# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 15:37:13 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  16  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  OC    -1  -0.705  -1.9640  -1.8397   0.0712
 GTQ  OAB   O  O      0  -0.566  -2.6249   0.1881  -0.5477
 GTQ  OAD   O  OH1    0  -0.631  -1.2223   2.1419   0.0675
 GTQ  CAE   C  CR16   0  -0.355   2.2150   0.9676  -0.0254
 GTQ  CAF   C  CR16   0  -0.282   1.1295   1.8305   0.0152
 GTQ  CAG   C  CR16   0  -0.356   0.7505  -0.9239  -0.0112
 GTQ  CAH   C  C      0   0.385  -1.7566  -0.6342  -0.1115
 GTQ  CAI   C  CR6    0   0.429   2.0401  -0.4080  -0.0311
 GTQ  CAJ   C  CR6    0   0.271  -0.1696   1.3198   0.0275
 GTQ  CAK   C  CR6    0  -0.171  -0.3540  -0.0812   0.0004
 GTQ  HOAC  H  HOH1   0   0.465   3.0186  -1.9642  -0.5982
 GTQ  HOAD  H  HOH1   0   0.455  -1.9943   1.5154  -0.1854
 GTQ  HAE   H  HCR6   0   0.213   3.2064   1.3936  -0.0237
 GTQ  HAF   H  HCR6   0   0.269   1.2748   2.9022   0.0617
 GTQ  HAG   H  HCR6   0   0.253   0.5851  -1.9956  -0.0224
 GTQ  OAC   O  OH1    0  -0.674   3.1481  -1.2043  -0.0195

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   deloc     1.237  0.020  1.237
 GTQ  OAB  CAH   deloc     1.273  0.020  1.273
 GTQ  OAC  CAI   single    1.365  0.020  1.365
 GTQ  OAC  HOAC  single    0.850  0.020  0.980
 GTQ  CAJ  OAD   single    1.336  0.020  1.336
 GTQ  OAD  HOAD  single    0.850  0.020  0.980
 GTQ  CAI  CAE   aromatic  1.387  0.020  1.387
 GTQ  CAE  CAF   aromatic  1.387  0.020  1.387
 GTQ  CAE  HAE   single    0.930  0.020  1.080
 GTQ  CAJ  CAF   aromatic  1.396  0.020  1.396
 GTQ  CAF  HAF   single    0.930  0.020  1.080
 GTQ  CAG  CAK   aromatic  1.389  0.020  1.389
 GTQ  CAG  CAI   aromatic  1.389  0.020  1.389
 GTQ  CAG  HAG   single    0.930  0.020  1.080
 GTQ  CAH  CAK   single    1.512  0.020  1.512
 GTQ  CAK  CAJ   aromatic  1.413  0.020  1.413

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  HOAD  OAD  CAJ  102.11  3.000
 GTQ  HAE   CAE  CAI  120.50  3.000
 GTQ  HAE   CAE  CAF  118.25  3.000
 GTQ  CAI   CAE  CAF  121.23  3.000
 GTQ  HAF   CAF  CAJ  119.13  3.000
 GTQ  HAF   CAF  CAE  120.80  3.000
 GTQ  CAJ   CAF  CAE  120.06  3.000
 GTQ  HAG   CAG  CAK  118.58  3.000
 GTQ  HAG   CAG  CAI  120.56  3.000
 GTQ  CAK   CAG  CAI  120.86  3.000
 GTQ  CAK   CAH  OAB  114.95  3.000
 GTQ  CAK   CAH  OAA  120.08  3.000
 GTQ  OAB   CAH  OAA  124.47  3.000
 GTQ  CAG   CAI  CAE  119.04  3.000
 GTQ  CAG   CAI  OAC  122.48  3.000
 GTQ  CAE   CAI  OAC  118.45  3.000
 GTQ  CAK   CAJ  CAF  118.94  3.000
 GTQ  CAK   CAJ  OAD  120.51  3.000
 GTQ  CAF   CAJ  OAD  120.55  3.000
 GTQ  CAJ   CAK  CAH  119.02  3.000
 GTQ  CAJ   CAK  CAG  119.85  3.000
 GTQ  CAH   CAK  CAG  121.00  3.000
 GTQ  HOAC  OAC  CAI  110.24  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  Var_01    CAG  CAK  CAH  OAA   15.48  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

