# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 11:25:37 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: N-hydroxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)c1ccccc1
#
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
 BHO  BHO  'N-hydroxybenzamide       '  ligand  17  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BHO
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
 BHO  C1   C  CR6   0  -0.049  -0.0293   0.1604  -0.2326
 BHO  C2   C  CR16  0  -0.267  -1.1415  -0.0660  -1.0409
 BHO  C3   C  CR16  0  -0.242  -0.9927  -0.1985  -2.4123
 BHO  C4   C  CR16  0  -0.250   0.2654  -0.0851  -2.9916
 BHO  C5   C  CR16  0  -0.241   1.3741   0.1602  -2.1936
 BHO  C6   C  CR16  0  -0.284   1.2293   0.2813  -0.8187
 BHO  C    C  C     0   0.491  -0.2492   0.3143   1.2362
 BHO  O1   O  O     0  -0.470  -1.2753   0.7872   1.6956
 BHO  N    N  NH1   0  -0.376   0.7602  -0.1418   1.9976
 BHO  O2   O  OH1   0  -0.539   0.7619   0.0820   3.3382
 BHO  H2   H  HCR6  0   0.264  -2.1244  -0.1476  -0.5954
 BHO  H3   H  HCR6  0   0.264  -1.8601  -0.3865  -3.0312
 BHO  H4   H  HCR6  0   0.265   0.3793  -0.1808  -4.0634
 BHO  H5   H  HCR6  0   0.266   2.3539   0.2656  -2.6402
 BHO  H6   H  HCR6  0   0.265   2.1045   0.4955  -0.2181
 BHO  HN   H  HNH1  0   0.423   1.6036  -0.5544   1.6277
 BHO  HO2  H  HOH1  0   0.479   0.3540  -0.6936   3.7462

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
 BHO  C1  C2   aromatic  1.393  0.020  1.393
 BHO  C1  C6   aromatic  1.394  0.020  1.394
 BHO  C1  C    single    1.493  0.020  1.493
 BHO  C2  C3   aromatic  1.386  0.020  1.386
 BHO  C2  H2   single    0.930  0.020  1.080
 BHO  C3  C4   aromatic  1.390  0.020  1.390
 BHO  C3  H3   single    0.930  0.020  1.080
 BHO  C4  C5   aromatic  1.388  0.020  1.388
 BHO  C4  H4   single    0.930  0.020  1.080
 BHO  C5  C6   aromatic  1.388  0.020  1.388
 BHO  C5  H5   single    0.930  0.020  1.080
 BHO  C6  H6   single    0.930  0.020  1.080
 BHO  C   O1   double    1.220  0.020  1.220
 BHO  C   N    single    1.344  0.020  1.344
 BHO  N   O2   single    1.359  0.020  1.359
 BHO  N   HN   single    0.860  0.020  1.020
 BHO  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
 BHO  C    C1  C6  122.53  3.000
 BHO  C    C1  C2  118.02  3.000
 BHO  C6   C1  C2  119.41  3.000
 BHO  H2   C2  C3  119.85  3.000
 BHO  H2   C2  C1  119.90  3.000
 BHO  C3   C2  C1  120.25  3.000
 BHO  H3   C3  C4  120.10  3.000
 BHO  H3   C3  C2  119.77  3.000
 BHO  C4   C3  C2  120.13  3.000
 BHO  H4   C4  C5  120.07  3.000
 BHO  H4   C4  C3  120.06  3.000
 BHO  C5   C4  C3  119.87  3.000
 BHO  H5   C5  C6  119.66  3.000
 BHO  H5   C5  C4  120.22  3.000
 BHO  C6   C5  C4  120.11  3.000
 BHO  H6   C6  C5  118.84  3.000
 BHO  H6   C6  C1  120.92  3.000
 BHO  C5   C6  C1  120.22  3.000
 BHO  N    C   O1  123.37  3.000
 BHO  N    C   C1  114.31  3.000
 BHO  O1   C   C1  122.30  3.000
 BHO  HN   N   O2  115.33  3.000
 BHO  HN   N   C   123.97  3.000
 BHO  O2   N   C   120.25  3.000
 BHO  HO2  O2  N   106.48  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
 BHO  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 BHO  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 BHO  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 BHO  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 BHO  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 BHO  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 BHO  CONST_07  C   C1  C2  C3  180.00   0.0  0
 BHO  CONST_08  C   C1  C6  C5  180.00   0.0  0
 BHO  CONST_09  H3  C3  C2  C1  180.00   0.0  0
 BHO  CONST_10  H5  C5  C6  C1  180.00   0.0  0
 BHO  CONST_11  H6  C6  C1  C2  180.00   0.0  0
 BHO  CONST_12  H4  C4  C3  C2  180.00   0.0  0
 BHO  CONST_13  H2  C2  C3  C4  180.00   0.0  0
 BHO  CONST_14  O2  N   C   C1  180.00   0.0  0
 BHO  CONST_15  HN  N   C   C1    0.00   0.0  0
 BHO  CONST_16  O2  N   C   O1    0.00   0.0  0
 BHO  Var_01    O1  C   C1  C2  -30.77  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
 BHO  plan-1  C1  0.020
 BHO  plan-1  C2  0.020
 BHO  plan-1  C3  0.020
 BHO  plan-1  C4  0.020
 BHO  plan-1  C5  0.020
 BHO  plan-1  C6  0.020
 BHO  plan-1  C   0.020
 BHO  plan-1  H2  0.020
 BHO  plan-1  H3  0.020
 BHO  plan-1  H4  0.020
 BHO  plan-1  H5  0.020
 BHO  plan-1  H6  0.020
 BHO  plan-2  C1  0.020
 BHO  plan-2  C   0.020
 BHO  plan-2  O1  0.020
 BHO  plan-2  N   0.020
 BHO  plan-2  O2  0.020
 BHO  plan-2  HN  0.020

