# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 22:39:41 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 1-(2-{[3-(trifluoromethyl)phenyl]amino}phenyl)ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1ccccc1Nc2cccc(c2)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
 HUY  HUY  1-(2-{[3-(trifluoromethyl)phenyl]amino}phenyl)ethan-1-one  ligand  32  20  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HUY
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
 HUY  C3   C  CH3   0  -0.770   2.6848  -2.5727   1.1419
 HUY  C4   C  C     0   0.365   2.1728  -1.6260   0.0861
 HUY  O1   O  O     0  -0.375   1.2223  -1.9208  -0.6036
 HUY  C5   C  CR6   0  -0.082   2.9002  -0.3384  -0.1044
 HUY  C6   C  CR16  0  -0.271   4.2694  -0.3036   0.1714
 HUY  C7   C  CR16  0  -0.234   5.0581   0.7805  -0.1667
 HUY  C8   C  CR16  0  -0.224   4.4681   1.8751  -0.7830
 HUY  C9   C  CR16  0  -0.308   3.1053   1.8905  -1.0141
 HUY  C10  C  CR6   0   0.357   2.2998   0.8008  -0.6782
 HUY  N2   N  NH1   0  -0.788   0.9407   0.8970  -0.9381
 HUY  C11  C  CR6   0   0.412  -0.0951   0.5567  -0.0849
 HUY  C12  C  CR16  0  -0.291   0.0902   0.3627   1.2863
 HUY  C13  C  CR16  0  -0.208  -0.9823   0.0387   2.0943
 HUY  C14  C  CR16  0  -0.299  -2.2650  -0.0799   1.5755
 HUY  C15  C  CR6   0  -0.171  -2.4531   0.1329   0.2186
 HUY  C16  C  CT    0   1.050  -3.8090   0.0217  -0.4042
 HUY  F1   F  F     0  -0.313  -4.1637   1.1543  -1.0274
 HUY  F2   F  F     0  -0.315  -3.8515  -0.9476  -1.3325
 HUY  F3   F  F     0  -0.302  -4.7664  -0.2525   0.4862
 HUY  C17  C  CR16  0  -0.350  -1.3796   0.4379  -0.6079
 HUY  H1   H  HCH3  0   0.251   2.9531  -2.0566   2.0632
 HUY  H2   H  HCH3  0   0.268   1.9314  -3.3263   1.3579
 HUY  H3   H  HCH3  0   0.258   3.5784  -3.0920   0.7905
 HUY  H4   H  HCR6  0   0.246   4.7435  -1.1617   0.6278
 HUY  H5   H  HCR6  0   0.242   6.1184   0.7683   0.0411
 HUY  H6   H  HCR6  0   0.247   5.0644   2.7330  -1.0625
 HUY  H7   H  HCR6  0   0.238   2.6490   2.7718  -1.4475
 HUY  H8   H  HNH1  0   0.368   0.6938   1.5167  -1.6910
 HUY  H9   H  HCR6  0   0.261   1.0696   0.4817   1.7307
 HUY  H10  H  HCR6  0   0.246  -0.8210  -0.1066   3.1535
 HUY  H11  H  HCR6  0   0.247  -3.0876  -0.3243   2.2312
 HUY  H12  H  HCR6  0   0.243  -1.5263   0.5789  -1.6725

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
 HUY  F1   C16  single    1.340  0.020  1.340
 HUY  C3   C4   single    1.508  0.020  1.508
 HUY  C16  F2   single    1.343  0.020  1.343
 HUY  C16  F3   single    1.336  0.020  1.336
 HUY  C16  C15  single    1.496  0.020  1.496
 HUY  O1   C4   double    1.211  0.020  1.211
 HUY  C4   C5   single    1.491  0.020  1.491
 HUY  C15  C17  aromatic  1.389  0.020  1.389
 HUY  C15  C14  aromatic  1.386  0.020  1.386
