# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 02:57:48 2021
#   Inital geometry file: a 66 line input string
#   Ligand name: 2-azanyl-~{N}-[3-(trifluoromethyloxy)phenyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC(=O)Nc1cccc(OC(F)(F)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
 FZ0  FZ0  2-azanyl-~{N}-[3-(trifluoromethyloxy)phenyl]ethanamide  ligand  25  16  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FZ0
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
 FZ0  C1   C  CR16  0  -0.312  -1.4008  -34.5879  -62.8156
 FZ0  C2   C  CR6   0   0.395  -1.5229  -35.7277  -62.0176
 FZ0  C3   C  CR16  0  -0.407  -1.5856  -36.9819  -62.6307
 FZ0  C4   C  CR6   0   0.333  -1.5264  -37.0751  -64.0062
 FZ0  C5   C  CR16  0  -0.319  -1.4113  -35.9589  -64.8153
 FZ0  C6   C  CR16  0  -0.244  -1.3507  -34.7203  -64.1957
 FZ0  N7   N  NH1   0  -0.750  -1.5806  -35.7147  -60.6254
 FZ0  C8   C  C     0   0.529  -1.6404  -34.6551  -59.7717
 FZ0  C9   C  CH2   0  -0.417  -1.6327  -35.0718  -58.3119
 FZ0  N10  N  NH2   0  -0.790  -1.9199  -33.9500  -57.4489
 FZ0  O11  O  O     0  -0.458  -1.6647  -33.4935  -60.1245
 FZ0  O12  O  O2    0  -0.525  -1.6516  -38.3309  -64.5915
 FZ0  C13  C  CT    0   1.072  -0.5326  -39.0264  -64.8264
 FZ0  F14  F  F     0  -0.277  -0.8818  -40.1713  -65.3911
 FZ0  F15  F  F     0  -0.299   0.1501  -39.2989  -63.7126
 FZ0  F16  F  F     0  -0.299   0.3074  -38.3923  -65.6465
 FZ0  H1   H  HCR6  0   0.287  -1.3495  -33.6059  -62.3768
 FZ0  H2   H  HCR6  0   0.291  -1.7006  -37.8765  -62.0305
 FZ0  H3   H  HCR6  0   0.279  -1.3856  -36.0478  -65.8926
 FZ0  H4   H  HCR6  0   0.272  -1.2599  -33.8298  -64.8031
 FZ0  H5   H  HNH1  0   0.420  -1.5938  -36.6277  -60.1943
 FZ0  H6   H  HCH2  0   0.265  -2.3926  -35.8428  -58.1610
 FZ0  H7   H  HCH2  0   0.249  -0.6649  -35.5614  -58.1248
 FZ0  H8   H  HNH2  0   0.357  -1.9506  -34.2795  -56.4933
 FZ0  H9   H  HNH2  0   0.348  -1.1592  -33.2847  -57.4881

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
 FZ0  F16  C13  single    1.334  0.020  1.334
 FZ0  F14  C13  single    1.324  0.020  1.324
 FZ0  C13  O12  single    1.338  0.020  1.338
 FZ0  C13  F15  single    1.335  0.020  1.335
 FZ0  C5   C6   aromatic  1.386  0.020  1.386
 FZ0  C5   C4   aromatic  1.384  0.020  1.384
 FZ0  O12  C4   single    1.391  0.020  1.391
 FZ0  C6   C1   aromatic  1.387  0.020  1.387
 FZ0  C4   C3   aromatic  1.380  0.020  1.380
 FZ0  C1   C2   aromatic  1.397  0.020  1.397
 FZ0  C3   C2   aromatic  1.398  0.020  1.398
 FZ0  C2   N7   single    1.393  0.020  1.393
 FZ0  N7   C8   single    1.362  0.020  1.362
 FZ0  O11  C8   double    1.214  0.020  1.214
 FZ0  C8   C9   single    1.518  0.020  1.518
 FZ0  C9   N10  single    1.444  0.020  1.444
 FZ0  C1   H1   single    0.930  0.020  1.080
 FZ0  C3   H2   single    0.930  0.020  1.080
 FZ0  C5   H3   single    0.930  0.020  1.080
 FZ0  C6   H4   single    0.930  0.020  1.080
 FZ0  N7   H5   single    0.860  0.020  1.020
 FZ0  C9   H6   single    0.970  0.020  1.090
 FZ0  C9   H7   single    0.970  0.020  1.090
 FZ0  N10  H8   single    0.890  0.020  1.040
 FZ0  N10  H9   single    0.890  0.020  1.040

