# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 18:52:15 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 3-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(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
 3HB  3HB  '3-hydroxybenzoic acid    '  ligand  15  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3HB
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
 3HB  C1'  C  C      0   0.398   2.0343  -0.2937  -0.0677
 3HB  O1'  O  O      0  -0.592   2.2796  -1.5152  -0.0889
 3HB  O2'  O  OC    -1  -0.594   2.8657   0.6340  -0.0832
 3HB  C1   C  CR6    0  -0.088   0.5633   0.1090  -0.0163
 3HB  C2   C  CR16   0  -0.382  -0.4235  -0.8682   0.0354
 3HB  C3   C  CR6    0   0.367  -1.7696  -0.5178   0.0848
 3HB  C4   C  CR16   0  -0.390  -2.1369   0.8252   0.0802
 3HB  C5   C  CR16   0  -0.233  -1.1500   1.8006   0.0274
 3HB  C6   C  CR16   0  -0.320   0.1914   1.4524  -0.0197
 3HB  O3   O  OH1    0  -0.639  -2.6781  -1.5177   0.1342
 3HB  H2   H  HCR6   0   0.248  -0.1438  -1.9143   0.0358
 3HB  H4   H  HCR6   0   0.265  -3.1833   1.1086   0.1180
 3HB  H5   H  HCR6   0   0.251  -1.4392   2.8443   0.0239
 3HB  H6   H  HCR6   0   0.239   0.9517   2.2197  -0.0589
 3HB  HO3  H  HOH1   0   0.471  -3.5703  -1.1558   0.1627

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
 3HB  C1'  O1'  deloc     1.246  0.020  1.246
 3HB  C1'  O2'  deloc     1.246  0.020  1.246
 3HB  C1'  C1   single    1.526  0.020  1.526
 3HB  C1   C2   aromatic  1.390  0.020  1.390
 3HB  C1   C6   aromatic  1.394  0.020  1.394
 3HB  C2   C3   aromatic  1.392  0.020  1.392
 3HB  C2   H2   single    0.930  0.020  1.080
 3HB  C3   C4   aromatic  1.392  0.020  1.392
 3HB  C3   O3   single    1.352  0.020  1.352
 3HB  C4   C5   aromatic  1.389  0.020  1.389
 3HB  C4   H4   single    0.930  0.020  1.080
 3HB  C5   C6   aromatic  1.387  0.020  1.387
 3HB  C5   H5   single    0.930  0.020  1.080
 3HB  C6   H6   single    0.930  0.020  1.080
 3HB  O3   HO3  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
 3HB  C1   C1'  O2'  116.56  3.000
 3HB  C1   C1'  O1'  116.68  3.000
 3HB  O2'  C1'  O1'  126.76  3.000
 3HB  C6   C1   C2   119.23  3.000
 3HB  C6   C1   C1'  120.76  3.000
 3HB  C2   C1   C1'  120.01  3.000
 3HB  H2   C2   C3   119.54  3.000
 3HB  H2   C2   C1   119.73  3.000
 3HB  C3   C2   C1   120.73  3.000
 3HB  O3   C3   C4   122.43  3.000
 3HB  O3   C3   C2   117.71  3.000
 3HB  C4   C3   C2   119.86  3.000
 3HB  H4   C4   C5   120.22  3.000
 3HB  H4   C4   C3   120.42  3.000
 3HB  C5   C4   C3   119.35  3.000
 3HB  H5   C5   C6   120.02  3.000
 3HB  H5   C5   C4   119.16  3.000
 3HB  C6   C5   C4   120.82  3.000
 3HB  H6   C6   C5   120.22  3.000
 3HB  H6   C6   C1   119.77  3.000
 3HB  C5   C6   C1   120.01  3.000
 3HB  HO3  O3   C3   110.22  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
 3HB  CONST_01  C4  C3  C2   C1     0.00   0.0  0
 3HB  CONST_02  C4  C5  C6   C1     0.00   0.0  0
 3HB  CONST_03  C5  C6  C1   C2     0.00   0.0  0
 3HB  CONST_04  C5  C4  C3   C2     0.00   0.0  0
 3HB  CONST_05  C6  C1  C2   C3     0.00   0.0  0
 3HB  CONST_06  C6  C5  C4   C3     0.00   0.0  0
 3HB  CONST_07  C3  C2  C1   C1'  180.00   0.0  0
 3HB  CONST_08  C5  C6  C1   C1'  180.00   0.0  0
 3HB  CONST_09  O3  C3  C2   C1   180.00   0.0  0
 3HB  CONST_10  O3  C3  C4   C5   180.00   0.0  0
 3HB  CONST_11  H5  C5  C6   C1   180.00   0.0  0
 3HB  CONST_12  H6  C6  C1   C2   180.00   0.0  0
 3HB  CONST_13  H4  C4  C3   C2   180.00   0.0  0
 3HB  CONST_14  H2  C2  C3   C4   180.00   0.0  0
 3HB  Var_01    C2  C1  C1'  O1'    1.47  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
 3HB  plan-1  C1'  0.020
 3HB  plan-1  C1   0.020
 3HB  plan-1  C2   0.020
 3HB  plan-1  C3   0.020
 3HB  plan-1  C4   0.020
 3HB  plan-1  C5   0.020
 3HB  plan-1  C6   0.020
 3HB  plan-1  O3   0.020
 3HB  plan-1  H2   0.020
 3HB  plan-1  H4   0.020
 3HB  plan-1  H5   0.020
 3HB  plan-1  H6   0.020
 3HB  plan-2  C1'  0.020
 3HB  plan-2  O1'  0.020
 3HB  plan-2  O2'  0.020
 3HB  plan-2  C1   0.020

