# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 22:37:27 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  19  11  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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   0.556   3.6682  -3.7025   3.1551
 OHP  C7    C  CH2   0  -0.668   4.0442  -2.3584   2.5815
 OHP  C3    C  CR6   0   0.047   2.9117  -1.6889   1.8672
 OHP  C4    C  CR6   0   0.335   1.8154  -1.2105   2.5913
 OHP  C5    C  CR16  0  -0.377   0.7666  -0.5708   1.9394
 OHP  C6    C  CR16  0  -0.255   0.8046  -0.4047   0.5614
 OHP  C1    C  CR16  0  -0.272   1.8845  -0.8728  -0.1713
 OHP  C2    C  CR16  0  -0.297   2.9266  -1.5107   0.4911
 OHP  O2    O  OH1   0  -0.627   1.8366  -1.3976   3.9262
 OHP  O9    O  O     0  -0.436   2.6790  -4.3269   2.8707
 OHP  O10   O  OH1   0  -0.595   4.5906  -4.1431   4.0041
 OHP  H71   H  HCH2  0   0.294   4.4461  -1.7296   3.3801
 OHP  H72   H  HCH2  0   0.308   4.8747  -2.5232   1.8884
 OHP  H5    H  HCR6  0   0.269  -0.0794  -0.1988   2.5064
 OHP  H6    H  HCR6  0   0.258  -0.0172   0.0953   0.0655
 OHP  H1    H  HCR6  0   0.251   1.9193  -0.7438  -1.2447
 OHP  H2    H  HCR6  0   0.252   3.7753  -1.8801  -0.0726
 OHP  HO2   H  HOH1  0   0.476   1.0427  -1.0321   4.3325
 OHP  HO10  H  HOH1  0   0.480   4.3462  -5.0219   4.3303

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    1.509  0.020  1.509
 OHP  C8   O9    double    1.204  0.020  1.204
 OHP  C8   O10   single    1.329  0.020  1.329
 OHP  C7   C3    single    1.497  0.020  1.497
 OHP  C7   H71   single    0.970  0.020  1.090
 OHP  C7   H72   single    0.970  0.020  1.090
 OHP  C3   C4    aromatic  1.398  0.020  1.398
 OHP  C3   C2    aromatic  1.388  0.020  1.388
 OHP  C4   C5    aromatic  1.391  0.020  1.391
 OHP  C4   O2    single    1.348  0.020  1.348
 OHP  C5   C6    aromatic  1.388  0.020  1.388
 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  1.390  0.020  1.390
 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
 OHP  O10  HO10  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   123.32  3.000
 OHP  O10   C8   C7   111.42  3.000
 OHP  O9    C8   C7   125.24  3.000
 OHP  H72   C7   H71  105.68  3.000
 OHP  H72   C7   C3   109.83  3.000
 OHP  H71   C7   C3   111.69  3.000
 OHP  H72   C7   C8   107.20  3.000
 OHP  H71   C7   C8   109.05  3.000
 OHP  C3    C7   C8   113.03  3.000
 OHP  C2    C3   C4   118.55  3.000
 OHP  C2    C3   C7   121.50  3.000
 OHP  C4    C3   C7   119.94  3.000
 OHP  O2    C4   C5   122.68  3.000
 OHP  O2    C4   C3   116.93  3.000
 OHP  C5    C4   C3   120.40  3.000
 OHP  H5    C5   C6   119.96  3.000
 OHP  H5    C5   C4   120.07  3.000
 OHP  C6    C5   C4   119.97  3.000
 OHP  H6    C6   C1   120.35  3.000
 OHP  H6    C6   C5   119.29  3.000
 OHP  C1    C6   C5   120.36  3.000
 OHP  H1    C1   C2   120.24  3.000
 OHP  H1    C1   C6   120.61  3.000
 OHP  C2    C1   C6   119.15  3.000
 OHP  H2    C2   C1   119.72  3.000
 OHP  H2    C2   C3   118.71  3.000
 OHP  C1    C2   C3   121.57  3.000
 OHP  HO2   O2   C4   110.59  3.000
 OHP  HO10  O10  C8   109.93  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  CONST_15  HO10  O10  C8  C7  180.00   0.0  0
 OHP  Var_01    C4    C3   C7  C8   69.24  30.0  2
 OHP  Var_02    O9    C8   C7  C3   14.39  30.0  1

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
 OHP  plan-2  HO10  0.020

