# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 13:20:26 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: N,2-dihydroxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=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
 SHA  SHA  'N,2-dihydroxybenzamide   '  ligand  18  11  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SHA
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
 SHA  C1   C  CR6   0  -0.208   0.2083  -0.0654  -0.2011
 SHA  C2   C  CR16  0  -0.285   1.5283  -0.0424  -0.6657
 SHA  C3   C  CR16  0  -0.269   1.8163   0.0122  -2.0136
 SHA  C4   C  CR16  0  -0.235   0.7682   0.0425  -2.9317
 SHA  C5   C  CR16  0  -0.338  -0.5430   0.0021  -2.5048
 SHA  C6   C  CR6   0   0.363  -0.8422  -0.0664  -1.1410
 SHA  O6   O  OH1   0  -0.631  -2.1255  -0.1256  -0.7873
 SHA  C7   C  C     0   0.590  -0.1413  -0.1025   1.2367
 SHA  O7   O  O     0  -0.511  -1.2953  -0.3215   1.6131
 SHA  N8   N  NH1   0  -0.388   0.8605   0.0927   2.1114
 SHA  O9   O  OH1   0  -0.533   0.5553   0.2256   3.4316
 SHA  H2   H  HCR6  0   0.262   2.3559  -0.0872   0.0298
 SHA  H3   H  HCR6  0   0.263   2.8440   0.0255  -2.3490
 SHA  H4   H  HCR6  0   0.267   0.9787   0.0883  -3.9924
 SHA  H5   H  HCR6  0   0.270  -1.3572   0.0132  -3.2181
 SHA  HO6  H  HOH1  0   0.477  -2.1515  -0.2312   0.1939
 SHA  HN8  H  HNH1  0   0.426   1.7250   0.5424   1.8478
 SHA  HO9  H  HOH1  0   0.482   0.8039  -0.6110   3.8456

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
 SHA  C1  C2   aromatic  1.400  0.020  1.400
 SHA  C1  C6   aromatic  1.410  0.020  1.410
 SHA  C1  C7   single    1.480  0.020  1.480
 SHA  C2  C3   aromatic  1.379  0.020  1.379
 SHA  C2  H2   single    0.930  0.020  1.080
 SHA  C3  C4   aromatic  1.394  0.020  1.394
 SHA  C3  H3   single    0.930  0.020  1.080
 SHA  C4  C5   aromatic  1.380  0.020  1.380
 SHA  C4  H4   single    0.930  0.020  1.080
 SHA  C5  C6   aromatic  1.398  0.020  1.398
 SHA  C5  H5   single    0.930  0.020  1.080
 SHA  C6  O6   single    1.332  0.020  1.332
 SHA  O6  HO6  single    0.850  0.020  0.980
 SHA  C7  O7   double    1.233  0.020  1.233
 SHA  C7  N8   single    1.344  0.020  1.344
 SHA  N8  O9   single    1.361  0.020  1.361
 SHA  N8  HN8  single    0.890  0.020  1.040
 SHA  O9  HO9  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
 SHA  C7   C1  C6  118.14  3.000
 SHA  C7   C1  C2  123.06  3.000
 SHA  C6   C1  C2  118.79  3.000
 SHA  H2   C2  C3  118.04  3.000
 SHA  H2   C2  C1  120.49  3.000
 SHA  C3   C2  C1  121.46  3.000
 SHA  H3   C3  C4  120.68  3.000
 SHA  H3   C3  C2  120.14  3.000
 SHA  C4   C3  C2  119.18  3.000
 SHA  H4   C4  C5  119.30  3.000
 SHA  H4   C4  C3  120.01  3.000
 SHA  C5   C4  C3  120.68  3.000
 SHA  H5   C5  C6  118.84  3.000
 SHA  H5   C5  C4  120.71  3.000
 SHA  C6   C5  C4  120.45  3.000
 SHA  O6   C6  C5  117.86  3.000
 SHA  O6   C6  C1  122.73  3.000
 SHA  C5   C6  C1  119.41  3.000
 SHA  HO6  O6  C6  107.10  3.000
 SHA  N8   C7  O7  121.64  3.000
 SHA  N8   C7  C1  116.90  3.000
 SHA  O7   C7  C1  121.46  3.000
 SHA  HN8  N8  O9  113.69  3.000
 SHA  HN8  N8  C7  122.22  3.000
 SHA  O9   N8  C7  118.56  3.000
 SHA  HO9  O9  N8  105.87  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
 SHA  CONST_01  C4  C3  C2  C1     0.00   0.0  0
 SHA  CONST_02  C4  C5  C6  C1     0.00   0.0  0
 SHA  CONST_03  C5  C6  C1  C2     0.00   0.0  0
 SHA  CONST_04  C5  C4  C3  C2     0.00   0.0  0
 SHA  CONST_05  C6  C1  C2  C3     0.00   0.0  0
 SHA  CONST_06  C6  C5  C4  C3     0.00   0.0  0
 SHA  CONST_07  O6  C6  C1  C2   180.00   0.0  0
 SHA  CONST_08  C7  C1  C2  C3   180.00   0.0  0
 SHA  CONST_09  O6  C6  C5  C4   180.00   0.0  0
 SHA  CONST_10  C7  C1  C6  C5   180.00   0.0  0
 SHA  CONST_11  H3  C3  C2  C1   180.00   0.0  0
 SHA  CONST_12  H5  C5  C6  C1   180.00   0.0  0
 SHA  CONST_13  H4  C4  C3  C2   180.00   0.0  0
 SHA  CONST_14  H2  C2  C3  C4   180.00   0.0  0
 SHA  CONST_15  O9  N8  C7  C1   180.00   0.0  0
 SHA  CONST_17  O9  N8  C7  O7     0.00   0.0  0
 SHA  Var_01    O7  C7  C1  C2  -169.07  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
 SHA  plan-1  C1   0.020
 SHA  plan-1  C2   0.020
 SHA  plan-1  C3   0.020
 SHA  plan-1  C4   0.020
 SHA  plan-1  C5   0.020
 SHA  plan-1  C6   0.020
 SHA  plan-1  O6   0.020
 SHA  plan-1  C7   0.020
 SHA  plan-1  H2   0.020
 SHA  plan-1  H3   0.020
 SHA  plan-1  H4   0.020
 SHA  plan-1  H5   0.020
 SHA  plan-2  C1   0.020
 SHA  plan-2  C7   0.020
 SHA  plan-2  O7   0.020
 SHA  plan-2  N8   0.020
 SHA  plan-2  O9   0.020
 SHA  plan-2  HN8  0.020