 HUY  C17  C11  aromatic  1.392  0.020  1.392
 HUY  C14  C13  aromatic  1.389  0.020  1.389
 HUY  C11  N2   single    1.384  0.020  1.384
 HUY  C11  C12  aromatic  1.397  0.020  1.397
 HUY  N2   C10  single    1.387  0.020  1.387
 HUY  C5   C6   aromatic  1.397  0.020  1.397
 HUY  C5   C10  aromatic  1.410  0.020  1.410
 HUY  C13  C12  aromatic  1.381  0.020  1.381
 HUY  C6   C7   aromatic  1.383  0.020  1.383
 HUY  C10  C9   aromatic  1.396  0.020  1.396
 HUY  C7   C8   aromatic  1.388  0.020  1.388
 HUY  C9   C8   aromatic  1.382  0.020  1.382
 HUY  C3   H1   single    0.970  0.020  1.090
 HUY  C3   H2   single    0.970  0.020  1.090
 HUY  C3   H3   single    0.970  0.020  1.090
 HUY  C6   H4   single    0.930  0.020  1.080
 HUY  C7   H5   single    0.930  0.020  1.080
 HUY  C8   H6   single    0.930  0.020  1.080
 HUY  C9   H7   single    0.930  0.020  1.080
 HUY  N2   H8   single    0.890  0.020  1.040
 HUY  C12  H9   single    0.930  0.020  1.080
 HUY  C13  H10  single    0.930  0.020  1.080
 HUY  C14  H11  single    0.930  0.020  1.080
 HUY  C17  H12  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
 HUY  H3   C3   H2   107.55  3.000
 HUY  H3   C3   H1   107.21  3.000
 HUY  H2   C3   H1   109.33  3.000
 HUY  H3   C3   C4   110.57  3.000
 HUY  H2   C3   C4   109.82  3.000
 HUY  H1   C3   C4   112.23  3.000
 HUY  C5   C4   O1   121.36  3.000
 HUY  C5   C4   C3   117.78  3.000
 HUY  O1   C4   C3   120.84  3.000
 HUY  C10  C5   C6   118.53  3.000
 HUY  C10  C5   C4   122.82  3.000
 HUY  C6   C5   C4   118.32  3.000
 HUY  H4   C6   C7   118.38  3.000
 HUY  H4   C6   C5   119.55  3.000
 HUY  C7   C6   C5   122.02  3.000
 HUY  H5   C7   C8   120.76  3.000
 HUY  H5   C7   C6   120.26  3.000
 HUY  C8   C7   C6   118.98  3.000
 HUY  H6   C8   C9   119.44  3.000
 HUY  H6   C8   C7   120.40  3.000
 HUY  C9   C8   C7   120.14  3.000
 HUY  H7   C9   C10  119.23  3.000
 HUY  H7   C9   C8   119.44  3.000
 HUY  C10  C9   C8   121.32  3.000
 HUY  N2   C10  C9   117.79  3.000
 HUY  C9   C10  C5   118.87  3.000
 HUY  N2   C10  C5   123.34  3.000
 HUY  H8   N2   C11  115.41  3.000
 HUY  H8   N2   C10  115.05  3.000
 HUY  C11  N2   C10  126.92  3.000
 HUY  C17  C11  C12  118.64  3.000
 HUY  C12  C11  N2   122.66  3.000
 HUY  C17  C11  N2   118.68  3.000
 HUY  H9   C12  C13  119.23  3.000
 HUY  H9   C12  C11  120.52  3.000
 HUY  C13  C12  C11  120.24  3.000
 HUY  H10  C13  C14  119.49  3.000
 HUY  H10  C13  C12  119.25  3.000
 HUY  C14  C13  C12  121.24  3.000
 HUY  H11  C14  C15  121.72  3.000
 HUY  H11  C14  C13  119.73  3.000
 HUY  C15  C14  C13  118.55  3.000
 HUY  C17  C15  C16  117.98  3.000
 HUY  C17  C15  C14  120.75  3.000
 HUY  C16  C15  C14  121.26  3.000
 HUY  F3   C16  F2   106.85  3.000
 HUY  F3   C16  F1   107.08  3.000
