# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 11:49:14 2022
#   Inital geometry file: a 88 line input string
#   Ligand name: (~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cccc(c1)C(=O)/C=C/c2ccccc2
#
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
 SKB  SKB  "(E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one"
  ligand  31  20  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SKB
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
 SKB  FAR  F  F     0  -0.313  46.9149  159.9170  30.9349
 SKB  CAQ  C  CT    0   1.058  47.5339  158.9086  31.5657
 SKB  FAS  F  F     0  -0.313  47.8424  159.3588  32.7899
 SKB  FAT  F  F     0  -0.300  46.6373  157.9321  31.7218
 SKB  CAN  C  CR6   0  -0.173  48.7543  158.4609  30.8216
 SKB  CAO  C  CR16  0  -0.320  48.8766  157.1637  30.3572
 SKB  CAM  C  CR16  0  -0.262  49.7767  159.3836  30.6058
 SKB  CAL  C  CR16  0  -0.224  50.9125  158.9991  29.9167
 SKB  CAK  C  CR16  0  -0.284  51.0282  157.7045  29.4291
 SKB  CAJ  C  CR6   0   0.024  50.0140  156.7769  29.6465
 SKB  CAI  C  C     0   0.350  50.1090  155.3600  29.1815
 SKB  OAP  O  O     0  -0.401  49.4383  154.5009  29.7249
 SKB  CAH  C  C1    0  -0.390  51.0069  155.0610  28.0550
 SKB  CAG  C  C1    0  -0.224  51.2088  153.7988  27.6479
 SKB  CAB  C  CR6   0   0.149  52.0484  153.3620  26.5402
 SKB  CAA  C  CR16  0  -0.311  52.8143  154.2427  25.7673
 SKB  CAF  C  CR16  0  -0.231  53.5893  153.7704  24.7236
 SKB  CAE  C  CR16  0  -0.255  53.6175  152.4102  24.4295
 SKB  CAD  C  CR16  0  -0.238  52.8651  151.5251  25.1882
 SKB  CAC  C  CR16  0  -0.301  52.0884  151.9984  26.2348
 SKB  H1   H  HCR6  0   0.274  48.0940  156.4373  30.5275
 SKB  H2   H  HCR6  0   0.283  49.6943  160.3995  30.9713
 SKB  H3   H  HCR6  0   0.277  51.7116  159.7096  29.7551
 SKB  H4   H  HCR6  0   0.272  51.9296  157.4276  28.8992
 SKB  H5   H  H     0   0.275  51.4808  155.8889  27.5450
 SKB  H6   H  H     0   0.268  50.7022  153.0026  28.1857
 SKB  H7   H  HCR6  0   0.259  52.8116  155.3040  25.9804
 SKB  H8   H  HCR6  0   0.263  54.1770  154.4633  24.1359
 SKB  H9   H  HCR6  0   0.264  54.2258  152.0452  23.6123
 SKB  H10  H  HCR6  0   0.262  52.8833  150.4662  24.9664
 SKB  H11  H  HCR6  0   0.262  51.5015  151.3047  26.8250

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
 SKB  CAE  CAF  aromatic  1.392  0.020  1.392
 SKB  CAE  CAD  aromatic  1.387  0.020  1.387
 SKB  CAF  CAA  aromatic  1.383  0.020  1.383
 SKB  CAD  CAC  aromatic  1.387  0.020  1.387
 SKB  CAA  CAB  aromatic  1.400  0.020  1.400
 SKB  CAC  CAB  aromatic  1.398  0.020  1.398
 SKB  CAB  CAG  single    1.457  0.020  1.457
 SKB  CAG  CAH  double    1.342  0.020  1.342
 SKB  CAH  CAI  single    1.471  0.020  1.471
 SKB  CAI  CAJ  single    1.494  0.020  1.494
 SKB  CAI  OAP  double    1.218  0.020  1.218
 SKB  CAK  CAJ  aromatic  1.392  0.020  1.392
 SKB  CAK  CAL  aromatic  1.388  0.020  1.388
 SKB  CAJ  CAO  aromatic  1.396  0.020  1.396
 SKB  CAL  CAM  aromatic  1.383  0.020  1.383
 SKB  CAO  CAN  aromatic  1.383  0.020  1.383
 SKB  CAM  CAN  aromatic  1.394  0.020  1.394
 SKB  CAN  CAQ  single    1.498  0.020  1.498
 SKB  FAR  CAQ  single    1.341  0.020  1.341
 SKB  FAT  CAQ  single    1.335  0.020  1.335
 SKB  CAQ  FAS  single    1.340  0.020  1.340
 SKB  CAO  H1   single    0.930  0.020  1.080
 SKB  CAM  H2   single    0.930  0.020  1.080
 SKB  CAL  H3   single    0.930  0.020  1.080
 SKB  CAK  H4   single    0.930  0.020  1.080
 SKB  CAH  H5   single    0.930  0.020  1.080
 SKB  CAG  H6   single    0.930  0.020  1.080
 SKB  CAA  H7   single    0.930  0.020  1.080
 SKB  CAF  H8   single    0.930  0.020  1.080
