 1.373 -1.147
P47 CAQ C C 0.000 -8.121 0.529 -0.500
P47 CAD C C1 0.000 -8.733 1.729 -0.419
P47 HAD H H 0.000 -8.153 2.635 -0.479
P47 CAP C C 0.000 -10.184 1.800 -0.250
P47 OAB O OC -0.500 -10.857 0.748 -0.180
P47 OAA O OC -0.500 -10.751 2.913 -0.174
P47 CAT C CR6 0.000 -8.914 -0.708 -0.418
P47 CAJ C CR16 0.000 -8.736 -1.588 0.655
P47 HAJ H H 0.000 -8.011 -1.363 1.426
P47 CAF C CR16 0.000 -9.487 -2.742 0.726
P47 HAF H H 0.000 -9.356 -3.419 1.561
P47 CAE C CR16 0.000 -10.407 -3.037 -0.264
P47 HAE H H 0.000 -10.991 -3.947 -0.204
P47 CAG C CR16 0.000 -10.585 -2.174 -1.332
P47 HAG H H 0.000 -11.306 -2.412 -2.104
P47 CAK C CR16 0.000 -9.846 -1.013 -1.416
P47 HAK H H 0.000 -9.986 -0.339 -2.251
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
P47 CLAC n/a CAR START
P47 CAR CLAC CAI .
P47 CAH CAR CAL .
P47 HAH CAH . .
P47 CAL CAH HAL .
P47 HAL CAL . .
P47 CAI CAR CAM .
P47 HAI CAI . .
P47 CAM CAI CAS .
P47 HAM CAM . .
P47 CAS CAM CAO .
P47 CAO CAS CAN .
P47 HAO CAO . .
P47 HAOA CAO . .
P47 CAN CAO CAQ .
P47 HAN CAN . .
P47 HANA CAN . .
P47 CAQ CAN CAT .
P47 CAD CAQ CAP .
P47 HAD CAD . .
P47 CAP CAD OAA .
P47 OAB CAP . .
P47 OAA CAP . .
P47 CAT CAQ CAJ .
P47 CAJ CAT CAF .
P47 HAJ CAJ . .
P47 CAF CAJ CAE .
P47 HAF CAF . .
P47 CAE CAF CAG .
P47 HAE CAE . .
P47 CAG CAE CAK .
P47 HAG CAG . .
P47 CAK CAG HAK .
P47 HAK CAK . END
P47 CAT CAK . ADD
P47 CAS CAL . 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
P47 OAA CAP deloc 1.250 0.020
P47 OAB CAP deloc 1.250 0.020
P47 CAP CAD single 1.475 0.020
P47 CAD CAQ double 1.340 0.020
P47 CAT CAQ single 1.500 0.020
P47 CAQ CAN single 1.510 0.020
P47 CAT CAK double 1.390 0.020
P47 CAJ CAT single 1.390 0.020
P47 CAK CAG single 1.390 0.020
P47 CAG CAE double 1.390 0.020
P47 CAE CAF single 1.390 0.020
P47 CAF CAJ double 1.390 0.020
P47 CAN CAO single 1.524 0.020
P47 CAO CAS single 1.511 0.020
P47 CAS CAL double 1.390 0.020
P47 CAS CAM single 1.390 0.020
P47 CAL CAH single 1.390 0.020
P47 CAM CAI double 1.390 0.020
P47 CAI CAR single 1.390 0.020
P47 CAR CLAC single 1.795 0.020
P47 CAH CAR double 1.390 0.020
P47 HAD CAD single 1.077 0.020
P47 HAK CAK single 1.083 0.020
P47 HAG CAG single 1.083 0.020
P47 HAE CAE single 1.083 0.020
P47 HAF CAF single 1.083 0.020
P47 HAJ CAJ single 1.083 0.020
P47 HAN CAN single 1.092 0.020
P47 HANA CAN single 1.092 0.020
P47 HAO CAO single 1.092 0.020
P47 HAOA CAO single 1.092 0.020
P47 HAL CAL single 1.083 0.020
P47 HAM CAM single 1.083 0.020
P47 HAI CAI single 1.083 0.020
P47 HAH CAH 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
P47 CLAC CAR CAH 120.000 3.000
P47 CLAC CAR CAI 120.000 3.000
P47 CAH CAR CAI 120.000 3.000
P47 CAR CAH HAH 120.000 3.000
P47 CAR CAH CAL 120.000 3.000
P47 HAH CAH CAL 120.000 3.000
P47 CAH CAL HAL 120.000 3.000
P47 CAH CAL CAS 120.000 3.000
P47 HAL CAL CAS 120.000 3.000
P47 CAR CAI HAI 120.000 3.000
P47 CAR CAI CAM 120.000 3.000
P47 HAI CAI CAM 120.000 3.000
P47 CAI CAM HAM 120.000 3.000
P47 CAI CAM CAS 120.000 3.000
