# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 04:33:28 2021
#   Inital geometry file: a 64 line input string
#   Ligand name: 4-(1H-imidazol-1-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(cc1)n2ccnc2
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 PQP  PQP  '4-(1H-imidazol-1-yl)benzoic acid'  ligand  22  14  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PQP
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 PQP  C10  C  CR15  0  -0.210  4.2419  -2.1200  18.6611
 PQP  C14  C  CR16  0  -0.247  3.8190   3.3494  16.6548
 PQP  C13  C  CR16  0  -0.294  3.7015   1.9777  16.7759
 PQP  C12  C  CR15  0   0.095  4.1293  -0.9722  16.8722
 PQP  C04  C  CR6   0  -0.089  4.6233   4.0753  17.5302
 PQP  C05  C  CR16  0  -0.250  5.3199   3.3987  18.5296
 PQP  C06  C  CR16  0  -0.292  5.2215   2.0237  18.6458
 PQP  C07  C  CR6   0   0.388  4.4109   1.3101  17.7697
 PQP  C09  C  CR15  0  -0.111  4.3845  -0.8231  19.0468
 PQP  N08  N  NR5   0  -0.535  4.3064  -0.0854  17.8893
 PQP  N11  N  N     0  -0.442  4.0888  -2.2001  17.3026
 PQP  O01  O  OH1   0  -0.592  5.4839   6.1287  18.2594
 PQP  O03  O  O     0  -0.437  4.1174   6.1538  16.4973
 PQP  H1   H  HCR5  0   0.262  4.2373  -2.9971  19.2893
 PQP  H2   H  HCR6  0   0.276  3.2661   3.8583  15.8772
 PQP  H3   H  HCR6  0   0.288  3.0452   1.4375  16.1068
 PQP  H4   H  HCR5  0   0.294  4.0647  -0.6599  15.8412
 PQP  H5   H  HCR6  0   0.277  5.9557   3.9310  19.2228
 PQP  H6   H  HCR6  0   0.289  5.7904   1.5129  19.4110
 PQP  H7   H  HCR5  0   0.304  4.5017  -0.3704  20.0165
 PQP  H8   H  HOH1  0   0.489  5.5039   7.0857  18.1104
 PQP  C02  C  C     0   0.536  4.7027   5.5461  17.3616

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
_chem_comp_bond.value_dist_neutron
 PQP  O03  C02  double    1.208  0.020  1.208
 PQP  C14  C13  aromatic  1.382  0.020  1.382
 PQP  C14  C04  aromatic  1.393  0.020  1.393
 PQP  C12  N11  aromatic  1.302  0.020  1.302
 PQP  C12  N08  aromatic  1.361  0.020  1.361
 PQP  C13  C07  aromatic  1.392  0.020  1.392
 PQP  N11  C10  aromatic  1.369  0.020  1.369
 PQP  C02  C04  single    1.483  0.020  1.483
 PQP  C02  O01  single    1.325  0.020  1.325
 PQP  C04  C05  aromatic  1.393  0.020  1.393
 PQP  N08  C07  single    1.405  0.020  1.405
 PQP  N08  C09  aromatic  1.375  0.020  1.375
 PQP  C07  C06  aromatic  1.391  0.020  1.391
 PQP  C10  C09  aromatic  1.361  0.020  1.361
 PQP  C05  C06  aromatic  1.383  0.020  1.383
 PQP  C10  H1   single    0.930  0.020  1.080
 PQP  C14  H2   single    0.930  0.020  1.080
 PQP  C13  H3   single    0.930  0.020  1.080
 PQP  C12  H4   single    0.930  0.020  1.080
 PQP  C05  H5   single    0.930  0.020  1.080
 PQP  C06  H6   single    0.930  0.020  1.080
 PQP  C09  H7   single    0.930  0.020  1.080
 PQP  O01  H8   single    0.850  0.020  0.980

