# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 19:26:39 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: (2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC1(F)CN(C1)C(=O)\C=C\n2cnc(n2)c3cc(cc(c3)C(F)(F)F)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
 K76  K76  (2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one  ligand  39  29  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K76
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
 K76  F3   F  F     0  -0.297   1.3743  -3.3678  -0.0019
 K76  C13  C  CT    0   1.065   2.6515  -2.9845   0.0040
 K76  F5   F  F     0  -0.310   3.2254  -3.5322   1.0828
 K76  F4   F  F     0  -0.311   3.2375  -3.5399  -1.0645
 K76  C10  C  CR6   0  -0.149   2.8091  -1.4939  -0.0011
 K76  C9   C  CR16  0  -0.302   4.0969  -0.9715   0.0208
 K76  C8   C  CR6   0  -0.155   4.2724   0.4033   0.0178
 K76  C12  C  CT    0   1.065   5.6629   0.9638  -0.0039
 K76  F8   F  F     0  -0.301   5.7084   2.2213   0.4419
 K76  F6   F  F     0  -0.306   6.5010   0.2443   0.7490
 K76  F7   F  F     0  -0.311   6.1645   0.9692  -1.2465
 K76  C7   C  CR16  0  -0.326   3.1763   1.2525  -0.0121
 K76  C11  C  CR16  0  -0.327   1.7091  -0.6557  -0.0262
 K76  C6   C  CR6   0   0.063   1.8910   0.7252  -0.0318
 K76  C5   C  CR5   0   0.373   0.7406   1.6259  -0.0558
 K76  N2   N  N     0  -0.468   0.8644   2.9786  -0.0672
 K76  C4   C  CR15  0   0.142  -0.3703   3.3921  -0.0886
 K76  N3   N  N     0  -0.278  -0.4990   1.2012  -0.0688
 K76  N1   N  NR5   0  -0.328  -1.2077   2.3342  -0.0899
 K76  C3   C  C1    0   0.108  -2.5932   2.3695  -0.1136
 K76  C2   C  C1    0  -0.468  -3.3688   1.2886  -0.1144
 K76  C1   C  C     0   0.558  -4.8353   1.4620  -0.1522
 K76  O    O  O     0  -0.494  -5.3878   2.5558  -0.1721
 K76  N1'  N  N     0  -0.497  -5.5384   0.3239  -0.1679
 K76  C1'  C  C     0  -0.343  -6.9782   0.1442  -0.2191
 K76  C3'  C  C     0  -0.357  -5.2022  -1.0943  -0.1493
 K76  C2'  C  C     0   0.669  -6.7103  -1.3642  -0.2097
 K76  F2   F  F     0  -0.325  -7.1259  -2.0260  -1.3105
 K76  F1   F  F     0  -0.324  -7.2153  -2.0296   0.8505
 K76  H1   H  HCR6  0   0.299   4.9533  -1.6333   0.0418
 K76  H2   H  HCR6  0   0.282   3.3021   2.3266  -0.0175
 K76  H3   H  HCR6  0   0.281   0.7045  -1.0555  -0.0410
 K76  H4   H  HCR5  0   0.325  -0.7152   4.4145  -0.1034
 K76  H5   H  H     0   0.312  -2.9992   3.3718  -0.1339
 K76  H7   H  H     0   0.301  -2.9417   0.2945  -0.0925
 K76  H9   H  H     0   0.280  -7.5119   0.5212   0.6551
 K76  H10  H  H     0   0.280  -7.4477   0.5215  -1.1292
 K76  H11  H  H     0   0.286  -4.6438  -1.4438  -1.0192
 K76  H12  H  H     0   0.286  -4.7176  -1.4354   0.7669

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
 K76  F8   C12  single    1.335  0.020  1.335
 K76  C12  F7   single    1.340  0.020  1.340
 K76  C12  C8   single    1.499  0.020  1.499
 K76  C12  F6   single    1.337  0.020  1.337
 K76  F4   C13  single    1.339  0.020  1.339
 K76  F3   C13  single    1.334  0.020  1.334
 K76  C9   C8   aromatic  1.386  0.020  1.386
 K76  C9   C10  aromatic  1.390  0.020  1.390
 K76  C8   C7   aromatic  1.387  0.020  1.387
 K76  F1   C2'  single    1.350  0.020  1.350
 K76  C13  C10  single    1.499  0.020  1.499
 K76  C13  F5   single    1.339  0.020  1.339
 K76  C10  C11  aromatic  1.383  0.020  1.383
 K76  C7   C6   aromatic  1.389  0.020  1.389
