# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:33:48 2021
#   Inital geometry file: a 54 line input string
#   Ligand name: N-(3-chlorophenyl)-2,2,2-trifluoroacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)C(=O)Nc1cccc(Cl)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
 WNP  WNP  N-(3-chlorophenyl)-2,2,2-trifluoroacetamide  ligand  19  14  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_WNP
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
 WNP  C10  C   CR16  0  -0.250  -34.9812  21.7583  -0.7926
 WNP  C02  C   CT    0   0.973  -29.2721  22.8749   0.2435
 WNP  C05  C   C     0   0.353  -30.7640  22.4932   0.2330
 WNP  C08  C   CR6   0   0.385  -32.7284  22.4321  -1.2600
 WNP  C09  C   CR16  0  -0.301  -33.6864  21.9889  -0.3502
 WNP  C11  C   CR16  0  -0.227  -35.3481  21.9568  -2.1140
 WNP  C12  C   CR6   0  -0.024  -34.3787  22.3981  -3.0009
 WNP  C14  C   CR16  0  -0.305  -33.0799  22.6368  -2.5944
 WNP  F01  F   F     0  -0.298  -28.5404  21.7930   0.4971
 WNP  F03  F   F     0  -0.296  -28.8433  23.4001  -0.9054
 WNP  F04  F   F     0  -0.298  -29.0461  23.7613   1.2090
 WNP  N07  N   NH1   0  -0.749  -31.3925  22.7050  -0.9325
 WNP  O06  O   O     0  -0.433  -31.2295  22.0380   1.2531
 WNP  CL1  CL  CL    0  -0.118  -34.7966  22.6600  -4.6604
 WNP  H1   H   HCR6  0   0.276  -35.7240  21.4170  -0.0840
 WNP  H2   H   HCR6  0   0.291  -33.4471  21.8243   0.6867
 WNP  H3   H   HCR6  0   0.284  -36.3607  21.7734  -2.4440
 WNP  H4   H   HCR6  0   0.299  -32.3401  22.9767  -3.3086
 WNP  H5   H   HNH1  0   0.437  -30.8468  23.0914  -1.6894

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
 WNP  CL1  C12  single    1.731  0.020  1.731
 WNP  C12  C14  aromatic  1.382  0.020  1.382
 WNP  C12  C11  aromatic  1.386  0.020  1.386
 WNP  C14  C08  aromatic  1.395  0.020  1.395
 WNP  C11  C10  aromatic  1.386  0.020  1.386
 WNP  C08  N07  single    1.402  0.020  1.402
 WNP  C08  C09  aromatic  1.394  0.020  1.394
 WNP  N07  C05  single    1.341  0.020  1.341
 WNP  F03  C02  single    1.334  0.020  1.334
 WNP  C10  C09  aromatic  1.388  0.020  1.388
 WNP  C05  C02  single    1.540  0.020  1.540
 WNP  C05  O06  double    1.210  0.020  1.210
 WNP  C02  F01  single    1.330  0.020  1.330
 WNP  C02  F04  single    1.330  0.020  1.330
 WNP  C10  H1   single    0.930  0.020  1.080
 WNP  C09  H2   single    0.930  0.020  1.080
 WNP  C11  H3   single    0.930  0.020  1.080
 WNP  C14  H4   single    0.930  0.020  1.080
 WNP  N07  H5   single    0.860  0.020  1.020

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
 WNP  H1   C10  C11  119.21  3.000
 WNP  H1   C10  C09  118.96  3.000
 WNP  C11  C10  C09  121.83  3.000
 WNP  F04  C02  F03  107.95  3.000
 WNP  F04  C02  F01  108.07  3.000
 WNP  F03  C02  F01  107.91  3.000
 WNP  F04  C02  C05  109.56  3.000
 WNP  F01  C02  C05  109.43  3.000
 WNP  F03  C02  C05  113.77  3.000
 WNP  O06  C05  N07  127.71  3.000
 WNP  O06  C05  C02  117.39  3.000
 WNP  N07  C05  C02  114.89  3.000
 WNP  N07  C08  C14  115.78  3.000
 WNP  N07  C08  C09  124.36  3.000
 WNP  C14  C08  C09  119.86  3.000
 WNP  H2   C09  C08  121.63  3.000
 WNP  H2   C09  C10  119.28  3.000
 WNP  C08  C09  C10  119.09  3.000
 WNP  H3   C11  C12  120.93  3.000
 WNP  H3   C11  C10  121.00  3.000
 WNP  C12  C11  C10  118.08  3.000
 WNP  CL1  C12  C14  118.87  3.000
 WNP  C14  C12  C11  121.61  3.000
 WNP  CL1  C12  C11  119.52  3.000
 WNP  H4   C14  C12  120.15  3.000
 WNP  H4   C14  C08  120.31  3.000
 WNP  C12  C14  C08  119.54  3.000
 WNP  H5   N07  C08  114.46  3.000
 WNP  H5   N07  C05  117.30  3.000
 WNP  C08  N07  C05  128.23  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
 WNP  CONST_01  C14  C12  C11  C10     0.00   0.0  0
 WNP  CONST_02  C14  C08  C09  C10     0.00   0.0  0
 WNP  CONST_03  C11  C12  C14  C08     0.00   0.0  0
 WNP  CONST_04  C11  C10  C09  C08     0.00   0.0  0
 WNP  CONST_05  C12  C14  C08  C09     0.00   0.0  0
 WNP  CONST_06  C12  C11  C10  C09     0.00   0.0  0
 WNP  CONST_07  CL1  C12  C11  C10   180.00   0.0  0
 WNP  CONST_08  N07  C08  C09  C10   180.00   0.0  0
 WNP  CONST_09  CL1  C12  C14  C08   180.00   0.0  0
 WNP  CONST_10  N07  C08  C14  C12   180.00   0.0  0
 WNP  CONST_11  H1   C10  C09  C08   180.00   0.0  0
 WNP  CONST_12  H4   C14  C08  C09   180.00   0.0  0
 WNP  CONST_13  H3   C11  C10  C09   180.00   0.0  0
 WNP  CONST_14  H2   C09  C10  C11   180.00   0.0  0
 WNP  CONST_15  C14  C08  N07  C05   180.00   0.0  0
 WNP  CONST_16  C09  C08  N07  C05     0.00   0.0  0
 WNP  CONST_17  H5   N07  C08  C09   180.00   0.0  0
 WNP  CONST_18  C08  N07  C05  C02   180.00   0.0  0
 WNP  CONST_19  O06  C05  N07  C08     0.00   0.0  0
 WNP  Var_01    N07  C05  C02  F01  -118.78  30.0  3

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
 WNP  plan-1  C10  0.020
 WNP  plan-1  C08  0.020
 WNP  plan-1  C09  0.020
 WNP  plan-1  C11  0.020
 WNP  plan-1  C12  0.020
 WNP  plan-1  C14  0.020
 WNP  plan-1  N07  0.020
 WNP  plan-1  CL1  0.020
 WNP  plan-1  H1   0.020
 WNP  plan-1  H2   0.020
 WNP  plan-1  H3   0.020
 WNP  plan-1  H4   0.020
 WNP  plan-2  C02  0.020
 WNP  plan-2  C05  0.020
 WNP  plan-2  C08  0.020
 WNP  plan-2  N07  0.020
 WNP  plan-2  O06  0.020
 WNP  plan-2  H5   0.020

