# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 14:51:53 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 2-hydroxy-5-methylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(O)c(c1)C(O)=O
#
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
 54G  54G  '2-hydroxy-5-methylbenzoic acid'  ligand  18  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_54G
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
 54G  C2  C  CR16   0  -0.271   2.2269   0.9043  -0.0416
 54G  C7  C  CR16   0  -0.317   0.7287  -0.9421   0.0652
 54G  C6  C  C      0   0.399  -1.7729  -0.6220   0.1780
 54G  C5  C  CR6    0  -0.161  -0.3686  -0.0827   0.0996
 54G  C4  C  CR6    0   0.277  -0.1491   1.3054   0.0608
 54G  C3  C  CR16   0  -0.351   1.1628   1.7855  -0.0096
 54G  O1  O  OC    -1  -0.738  -1.9537  -1.8422   0.2159
 54G  O2  O  O      0  -0.501  -2.6964   0.2534   0.1992
 54G  O   O  OH1    0  -0.581  -1.1678   2.1647   0.0897
 54G  C1  C  CR6    0   0.076   2.0343  -0.4800  -0.0058
 54G  C   C  CH3    0  -0.725   3.2052  -1.4208  -0.0437
 54G  H1  H  HCR6   0   0.239   3.2350   1.3010  -0.0968
 54G  H2  H  HCR6   0   0.227   0.5452  -2.0100   0.0956
 54G  H3  H  HCR6   0   0.216   1.3352   2.8549  -0.0382
 54G  H5  H  HOH1   0   0.468  -1.9873   1.5501   0.1396
 54G  H6  H  HCH3   0   0.275   3.7827  -1.3109  -0.9637
 54G  H7  H  HCH3   0   0.205   3.8926  -1.2437   0.7857
 54G  H8  H  HCH3   0   0.263   2.8807  -2.4591   0.0160

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
 54G  C   C1  single    1.503  0.020  1.503
 54G  C1  C7  aromatic  1.387  0.020  1.387
 54G  C1  C2  aromatic  1.398  0.020  1.398
 54G  C7  C5  aromatic  1.394  0.020  1.394
 54G  C2  C3  aromatic  1.382  0.020  1.382
 54G  O2  C6  deloc     1.273  0.020  1.273
 54G  C5  C6  single    1.506  0.020  1.506
 54G  C5  C4  aromatic  1.406  0.020  1.406
 54G  C6  O1  deloc     1.234  0.020  1.234
 54G  C3  C4  aromatic  1.399  0.020  1.399
 54G  C4  O   single    1.333  0.020  1.333
 54G  C2  H1  single    0.930  0.020  1.080
 54G  C7  H2  single    0.930  0.020  1.080
 54G  C3  H3  single    0.930  0.020  1.080
 54G  O   H5  single    0.850  0.020  0.980
 54G  C   H6  single    0.970  0.020  1.090
 54G  C   H7  single    0.970  0.020  1.090
 54G  C   H8  single    0.970  0.020  1.090

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
 54G  H1  C2  C1  119.44  3.000
 54G  H1  C2  C3  118.92  3.000
 54G  C1  C2  C3  121.64  3.000
 54G  H2  C7  C1  119.28  3.000
 54G  H2  C7  C5  118.26  3.000
 54G  C1  C7  C5  122.47  3.000
 54G  O2  C6  O1  124.98  3.000
 54G  O1  C6  C5  119.48  3.000
 54G  O2  C6  C5  115.54  3.000
 54G  C4  C5  C6  120.03  3.000
 54G  C4  C5  C7  119.02  3.000
 54G  C6  C5  C7  120.96  3.000
 54G  O   C4  C3  119.77  3.000
 54G  O   C4  C5  121.10  3.000
 54G  C3  C4  C5  119.12  3.000
 54G  H3  C3  C4  119.29  3.000
 54G  H3  C3  C2  120.41  3.000
 54G  C4  C3  C2  120.30  3.000
 54G  H5  O   C4  103.03  3.000
 54G  C   C1  C7  121.76  3.000
 54G  C7  C1  C2  117.45  3.000
 54G  C   C1  C2  120.79  3.000
 54G  H8  C   H7  107.49  3.000
 54G  H8  C   H6  107.44  3.000
 54G  H7  C   H6  106.90  3.000
 54G  H8  C   C1  111.30  3.000
 54G  H7  C   C1  111.71  3.000
 54G  H6  C   C1  111.74  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
 54G  CONST_01  C5  C7  C1  C2     0.00   0.0  0
 54G  CONST_02  C5  C4  C3  C2     0.00   0.0  0
 54G  CONST_03  C3  C2  C1  C7     0.00   0.0  0
 54G  CONST_04  C3  C4  C5  C7     0.00   0.0  0
 54G  CONST_05  C1  C7  C5  C4     0.00   0.0  0
 54G  CONST_06  C1  C2  C3  C4     0.00   0.0  0
 54G  CONST_07  O   C4  C3  C2   180.00   0.0  0
 54G  CONST_08  O   C4  C5  C7   180.00   0.0  0
 54G  CONST_09  C1  C7  C5  C6   180.00   0.0  0
 54G  CONST_10  C3  C4  C5  C6   180.00   0.0  0
 54G  CONST_11  C   C1  C7  C5   180.00   0.0  0
 54G  CONST_12  C   C1  C2  C3   180.00   0.0  0
 54G  CONST_13  H2  C7  C1  C2   180.00   0.0  0
 54G  CONST_14  H1  C2  C1  C7   180.00   0.0  0
 54G  CONST_15  H3  C3  C4  C5   180.00   0.0  0
 54G  Var_01    O2  C6  C5  C7  -179.77  30.0  2
 54G  Var_02    H6  C   C1  C2   -61.24  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
 54G  plan-1  C2  0.020
 54G  plan-1  C7  0.020
 54G  plan-1  C6  0.020
 54G  plan-1  C5  0.020
 54G  plan-1  C4  0.020
 54G  plan-1  C3  0.020
 54G  plan-1  O   0.020
 54G  plan-1  C1  0.020
 54G  plan-1  C   0.020
 54G  plan-1  H1  0.020
 54G  plan-1  H2  0.020
 54G  plan-1  H3  0.020
 54G  plan-2  C6  0.020
 54G  plan-2  C5  0.020
 54G  plan-2  O1  0.020
 54G  plan-2  O2  0.020

