# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 21:56:23 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 2-fluoro-4-hydroxybenzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(C#N)c(F)c1
#
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
 8H8  8H8  2-fluoro-4-hydroxybenzonitrile  ligand  14  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_8H8
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
 8H8  FAG  F  F     0  -0.285  -1.1899  -1.8846   0.0742
 8H8  CAF  C  CR6   0   0.588  -0.3512  -0.8515   0.0167
 8H8  CAI  C  CR16  0  -0.488   1.0000  -1.0839  -0.0472
 8H8  CAH  C  CR6   0   0.401   1.8626   0.0126  -0.1064
 8H8  OAJ  O  OH1   0  -0.606   3.1680  -0.2469  -0.1654
 8H8  CAE  C  CR16  0  -0.388   1.3497   1.3139  -0.1012
 8H8  CAA  C  CR16  0  -0.208  -0.0118   1.5156  -0.0359
 8H8  CAB  C  CR6   0  -0.215  -0.8914   0.4318   0.0251
 8H8  CAC  C  CSP   0   0.068  -2.2966   0.6146   0.0949
 8H8  NAD  N  NS    0  -0.251  -3.4372   0.7701   0.1565
 8H8  H1   H  HCR6  0   0.306   1.3851  -2.0955  -0.0515
 8H8  H2   H  HOH1  0   0.487   3.6849   0.5674  -0.1971
 8H8  H3   H  HCR6  0   0.295   2.0164   2.1656  -0.1483
 8H8  H4   H  HCR6  0   0.297  -0.4073   2.5219  -0.0303

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
 8H8  NAD  CAC  triple    1.153  0.020  1.153
 8H8  CAC  CAB  single    1.419  0.020  1.419
 8H8  CAB  CAA  aromatic  1.397  0.020  1.397
 8H8  CAB  CAF  aromatic  1.392  0.020  1.392
 8H8  CAA  CAE  aromatic  1.378  0.020  1.378
 8H8  FAG  CAF  single    1.332  0.020  1.332
 8H8  CAF  CAI  aromatic  1.372  0.020  1.372
 8H8  CAE  CAH  aromatic  1.399  0.020  1.399
 8H8  CAI  CAH  aromatic  1.396  0.020  1.396
 8H8  CAH  OAJ  single    1.332  0.020  1.332
 8H8  CAI  H1   single    0.930  0.020  1.080
 8H8  OAJ  H2   single    0.850  0.020  0.980
 8H8  CAE  H3   single    0.930  0.020  1.080
 8H8  CAA  H4   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
 8H8  CAB  CAF  CAI  122.57  3.000
 8H8  CAI  CAF  FAG  119.38  3.000
 8H8  CAB  CAF  FAG  118.06  3.000
 8H8  H1   CAI  CAH  120.92  3.000
 8H8  H1   CAI  CAF  120.58  3.000
 8H8  CAH  CAI  CAF  118.50  3.000
 8H8  CAE  CAH  OAJ  122.73  3.000
 8H8  OAJ  CAH  CAI  117.01  3.000
 8H8  CAE  CAH  CAI  120.26  3.000
 8H8  H2   OAJ  CAH  111.22  3.000
 8H8  H3   CAE  CAA  119.70  3.000
 8H8  H3   CAE  CAH  120.39  3.000
 8H8  CAA  CAE  CAH  119.91  3.000
 8H8  H4   CAA  CAB  119.44  3.000
 8H8  H4   CAA  CAE  119.86  3.000
 8H8  CAB  CAA  CAE  120.70  3.000
 8H8  CAC  CAB  CAA  121.72  3.000
 8H8  CAA  CAB  CAF  118.06  3.000
 8H8  CAC  CAB  CAF  120.22  3.000
 8H8  NAD  CAC  CAB  180.00  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
 8H8  CONST_01  CAE  CAA  CAB  CAF    0.00  0.0  0
 8H8  CONST_02  CAE  CAH  CAI  CAF    0.00  0.0  0
 8H8  CONST_03  CAA  CAB  CAF  CAI    0.00  0.0  0
 8H8  CONST_04  CAA  CAE  CAH  CAI    0.00  0.0  0
 8H8  CONST_05  CAB  CAA  CAE  CAH    0.00  0.0  0
 8H8  CONST_06  CAB  CAF  CAI  CAH    0.00  0.0  0
 8H8  CONST_07  CAA  CAB  CAF  FAG  180.00  0.0  0
 8H8  CONST_08  CAH  CAI  CAF  FAG  180.00  0.0  0
 8H8  CONST_09  OAJ  CAH  CAI  CAF  180.00  0.0  0
 8H8  CONST_10  CAC  CAB  CAF  CAI  180.00  0.0  0
 8H8  CONST_11  CAA  CAE  CAH  OAJ  180.00  0.0  0
 8H8  CONST_12  CAC  CAB  CAA  CAE  180.00  0.0  0
 8H8  CONST_13  H4   CAA  CAB  CAF  180.00  0.0  0
 8H8  CONST_14  H3   CAE  CAH  CAI  180.00  0.0  0
 8H8  CONST_15  H1   CAI  CAH  CAE  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
 8H8  plan-1  FAG  0.020
 8H8  plan-1  CAF  0.020
 8H8  plan-1  CAI  0.020
 8H8  plan-1  CAH  0.020
 8H8  plan-1  OAJ  0.020
 8H8  plan-1  CAE  0.020
 8H8  plan-1  CAA  0.020
 8H8  plan-1  CAB  0.020
 8H8  plan-1  CAC  0.020
 8H8  plan-1  NAD  0.020
 8H8  plan-1  H1   0.020
 8H8  plan-1  H3   0.020
 8H8  plan-1  H4   0.020

