# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 10:55:39 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 2,4-dihydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(O)cc1O
#
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
 DOB  DOB  '2,4-dihydroxybenzoic acid'  ligand  17  11  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DOB
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
 DOB  C1'   C  C     0   0.588   0.2159  -0.0353   2.0132
 DOB  O1'   O  O     0  -0.495  -0.7949  -0.0449   2.7034
 DOB  O2'   O  OH1   0  -0.585   1.4241   0.0072   2.5431
 DOB  C1    C  CR6   0  -0.256   0.1907  -0.0715   0.5550
 DOB  C2    C  CR6   0   0.390  -1.0537  -0.1256  -0.1121
 DOB  C3    C  CR16  0  -0.433  -1.0960  -0.1638  -1.5016
 DOB  C4    C  CR6   0   0.388   0.0809  -0.1484  -2.2359
 DOB  C5    C  CR16  0  -0.398   1.3229  -0.0940  -1.5880
 DOB  C6    C  CR16  0  -0.242   1.3603  -0.0565  -0.2146
 DOB  O2    O  OH1   0  -0.625  -2.2140  -0.1434   0.5395
 DOB  O4    O  OH1   0  -0.615  -0.0236  -0.1878  -3.5685
 DOB  HO2'  H  HOH1  0   0.491   1.3620   0.0271   3.5097
 DOB  H3    H  HCR6  0   0.278  -2.0529  -0.2070  -2.0069
 DOB  H5    H  HCR6  0   0.279   2.2421  -0.0819  -2.1607
 DOB  H6    H  HCR6  0   0.277   2.3237  -0.0144   0.2747
 DOB  HO2   H  HOH1  0   0.477  -2.0215  -0.1138   1.5016
 DOB  HO4   H  HOH1  0   0.482   0.8485  -0.1728  -3.9798

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
 DOB  C1'  O1'   double    1.224  0.020  1.224
 DOB  C1'  O2'   single    1.320  0.020  1.320
 DOB  C1'  C1    single    1.459  0.020  1.459
 DOB  O2'  HO2'  single    0.850  0.020  0.980
 DOB  C1   C2    aromatic  1.413  0.020  1.413
 DOB  C1   C6    aromatic  1.400  0.020  1.400
 DOB  C2   C3    aromatic  1.391  0.020  1.391
 DOB  C2   O2    single    1.331  0.020  1.331
 DOB  C3   C4    aromatic  1.387  0.020  1.387
 DOB  C3   H3    single    0.930  0.020  1.080
 DOB  C4   C5    aromatic  1.402  0.020  1.402
 DOB  C4   O4    single    1.337  0.020  1.337
 DOB  C5   C6    aromatic  1.374  0.020  1.374
 DOB  C5   H5    single    0.930  0.020  1.080
 DOB  C6   H6    single    0.930  0.020  1.080
 DOB  O2   HO2   single    0.850  0.020  0.980
 DOB  O4   HO4   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
 DOB  C1    C1'  O2'  114.70  3.000
 DOB  C1    C1'  O1'  123.31  3.000
 DOB  O2'   C1'  O1'  121.99  3.000
 DOB  HO2'  O2'  C1'  110.03  3.000
 DOB  C6    C1   C2   118.46  3.000
 DOB  C6    C1   C1'  122.32  3.000
 DOB  C2    C1   C1'  119.22  3.000
 DOB  O2    C2   C3   117.54  3.000
 DOB  O2    C2   C1   122.49  3.000
 DOB  C3    C2   C1   119.97  3.000
 DOB  H3    C3   C4   120.21  3.000
 DOB  H3    C3   C2   119.61  3.000
 DOB  C4    C3   C2   120.18  3.000
 DOB  O4    C4   C5   122.07  3.000
 DOB  O4    C4   C3   117.44  3.000
 DOB  C5    C4   C3   120.49  3.000
 DOB  H5    C5   C6   120.33  3.000
 DOB  H5    C5   C4   120.53  3.000
 DOB  C6    C5   C4   119.14  3.000
 DOB  H6    C6   C5   118.52  3.000
 DOB  H6    C6   C1   119.73  3.000
 DOB  C5    C6   C1   121.75  3.000
 DOB  HO2   O2   C2   107.98  3.000
 DOB  HO4   O4   C4   110.72  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
 DOB  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 DOB  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 DOB  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 DOB  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 DOB  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 DOB  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 DOB  CONST_07  C3    C2   C1   C1'  180.00   0.0  0
 DOB  CONST_08  C5    C6   C1   C1'  180.00   0.0  0
 DOB  CONST_09  O4    C4   C3   C2   180.00   0.0  0
 DOB  CONST_10  O2    C2   C3   C4   180.00   0.0  0
 DOB  CONST_11  O2    C2   C1   C6   180.00   0.0  0
 DOB  CONST_12  O4    C4   C5   C6   180.00   0.0  0
 DOB  CONST_13  H3    C3   C2   C1   180.00   0.0  0
 DOB  CONST_14  H5    C5   C6   C1   180.00   0.0  0
 DOB  CONST_15  H6    C6   C1   C2   180.00   0.0  0
 DOB  CONST_16  HO2'  O2'  C1'  C1   180.00   0.0  0
 DOB  Var_01    C2    C1   C1'  O1'   -0.25  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
 DOB  plan-1  C1'   0.020
 DOB  plan-1  C1    0.020
 DOB  plan-1  C2    0.020
 DOB  plan-1  C3    0.020
 DOB  plan-1  C4    0.020
 DOB  plan-1  C5    0.020
 DOB  plan-1  C6    0.020
 DOB  plan-1  O2    0.020
 DOB  plan-1  O4    0.020
 DOB  plan-1  H3    0.020
 DOB  plan-1  H5    0.020
 DOB  plan-1  H6    0.020
 DOB  plan-2  C1'   0.020
 DOB  plan-2  O1'   0.020
 DOB  plan-2  O2'   0.020
 DOB  plan-2  C1    0.020
 DOB  plan-2  HO2'  0.020

