# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 02:16:58 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  16  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 GRAND
;

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   0.395   0.2539   0.0020   2.0731
 DOB  O1'  O  O      0  -0.598  -0.7054  -0.5610   2.6494
 DOB  O2'  O  OC    -1  -0.722   1.2531   0.5051   2.6155
 DOB  C1   C  CR6    0  -0.150   0.1941   0.0379   0.5603
 DOB  C2   C  CR6    0   0.291  -1.0264   0.0600  -0.1276
 DOB  C3   C  CR16   0  -0.382  -1.0701  -0.0212  -1.5128
 DOB  C4   C  CR6    0   0.287   0.1119  -0.1014  -2.2437
 DOB  C5   C  CR16   0  -0.288   1.3364  -0.1097  -1.5813
 DOB  C6   C  CR16   0  -0.240   1.3575  -0.0353  -0.1965
 DOB  O2   O  OH1    0  -0.636  -2.2005   0.2184   0.5360
 DOB  O4   O  OH1    0  -0.654   0.0091  -0.1709  -3.5866
 DOB  H3   H  HCR6   0   0.273  -2.0251   0.0015  -2.0244
 DOB  H5   H  HCR6   0   0.241   2.2635  -0.1719  -2.1400
 DOB  H6   H  HCR6   0   0.269   2.3127  -0.0427   0.3130
 DOB  HO2  H  HOH1   0   0.459  -2.1690  -0.3411   1.3256
 DOB  HO4  H  HOH1   0   0.456   0.8830  -0.2594  -3.9819

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'  deloc     1.253  0.020  1.253
 DOB  C1'  O2'  deloc     1.243  0.020  1.243
 DOB  C1'  C1   single    1.514  0.020  1.514
 DOB  C1   C2   aromatic  1.401  0.020  1.401
 DOB  C1   C6   aromatic  1.390  0.020  1.390
 DOB  C2   C3   aromatic  1.388  0.020  1.388
 DOB  C2   O2   single    1.358  0.020  1.358
 DOB  C3   C4   aromatic  1.392  0.020  1.392
 DOB  C3   H3   single    0.930  0.020  1.080
 DOB  C4   C5   aromatic  1.392  0.020  1.392
 DOB  C4   O4   single    1.349  0.020  1.349
 DOB  C5   C6   aromatic  1.387  0.020  1.387
 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'  117.26  3.000
 DOB  C1   C1'  O1'  116.10  3.000
 DOB  O2'  C1'  O1'  126.63  3.000
 DOB  C6   C1   C2   117.55  3.000
 DOB  C6   C1   C1'  120.64  3.000
 DOB  C2   C1   C1'  121.69  3.000
 DOB  O2   C2   C3   117.86  3.000
 DOB  O2   C2   C1   120.99  3.000
 DOB  C3   C2   C1   121.09  3.000
 DOB  H3   C3   C4   120.11  3.000
 DOB  H3   C3   C2   119.84  3.000
 DOB  C4   C3   C2   120.03  3.000
 DOB  O4   C4   C5   122.72  3.000
 DOB  O4   C4   C3   117.46  3.000
 DOB  C5   C4   C3   119.83  3.000
 DOB  H5   C5   C6   120.30  3.000
 DOB  H5   C5   C4   120.48  3.000
 DOB  C6   C5   C4   119.22  3.000
 DOB  H6   C6   C5   118.88  3.000
 DOB  H6   C6   C1   118.86  3.000
 DOB  C5   C6   C1   122.26  3.000
 DOB  HO2  O2   C2   107.64  3.000
 DOB  HO4  O4   C4   110.13  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  Var_01    C2  C1  C1'  O1'   29.50  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

