# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 04:02:22 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 4-hydroxybenzene-1,2-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(O)cc1C(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
 GJS  GJS  '4-hydroxybenzene-1,2-dicarboxylic acid'  ligand  17  13  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GJS
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
 GJS  C10  C  CR6    0  -0.031  -0.0862  -0.5773  -0.0184
 GJS  C02  C  C      0   0.375   1.7543   1.1663   0.3183
 GJS  C04  C  CR6    0  -0.143   0.3112   0.7619   0.0863
 GJS  C05  C  CR16   0  -0.275  -0.6704   1.7478   0.0355
 GJS  C06  C  CR16   0  -0.395  -2.0167   1.4449  -0.0982
 GJS  C07  C  CR6    0   0.347  -2.4040   0.1122  -0.1923
 GJS  C09  C  CR16   0  -0.378  -1.4368  -0.8873  -0.1471
 GJS  C11  C  C      0   0.364   0.8881  -1.7413  -0.0918
 GJS  O01  O  O      0  -0.593   2.4970   0.3179   0.8476
 GJS  O03  O  OC    -1  -0.611   2.0739   2.3287  -0.0109
 GJS  O08  O  OH1    0  -0.639  -3.6952  -0.2639  -0.3273
 GJS  O12  O  OC    -1  -0.619   0.8695  -2.5469   0.8575
 GJS  O13  O  O      0  -0.613   1.5406  -1.8299  -1.1473
 GJS  H1   H  HCR6   0   0.239  -0.3736   2.7860   0.1116
 GJS  H2   H  HCR6   0   0.256  -2.7561   2.2379  -0.1252
 GJS  H3   H  HCR6   0   0.245  -1.7522  -1.9221  -0.2293
 GJS  H5   H  HOH1   0   0.470  -4.2656   0.5121  -0.3565

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
 GJS  O08  C07  single    1.352  0.020  1.352
 GJS  C06  C07  aromatic  1.391  0.020  1.391
 GJS  C06  C05  aromatic  1.386  0.020  1.386
 GJS  C07  C09  aromatic  1.392  0.020  1.392
 GJS  C05  C04  aromatic  1.392  0.020  1.392
 GJS  O01  C02  deloc     1.246  0.020  1.246
 GJS  C09  C10  aromatic  1.392  0.020  1.392
 GJS  O13  C11  deloc     1.244  0.020  1.244
 GJS  C04  C10  aromatic  1.401  0.020  1.401
 GJS  C04  C02  single    1.517  0.020  1.517
 GJS  C10  C11  single    1.520  0.020  1.520
 GJS  C02  O03  deloc     1.250  0.020  1.250
 GJS  C11  O12  deloc     1.245  0.020  1.245
 GJS  C05  H1   single    0.930  0.020  1.080
 GJS  C06  H2   single    0.930  0.020  1.080
 GJS  C09  H3   single    0.930  0.020  1.080
 GJS  O08  H5   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
 GJS  C11  C10  C09  116.56  3.000
 GJS  C11  C10  C04  123.64  3.000
 GJS  C09  C10  C04  119.68  3.000
 GJS  O03  C02  O01  126.37  3.000
 GJS  O03  C02  C04  116.81  3.000
 GJS  O01  C02  C04  116.79  3.000
 GJS  C05  C04  C02  119.19  3.000
 GJS  C02  C04  C10  122.43  3.000
 GJS  C05  C04  C10  118.31  3.000
 GJS  H1   C05  C06  118.85  3.000
 GJS  H1   C05  C04  118.90  3.000
 GJS  C06  C05  C04  122.24  3.000
 GJS  H2   C06  C07  120.60  3.000
 GJS  H2   C06  C05  120.31  3.000
 GJS  C07  C06  C05  119.09  3.000
 GJS  O08  C07  C09  117.86  3.000
 GJS  C09  C07  C06  119.50  3.000
 GJS  O08  C07  C06  122.63  3.000
 GJS  H3   C09  C07  118.72  3.000
 GJS  H3   C09  C10  120.10  3.000
 GJS  C07  C09  C10  121.17  3.000
 GJS  O13  C11  O12  127.49  3.000
 GJS  O12  C11  C10  116.69  3.000
 GJS  O13  C11  C10  115.58  3.000
 GJS  H5   O08  C07  110.15  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
 GJS  CONST_01  C06  C07  C09  C10    0.00   0.0  0
 GJS  CONST_02  C06  C05  C04  C10    0.00   0.0  0
 GJS  CONST_03  C07  C06  C05  C04    0.00   0.0  0
 GJS  CONST_04  C07  C09  C10  C04    0.00   0.0  0
 GJS  CONST_05  C09  C07  C06  C05    0.00   0.0  0
 GJS  CONST_06  C09  C10  C04  C05    0.00   0.0  0
 GJS  CONST_07  O08  C07  C09  C10  180.00   0.0  0
 GJS  CONST_08  C06  C05  C04  C02  180.00   0.0  0
 GJS  CONST_09  C09  C10  C04  C02  180.00   0.0  0
 GJS  CONST_10  O08  C07  C06  C05  180.00   0.0  0
 GJS  CONST_11  C11  C10  C04  C05  180.00   0.0  0
 GJS  CONST_12  C11  C10  C09  C07  180.00   0.0  0
 GJS  CONST_13  H1   C05  C04  C10  180.00   0.0  0
 GJS  CONST_14  H2   C06  C05  C04  180.00   0.0  0
 GJS  CONST_15  H3   C09  C10  C04  180.00   0.0  0
 GJS  Var_01    O01  C02  C04  C10  -23.30  30.0  2
 GJS  Var_02    O13  C11  C10  C04  -70.03  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
 GJS  plan-1  C10  0.020
 GJS  plan-1  C02  0.020
 GJS  plan-1  C04  0.020
 GJS  plan-1  C05  0.020
 GJS  plan-1  C06  0.020
 GJS  plan-1  C07  0.020
 GJS  plan-1  C09  0.020
 GJS  plan-1  C11  0.020
 GJS  plan-1  O08  0.020
 GJS  plan-1  H1   0.020
 GJS  plan-1  H2   0.020
 GJS  plan-1  H3   0.020
 GJS  plan-2  C02  0.020
 GJS  plan-2  C04  0.020
 GJS  plan-2  O01  0.020
 GJS  plan-2  O03  0.020
 GJS  plan-3  C10  0.020
 GJS  plan-3  C11  0.020
 GJS  plan-3  O12  0.020
 GJS  plan-3  O13  0.020