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
 PQP  H1   C10  N11  121.98  3.000
 PQP  H1   C10  C09  127.61  3.000
 PQP  N11  C10  C09  110.40  3.000
 PQP  H2   C14  C04  120.13  3.000
 PQP  H2   C14  C13  119.12  3.000
 PQP  C04  C14  C13  120.75  3.000
 PQP  H3   C13  C07  120.76  3.000
 PQP  H3   C13  C14  119.54  3.000
 PQP  C07  C13  C14  119.69  3.000
 PQP  H4   C12  N11  125.94  3.000
 PQP  H4   C12  N08  122.22  3.000
 PQP  N11  C12  N08  111.81  3.000
 PQP  C05  C04  C02  122.45  3.000
 PQP  C05  C04  C14  119.10  3.000
 PQP  C02  C04  C14  118.45  3.000
 PQP  H5   C05  C06  118.52  3.000
 PQP  H5   C05  C04  120.99  3.000
 PQP  C06  C05  C04  120.49  3.000
 PQP  H6   C06  C07  120.66  3.000
 PQP  H6   C06  C05  119.43  3.000
 PQP  C07  C06  C05  119.90  3.000
 PQP  N08  C07  C06  119.97  3.000
 PQP  C06  C07  C13  120.06  3.000
 PQP  N08  C07  C13  119.97  3.000
 PQP  H7   C09  N08  122.61  3.000
 PQP  H7   C09  C10  131.88  3.000
 PQP  N08  C09  C10  105.48  3.000
 PQP  C09  N08  C07  126.91  3.000
 PQP  C09  N08  C12  106.68  3.000
 PQP  C07  N08  C12  126.41  3.000
 PQP  C12  N11  C10  105.63  3.000
 PQP  H8   O01  C02  110.02  3.000
 PQP  O03  C02  O01  123.32  3.000
 PQP  O01  C02  C04  113.00  3.000
 PQP  O03  C02  C04  123.68  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
 PQP  CONST_01  N08  C12  N11  C10    0.00   0.0  0
 PQP  CONST_02  C12  N08  C09  C10    0.00   0.0  0
 PQP  CONST_03  C07  N08  C09  C10  180.00   0.0  0
 PQP  CONST_04  N08  C07  C13  C14  180.00   0.0  0
 PQP  CONST_05  C06  C07  C13  C14    0.00   0.0  0
 PQP  CONST_06  C06  C05  C04  C14    0.00   0.0  0
 PQP  CONST_07  C05  C04  C14  C13    0.00   0.0  0
 PQP  CONST_10  C05  C06  C07  C13    0.00   0.0  0
 PQP  CONST_11  C09  C10  N11  C12    0.00   0.0  0
 PQP  CONST_13  C07  C13  C14  C04    0.00   0.0  0
 PQP  CONST_14  C07  C06  C05  C04    0.00   0.0  0
 PQP  CONST_15  N08  C07  C06  C05  180.00   0.0  0
 PQP  CONST_17  N11  C12  N08  C07  180.00   0.0  0
 PQP  CONST_18  N11  C12  N08  C09    0.00   0.0  0
 PQP  CONST_19  N11  C10  C09  N08    0.00   0.0  0
 PQP  CONST_20  C02  C04  C14  C13  180.00   0.0  0
 PQP  CONST_21  C06  C05  C04  C02  180.00   0.0  0
 PQP  CONST_22  H4   C12  N11  C10  180.00   0.0  0
 PQP  CONST_23  H5   C05  C04  C14  180.00   0.0  0
 PQP  CONST_24  H6   C06  C07  C13  180.00   0.0  0
 PQP  CONST_25  H1   C10  N11  C12  180.00   0.0  0
 PQP  CONST_26  H7   C09  N08  C12  180.00   0.0  0
 PQP  CONST_27  H3   C13  C14  C04  180.00   0.0  0
 PQP  CONST_28  H2   C14  C04  C05  180.00   0.0  0
 PQP  CONST_29  H8   O01  C02  C04  180.00   0.0  0
 PQP  Var_01    O03  C02  C04  C14   -0.71  30.0  2

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
 PQP  plan-1  C10  0.020
 PQP  plan-1  C12  0.020
 PQP  plan-1  C07  0.020
 PQP  plan-1  C09  0.020
 PQP  plan-1  N08  0.020
 PQP  plan-1  N11  0.020
 PQP  plan-1  H1   0.020
 PQP  plan-1  H4   0.020
 PQP  plan-1  H7   0.020
 PQP  plan-2  C14  0.020
 PQP  plan-2  C13  0.020
 PQP  plan-2  C04  0.020
 PQP  plan-2  C05  0.020
 PQP  plan-2  C06  0.020
 PQP  plan-2  C07  0.020
 PQP  plan-2  N08  0.020
 PQP  plan-2  H2   0.020
 PQP  plan-2  H3   0.020
 PQP  plan-2  H5   0.020
 PQP  plan-2  H6   0.020
 PQP  plan-2  C02  0.020
 PQP  plan-3  C04  0.020
 PQP  plan-3  O01  0.020
 PQP  plan-3  O03  0.020
 PQP  plan-3  H8   0.020
 PQP  plan-3  C02  0.020

