# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 11:36:43 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 2,6-dihydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1c(O)cccc1O
#
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
 GRE  GRE  '2,6-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_GRE
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
 GRE  C1A  C  C      0   0.503   3.9841  -2.3327   2.7736
 GRE  O1A  O  O      0  -0.643   4.9248  -2.7772   2.0289
 GRE  O2A  O  OC    -1  -0.538   3.9790  -2.4361   3.9990
 GRE  C1   C  CR6    0  -0.402   2.8543  -1.6547   2.0400
 GRE  C2   C  CR6    0   0.382   2.9229  -1.5537   0.6260
 GRE  C3   C  CR16   0  -0.389   1.9034  -0.9291  -0.1001
 GRE  C4   C  CR16   0  -0.231   0.8158  -0.4061   0.5708
 GRE  C5   C  CR16   0  -0.438   0.7166  -0.4897   1.9509
 GRE  C6   C  CR6    0   0.346   1.7286  -1.1099   2.6829
 GRE  O2   O  OH1    0  -0.663   3.9589  -2.0531  -0.0309
 GRE  O6   O  OH1    0  -0.611   1.6250  -1.1876   4.0217
 GRE  H3   H  HCR6   0   0.244   1.9801  -0.8637  -1.1780
 GRE  H4   H  HCR6   0   0.254   0.0240   0.0785   0.0132
 GRE  H5   H  HCR6   0   0.257  -0.1439  -0.0731   2.4616
 GRE  HO2  H  HOH1   0   0.460   4.5538  -2.4506   0.7370
 GRE  HO6  H  HOH1   0   0.468   0.8006  -0.7702   4.2967

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
 GRE  C1A  O1A  deloc     1.280  0.020  1.280
 GRE  C1A  O2A  deloc     1.230  0.020  1.230
 GRE  C1A  C1   single    1.508  0.020  1.508
 GRE  C1   C2   aromatic  1.419  0.020  1.419
 GRE  C1   C6   aromatic  1.406  0.020  1.406
 GRE  C2   C3   aromatic  1.399  0.020  1.399
 GRE  C2   O2   single    1.324  0.020  1.324
 GRE  C3   C4   aromatic  1.381  0.020  1.381
 GRE  C3   H3   single    0.930  0.020  1.080
 GRE  C4   C5   aromatic  1.386  0.020  1.386
 GRE  C4   H4   single    0.930  0.020  1.080
 GRE  C5   C6   aromatic  1.394  0.020  1.394
 GRE  C5   H5   single    0.930  0.020  1.080
 GRE  C6   O6   single    1.345  0.020  1.345
 GRE  O2   HO2  single    0.850  0.020  0.980
 GRE  O6   HO6  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
 GRE  C1   C1A  O2A  121.29  3.000
 GRE  C1   C1A  O1A  115.08  3.000
 GRE  O2A  C1A  O1A  123.63  3.000
 GRE  C6   C1   C2   117.82  3.000
 GRE  C6   C1   C1A  123.47  3.000
 GRE  C2   C1   C1A  118.71  3.000
 GRE  O2   C2   C3   118.75  3.000
 GRE  O2   C2   C1   120.34  3.000
 GRE  C3   C2   C1   120.91  3.000
 GRE  H3   C3   C4   121.11  3.000
 GRE  H3   C3   C2   119.48  3.000
 GRE  C4   C3   C2   119.41  3.000
 GRE  H4   C4   C5   119.16  3.000
 GRE  H4   C4   C3   119.69  3.000
 GRE  C5   C4   C3   121.15  3.000
 GRE  H5   C5   C6   119.98  3.000
 GRE  H5   C5   C4   120.18  3.000
 GRE  C6   C5   C4   119.84  3.000
 GRE  O6   C6   C5   119.49  3.000
 GRE  O6   C6   C1   119.62  3.000
 GRE  C5   C6   C1   120.88  3.000
 GRE  HO2  O2   C2   102.90  3.000
 GRE  HO6  O6   C6   108.95  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
 GRE  CONST_01  C4  C3  C2   C1     0.00   0.0  0
 GRE  CONST_02  C4  C5  C6   C1     0.00   0.0  0
 GRE  CONST_03  C5  C6  C1   C2     0.00   0.0  0
 GRE  CONST_04  C5  C4  C3   C2     0.00   0.0  0
 GRE  CONST_05  C6  C1  C2   C3     0.00   0.0  0
 GRE  CONST_06  C6  C5  C4   C3     0.00   0.0  0
 GRE  CONST_07  C3  C2  C1   C1A  180.00   0.0  0
 GRE  CONST_08  C5  C6  C1   C1A  180.00   0.0  0
 GRE  CONST_09  O6  C6  C1   C2   180.00   0.0  0
 GRE  CONST_10  O2  C2  C3   C4   180.00   0.0  0
 GRE  CONST_11  O6  C6  C5   C4   180.00   0.0  0
 GRE  CONST_12  O2  C2  C1   C6   180.00   0.0  0
 GRE  CONST_13  H3  C3  C2   C1   180.00   0.0  0
 GRE  CONST_14  H5  C5  C6   C1   180.00   0.0  0
 GRE  CONST_15  H4  C4  C3   C2   180.00   0.0  0
 GRE  Var_01    C2  C1  C1A  O1A   -0.52  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
 GRE  plan-1  C1A  0.020
 GRE  plan-1  C1   0.020
 GRE  plan-1  C2   0.020
 GRE  plan-1  C3   0.020
 GRE  plan-1  C4   0.020
 GRE  plan-1  C5   0.020
 GRE  plan-1  C6   0.020
 GRE  plan-1  O2   0.020
 GRE  plan-1  O6   0.020
 GRE  plan-1  H3   0.020
 GRE  plan-1  H4   0.020
 GRE  plan-1  H5   0.020
 GRE  plan-2  C1A  0.020
 GRE  plan-2  O1A  0.020
 GRE  plan-2  O2A  0.020
 GRE  plan-2  C1   0.020

