# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 06:19:31 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  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_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   0.574  3.8160  -2.3226   2.9595
 GRE  O1A   O  O     0  -0.420  4.0812  -2.0247   4.0950
 GRE  O2A   O  OH1   0  -0.639  4.4705  -3.3107   2.3260
 GRE  C1    C  CR6   0  -0.329  2.7915  -1.6919   2.1057
 GRE  C2    C  CR6   0   0.387  2.8231  -1.7778   0.6924
 GRE  C3    C  CR16  0  -0.369  1.8679  -1.1143  -0.0751
 GRE  C4    C  CR16  0  -0.220  0.8718  -0.3876   0.5457
 GRE  C5    C  CR16  0  -0.417  0.7994  -0.2998   1.9260
 GRE  C6    C  CR6   0   0.383  1.7532  -0.9425   2.7052
 GRE  O2    O  OH1   0  -0.624  3.7496  -2.4517   0.0060
 GRE  O6    O  OH1   0  -0.602  1.6928  -0.8876   4.0396
 GRE  HO2A  H  HOH1  0   0.497  5.1881  -3.6531   2.8816
 GRE  H3    H  HCR6  0   0.268  1.9163  -1.1850  -1.1536
 GRE  H4    H  HCR6  0   0.272  0.1287   0.1184  -0.0565
 GRE  H5    H  HCR6  0   0.275  0.0026   0.2616   2.3990
 GRE  HO2   H  HOH1  0   0.484  4.3209  -2.9571   0.6064
 GRE  HO6   H  HOH1  0   0.480  0.9149  -0.3850   4.3084

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   double    1.204  0.020  1.204
 GRE  C1A  O2A   single    1.344  0.020  1.344
 GRE  C1A  C1    single    1.475  0.020  1.475
 GRE  O2A  HO2A  single    0.850  0.020  0.980
 GRE  C1   C2    aromatic  1.416  0.020  1.416
 GRE  C1   C6    aromatic  1.414  0.020  1.414
 GRE  C2   C3    aromatic  1.393  0.020  1.393
 GRE  C2   O2    single    1.335  0.020  1.335
 GRE  C3   C4    aromatic  1.380  0.020  1.380
 GRE  C3   H3    single    0.930  0.020  1.080
 GRE  C4   C5    aromatic  1.385  0.020  1.385
 GRE  C4   H4    single    0.930  0.020  1.080
 GRE  C5   C6    aromatic  1.389  0.020  1.389
 GRE  C5   H5    single    0.930  0.020  1.080
 GRE  C6   O6    single    1.337  0.020  1.337
 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  112.32  3.000
 GRE  C1    C1A  O1A  126.39  3.000
 GRE  O2A   C1A  O1A  121.29  3.000
 GRE  HO2A  O2A  C1A  110.48  3.000
 GRE  C6    C1   C2   118.14  3.000
 GRE  C6    C1   C1A  119.42  3.000
 GRE  C2    C1   C1A  122.41  3.000
 GRE  O2    C2   C3   115.64  3.000
 GRE  O2    C2   C1   123.99  3.000
 GRE  C3    C2   C1   120.36  3.000
 GRE  H3    C3   C4   121.00  3.000
 GRE  H3    C3   C2   119.16  3.000
 GRE  C4    C3   C2   119.84  3.000
 GRE  H4    C4   C5   119.28  3.000
 GRE  H4    C4   C3   119.43  3.000
 GRE  C5    C4   C3   121.29  3.000
 GRE  H5    C5   C6   119.99  3.000
 GRE  H5    C5   C4   120.43  3.000
 GRE  C6    C5   C4   119.58  3.000
 GRE  O6    C6   C5   120.65  3.000
 GRE  O6    C6   C1   118.56  3.000
 GRE  C5    C6   C1   120.77  3.000
 GRE  HO2   O2   C2   110.68  3.000
 GRE  HO6   O6   C6   109.64  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  CONST_16  HO2A  O2A  C1A  C1   180.00   0.0  0
 GRE  Var_01    C2    C1   C1A  O1A  158.80  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
 GRE  plan-2  HO2A  0.020

