# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:11:50 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: (4-fluorophenyl)(pyridin-4-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)C(=O)c2ccncc2
#
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
 22F  22F  (4-fluorophenyl)(pyridin-4-yl)methanone  ligand  23  15  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_22F
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
 22F  F15  F  F     0  -0.303  -4.5928   0.9327   0.3519
 22F  C12  C  CR6   0   0.543  -3.3574   0.4372   0.2343
 22F  C11  C  CR16  0  -0.398  -2.2954   1.1671   0.7325
 22F  C10  C  CR16  0  -0.260  -1.0175   0.6509   0.5927
 22F  C13  C  CR16  0  -0.401  -3.1900  -0.7912  -0.3825
 22F  C14  C  CR16  0  -0.241  -1.9109  -1.3006  -0.4989
 22F  C9   C  CR6   0  -0.046  -0.8100  -0.5826  -0.0252
 22F  C7   C  C     0   0.374   0.5374  -1.1849  -0.1370
 22F  O8   O  O     0  -0.376   0.6886  -2.3819  -0.2617
 22F  C1   C  CR6   0   0.040   1.7389  -0.2968  -0.0962
 22F  C6   C  CR16  0  -0.340   2.8762  -0.7136   0.5863
 22F  C5   C  CR16  0  -0.058   3.9958   0.1024   0.5685
 22F  N4   N  N     0  -0.395   4.0519   1.2542  -0.0913
 22F  C3   C  CR16  0  -0.053   2.9717   1.6371  -0.7589
 22F  C2   C  CR16  0  -0.348   1.7908   0.9088  -0.7855
 22F  H11  H  HCR6  0   0.292  -2.4615   2.1173   1.2218
 22F  H10  H  HCR6  0   0.284  -0.1848   1.2135   0.9928
 22F  H13  H  HCR6  0   0.291  -4.0446  -1.3366  -0.7602
 22F  H14  H  HCR6  0   0.279  -1.7653  -2.2600  -0.9768
 22F  H6   H  HCR6  0   0.280   2.8922  -1.6451   1.1358
 22F  H5   H  HCR6  0   0.273   4.8876  -0.1906   1.1107
 22F  H3   H  HCR6  0   0.274   3.0393   2.5736  -1.3003
 22F  H2   H  HCR6  0   0.288   0.9466   1.2764  -1.3533

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
 22F  C12  F15  single    1.336  0.020  1.336
 22F  C11  C12  aromatic  1.382  0.020  1.382
 22F  C12  C13  aromatic  1.385  0.020  1.385
 22F  C10  C11  aromatic  1.385  0.020  1.385
 22F  C11  H11  single    0.930  0.020  1.080
 22F  C10  C9   aromatic  1.395  0.020  1.395
 22F  C10  H10  single    0.930  0.020  1.080
 22F  C14  C13  aromatic  1.382  0.020  1.382
 22F  C13  H13  single    0.930  0.020  1.080
 22F  C9   C14  aromatic  1.397  0.020  1.397
 22F  C14  H14  single    0.930  0.020  1.080
 22F  C7   C9   single    1.480  0.020  1.480
 22F  C1   C7   single    1.495  0.020  1.495
 22F  C7   O8   double    1.213  0.020  1.213
 22F  C2   C1   aromatic  1.390  0.020  1.390
 22F  C6   C1   aromatic  1.390  0.020  1.390
 22F  C5   C6   aromatic  1.386  0.020  1.386
 22F  C6   H6   single    0.930  0.020  1.080
 22F  N4   C5   aromatic  1.329  0.020  1.329
 22F  C5   H5   single    0.930  0.020  1.080
 22F  C3   N4   aromatic  1.326  0.020  1.326
 22F  C3   C2   aromatic  1.388  0.020  1.388
 22F  C3   H3   single    0.930  0.020  1.080
 22F  C2   H2   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
 22F  C13  C12  C11  122.44  3.000
 22F  C13  C12  F15  118.68  3.000
 22F  C11  C12  F15  118.88  3.000
 22F  H11  C11  C10  120.98  3.000
 22F  H11  C11  C12  120.61  3.000
 22F  C10  C11  C12  118.41  3.000
 22F  H10  C10  C9   120.61  3.000
 22F  H10  C10  C11  118.62  3.000
