# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 11:34:50 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 2,3-dihydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(O)c1O
#
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
 DBH  DBH  '2,3-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_DBH
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
 DBH  O17   O  OC    -1  -0.553  -0.6718  -0.0307   2.8814
 DBH  C21   C  C      0   0.489   0.1620   0.0681   1.9776
 DBH  O9    O  O      0  -0.632   1.4197   0.1512   2.1513
 DBH  C18   C  CR6    0  -0.272  -0.3040   0.0969   0.5441
 DBH  C15   C  CR16   0  -0.316  -1.6622   0.0093   0.2286
 DBH  C12   C  CR16   0  -0.272  -2.0812   0.0378  -1.0856
 DBH  C3    C  CR6    0   0.285   0.6417   0.2147  -0.4830
 DBH  O3    O  OH1    0  -0.655   1.9473   0.3022  -0.2315
 DBH  C6    C  CR6    0   0.263   0.2082   0.2418  -1.8217
 DBH  C9    C  CR16   0  -0.381  -1.1411   0.1548  -2.1108
 DBH  O6    O  OH1    0  -0.634   1.1720   0.3529  -2.7656
 DBH  HC15  H  HCR6   0   0.242  -2.3824  -0.0804   1.0306
 DBH  HC12  H  HCR6   0   0.245  -3.1330  -0.0294  -1.3304
 DBH  HO3   H  HOH1   0   0.458   1.9827   0.2561   0.7935
 DBH  HC9   H  HCR6   0   0.264  -1.4682   0.1763  -3.1453
 DBH  HO6   H  HOH1   0   0.469   0.7701   0.3622  -3.6409

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
 DBH  O17  C21   deloc     1.234  0.020  1.234
 DBH  C21  O9    deloc     1.272  0.020  1.272
 DBH  C21  C18   single    1.508  0.020  1.508
 DBH  C18  C15   aromatic  1.397  0.020  1.397
 DBH  C18  C3    aromatic  1.401  0.020  1.401
 DBH  C15  C12   aromatic  1.380  0.020  1.380
 DBH  C15  HC15  single    0.930  0.020  1.080
 DBH  C12  C9    aromatic  1.396  0.020  1.396
 DBH  C12  HC12  single    0.930  0.020  1.080
 DBH  C3   O3    single    1.332  0.020  1.332
 DBH  C3   C6    aromatic  1.407  0.020  1.407
 DBH  O3   HO3   single    0.850  0.020  0.980
 DBH  C6   C9    aromatic  1.383  0.020  1.383
 DBH  C6   O6    single    1.354  0.020  1.354
 DBH  C9   HC9   single    0.930  0.020  1.080
 DBH  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
 DBH  C18   C21  O9   115.72  3.000
 DBH  C18   C21  O17  119.29  3.000
 DBH  O9    C21  O17  124.98  3.000
 DBH  C3    C18  C15  119.72  3.000
 DBH  C3    C18  C21  119.34  3.000
 DBH  C15   C18  C21  120.93  3.000
 DBH  HC15  C15  C12  120.38  3.000
 DBH  HC15  C15  C18  119.01  3.000
 DBH  C12   C15  C18  120.60  3.000
 DBH  HC12  C12  C9   119.58  3.000
 DBH  HC12  C12  C15  120.63  3.000
 DBH  C9    C12  C15  119.79  3.000
 DBH  C6    C3   O3   118.69  3.000
 DBH  C6    C3   C18  119.41  3.000
 DBH  O3    C3   C18  121.90  3.000
 DBH  HO3   O3   C3   102.67  3.000
 DBH  O6    C6   C9   123.65  3.000
 DBH  O6    C6   C3   116.46  3.000
 DBH  C9    C6   C3   119.89  3.000
 DBH  HC9   C9   C6   119.49  3.000
 DBH  HC9   C9   C12  119.92  3.000
 DBH  C6    C9   C12  120.59  3.000
 DBH  HO6   O6   C6   109.72  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
 DBH  CONST_01  C9    C12  C15  C18    0.00   0.0  0
 DBH  CONST_02  C9    C6   C3   C18    0.00   0.0  0
 DBH  CONST_03  C6    C3   C18  C15    0.00   0.0  0
 DBH  CONST_04  C6    C9   C12  C15    0.00   0.0  0
 DBH  CONST_05  C3    C18  C15  C12    0.00   0.0  0
 DBH  CONST_06  C3    C6   C9   C12    0.00   0.0  0
 DBH  CONST_07  C12   C15  C18  C21  180.00   0.0  0
 DBH  CONST_08  C6    C3   C18  C21  180.00   0.0  0
 DBH  CONST_09  O6    C6   C3   C18  180.00   0.0  0
 DBH  CONST_10  O3    C3   C18  C15  180.00   0.0  0
 DBH  CONST_11  O6    C6   C9   C12  180.00   0.0  0
 DBH  CONST_12  C9    C6   C3   O3   180.00   0.0  0
 DBH  CONST_13  HC12  C12  C15  C18  180.00   0.0  0
 DBH  CONST_14  HC9   C9   C12  C15  180.00   0.0  0
 DBH  CONST_15  HC15  C15  C18  C3   180.00   0.0  0
 DBH  Var_01    C15   C18  C21  O17   -0.20  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
 DBH  plan-1  C21   0.020
 DBH  plan-1  C18   0.020
 DBH  plan-1  C15   0.020
 DBH  plan-1  C12   0.020
 DBH  plan-1  C3    0.020
 DBH  plan-1  O3    0.020
 DBH  plan-1  C6    0.020
 DBH  plan-1  C9    0.020
 DBH  plan-1  O6    0.020
 DBH  plan-1  HC15  0.020
 DBH  plan-1  HC12  0.020
 DBH  plan-1  HC9   0.020
 DBH  plan-2  O17   0.020
 DBH  plan-2  C21   0.020
 DBH  plan-2  O9    0.020
 DBH  plan-2  C18   0.020