 HUY  F2   C16  F1   106.27  3.000
 HUY  F3   C16  C15  112.78  3.000
 HUY  F2   C16  C15  111.72  3.000
 HUY  F1   C16  C15  111.75  3.000
 HUY  H12  C17  C15  120.56  3.000
 HUY  H12  C17  C11  118.87  3.000
 HUY  C15  C17  C11  120.56  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
 HUY  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 HUY  CONST_02  C8   C9   C10  C5      0.00   0.0  0
 HUY  CONST_03  C9   C10  C5   C6      0.00   0.0  0
 HUY  CONST_04  C9   C8   C7   C6      0.00   0.0  0
 HUY  CONST_05  C10  C5   C6   C7      0.00   0.0  0
 HUY  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 HUY  CONST_07  C14  C15  C17  C11     0.00   0.0  0
 HUY  CONST_08  C14  C13  C12  C11     0.00   0.0  0
 HUY  CONST_09  C15  C17  C11  C12     0.00   0.0  0
 HUY  CONST_10  C15  C14  C13  C12     0.00   0.0  0
 HUY  CONST_11  C17  C15  C14  C13     0.00   0.0  0
 HUY  CONST_12  C17  C11  C12  C13     0.00   0.0  0
 HUY  CONST_13  C7   C6   C5   C4    180.00   0.0  0
 HUY  CONST_14  C9   C10  C5   C4    180.00   0.0  0
 HUY  CONST_15  N2   C10  C5   C6    180.00   0.0  0
 HUY  CONST_16  N2   C10  C9   C8    180.00   0.0  0
 HUY  CONST_17  C15  C17  C11  N2    180.00   0.0  0
 HUY  CONST_18  C13  C12  C11  N2    180.00   0.0  0
 HUY  CONST_19  C16  C15  C17  C11   180.00   0.0  0
 HUY  CONST_20  C16  C15  C14  C13   180.00   0.0  0
 HUY  CONST_21  H5   C7   C6   C5    180.00   0.0  0
 HUY  CONST_22  H7   C9   C10  C5    180.00   0.0  0
 HUY  CONST_23  H6   C8   C7   C6    180.00   0.0  0
 HUY  CONST_24  H4   C6   C7   C8    180.00   0.0  0
 HUY  CONST_25  H10  C13  C12  C11   180.00   0.0  0
 HUY  CONST_26  H12  C17  C11  C12   180.00   0.0  0
 HUY  CONST_27  H11  C14  C13  C12   180.00   0.0  0
 HUY  CONST_28  H9   C12  C13  C14   180.00   0.0  0
 HUY  Var_01    C11  N2   C10  C5     46.37  30.0  2
 HUY  Var_02    C17  C11  N2   C10  -165.94  30.0  2
 HUY  Var_03    C6   C5   C4   C3     29.71  30.0  2
 HUY  Var_04    F1   C16  C15  C14   122.66  30.0  3
 HUY  Var_05    H1   C3   C4   C5     43.15  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
 HUY  plan-1  C4   0.020
 HUY  plan-1  C5   0.020
 HUY  plan-1  C6   0.020
 HUY  plan-1  C7   0.020
 HUY  plan-1  C8   0.020
 HUY  plan-1  C9   0.020
 HUY  plan-1  C10  0.020
 HUY  plan-1  N2   0.020
 HUY  plan-1  H4   0.020
 HUY  plan-1  H5   0.020
 HUY  plan-1  H6   0.020
 HUY  plan-1  H7   0.020
 HUY  plan-2  N2   0.020
 HUY  plan-2  C11  0.020
 HUY  plan-2  C12  0.020
 HUY  plan-2  C13  0.020
 HUY  plan-2  C14  0.020
 HUY  plan-2  C15  0.020
 HUY  plan-2  C16  0.020
 HUY  plan-2  C17  0.020
 HUY  plan-2  H9   0.020
 HUY  plan-2  H10  0.020
 HUY  plan-2  H11  0.020
 HUY  plan-2  H12  0.020
 HUY  plan-3  C3   0.020
 HUY  plan-3  C4   0.020
 HUY  plan-3  O1   0.020
 HUY  plan-3  C5   0.020

