# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 22:35:43 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 2-hydroxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccccc1O
#
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
 OHB  OHB  '2-hydroxybenzamide       '  ligand  17  10  .  2021-08-17  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OHB
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
 OHB  O   O  O     0  -0.536  -2.1916  -0.9358  -0.1352
 OHB  C   C  C     0   0.578  -1.6198   0.1659  -0.0958
 OHB  N   N  NH2   0  -0.814  -2.3212   1.2979  -0.0833
 OHB  C1  C  CR6   0  -0.189  -0.1392   0.2381  -0.0623
 OHB  C6  C  CR6   0   0.362   0.5911  -0.9685  -0.0887
 OHB  O1  O  OH1   0  -0.634   0.0031  -2.1615  -0.1438
 OHB  C5  C  CR16  0  -0.340   1.9884  -0.9283  -0.0572
 OHB  C4  C  CR16  0  -0.237   2.6515   0.2799   0.0009
 OHB  C3  C  CR16  0  -0.270   1.9426   1.4796   0.0299
 OHB  C2  C  CR16  0  -0.279   0.5639   1.4466  -0.0015
 OHB  H1  H  HNH2  0   0.413  -3.3272   1.2578  -0.1030
 OHB  H2  H  HNH2  0   0.422  -1.9038   2.2106  -0.0584
 OHB  H3  H  HOH1  0   0.475  -0.9746  -1.9906  -0.1518
 OHB  H4  H  HCR6  0   0.268   2.5403  -1.8595  -0.0791
 OHB  H5  H  HCR6  0   0.266   3.7334   0.2906   0.0246
 OHB  H6  H  HCR6  0   0.262   2.4636   2.4257   0.0775
 OHB  H7  H  HCR6  0   0.252   0.0349   2.3909   0.0244

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
 OHB  N   C   single    1.332  0.020  1.332
 OHB  C   O   double    1.242  0.020  1.242
 OHB  C   C1  single    1.483  0.020  1.483
 OHB  O1  C6  single    1.331  0.020  1.331
 OHB  C1  C6  aromatic  1.411  0.020  1.411
 OHB  C1  C2  aromatic  1.399  0.020  1.399
 OHB  C6  C5  aromatic  1.398  0.020  1.398
 OHB  C2  C3  aromatic  1.380  0.020  1.380
 OHB  C5  C4  aromatic  1.379  0.020  1.379
 OHB  C3  C4  aromatic  1.394  0.020  1.394
 OHB  N   H1  single    0.860  0.020  1.020
 OHB  N   H2  single    0.860  0.020  1.020
 OHB  O1  H3  single    0.850  0.020  0.980
 OHB  C5  H4  single    0.930  0.020  1.080
 OHB  C4  H5  single    0.930  0.020  1.080
 OHB  C3  H6  single    0.930  0.020  1.080
 OHB  C2  H7  single    0.930  0.020  1.080

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
 OHB  C1  C   N   118.96  3.000
 OHB  C1  C   O   120.25  3.000
 OHB  N   C   O   120.79  3.000
 OHB  H2  N   H1  116.88  3.000
 OHB  H2  N   C   123.65  3.000
 OHB  H1  N   C   119.47  3.000
 OHB  C2  C1  C6  118.65  3.000
 OHB  C2  C1  C   123.01  3.000
 OHB  C6  C1  C   118.35  3.000
 OHB  C5  C6  O1  117.91  3.000
 OHB  C5  C6  C1  119.49  3.000
 OHB  O1  C6  C1  122.60  3.000
 OHB  H3  O1  C6  106.33  3.000
 OHB  H4  C5  C4  120.61  3.000
 OHB  H4  C5  C6  118.97  3.000
 OHB  C4  C5  C6  120.43  3.000
 OHB  H5  C4  C3  119.97  3.000
 OHB  H5  C4  C5  119.34  3.000
 OHB  C3  C4  C5  120.69  3.000
 OHB  H6  C3  C2  120.24  3.000
 OHB  H6  C3  C4  120.61  3.000
 OHB  C2  C3  C4  119.15  3.000
 OHB  H7  C2  C3  117.83  3.000
 OHB  H7  C2  C1  120.58  3.000
 OHB  C3  C2  C1  121.59  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
 OHB  CONST_01  C4  C5  C6  C1    0.00   0.0  0
 OHB  CONST_02  C4  C3  C2  C1    0.00   0.0  0
 OHB  CONST_03  C3  C2  C1  C6    0.00   0.0  0
 OHB  CONST_04  C3  C4  C5  C6    0.00   0.0  0
 OHB  CONST_05  C2  C1  C6  C5    0.00   0.0  0
 OHB  CONST_06  C2  C3  C4  C5    0.00   0.0  0
 OHB  CONST_07  C5  C6  C1  C   180.00   0.0  0
 OHB  CONST_08  C3  C2  C1  C   180.00   0.0  0
 OHB  CONST_09  C2  C1  C6  O1  180.00   0.0  0
 OHB  CONST_10  C4  C5  C6  O1  180.00   0.0  0
 OHB  CONST_11  H4  C5  C6  C1  180.00   0.0  0
 OHB  CONST_12  H6  C3  C2  C1  180.00   0.0  0
 OHB  CONST_13  H7  C2  C1  C6  180.00   0.0  0
 OHB  CONST_14  H5  C4  C5  C6  180.00   0.0  0
 OHB  CONST_15  H1  N   C   C1  180.00   0.0  0
 OHB  CONST_16  H2  N   C   C1    0.00   0.0  0
 OHB  Var_01    C6  C1  C   O     0.57  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
 OHB  plan-1  C   0.020
 OHB  plan-1  C1  0.020
 OHB  plan-1  C6  0.020
 OHB  plan-1  O1  0.020
 OHB  plan-1  C5  0.020
 OHB  plan-1  C4  0.020
 OHB  plan-1  C3  0.020
 OHB  plan-1  C2  0.020
 OHB  plan-1  H4  0.020
 OHB  plan-1  H5  0.020
 OHB  plan-1  H6  0.020
 OHB  plan-1  H7  0.020
 OHB  plan-2  O   0.020
 OHB  plan-2  C   0.020
 OHB  plan-2  N   0.020
 OHB  plan-2  C1  0.020
 OHB  plan-2  H1  0.020
 OHB  plan-2  H2  0.020

