# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 01:17:55 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: ~{N}-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1onc(c1)C(F)(F)F
#
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
 NXE  NXE  ~{N}-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethanamide  ligand  18  13  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NXE
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
 NXE  C1   C  CH3   0  -0.794   4.7564  -0.7472   0.0360
 NXE  C2   C  C     0   0.506   3.5015   0.0677  -0.0972
 NXE  N4   N  NH1   0  -0.734   2.3494  -0.6839  -0.0009
 NXE  C5   C  CR5   0   0.705   1.0602  -0.2433  -0.0278
 NXE  C6   C  CR15  0  -0.540  -0.1026  -0.9519   0.0285
 NXE  C7   C  CR5   0   0.016  -1.0686   0.0666  -0.0367
 NXE  O9   O  O     0  -0.321   0.7988   1.0568  -0.1169
 NXE  C10  C  CT    0   1.084  -2.5496  -0.1082   0.0017
 NXE  O3   O  O     0  -0.429   3.4853   1.2676  -0.2448
 NXE  N8   N  N     0  -0.167  -0.5499   1.2542  -0.1238
 NXE  F11  F  F     0  -0.297  -3.1924   1.0349  -0.2127
 NXE  F12  F  F     0  -0.304  -2.9448  -0.9864  -0.9226
 NXE  F13  F  F     0  -0.306  -2.9373  -0.5820   1.1890
 NXE  H1   H  HCH3  0   0.286   4.9965  -0.8616   1.0949
 NXE  H2   H  HCH3  0   0.267   4.6580  -1.7441  -0.3910
 NXE  H3   H  HCH3  0   0.276   5.5840  -0.2325  -0.4447
 NXE  H4   H  HNH1  0   0.441   2.4479  -1.6837   0.0979
 NXE  H5   H  HCR5  0   0.309  -0.2364  -2.0175   0.1011

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
 NXE  O9   N8   aromatic  1.363  0.020  1.363
 NXE  O9   C5   aromatic  1.329  0.020  1.329
 NXE  N8   C7   aromatic  1.299  0.020  1.299
 NXE  N4   C5   single    1.363  0.020  1.363
 NXE  N4   C2   single    1.379  0.020  1.379
 NXE  C5   C6   aromatic  1.363  0.020  1.363
 NXE  F12  C10  single    1.335  0.020  1.335
 NXE  C1   C2   single    1.502  0.020  1.502
 NXE  C7   C6   aromatic  1.405  0.020  1.405
 NXE  C7   C10  single    1.492  0.020  1.492
 NXE  C2   O3   double    1.209  0.020  1.209
 NXE  C10  F13  single    1.336  0.020  1.336
 NXE  C10  F11  single    1.329  0.020  1.329
 NXE  C1   H1   single    0.970  0.020  1.090
 NXE  C1   H2   single    0.970  0.020  1.090
 NXE  C1   H3   single    0.970  0.020  1.090
 NXE  N4   H4   single    0.860  0.020  1.020
 NXE  C6   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
 NXE  H3   C1   H2   109.21  3.000
 NXE  H3   C1   H1   108.13  3.000
 NXE  H2   C1   H1   107.71  3.000
 NXE  H3   C1   C2   109.88  3.000
 NXE  H2   C1   C2   112.72  3.000
 NXE  H1   C1   C2   109.06  3.000
 NXE  O3   C2   N4   122.56  3.000
 NXE  O3   C2   C1   124.08  3.000
 NXE  N4   C2   C1   113.34  3.000
 NXE  H4   N4   C5   114.49  3.000
 NXE  H4   N4   C2   117.71  3.000
 NXE  C5   N4   C2   127.80  3.000
 NXE  O9   C5   C6   110.09  3.000
 NXE  C6   C5   N4   129.66  3.000
 NXE  O9   C5   N4   120.24  3.000
 NXE  H5   C6   C7   129.44  3.000
 NXE  H5   C6   C5   128.57  3.000
 NXE  C7   C6   C5   101.99  3.000
 NXE  N8   C7   C10  120.36  3.000
 NXE  C10  C7   C6   126.61  3.000
 NXE  N8   C7   C6   113.03  3.000
 NXE  N8   O9   C5   109.67  3.000
 NXE  F13  C10  F12  107.23  3.000
 NXE  F13  C10  F11  107.94  3.000
 NXE  F12  C10  F11  108.12  3.000
 NXE  F11  C10  C7   112.04  3.000
 NXE  F13  C10  C7   110.64  3.000
 NXE  F12  C10  C7   110.68  3.000
 NXE  O9   N8   C7   105.21  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
 NXE  CONST_01  C7   N8   O9  C5    0.00   0.0  0
 NXE  CONST_02  N8   C7   C6  C5    0.00   0.0  0
 NXE  CONST_03  N8   O9   C5  C6    0.00   0.0  0
 NXE  CONST_04  O9   N8   C7  C6    0.00   0.0  0
 NXE  CONST_05  O9   C5   C6  C7    0.00   0.0  0
 NXE  CONST_06  N8   O9   C5  N4  180.00   0.0  0
 NXE  CONST_07  C7   C6   C5  N4  180.00   0.0  0
 NXE  CONST_08  C10  C7   C6  C5  180.00   0.0  0
 NXE  CONST_09  C10  C7   N8  O9  180.00   0.0  0
 NXE  CONST_10  H5   C6   C5  O9  180.00   0.0  0
 NXE  CONST_11  O9   C5   N4  C2    0.00   0.0  0
 NXE  CONST_12  C6   C5   N4  C2  180.00   0.0  0
 NXE  CONST_13  H4   N4   C5  C6    0.00   0.0  0
 NXE  CONST_14  C5   N4   C2  C1  180.00   0.0  0
 NXE  CONST_15  O3   C2   N4  C5    0.00   0.0  0
 NXE  Var_01    F12  C10  C7  C6  -53.02  30.0  2
 NXE  Var_02    H1   C1   C2  N4  -85.34  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
 NXE  plan-1  N4   0.020
 NXE  plan-1  C5   0.020
 NXE  plan-1  C6   0.020
 NXE  plan-1  C7   0.020
 NXE  plan-1  O9   0.020
 NXE  plan-1  C10  0.020
 NXE  plan-1  N8   0.020
 NXE  plan-1  H5   0.020
 NXE  plan-2  C1   0.020
 NXE  plan-2  C2   0.020
 NXE  plan-2  N4   0.020
 NXE  plan-2  C5   0.020
 NXE  plan-2  O3   0.020
 NXE  plan-2  H4   0.020