 K76  C11  C6   aromatic  1.393  0.020  1.393
 K76  C6   C5   single    1.461  0.020  1.461
 K76  C2'  C3'  single    1.533  0.020  1.533
 K76  C2'  C1'  single    1.532  0.020  1.532
 K76  C2'  F2   single    1.350  0.020  1.350
 K76  C3'  N1'  single    1.458  0.020  1.458
 K76  O    C1   double    1.226  0.020  1.226
 K76  N1'  C1   single    1.338  0.020  1.338
 K76  N1'  C1'  single    1.452  0.020  1.452
 K76  C1   C2   single    1.477  0.020  1.477
 K76  C2   C3   double    1.330  0.020  1.330
 K76  C5   N2   aromatic  1.358  0.020  1.358
 K76  C5   N3   aromatic  1.310  0.020  1.310
 K76  N2   C4   aromatic  1.302  0.020  1.302
 K76  N3   N1   aromatic  1.337  0.020  1.337
 K76  C4   N1   aromatic  1.349  0.020  1.349
 K76  N1   C3   single    1.386  0.020  1.386
 K76  C9   H1   single    0.930  0.020  1.080
 K76  C7   H2   single    0.930  0.020  1.080
 K76  C11  H3   single    0.930  0.020  1.080
 K76  C4   H4   single    0.930  0.020  1.080
 K76  C3   H5   single    0.930  0.020  1.080
 K76  C2   H7   single    0.930  0.020  1.080
 K76  C1'  H9   single    0.970  0.020  1.090
 K76  C1'  H10  single    0.970  0.020  1.090
 K76  C3'  H11  single    0.970  0.020  1.090
 K76  C3'  H12  single    0.970  0.020  1.090

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
 K76  C10  C13  F4   111.32  3.000
 K76  C10  C13  F5   111.38  3.000
 K76  F4   C13  F5   106.59  3.000
 K76  F5   C13  F3   107.25  3.000
 K76  C10  C13  F3   112.74  3.000
 K76  F4   C13  F3   107.24  3.000
 K76  C11  C10  C9   120.62  3.000
 K76  C11  C10  C13  121.27  3.000
 K76  C9   C10  C13  118.11  3.000
 K76  H1   C9   C8   120.41  3.000
 K76  H1   C9   C10  120.23  3.000
 K76  C8   C9   C10  119.35  3.000
 K76  C7   C8   C12  120.25  3.000
 K76  C7   C8   C9   120.48  3.000
 K76  C12  C8   C9   119.23  3.000
 K76  F7   C12  F6   106.85  3.000
 K76  F6   C12  F8   107.31  3.000
 K76  F7   C12  F8   107.05  3.000
 K76  F6   C12  C8   111.84  3.000
 K76  F7   C12  C8   111.22  3.000
 K76  F8   C12  C8   112.26  3.000
 K76  H2   C7   C6   118.98  3.000
 K76  H2   C7   C8   121.08  3.000
 K76  C6   C7   C8   119.94  3.000
 K76  H3   C11  C6   119.20  3.000
 K76  H3   C11  C10  121.00  3.000
 K76  C6   C11  C10  119.80  3.000
 K76  C5   C6   C11  120.55  3.000
 K76  C5   C6   C7   119.64  3.000
 K76  C11  C6   C7   119.80  3.000
 K76  N3   C5   N2   114.13  3.000
 K76  N3   C5   C6   123.04  3.000
 K76  N2   C5   C6   122.83  3.000
 K76  C4   N2   C5   103.29  3.000
 K76  H4   C4   N1   122.99  3.000
 K76  H4   C4   N2   127.16  3.000
 K76  N1   C4   N2   109.85  3.000
 K76  N1   N3   C5   103.12  3.000
 K76  C3   N1   N3   123.49  3.000
 K76  C3   N1   C4   126.90  3.000
 K76  N3   N1   C4   109.61  3.000
 K76  H5   C3   C2   122.28  3.000
 K76  H5   C3   N1   113.52  3.000
 K76  C2   C3   N1   124.19  3.000
 K76  H7   C2   C1   120.01  3.000
 K76  H7   C2   C3   121.08  3.000
 K76  C1   C2   C3   118.91  3.000
 K76  N1'  C1   O    121.47  3.000
 K76  N1'  C1   C2   114.97  3.000
 K76  O    C1   C2   123.56  3.000
 K76  C3'  N1'  C1'   96.24  3.000
 K76  C1'  N1'  C1   128.82  3.000
 K76  C3'  N1'  C1   134.93  3.000
 K76  H10  C1'  H9   109.77  3.000
 K76  H10  C1'  C2'  114.88  3.000
 K76  H9   C1'  C2'  114.88  3.000
 K76  H10  C1'  N1'  114.41  3.000
 K76  H9   C1'  N1'  114.46  3.000
 K76  C2'  C1'  N1'   87.03  3.000