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
 FZ0  H1   C1   C6   119.39  3.000
 FZ0  H1   C1   C2   121.03  3.000
 FZ0  C6   C1   C2   119.58  3.000
 FZ0  N7   C2   C3   116.41  3.000
 FZ0  N7   C2   C1   124.53  3.000
 FZ0  C3   C2   C1   119.06  3.000
 FZ0  H2   C3   C4   120.07  3.000
 FZ0  H2   C3   C2   120.19  3.000
 FZ0  C4   C3   C2   119.73  3.000
 FZ0  O12  C4   C5   119.32  3.000
 FZ0  O12  C4   C3   118.46  3.000
 FZ0  C5   C4   C3   122.15  3.000
 FZ0  H3   C5   C6   121.18  3.000
 FZ0  H3   C5   C4   121.22  3.000
 FZ0  C6   C5   C4   117.59  3.000
 FZ0  H4   C6   C5   119.22  3.000
 FZ0  H4   C6   C1   118.88  3.000
 FZ0  C5   C6   C1   121.89  3.000
 FZ0  H5   N7   C8   115.80  3.000
 FZ0  H5   N7   C2   114.75  3.000
 FZ0  C8   N7   C2   129.44  3.000
 FZ0  O11  C8   C9   122.82  3.000
 FZ0  C9   C8   N7   112.89  3.000
 FZ0  O11  C8   N7   124.27  3.000
 FZ0  H7   C9   H6   105.90  3.000
 FZ0  H7   C9   N10  114.76  3.000
 FZ0  H6   C9   N10  109.09  3.000
 FZ0  H7   C9   C8   106.86  3.000
 FZ0  H6   C9   C8   108.84  3.000
 FZ0  N10  C9   C8   111.13  3.000
 FZ0  H9   N10  H8   105.89  3.000
 FZ0  H9   N10  C9   109.77  3.000
 FZ0  H8   N10  C9   108.52  3.000
 FZ0  C13  O12  C4   117.89  3.000
 FZ0  F16  C13  F15  106.73  3.000
 FZ0  F15  C13  F14  108.33  3.000
 FZ0  F16  C13  F14  108.36  3.000
 FZ0  F15  C13  O12  112.79  3.000
 FZ0  F14  C13  O12  107.69  3.000
 FZ0  F16  C13  O12  112.79  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
 FZ0  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 FZ0  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 FZ0  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 FZ0  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 FZ0  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 FZ0  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 FZ0  CONST_07  O12  C4   C3   C2   180.00   0.0  0
 FZ0  CONST_08  N7   C2   C3   C4   180.00   0.0  0
 FZ0  CONST_09  O12  C4   C5   C6   180.00   0.0  0
 FZ0  CONST_10  N7   C2   C1   C6   180.00   0.0  0
 FZ0  CONST_11  H3   C5   C6   C1   180.00   0.0  0
 FZ0  CONST_12  H2   C3   C2   C1   180.00   0.0  0
 FZ0  CONST_13  H4   C6   C1   C2   180.00   0.0  0
 FZ0  CONST_14  H1   C1   C2   C3   180.00   0.0  0
 FZ0  CONST_15  C8   N7   C2   C1     0.00   0.0  0
 FZ0  CONST_16  C8   N7   C2   C3   180.00   0.0  0
 FZ0  CONST_17  H5   N7   C2   C1   180.00   0.0  0
 FZ0  CONST_18  O11  C8   N7   C2     0.00   0.0  0
 FZ0  CONST_19  C9   C8   N7   C2   180.00   0.0  0
 FZ0  Var_01    F16  C13  O12  C4   -59.94  30.0  2
 FZ0  Var_02    N10  C9   C8   N7  -170.43  30.0  3
 FZ0  Var_03    H8   N10  C9   C8   177.21  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
 FZ0  plan-1  C1   0.020
 FZ0  plan-1  C2   0.020
 FZ0  plan-1  C3   0.020
 FZ0  plan-1  C4   0.020
 FZ0  plan-1  C5   0.020
 FZ0  plan-1  C6   0.020
 FZ0  plan-1  N7   0.020
 FZ0  plan-1  O12  0.020
 FZ0  plan-1  H1   0.020
 FZ0  plan-1  H2   0.020
 FZ0  plan-1  H3   0.020
 FZ0  plan-1  H4   0.020
 FZ0  plan-2  C2   0.020
 FZ0  plan-2  N7   0.020
 FZ0  plan-2  C8   0.020
 FZ0  plan-2  C9   0.020
 FZ0  plan-2  O11  0.020
 FZ0  plan-2  H5   0.020

