# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 21:27:41 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 2-hydroxybenzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1C#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
 0R0  0R0  '2-hydroxybenzonitrile    '  ligand  14  9  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0R0
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
 0R0  NAA  N  NS    0  -0.256  -3.0321  -0.7456   0.0211
 0R0  CAC  C  CSP   0   0.071  -1.8888  -0.5969   0.0194
 0R0  CAI  C  CR6   0  -0.098  -0.4762  -0.4287   0.0215
 0R0  CAG  C  CR16  0  -0.232   0.3670  -1.5396  -0.0556
 0R0  CAE  C  CR16  0  -0.275   1.7374  -1.3690  -0.0517
 0R0  CAD  C  CR16  0  -0.226   2.2637  -0.0830   0.0292
 0R0  CAF  C  CR16  0  -0.372   1.4391   1.0266   0.1054
 0R0  CAH  C  CR6   0   0.380   0.0569   0.8647   0.1032
 0R0  OAB  O  OH1   0  -0.603  -0.8080   1.8795   0.1746
 0R0  H1   H  HCR6  0   0.283  -0.0651  -2.5294  -0.1185
 0R0  H2   H  HCR6  0   0.271   2.3927  -2.2261  -0.1121
 0R0  H3   H  HCR6  0   0.278   3.3362   0.0595   0.0322
 0R0  H4   H  HCR6  0   0.288   1.8671   2.0199   0.1685
 0R0  H5   H  HOH1  0   0.488  -0.3452   2.7251   0.2180

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
 0R0  NAA  CAC  triple    1.153  0.020  1.153
 0R0  CAG  CAE  aromatic  1.381  0.020  1.381
 0R0  CAG  CAI  aromatic  1.397  0.020  1.397
 0R0  CAC  CAI  single    1.423  0.020  1.423
 0R0  CAE  CAD  aromatic  1.392  0.020  1.392
 0R0  CAI  CAH  aromatic  1.401  0.020  1.401
 0R0  CAD  CAF  aromatic  1.385  0.020  1.385
 0R0  CAH  CAF  aromatic  1.392  0.020  1.392
 0R0  CAH  OAB  single    1.335  0.020  1.335
 0R0  CAG  H1   single    0.930  0.020  1.080
 0R0  CAE  H2   single    0.930  0.020  1.080
 0R0  CAD  H3   single    0.930  0.020  1.080
 0R0  CAF  H4   single    0.930  0.020  1.080
 0R0  OAB  H5   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
 0R0  CAI  CAC  NAA  180.00  3.000
 0R0  CAH  CAI  CAG  120.50  3.000
 0R0  CAH  CAI  CAC  119.14  3.000
 0R0  CAG  CAI  CAC  120.36  3.000
 0R0  H1   CAG  CAE  120.64  3.000
 0R0  H1   CAG  CAI  119.32  3.000
 0R0  CAE  CAG  CAI  120.04  3.000
 0R0  H2   CAE  CAD  120.45  3.000
 0R0  H2   CAE  CAG  120.24  3.000
 0R0  CAD  CAE  CAG  119.31  3.000
 0R0  H3   CAD  CAF  118.99  3.000
 0R0  H3   CAD  CAE  119.78  3.000
 0R0  CAF  CAD  CAE  121.23  3.000
 0R0  H4   CAF  CAH  119.93  3.000
 0R0  H4   CAF  CAD  120.18  3.000
 0R0  CAH  CAF  CAD  119.88  3.000
 0R0  OAB  CAH  CAF  123.70  3.000
 0R0  OAB  CAH  CAI  117.26  3.000
 0R0  CAF  CAH  CAI  119.03  3.000
 0R0  H5   OAB  CAH  110.96  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
 0R0  CONST_01  CAD  CAE  CAG  CAI    0.00  0.0  0
 0R0  CONST_02  CAD  CAF  CAH  CAI    0.00  0.0  0
 0R0  CONST_03  CAF  CAD  CAE  CAG    0.00  0.0  0
 0R0  CONST_04  CAF  CAH  CAI  CAG    0.00  0.0  0
 0R0  CONST_05  CAH  CAI  CAG  CAE    0.00  0.0  0
 0R0  CONST_06  CAH  CAF  CAD  CAE    0.00  0.0  0
 0R0  CONST_07  CAE  CAG  CAI  CAC  180.00  0.0  0
 0R0  CONST_08  CAF  CAH  CAI  CAC  180.00  0.0  0
 0R0  CONST_09  OAB  CAH  CAI  CAG  180.00  0.0  0
 0R0  CONST_10  OAB  CAH  CAF  CAD  180.00  0.0  0
 0R0  CONST_11  H2   CAE  CAG  CAI  180.00  0.0  0
 0R0  CONST_12  H4   CAF  CAH  CAI  180.00  0.0  0
 0R0  CONST_13  H3   CAD  CAE  CAG  180.00  0.0  0
 0R0  CONST_14  H1   CAG  CAE  CAD  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
 0R0  plan-1  NAA  0.020
 0R0  plan-1  CAC  0.020
 0R0  plan-1  CAI  0.020
 0R0  plan-1  CAG  0.020
 0R0  plan-1  CAE  0.020
 0R0  plan-1  CAD  0.020
 0R0  plan-1  CAF  0.020
 0R0  plan-1  CAH  0.020
 0R0  plan-1  OAB  0.020
 0R0  plan-1  H1   0.020
 0R0  plan-1  H2   0.020
 0R0  plan-1  H3   0.020
 0R0  plan-1  H4   0.020