 22F  C9   C10  C11  120.75  3.000
 22F  H13  C13  C14  121.07  3.000
 22F  H13  C13  C12  120.48  3.000
 22F  C14  C13  C12  118.45  3.000
 22F  H14  C14  C9   119.98  3.000
 22F  H14  C14  C13  119.26  3.000
 22F  C9   C14  C13  120.76  3.000
 22F  C7   C9   C14  118.86  3.000
 22F  C7   C9   C10  121.91  3.000
 22F  C14  C9   C10  119.17  3.000
 22F  C1   C7   O8   119.27  3.000
 22F  O8   C7   C9   121.52  3.000
 22F  C1   C7   C9   119.21  3.000
 22F  C2   C1   C6   118.23  3.000
 22F  C6   C1   C7   119.53  3.000
 22F  C2   C1   C7   122.14  3.000
 22F  H6   C6   C5   120.12  3.000
 22F  H6   C6   C1   121.31  3.000
 22F  C5   C6   C1   118.56  3.000
 22F  H5   C5   N4   116.61  3.000
 22F  H5   C5   C6   119.94  3.000
 22F  N4   C5   C6   123.44  3.000
 22F  C3   N4   C5   117.77  3.000
 22F  H3   C3   C2   119.80  3.000
 22F  H3   C3   N4   116.75  3.000
 22F  C2   C3   N4   123.45  3.000
 22F  H2   C2   C3   119.72  3.000
 22F  H2   C2   C1   121.74  3.000
 22F  C3   C2   C1   118.53  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
 22F  CONST_01  C9   C10  C11  C12    0.00   0.0  0
 22F  CONST_02  C9   C14  C13  C12    0.00   0.0  0
 22F  CONST_03  C14  C13  C12  C11    0.00   0.0  0
 22F  CONST_04  C14  C9   C10  C11    0.00   0.0  0
 22F  CONST_05  C13  C12  C11  C10    0.00   0.0  0
 22F  CONST_06  C13  C14  C9   C10    0.00   0.0  0
 22F  CONST_07  N4   C3   C2   C1     0.00   0.0  0
 22F  CONST_08  N4   C5   C6   C1     0.00   0.0  0
 22F  CONST_09  C3   C2   C1   C6     0.00   0.0  0
 22F  CONST_10  C3   N4   C5   C6     0.00   0.0  0
 22F  CONST_11  C2   C1   C6   C5     0.00   0.0  0
 22F  CONST_12  C2   C3   N4   C5     0.00   0.0  0
 22F  CONST_13  C10  C11  C12  F15  180.00   0.0  0
 22F  CONST_14  C14  C13  C12  F15  180.00   0.0  0
 22F  CONST_15  C7   C9   C10  C11  180.00   0.0  0
 22F  CONST_16  C7   C9   C14  C13  180.00   0.0  0
 22F  CONST_17  C3   C2   C1   C7   180.00   0.0  0
 22F  CONST_18  C5   C6   C1   C7   180.00   0.0  0
 22F  CONST_19  H10  C10  C11  C12  180.00   0.0  0
 22F  CONST_20  H14  C14  C13  C12  180.00   0.0  0
 22F  CONST_21  H13  C13  C12  C11  180.00   0.0  0
 22F  CONST_22  H11  C11  C12  C13  180.00   0.0  0
 22F  CONST_23  H3   C3   C2   C1   180.00   0.0  0
 22F  CONST_24  H5   C5   C6   C1   180.00   0.0  0
 22F  CONST_25  H2   C2   C1   C6   180.00   0.0  0
 22F  CONST_26  H6   C6   C5   N4   180.00   0.0  0
 22F  Var_01    C1   C7   C9   C10  -24.19  30.0  2
 22F  Var_02    C2   C1   C7   C9   -42.95  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
 22F  plan-1  F15  0.020
 22F  plan-1  C12  0.020
 22F  plan-1  C11  0.020
 22F  plan-1  C10  0.020
 22F  plan-1  C13  0.020
 22F  plan-1  C14  0.020
 22F  plan-1  C9   0.020
 22F  plan-1  C7   0.020
 22F  plan-1  H11  0.020
 22F  plan-1  H10  0.020
 22F  plan-1  H13  0.020
 22F  plan-1  H14  0.020
 22F  plan-2  C7   0.020
 22F  plan-2  C1   0.020
 22F  plan-2  C6   0.020
 22F  plan-2  C5   0.020
 22F  plan-2  N4   0.020
 22F  plan-2  C3   0.020
 22F  plan-2  C2   0.020
 22F  plan-2  H6   0.020
 22F  plan-2  H5   0.020
 22F  plan-2  H3   0.020
 22F  plan-2  H2   0.020
 22F  plan-3  C9   0.020
 22F  plan-3  C7   0.020
 22F  plan-3  O8   0.020
 22F  plan-3  C1   0.020

