# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 09:22:57 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 2,5-dihydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(O)ccc1O
#
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
 GTQ  GTQ  '2,5-dihydroxybenzoic acid'  ligand  17  11  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GTQ
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
 GTQ  OAA   O  OH1   0  -0.581  -1.9388  -1.9082  -0.0397
 GTQ  OAB   O  O     0  -0.483  -2.7781   0.1513  -0.0665
 GTQ  OAD   O  OH1   0  -0.631  -1.1515   2.1905  -0.1056
 GTQ  CAE   C  CR16  0  -0.350   2.1896   0.8184  -0.1033
 GTQ  CAF   C  CR16  0  -0.326   1.1395   1.7131  -0.1103
 GTQ  CAG   C  CR16  0  -0.355   0.6506  -1.0143  -0.0692
 GTQ  CAH   C  C     0   0.593  -1.8135  -0.5964  -0.0605
 GTQ  CAI   C  CR6   0   0.355   1.9541  -0.5584  -0.0835
 GTQ  CAJ   C  CR6   0   0.346  -0.1825   1.2678  -0.0969
 GTQ  CAK   C  CR6   0  -0.212  -0.4244  -0.1169  -0.0755
 GTQ  HOAA  H  HOH1  0   0.493  -2.8759  -2.1560  -0.0317
 GTQ  HOAC  H  HOH1  0   0.474   3.8088  -1.0317  -0.0993
 GTQ  HOAD  H  HOH1  0   0.476  -2.0137   1.7294  -0.0952
 GTQ  HAE   H  HCR6  0   0.284   3.2054   1.1978  -0.1144
 GTQ  HAF   H  HCR6  0   0.277   1.3361   2.7773  -0.1262
 GTQ  HAG   H  HCR6  0   0.278   0.4703  -2.0810  -0.0536
 GTQ  OAC   O  OH1   0  -0.639   2.9519  -1.4709  -0.0780

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
 GTQ  CAH  OAA   single    1.318  0.020  1.318
 GTQ  OAA  HOAA  single    0.850  0.020  0.980
 GTQ  OAB  CAH   double    1.220  0.020  1.220
 GTQ  OAC  CAI   single    1.352  0.020  1.352
 GTQ  OAC  HOAC  single    0.850  0.020  0.980
 GTQ  CAJ  OAD   single    1.338  0.020  1.338
 GTQ  OAD  HOAD  single    0.850  0.020  0.980
 GTQ  CAI  CAE   aromatic  1.397  0.020  1.397
 GTQ  CAE  CAF   aromatic  1.380  0.020  1.380
 GTQ  CAE  HAE   single    0.930  0.020  1.080
 GTQ  CAJ  CAF   aromatic  1.395  0.020  1.395
 GTQ  CAF  HAF   single    0.930  0.020  1.080
 GTQ  CAG  CAK   aromatic  1.400  0.020  1.400
 GTQ  CAG  CAI   aromatic  1.381  0.020  1.381
 GTQ  CAG  HAG   single    0.930  0.020  1.080
 GTQ  CAH  CAK   single    1.470  0.020  1.470
 GTQ  CAK  CAJ   aromatic  1.406  0.020  1.406

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
 GTQ  HOAA  OAA  CAH  110.26  3.000
 GTQ  HOAD  OAD  CAJ  108.26  3.000
 GTQ  HAE   CAE  CAI  120.19  3.000
 GTQ  HAE   CAE  CAF  119.08  3.000
 GTQ  CAI   CAE  CAF  120.73  3.000
 GTQ  HAF   CAF  CAJ  119.09  3.000
 GTQ  HAF   CAF  CAE  119.96  3.000
 GTQ  CAJ   CAF  CAE  120.95  3.000
 GTQ  HAG   CAG  CAK  120.27  3.000
 GTQ  HAG   CAG  CAI  118.87  3.000
 GTQ  CAK   CAG  CAI  120.86  3.000
 GTQ  CAK   CAH  OAB  123.17  3.000
 GTQ  CAK   CAH  OAA  114.50  3.000
 GTQ  OAB   CAH  OAA  122.33  3.000
 GTQ  CAG   CAI  CAE  118.99  3.000
 GTQ  CAG   CAI  OAC  118.27  3.000
 GTQ  CAE   CAI  OAC  122.74  3.000
 GTQ  CAK   CAJ  CAF  118.53  3.000
 GTQ  CAK   CAJ  OAD  123.69  3.000
 GTQ  CAF   CAJ  OAD  117.78  3.000
 GTQ  CAJ   CAK  CAH  118.96  3.000
 GTQ  CAJ   CAK  CAG  119.95  3.000
 GTQ  CAH   CAK  CAG  121.09  3.000
 GTQ  HOAC  OAC  CAI  110.41  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
 GTQ  CONST_01  CAK   CAG  CAI  CAE    0.00   0.0  0
 GTQ  CONST_02  CAK   CAJ  CAF  CAE    0.00   0.0  0
 GTQ  CONST_03  CAG   CAI  CAE  CAF    0.00   0.0  0
 GTQ  CONST_04  CAG   CAK  CAJ  CAF    0.00   0.0  0
 GTQ  CONST_05  CAJ   CAF  CAE  CAI    0.00   0.0  0
 GTQ  CONST_06  CAJ   CAK  CAG  CAI    0.00   0.0  0
 GTQ  CONST_07  CAF   CAE  CAI  OAC  180.00   0.0  0
 GTQ  CONST_08  CAK   CAG  CAI  OAC  180.00   0.0  0
 GTQ  CONST_09  CAE   CAF  CAJ  OAD  180.00   0.0  0
 GTQ  CONST_10  CAG   CAK  CAJ  OAD  180.00   0.0  0
 GTQ  CONST_11  CAH   CAK  CAJ  CAF  180.00   0.0  0
 GTQ  CONST_12  CAI   CAG  CAK  CAH  180.00   0.0  0
 GTQ  CONST_13  HAG   CAG  CAI  CAE  180.00   0.0  0
 GTQ  CONST_14  HAE   CAE  CAI  CAG  180.00   0.0  0
 GTQ  CONST_15  HAF   CAF  CAE  CAI  180.00   0.0  0
 GTQ  CONST_16  HOAA  OAA  CAH  CAK  180.00   0.0  0
 GTQ  Var_01    CAG   CAK  CAH  OAA    0.08  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
 GTQ  plan-1  OAD   0.020
 GTQ  plan-1  CAE   0.020
 GTQ  plan-1  CAF   0.020
 GTQ  plan-1  CAG   0.020
 GTQ  plan-1  CAH   0.020
 GTQ  plan-1  CAI   0.020
 GTQ  plan-1  CAJ   0.020
 GTQ  plan-1  CAK   0.020
 GTQ  plan-1  HAE   0.020
 GTQ  plan-1  HAF   0.020
 GTQ  plan-1  HAG   0.020
 GTQ  plan-1  OAC   0.020
 GTQ  plan-2  OAA   0.020
 GTQ  plan-2  OAB   0.020
 GTQ  plan-2  CAH   0.020
 GTQ  plan-2  CAK   0.020
 GTQ  plan-2  HOAA  0.020