P47 HAM CAM CAS 120.000 3.000
P47 CAM CAS CAO 120.000 3.000
P47 CAM CAS CAL 120.000 3.000
P47 CAO CAS CAL 120.000 3.000
P47 CAS CAO HAO 109.470 3.000
P47 CAS CAO HAOA 109.470 3.000
P47 CAS CAO CAN 109.470 3.000
P47 HAO CAO HAOA 107.900 3.000
P47 HAO CAO CAN 109.470 3.000
P47 HAOA CAO CAN 109.470 3.000
P47 CAO CAN HAN 109.470 3.000
P47 CAO CAN HANA 109.470 3.000
P47 CAO CAN CAQ 109.470 3.000
P47 HAN CAN HANA 107.900 3.000
P47 HAN CAN CAQ 109.470 3.000
P47 HANA CAN CAQ 109.470 3.000
P47 CAN CAQ CAD 120.000 3.000
P47 CAN CAQ CAT 120.000 3.000
P47 CAD CAQ CAT 120.000 3.000
P47 CAQ CAD HAD 120.000 3.000
P47 CAQ CAD CAP 120.000 3.000
P47 HAD CAD CAP 120.000 3.000
P47 CAD CAP OAB 120.000 3.000
P47 CAD CAP OAA 120.000 3.000
P47 OAB CAP OAA 123.000 3.000
P47 CAQ CAT CAJ 120.000 3.000
P47 CAQ CAT CAK 120.000 3.000
P47 CAJ CAT CAK 120.000 3.000
P47 CAT CAJ HAJ 120.000 3.000
P47 CAT CAJ CAF 120.000 3.000
P47 HAJ CAJ CAF 120.000 3.000
P47 CAJ CAF HAF 120.000 3.000
P47 CAJ CAF CAE 120.000 3.000
P47 HAF CAF CAE 120.000 3.000
P47 CAF CAE HAE 120.000 3.000
P47 CAF CAE CAG 120.000 3.000
P47 HAE CAE CAG 120.000 3.000
P47 CAE CAG HAG 120.000 3.000
P47 CAE CAG CAK 120.000 3.000
P47 HAG CAG CAK 120.000 3.000
P47 CAG CAK HAK 120.000 3.000
P47 CAG CAK CAT 120.000 3.000
P47 HAK CAK CAT 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
P47 CONST_1 CLAC CAR CAH CAL 180.000 0.000 0
P47 CONST_2 CAR CAH CAL CAS 0.000 0.000 0
P47 CONST_3 CLAC CAR CAI CAM 180.000 0.000 0
P47 CONST_4 CAR CAI CAM CAS 0.000 0.000 0
P47 CONST_5 CAI CAM CAS CAO 180.000 0.000 0
P47 CONST_6 CAM CAS CAL CAH 0.000 0.000 0
P47 var_1 CAM CAS CAO CAN -90.241 20.000 2
P47 var_2 CAS CAO CAN CAQ 179.960 20.000 3
P47 var_3 CAO CAN CAQ CAT -85.014 20.000 3
P47 CONST_7 CAN CAQ CAD CAP -179.997 0.000 0
P47 var_4 CAQ CAD CAP OAA 179.993 20.000 1
P47 var_5 CAN CAQ CAT CAJ 64.732 20.000 1
P47 CONST_8 CAQ CAT CAK CAG 180.000 0.000 0
P47 CONST_9 CAQ CAT CAJ CAF 180.000 0.000 0
P47 CONST_10 CAT CAJ CAF CAE 0.000 0.000 0
P47 CONST_11 CAJ CAF CAE CAG 0.000 0.000 0
P47 CONST_12 CAF CAE CAG CAK 0.000 0.000 0
P47 CONST_13 CAE CAG CAK CAT 0.000 0.000 0
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
P47 plan-1 CAP 0.020
P47 plan-1 OAA 0.020
P47 plan-1 OAB 0.020
P47 plan-1 CAD 0.020
P47 plan-1 HAD 0.020
P47 plan-2 CAD 0.020
P47 plan-2 CAP 0.020
P47 plan-2 CAQ 0.020
P47 plan-2 HAD 0.020
P47 plan-2 CAT 0.020
P47 plan-2 CAN 0.020
P47 plan-3 CAT 0.020
P47 plan-3 CAQ 0.020
P47 plan-3 CAK 0.020
P47 plan-3 CAJ 0.020
P47 plan-3 CAG 0.020
P47 plan-3 CAE 0.020
P47 plan-3 CAF 0.020
P47 plan-3 HAK 0.020
P47 plan-3 HAG 0.020
P47 plan-3 HAE 0.020
P47 plan-3 HAF 0.020
P47 plan-3 HAJ 0.020
P47 plan-4 CAS 0.020
P47 plan-4 CAO 0.020
P47 plan-4 CAL 0.020
P47 plan-4 CAM 0.020
P47 plan-4 CAI 0.020
P47 plan-4 CAR 0.020
P47 plan-4 CAH 0.020
P47 plan-4 HAL 0.020
P47 plan-4 HAM 0.020
P47 plan-4 HAI 0.020
P47 plan-4 CLAC 0.020
P47 plan-4 HAH 0.020
# ------------------------------------------------------
|
