# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 11:54:47 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: 2-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=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
 SAL  SAL  '2-hydroxybenzoic acid    '  ligand  15  10  .  2022-03-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SAL
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
 SAL  C1'  C  C      0   0.485   0.1598  -0.1204   1.6417
 SAL  O1'  O  O      0  -0.632  -1.0099  -0.1640   2.1402
 SAL  O2'  O  OC    -1  -0.553   1.2080  -0.1111   2.2923
 SAL  C1   C  CR6    0  -0.279   0.2240  -0.0768   0.1369
 SAL  C2   C  CR6    0   0.355  -0.9637  -0.0918  -0.6213
 SAL  C3   C  CR16   0  -0.354  -0.8907  -0.0504  -2.0175
 SAL  C4   C  CR16   0  -0.246   0.3395   0.0041  -2.6487
 SAL  C5   C  CR16   0  -0.284   1.5197   0.0197  -1.9093
 SAL  C6   C  CR16   0  -0.282   1.4469  -0.0212  -0.5268
 SAL  O2   O  OH1    0  -0.659  -2.1538  -0.1447  -0.0268
 SAL  H3   H  HCR6   0   0.250  -1.8054  -0.0622  -2.5980
 SAL  H4   H  HCR6   0   0.251   0.3782   0.0345  -3.7306
 SAL  H5   H  HCR6   0   0.243   2.4788   0.0641  -2.4082
 SAL  H6   H  HCR6   0   0.246   2.3547  -0.0096   0.0632
 SAL  HO2  H  HOH1   0   0.458  -1.9184  -0.1620   0.9706

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
 SAL  C1'  O1'  deloc     1.272  0.020  1.272
 SAL  C1'  O2'  deloc     1.234  0.020  1.234
 SAL  C1'  C1   single    1.507  0.020  1.507
 SAL  C1   C2   aromatic  1.409  0.020  1.409
 SAL  C1   C6   aromatic  1.392  0.020  1.392
 SAL  C2   C3   aromatic  1.399  0.020  1.399
 SAL  C2   O2   single    1.331  0.020  1.331
 SAL  C3   C4   aromatic  1.384  0.020  1.384
 SAL  C3   H3   single    0.930  0.020  1.080
 SAL  C4   C5   aromatic  1.393  0.020  1.393
 SAL  C4   H4   single    0.930  0.020  1.080
 SAL  C5   C6   aromatic  1.385  0.020  1.385
 SAL  C5   H5   single    0.930  0.020  1.080
 SAL  C6   H6   single    0.930  0.020  1.080
 SAL  O2   HO2  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
 SAL  C1   C1'  O2'  119.36  3.000
 SAL  C1   C1'  O1'  115.56  3.000
 SAL  O2'  C1'  O1'  125.08  3.000
 SAL  C6   C1   C2   118.96  3.000
 SAL  C6   C1   C1'  120.96  3.000
 SAL  C2   C1   C1'  120.08  3.000
 SAL  O2   C2   C3   119.58  3.000
 SAL  O2   C2   C1   120.90  3.000
 SAL  C3   C2   C1   119.52  3.000
 SAL  H3   C3   C4   120.44  3.000
 SAL  H3   C3   C2   119.37  3.000
 SAL  C4   C3   C2   120.19  3.000
 SAL  H4   C4   C5   119.99  3.000
 SAL  H4   C4   C3   119.24  3.000
 SAL  C5   C4   C3   120.77  3.000
 SAL  H5   C5   C6   120.53  3.000
 SAL  H5   C5   C4   120.45  3.000
 SAL  C6   C5   C4   119.02  3.000
 SAL  H6   C6   C5   119.97  3.000
 SAL  H6   C6   C1   118.49  3.000
 SAL  C5   C6   C1   121.54  3.000
 SAL  HO2  O2   C2   103.29  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
 SAL  CONST_01  C4  C3  C2   C1     0.00   0.0  0
 SAL  CONST_02  C4  C5  C6   C1     0.00   0.0  0
 SAL  CONST_03  C5  C6  C1   C2     0.00   0.0  0
 SAL  CONST_04  C5  C4  C3   C2     0.00   0.0  0
 SAL  CONST_05  C6  C1  C2   C3     0.00   0.0  0
 SAL  CONST_06  C6  C5  C4   C3     0.00   0.0  0
 SAL  CONST_07  C3  C2  C1   C1'  180.00   0.0  0
 SAL  CONST_08  C5  C6  C1   C1'  180.00   0.0  0
 SAL  CONST_09  O2  C2  C3   C4   180.00   0.0  0
 SAL  CONST_10  O2  C2  C1   C6   180.00   0.0  0
 SAL  CONST_11  H3  C3  C2   C1   180.00   0.0  0
 SAL  CONST_12  H5  C5  C6   C1   180.00   0.0  0
 SAL  CONST_13  H6  C6  C1   C2   180.00   0.0  0
 SAL  CONST_14  H4  C4  C3   C2   180.00   0.0  0
 SAL  Var_01    C2  C1  C1'  O1'   -0.29  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
 SAL  plan-1  C1'  0.020
 SAL  plan-1  C1   0.020
 SAL  plan-1  C2   0.020
 SAL  plan-1  C3   0.020
 SAL  plan-1  C4   0.020
 SAL  plan-1  C5   0.020
 SAL  plan-1  C6   0.020
 SAL  plan-1  O2   0.020
 SAL  plan-1  H3   0.020
 SAL  plan-1  H4   0.020
 SAL  plan-1  H5   0.020
 SAL  plan-1  H6   0.020
 SAL  plan-2  C1'  0.020
 SAL  plan-2  O1'  0.020
 SAL  plan-2  O2'  0.020
 SAL  plan-2  C1   0.020

