# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 23:16:51 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: (2-hydroxyphenyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1ccccc1O
#
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
 OHP  OHP  '(2-hydroxyphenyl)acetic acid'  ligand  18  11  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OHP
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
 OHP  C8   C  C      0   0.421   3.6791  -3.6735   3.2982
 OHP  C7   C  CH2    0  -0.672   4.0406  -2.2957   2.6903
 OHP  C3   C  CR6    0   0.081   2.9257  -1.6354   1.9462
 OHP  C4   C  CR6    0   0.319   1.8233  -1.1169   2.6360
 OHP  C5   C  CR16   0  -0.384   0.7789  -0.5056   1.9511
 OHP  C6   C  CR16   0  -0.265   0.8162  -0.4051   0.5656
 OHP  C1   C  CR16   0  -0.274   1.8980  -0.9111  -0.1369
 OHP  C2   C  CR16   0  -0.311   2.9369  -1.5169   0.5629
 OHP  O2   O  OH1    0  -0.630   1.8293  -1.2292   3.9824
 OHP  O9   O  O      0  -0.599   2.6428  -4.2272   2.8924
 OHP  O10  O  OC    -1  -0.628   4.4933  -4.1223   4.1305
 OHP  H71  H  HCH2   0   0.234   4.4205  -1.6478   3.4851
 OHP  H72  H  HCH2   0   0.247   4.8826  -2.4473   2.0067
 OHP  H5   H  HCR6   0   0.260  -0.0674  -0.1046   2.4984
 OHP  H6   H  HCR6   0   0.250  -0.0039   0.0723   0.0448
 OHP  H1   H  HCR6   0   0.243   1.9384  -0.8353  -1.2157
 OHP  H2   H  HCR6   0   0.240   3.7866  -1.9139   0.0186
 OHP  HO2  H  HOH1   0   0.469   1.0309  -0.8371   4.3527

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
 OHP  C8  C7   single    1.549  0.020  1.549
 OHP  C8  O9   deloc     1.243  0.020  1.243
 OHP  C8  O10  deloc     1.248  0.020  1.248
 OHP  C7  C3   single    1.494  0.020  1.494
 OHP  C7  H71  single    0.970  0.020  1.090
 OHP  C7  H72  single    0.970  0.020  1.090
 OHP  C3  C4   aromatic  1.400  0.020  1.400
 OHP  C3  C2   aromatic  1.388  0.020  1.388
 OHP  C4  C5   aromatic  1.391  0.020  1.391
 OHP  C4  O2   single    1.351  0.020  1.351
 OHP  C5  C6   aromatic  1.390  0.020  1.390
 OHP  C5  H5   single    0.930  0.020  1.080
 OHP  C6  C1   aromatic  1.386  0.020  1.386
 OHP  C6  H6   single    0.930  0.020  1.080
 OHP  C1  C2   aromatic  1.391  0.020  1.391
 OHP  C1  H1   single    0.930  0.020  1.080
 OHP  C2  H2   single    0.930  0.020  1.080
 OHP  O2  HO2  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
 OHP  O10  C8  O9   126.98  3.000
 OHP  O10  C8  C7   115.43  3.000
 OHP  O9   C8  C7   117.57  3.000
 OHP  H72  C7  H71  105.58  3.000
 OHP  H72  C7  C3   108.91  3.000
 OHP  H71  C7  C3   111.06  3.000
 OHP  H72  C7  C8   107.54  3.000
 OHP  H71  C7  C8   108.84  3.000
 OHP  C3   C7  C8   114.48  3.000
 OHP  C2   C3  C4   117.75  3.000
 OHP  C2   C3  C7   121.86  3.000
 OHP  C4   C3  C7   120.39  3.000
 OHP  O2   C4  C5   122.05  3.000
 OHP  O2   C4  C3   117.18  3.000
 OHP  C5   C4  C3   120.77  3.000
 OHP  H5   C5  C6   119.82  3.000
 OHP  H5   C5  C4   120.00  3.000
 OHP  C6   C5  C4   120.18  3.000
 OHP  H6   C6  C1   120.57  3.000
 OHP  H6   C6  C5   119.42  3.000
 OHP  C1   C6  C5   120.01  3.000
 OHP  H1   C1  C2   120.27  3.000
 OHP  H1   C1  C6   120.60  3.000
 OHP  C2   C1  C6   119.14  3.000
 OHP  H2   C2  C1   119.47  3.000
 OHP  H2   C2  C3   118.37  3.000
 OHP  C1   C2  C3   122.16  3.000
 OHP  HO2  O2  C4   110.21  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
 OHP  CONST_01  C6  C5  C4  C3    0.00   0.0  0
 OHP  CONST_02  C6  C1  C2  C3    0.00   0.0  0
 OHP  CONST_03  C1  C2  C3  C4    0.00   0.0  0
 OHP  CONST_04  C1  C6  C5  C4    0.00   0.0  0
 OHP  CONST_05  C2  C3  C4  C5    0.00   0.0  0
 OHP  CONST_06  C2  C1  C6  C5    0.00   0.0  0
 OHP  CONST_07  C5  C4  C3  C7  180.00   0.0  0
 OHP  CONST_08  C1  C2  C3  C7  180.00   0.0  0
 OHP  CONST_09  O2  C4  C5  C6  180.00   0.0  0
 OHP  CONST_10  O2  C4  C3  C2  180.00   0.0  0
 OHP  CONST_11  H5  C5  C4  C3  180.00   0.0  0
 OHP  CONST_12  H1  C1  C2  C3  180.00   0.0  0
 OHP  CONST_13  H2  C2  C3  C4  180.00   0.0  0
 OHP  CONST_14  H6  C6  C5  C4  180.00   0.0  0
 OHP  Var_01    C4  C3  C7  C8   70.86  30.0  2
 OHP  Var_02    O9  C8  C7  C3   14.93  30.0  3

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
 OHP  plan-1  C7   0.020
 OHP  plan-1  C3   0.020
 OHP  plan-1  C4   0.020
 OHP  plan-1  C5   0.020
 OHP  plan-1  C6   0.020
 OHP  plan-1  C1   0.020
 OHP  plan-1  C2   0.020
 OHP  plan-1  O2   0.020
 OHP  plan-1  H5   0.020
 OHP  plan-1  H6   0.020
 OHP  plan-1  H1   0.020
 OHP  plan-1  H2   0.020
 OHP  plan-2  C8   0.020
 OHP  plan-2  C7   0.020
 OHP  plan-2  O9   0.020
 OHP  plan-2  O10  0.020