 K76  H12  C3'  H11  110.00  3.000
 K76  H12  C3'  C2'  114.51  3.000
 K76  H11  C3'  C2'  114.55  3.000
 K76  H12  C3'  N1'  114.66  3.000
 K76  H11  C3'  N1'  114.80  3.000
 K76  C2'  C3'  N1'   86.79  3.000
 K76  F1   C2'  F2   106.48  3.000
 K76  F2   C2'  C3'  114.91  3.000
 K76  F1   C2'  C3'  115.08  3.000
 K76  F2   C2'  C1'  115.08  3.000
 K76  C3'  C2'  C1'   89.94  3.000
 K76  F1   C2'  C1'  115.13  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
 K76  CONST_01  C7   C8   C9   C10     0.00   0.0  0
 K76  CONST_02  C7   C6   C11  C10     0.00   0.0  0
 K76  CONST_03  C5   C6   C11  C10   180.00   0.0  0
 K76  CONST_04  C6   C7   C8   C9      0.00   0.0  0
 K76  CONST_05  C6   C11  C10  C9      0.00   0.0  0
 K76  CONST_06  C11  C10  C9   C8      0.00   0.0  0
 K76  CONST_07  C11  C6   C7   C8      0.00   0.0  0
 K76  CONST_08  C5   C6   C7   C8    180.00   0.0  0
 K76  CONST_09  N2   C5   C6   C7      0.00   0.0  0
 K76  CONST_10  N3   C5   C6   C7    180.00   0.0  0
 K76  CONST_11  N2   C5   C6   C11   180.00   0.0  0
 K76  CONST_12  N3   C5   C6   C11     0.00   0.0  0
 K76  CONST_13  C4   N2   C5   C6    180.00   0.0  0
 K76  CONST_14  N1   N3   C5   C6    180.00   0.0  0
 K76  CONST_15  N1   C4   N2   C5      0.00   0.0  0
 K76  CONST_16  C4   N1   N3   C5      0.00   0.0  0
 K76  CONST_17  N1   N3   C5   N2      0.00   0.0  0
 K76  CONST_18  N3   N1   C4   N2      0.00   0.0  0
 K76  CONST_19  N3   C5   N2   C4      0.00   0.0  0
 K76  CONST_20  C8   C9   C10  C13   180.00   0.0  0
 K76  CONST_21  C6   C11  C10  C13   180.00   0.0  0
 K76  CONST_22  C12  C8   C9   C10   180.00   0.0  0
 K76  CONST_23  C6   C7   C8   C12   180.00   0.0  0
 K76  CONST_24  C3   N1   N3   C5    180.00   0.0  0
 K76  CONST_25  C3   N1   C4   N2    180.00   0.0  0
 K76  CONST_26  H2   C7   C8   C9    180.00   0.0  0
 K76  CONST_27  H3   C11  C10  C9    180.00   0.0  0
 K76  CONST_28  H1   C9   C8   C7    180.00   0.0  0
 K76  CONST_29  H4   C4   N2   C5    180.00   0.0  0
 K76  CONST_30  C3'  N1'  C1   C2      0.00   0.0  0
 K76  CONST_31  C1'  N1'  C1   C2    180.00   0.0  0
 K76  CONST_32  C3'  N1'  C1   O     180.00   0.0  0
 K76  CONST_33  C1'  N1'  C1   O       0.00   0.0  0
 K76  Var_01    C1'  C2'  C3'  N1'    -0.26  30.0  1
 K76  Var_02    C9   C10  C13  F3    179.23  30.0  2
 K76  Var_03    F8   C12  C8   C9   -158.80  30.0  2
 K76  Var_04    C2   C3   N1   C4    179.96  30.0  2
 K76  Var_05    C1   C2   C3   N1   -179.51   0.0  2
 K76  Var_06    N1'  C1   C2   C3    179.17  30.0  2

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
 K76  plan-1  C6   0.020
 K76  plan-1  C5   0.020
 K76  plan-1  N2   0.020
 K76  plan-1  C4   0.020
 K76  plan-1  N3   0.020
 K76  plan-1  N1   0.020
 K76  plan-1  C3   0.020
 K76  plan-1  H4   0.020
 K76  plan-2  C13  0.020
 K76  plan-2  C10  0.020
 K76  plan-2  C9   0.020
 K76  plan-2  C8   0.020
 K76  plan-2  C12  0.020
 K76  plan-2  C7   0.020
 K76  plan-2  C11  0.020
 K76  plan-2  C6   0.020
 K76  plan-2  C5   0.020
 K76  plan-2  H1   0.020
 K76  plan-2  H2   0.020
 K76  plan-2  H3   0.020
 K76  plan-3  C2   0.020
 K76  plan-3  C1   0.020
 K76  plan-3  O    0.020
 K76  plan-3  N1'  0.020
 K76  plan-3  C1'  0.020
 K76  plan-3  C3'  0.020
 K76  plan-4  N1   0.020
 K76  plan-4  C3   0.020
 K76  plan-4  C2   0.020
 K76  plan-4  C1   0.020
 K76  plan-4  H5   0.020
 K76  plan-4  H7   0.020

