# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 11:54:53 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)CNC(=O)c1ccon1
#
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
 46R  46R  N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide  ligand  18  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_46R
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
 46R  N1  N  N     0  -0.162   2.2271   0.8341  -0.8195
 46R  C2  C  CR15  0  -0.454   3.2500  -0.6182   0.5558
 46R  C3  C  CR5   0   0.147   2.0411  -0.1975  -0.0467
 46R  C5  C  CH2   0  -0.483  -1.6394  -0.7446  -0.5539
 46R  C6  C  CT    0   0.978  -2.4931   0.0705   0.3942
 46R  F2  F  F     0  -0.310  -2.5383   1.3612   0.0365
 46R  F   F  F     0  -0.306  -3.7521  -0.3824   0.4133
 46R  F1  F  F     0  -0.301  -2.0340   0.0347   1.6500
 46R  N   N  NH1   0  -0.656  -0.2875  -0.2667  -0.5894
 46R  C4  C  C     0   0.550   0.6993  -0.8130   0.1426
 46R  O   O  O     0  -0.452   0.5622  -1.7503   0.9051
 46R  O1  O  O     0  -0.298   3.5409   1.1226  -0.7552
 46R  C1  C  CR15  0   0.099   4.1501   0.2590   0.0623
 46R  H1  H  HCR5  0   0.294   3.4124  -1.4365   1.2348
 46R  H2  H  HCH2  0   0.298  -1.6635  -1.7897  -0.2459
 46R  H3  H  HCH2  0   0.313  -2.0710  -0.6844  -1.5535
 46R  H4  H  HNH1  0   0.424  -0.0688   0.4978  -1.2100
 46R  H5  H  HCR5  0   0.320   5.2121   0.3872   0.1982

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
 46R  C1  O1  aromatic  1.336  0.020  1.336
 46R  C1  C2  aromatic  1.350  0.020  1.350
 46R  O1  N1  aromatic  1.347  0.020  1.347
 46R  C2  C3  aromatic  1.415  0.020  1.415
 46R  N1  C3  aromatic  1.302  0.020  1.302
 46R  C3  C4  single    1.488  0.020  1.488
 46R  C4  O   double    1.216  0.020  1.216
 46R  C4  N   single    1.345  0.020  1.345
 46R  N   C5  single    1.434  0.020  1.434
 46R  F   C6  single    1.338  0.020  1.338
 46R  C5  C6  single    1.514  0.020  1.514
 46R  C6  F2  single    1.340  0.020  1.340
 46R  C6  F1  single    1.338  0.020  1.338
 46R  C2  H1  single    0.930  0.020  1.080
 46R  C5  H2  single    0.970  0.020  1.090
 46R  C5  H3  single    0.970  0.020  1.090
 46R  N   H4  single    0.860  0.020  1.020
 46R  C1  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
 46R  O1  N1  C3  106.31  3.000
 46R  H1  C2  C1  128.64  3.000
 46R  H1  C2  C3  128.61  3.000
 46R  C1  C2  C3  102.75  3.000
 46R  C4  C3  C2  126.39  3.000
 46R  C4  C3  N1  122.13  3.000
 46R  C2  C3  N1  111.48  3.000
 46R  H3  C5  H2  107.65  3.000
 46R  H3  C5  N   109.39  3.000
 46R  H2  C5  N   110.32  3.000
 46R  H3  C5  C6  108.74  3.000
 46R  H2  C5  C6  109.07  3.000
 46R  N   C5  C6  111.57  3.000
 46R  F1  C6  F   107.49  3.000
 46R  F1  C6  F2  106.74  3.000
 46R  F   C6  F2  107.34  3.000
 46R  F1  C6  C5  112.34  3.000
 46R  F2  C6  C5  111.74  3.000
 46R  F   C6  C5  110.93  3.000
 46R  H4  N   C4  118.93  3.000
 46R  H4  N   C5  118.17  3.000
 46R  C4  N   C5  122.88  3.000
 46R  O   C4  N   124.87  3.000
 46R  N   C4  C3  115.11  3.000
 46R  O   C4  C3  120.01  3.000
 46R  C1  O1  N1  109.61  3.000
 46R  H5  C1  O1  116.70  3.000
 46R  H5  C1  C2  133.45  3.000
 46R  O1  C1  C2  109.86  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
 46R  CONST_01  C2  C1  O1  N1     0.00   0.0  0
 46R  CONST_02  C1  C2  C3  N1     0.00   0.0  0
 46R  CONST_03  O1  N1  C3  C2     0.00   0.0  0
 46R  CONST_04  O1  C1  C2  C3     0.00   0.0  0
 46R  CONST_05  C1  O1  N1  C3     0.00   0.0  0
 46R  CONST_06  C1  C2  C3  C4   180.00   0.0  0
 46R  CONST_07  O1  N1  C3  C4   180.00   0.0  0
 46R  CONST_08  H5  C1  O1  N1   180.00   0.0  0
 46R  CONST_09  H1  C2  C3  N1   180.00   0.0  0
 46R  CONST_10  C5  N   C4  C3   180.00   0.0  0
 46R  CONST_11  H4  N   C4  C3     0.00   0.0  0
 46R  CONST_12  O   C4  N   C5     0.00   0.0  0
 46R  Var_01    O   C4  C3  N1  -177.76  30.0  2
 46R  Var_02    C4  N   C5  C6    96.77  30.0  2
 46R  Var_03    N   C5  C6  F2    60.01  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
 46R  plan-1  N1  0.020
 46R  plan-1  C2  0.020
 46R  plan-1  C3  0.020
 46R  plan-1  C4  0.020
 46R  plan-1  O1  0.020
 46R  plan-1  C1  0.020
 46R  plan-1  H1  0.020
 46R  plan-1  H5  0.020
 46R  plan-2  C3  0.020
 46R  plan-2  C5  0.020
 46R  plan-2  N   0.020
 46R  plan-2  C4  0.020
 46R  plan-2  O   0.020
 46R  plan-2  H4  0.020

