# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 08:20:48 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 3,4-dihydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(O)c(O)c1
#
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
 DHB  DHB  '3,4-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_DHB
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
 DHB  C1   C  CR6    0  -0.208   0.1039   0.0175   0.8934
 DHB  C2   C  CR16   0  -0.245  -0.9502  -0.0271  -0.0142
 DHB  C3   C  CR6    0   0.227  -0.7254  -0.0365  -1.3840
 DHB  O3   O  OH1    0  -0.708  -1.7571  -0.0452  -2.2755
 DHB  C4   C  CR6    0   0.310   0.5844   0.0065  -1.8701
 DHB  O4   O  OH1    0  -0.644   0.8202   0.0419  -3.2149
 DHB  C5   C  CR16   0  -0.353   1.6394   0.0633  -0.9683
 DHB  C6   C  CR16   0  -0.199   1.4035   0.0685   0.3985
 DHB  C    C  C      0   0.336  -0.1684   0.0213   2.3920
 DHB  O1   O  O      0  -0.460  -1.3630  -0.0278   2.7441
 DHB  O2   O  OC    -1  -0.689   0.8278   0.0537   3.1399
 DHB  H2   H  HCR6   0   0.249  -1.9686  -0.0558   0.3545
 DHB  HO3  H  HOH1   0   0.455  -2.3161  -0.8154  -2.1265
 DHB  HO4  H  HOH1   0   0.446   0.7934  -0.8518  -3.5746
 DHB  H5   H  HCR6   0   0.227   2.6530   0.1029  -1.3497
 DHB  H6   H  HCR6   0   0.254   2.2385   0.1118   1.0846

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
 DHB  C1  C2   aromatic  1.392  0.020  1.392
 DHB  C1  C6   aromatic  1.392  0.020  1.392
 DHB  C1  C    single    1.523  0.020  1.523
 DHB  C2  C3   aromatic  1.388  0.020  1.388
 DHB  C2  H2   single    0.930  0.020  1.080
 DHB  C3  O3   single    1.364  0.020  1.364
 DHB  C3  C4   aromatic  1.398  0.020  1.398
 DHB  O3  HO3  single    0.850  0.020  0.980
 DHB  C4  O4   single    1.366  0.020  1.366
 DHB  C4  C5   aromatic  1.389  0.020  1.389
 DHB  O4  HO4  single    0.850  0.020  0.980
 DHB  C5  C6   aromatic  1.387  0.020  1.387
 DHB  C5  H5   single    0.930  0.020  1.080
 DHB  C6  H6   single    0.930  0.020  1.080
 DHB  C   O1   deloc     1.246  0.020  1.246
 DHB  C   O2   deloc     1.246  0.020  1.246

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
 DHB  C    C1  C6  121.12  3.000
 DHB  C    C1  C2  120.42  3.000
 DHB  C6   C1  C2  118.46  3.000
 DHB  H2   C2  C3  119.20  3.000
 DHB  H2   C2  C1  119.40  3.000
 DHB  C3   C2  C1  121.41  3.000
 DHB  C4   C3  O3  118.81  3.000
 DHB  C4   C3  C2  119.65  3.000
 DHB  O3   C3  C2  121.51  3.000
 DHB  HO3  O3  C3  110.06  3.000
 DHB  C5   C4  O4  120.47  3.000
 DHB  C5   C4  C3  119.16  3.000
 DHB  O4   C4  C3  120.33  3.000
 DHB  HO4  O4  C4  109.79  3.000
 DHB  H5   C5  C6  120.38  3.000
 DHB  H5   C5  C4  118.91  3.000
 DHB  C6   C5  C4  120.71  3.000
 DHB  H6   C6  C5  119.60  3.000
 DHB  H6   C6  C1  119.79  3.000
 DHB  C5   C6  C1  120.61  3.000
 DHB  O2   C   O1  126.70  3.000
 DHB  O2   C   C1  116.60  3.000
 DHB  O1   C   C1  116.69  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
 DHB  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 DHB  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 DHB  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 DHB  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 DHB  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 DHB  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 DHB  CONST_07  O3  C3  C2  C1  180.00   0.0  0
 DHB  CONST_08  O4  C4  C3  C2  180.00   0.0  0
 DHB  CONST_09  C   C1  C2  C3  180.00   0.0  0
 DHB  CONST_10  C5  C4  C3  O3  180.00   0.0  0
 DHB  CONST_11  C6  C5  C4  O4  180.00   0.0  0
 DHB  CONST_12  C   C1  C6  C5  180.00   0.0  0
 DHB  CONST_13  H5  C5  C6  C1  180.00   0.0  0
 DHB  CONST_14  H6  C6  C1  C2  180.00   0.0  0
 DHB  CONST_15  H2  C2  C3  C4  180.00   0.0  0
 DHB  Var_01    O1  C   C1  C2    0.56  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
 DHB  plan-1  C1  0.020
 DHB  plan-1  C2  0.020
 DHB  plan-1  C3  0.020
 DHB  plan-1  O3  0.020
 DHB  plan-1  C4  0.020
 DHB  plan-1  O4  0.020
 DHB  plan-1  C5  0.020
 DHB  plan-1  C6  0.020
 DHB  plan-1  C   0.020
 DHB  plan-1  H2  0.020
 DHB  plan-1  H5  0.020
 DHB  plan-1  H6  0.020
 DHB  plan-2  C1  0.020
 DHB  plan-2  C   0.020
 DHB  plan-2  O1  0.020
 DHB  plan-2  O2  0.020

