# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 04:01:31 2022
#   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  21  14  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.214  4.1873  -2.1662  18.5930
 PQP  C14  C  C1     0  -0.285  3.8142   3.3693  16.7489
 PQP  C13  C  C1     0  -0.290  3.6842   1.9917  16.8331
 PQP  C12  C  CR15   0   0.088  4.1900  -0.9753  16.8303
 PQP  C04  C  C      0  -0.099  4.6326   4.0754  17.6263
 PQP  C05  C  C1     0  -0.284  5.3287   3.3554  18.5937
 PQP  C06  C  C1     0  -0.288  5.2307   1.9757  18.6760
 PQP  C07  C  C      0   0.348  4.4037   1.2906  17.7938
 PQP  C09  C  CR15   0  -0.114  4.2982  -0.8757  19.0158
 PQP  N08  N  NR5    0  -0.522  4.2954  -0.1137  17.8745
 PQP  N11  N  N      0  -0.444  4.1239  -2.2159  17.2275
 PQP  O01  O  OC    -1  -0.584  5.4626   6.1416  18.4065
 PQP  O03  O  O      0  -0.585  4.1663   6.1432  16.5888
 PQP  H1   H  HCR5   0   0.254  4.1456  -3.0574  19.2004
 PQP  H2   H  H      0   0.249  3.2552   3.9059  15.9940
 PQP  H3   H  H      0   0.270  3.0138   1.4710  16.1608
 PQP  H4   H  HCR5   0   0.286  4.1896  -0.6361  15.8054
 PQP  H5   H  H      0   0.249  5.9710   3.8800  19.2876
 PQP  H6   H  H      0   0.270  5.8082   1.4364  19.4164
 PQP  H7   H  HCR5   0   0.296  4.3528  -0.4413  19.9997
 PQP  C02  C  C      0   0.397  4.7655   5.5936  17.5321

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  deloc     1.245  0.020  1.245
 PQP  C14  C13  aromatic  1.386  0.020  1.386
 PQP  C14  C04  aromatic  1.392  0.020  1.392
 PQP  C12  N11  aromatic  1.304  0.020  1.304
 PQP  C12  N08  aromatic  1.358  0.020  1.358
 PQP  C13  C07  aromatic  1.390  0.020  1.390
 PQP  N11  C10  aromatic  1.368  0.020  1.368
 PQP  C02  C04  single    1.527  0.020  1.527
 PQP  C02  O01  deloc     1.245  0.020  1.245
 PQP  C04  C05  aromatic  1.392  0.020  1.392
 PQP  N08  C07  single    1.411  0.020  1.411
 PQP  N08  C09  aromatic  1.372  0.020  1.372
 PQP  C07  C06  aromatic  1.390  0.020  1.390
 PQP  C10  C09  aromatic  1.363  0.020  1.363
 PQP  C05  C06  aromatic  1.386  0.020  1.386
 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

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  122.00  3.000
 PQP  H1   C10  C09  127.63  3.000
 PQP  N11  C10  C09  110.36  3.000
 PQP  H2   C14  C04  119.47  3.000
 PQP  H2   C14  C13  119.14  3.000
 PQP  C04  C14  C13  121.39  3.000
 PQP  H3   C13  C07  120.46  3.000
 PQP  H3   C13  C14  119.88  3.000
 PQP  C07  C13  C14  119.65  3.000
 PQP  H4   C12  N11  126.01  3.000
 PQP  H4   C12  N08  122.05  3.000
 PQP  N11  C12  N08  111.92  3.000
 PQP  C05  C04  C02  120.90  3.000
 PQP  C05  C04  C14  118.00  3.000
 PQP  C02  C04  C14  121.10  3.000
 PQP  H5   C05  C06  119.14  3.000
 PQP  H5   C05  C04  119.46  3.000
 PQP  C06  C05  C04  121.39  3.000
 PQP  H6   C06  C07  120.39  3.000
 PQP  H6   C06  C05  119.92  3.000
 PQP  C07  C06  C05  119.69  3.000
 PQP  N08  C07  C06  120.01  3.000
 PQP  C06  C07  C13  119.87  3.000
 PQP  N08  C07  C13  120.12  3.000
 PQP  H7   C09  N08  122.41  3.000
 PQP  H7   C09  C10  132.04  3.000
 PQP  N08  C09  C10  105.53  3.000
 PQP  C09  N08  C07  126.88  3.000
 PQP  C09  N08  C12  106.70  3.000
 PQP  C07  N08  C12  126.41  3.000
 PQP  C12  N11  C10  105.49  3.000
 PQP  O03  C02  O01  127.37  3.000
 PQP  O01  C02  C04  116.29  3.000
 PQP  O03  C02  C04  116.34  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  Var_01    O03  C02  C04  C14   -3.93  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  C02  0.020

