# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 03:04:23 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 4-hydroxybenzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)C#N
#
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
 H8N  H8N  '4-hydroxybenzonitrile    '  ligand  14  9  .  2021-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H8N
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
 H8N  NAA  N  NS    0  -0.263  -3.5905   0.0294  -0.1201
 H8N  CAC  C  CSP   0   0.050  -2.4381   0.0066  -0.0791
 H8N  CAI  C  CR6   0  -0.026  -1.0165  -0.0221  -0.0196
 H8N  CAF  C  CR16  0  -0.224  -0.2944   1.1697   0.0559
 H8N  CAD  C  CR16  0  -0.374   1.0846   1.1424   0.1166
 H8N  CAH  C  CR6   0   0.381   1.7606  -0.0793   0.1012
 H8N  OAB  O  OH1   0  -0.612   3.0935  -0.1649   0.1575
 H8N  CAE  C  CR16  0  -0.328   1.0393  -1.2733   0.0248
 H8N  CAG  C  CR16  0  -0.225  -0.3377  -1.2437  -0.0355
 H8N  H1   H  HCR6  0   0.285  -0.8122   2.1192   0.0680
 H8N  H2   H  HCR6  0   0.289   1.6375   2.0723   0.1768
 H8N  H3   H  HOH1  0   0.483   3.4928   0.7108   0.2205
 H8N  H4   H  HCR6  0   0.282   1.5649  -2.2192   0.0135
 H8N  H5   H  HCR6  0   0.282  -0.8921  -2.1706  -0.0949

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
 H8N  OAB  CAH  single    1.337  0.020  1.337
 H8N  CAH  CAD  aromatic  1.396  0.020  1.396
 H8N  CAH  CAE  aromatic  1.397  0.020  1.397
 H8N  CAD  CAF  aromatic  1.381  0.020  1.381
 H8N  CAE  CAG  aromatic  1.379  0.020  1.379
 H8N  CAF  CAI  aromatic  1.396  0.020  1.396
 H8N  CAG  CAI  aromatic  1.398  0.020  1.398
 H8N  CAI  CAC  single    1.423  0.020  1.423
 H8N  CAC  NAA  triple    1.153  0.020  1.153
 H8N  CAF  H1   single    0.930  0.020  1.080
 H8N  CAD  H2   single    0.930  0.020  1.080
 H8N  OAB  H3   single    0.850  0.020  0.980
 H8N  CAE  H4   single    0.930  0.020  1.080
 H8N  CAG  H5   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
 H8N  CAI  CAC  NAA  180.00  3.000
 H8N  CAG  CAI  CAF  119.72  3.000
 H8N  CAG  CAI  CAC  120.15  3.000
 H8N  CAF  CAI  CAC  120.13  3.000
 H8N  H1   CAF  CAD  119.67  3.000
 H8N  H1   CAF  CAI  120.17  3.000
 H8N  CAD  CAF  CAI  120.16  3.000
 H8N  H2   CAD  CAH  120.29  3.000
 H8N  H2   CAD  CAF  119.68  3.000
 H8N  CAH  CAD  CAF  120.02  3.000
 H8N  CAE  CAH  OAB  117.54  3.000
 H8N  CAE  CAH  CAD  119.90  3.000
 H8N  OAB  CAH  CAD  122.56  3.000
 H8N  H3   OAB  CAH  110.94  3.000
 H8N  H4   CAE  CAG  120.23  3.000
 H8N  H4   CAE  CAH  119.79  3.000
 H8N  CAG  CAE  CAH  119.98  3.000
 H8N  H5   CAG  CAE  119.73  3.000
 H8N  H5   CAG  CAI  120.05  3.000
 H8N  CAE  CAG  CAI  120.22  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
 H8N  CONST_01  CAH  CAD  CAF  CAI    0.00  0.0  0
 H8N  CONST_02  CAH  CAE  CAG  CAI    0.00  0.0  0
 H8N  CONST_03  CAE  CAH  CAD  CAF    0.00  0.0  0
 H8N  CONST_04  CAE  CAG  CAI  CAF    0.00  0.0  0
 H8N  CONST_05  CAG  CAE  CAH  CAD    0.00  0.0  0
 H8N  CONST_06  CAG  CAI  CAF  CAD    0.00  0.0  0
 H8N  CONST_07  CAD  CAF  CAI  CAC  180.00  0.0  0
 H8N  CONST_08  CAE  CAG  CAI  CAC  180.00  0.0  0
 H8N  CONST_09  OAB  CAH  CAD  CAF  180.00  0.0  0
 H8N  CONST_10  CAG  CAE  CAH  OAB  180.00  0.0  0
 H8N  CONST_11  H2   CAD  CAF  CAI  180.00  0.0  0
 H8N  CONST_12  H4   CAE  CAG  CAI  180.00  0.0  0
 H8N  CONST_13  H5   CAG  CAI  CAF  180.00  0.0  0
 H8N  CONST_14  H1   CAF  CAD  CAH  180.00  0.0  0

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
 H8N  plan-1  NAA  0.020
 H8N  plan-1  CAC  0.020
 H8N  plan-1  CAI  0.020
 H8N  plan-1  CAF  0.020
 H8N  plan-1  CAD  0.020
 H8N  plan-1  CAH  0.020
 H8N  plan-1  OAB  0.020
 H8N  plan-1  CAE  0.020
 H8N  plan-1  CAG  0.020
 H8N  plan-1  H1   0.020
 H8N  plan-1  H2   0.020
 H8N  plan-1  H4   0.020
 H8N  plan-1  H5   0.020