 SKB  CAE  H9   single    0.930  0.020  1.080
 SKB  CAD  H10  single    0.930  0.020  1.080
 SKB  CAC  H11  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
 SKB  CAN  CAQ  FAT  112.75  3.000
 SKB  FAT  CAQ  FAS  107.06  3.000
 SKB  CAN  CAQ  FAS  111.50  3.000
 SKB  FAS  CAQ  FAR  106.46  3.000
 SKB  FAT  CAQ  FAR  107.17  3.000
 SKB  CAN  CAQ  FAR  111.55  3.000
 SKB  CAM  CAN  CAO  120.26  3.000
 SKB  CAM  CAN  CAQ  118.47  3.000
 SKB  CAO  CAN  CAQ  121.28  3.000
 SKB  H1   CAO  CAJ  118.93  3.000
 SKB  H1   CAO  CAN  120.87  3.000
 SKB  CAJ  CAO  CAN  120.19  3.000
 SKB  H2   CAM  CAL  119.44  3.000
 SKB  H2   CAM  CAN  120.86  3.000
 SKB  CAL  CAM  CAN  119.70  3.000
 SKB  H3   CAL  CAK  119.91  3.000
 SKB  H3   CAL  CAM  119.91  3.000
 SKB  CAK  CAL  CAM  120.18  3.000
 SKB  H4   CAK  CAJ  120.88  3.000
 SKB  H4   CAK  CAL  118.70  3.000
 SKB  CAJ  CAK  CAL  120.40  3.000
 SKB  CAI  CAJ  CAK  122.49  3.000
 SKB  CAK  CAJ  CAO  119.25  3.000
 SKB  CAI  CAJ  CAO  118.23  3.000
 SKB  CAH  CAI  OAP  122.30  3.000
 SKB  OAP  CAI  CAJ  119.67  3.000
 SKB  CAH  CAI  CAJ  118.02  3.000
 SKB  H5   CAH  CAG  120.74  3.000
 SKB  H5   CAH  CAI  118.22  3.000
 SKB  CAG  CAH  CAI  121.02  3.000
 SKB  H6   CAG  CAB  115.18  3.000
 SKB  H6   CAG  CAH  117.98  3.000
 SKB  CAB  CAG  CAH  126.83  3.000
 SKB  CAC  CAB  CAA  118.52  3.000
 SKB  CAC  CAB  CAG  118.36  3.000
 SKB  CAA  CAB  CAG  123.12  3.000
 SKB  H7   CAA  CAF  119.00  3.000
 SKB  H7   CAA  CAB  120.45  3.000
 SKB  CAF  CAA  CAB  120.55  3.000
 SKB  H8   CAF  CAE  120.00  3.000
 SKB  H8   CAF  CAA  119.70  3.000
 SKB  CAE  CAF  CAA  120.30  3.000
 SKB  H9   CAE  CAD  120.17  3.000
 SKB  H9   CAE  CAF  120.04  3.000
 SKB  CAD  CAE  CAF  119.79  3.000
 SKB  H10  CAD  CAC  119.88  3.000
 SKB  H10  CAD  CAE  120.21  3.000
 SKB  CAC  CAD  CAE  119.92  3.000
 SKB  H11  CAC  CAD  119.74  3.000
 SKB  H11  CAC  CAB  119.34  3.000
 SKB  CAD  CAC  CAB  120.92  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
 SKB  CONST_01  CAK  CAJ  CAO  CAN     0.00   0.0  0
 SKB  CONST_02  CAK  CAL  CAM  CAN     0.00   0.0  0
 SKB  CONST_03  CAL  CAK  CAJ  CAO     0.00   0.0  0
 SKB  CONST_04  CAL  CAM  CAN  CAO     0.00   0.0  0
 SKB  CONST_05  CAJ  CAK  CAL  CAM     0.00   0.0  0
 SKB  CONST_06  CAJ  CAO  CAN  CAM     0.00   0.0  0
 SKB  CONST_07  CAE  CAF  CAA  CAB     0.00   0.0  0
 SKB  CONST_08  CAE  CAD  CAC  CAB     0.00   0.0  0
 SKB  CONST_09  CAD  CAE  CAF  CAA     0.00   0.0  0
 SKB  CONST_10  CAD  CAC  CAB  CAA     0.00   0.0  0
 SKB  CONST_11  CAC  CAD  CAE  CAF     0.00   0.0  0
 SKB  CONST_12  CAC  CAB  CAA  CAF     0.00   0.0  0
 SKB  CONST_13  CAJ  CAO  CAN  CAQ   180.00   0.0  0
 SKB  CONST_14  CAL  CAM  CAN  CAQ   180.00   0.0  0
 SKB  CONST_15  CAI  CAJ  CAO  CAN   180.00   0.0  0
 SKB  CONST_16  CAI  CAJ  CAK  CAL   180.00   0.0  0
 SKB  CONST_17  CAF  CAA  CAB  CAG   180.00   0.0  0
 SKB  CONST_18  CAD  CAC  CAB  CAG   180.00   0.0  0
 SKB  CONST_19  H3   CAL  CAM  CAN   180.00   0.0  0
 SKB  CONST_20  H4   CAK  CAJ  CAO   180.00   0.0  0
 SKB  CONST_21  H2   CAM  CAN  CAO   180.00   0.0  0
 SKB  CONST_22  H4   CAK  CAL  CAM   180.00   0.0  0
 SKB  CONST_23  H1   CAO  CAN  CAM   180.00   0.0  0
 SKB  CONST_24  H1   CAO  CAJ  CAK   180.00   0.0  0
 SKB  CONST_25  H2   CAM  CAL  CAK   180.00   0.0  0
 SKB  CONST_26  H3   CAL  CAK  CAJ   180.00   0.0  0
 SKB  CONST_27  H8   CAF  CAA  CAB   180.00   0.0  0
 SKB  CONST_28  H10  CAD  CAC  CAB   180.00   0.0  0
 SKB  CONST_29  H9   CAE  CAF  CAA   180.00   0.0  0
 SKB  CONST_30  H11  CAC  CAB  CAA   180.00   0.0  0
 SKB  CONST_31  H10  CAD  CAE  CAF   180.00   0.0  0
 SKB  CONST_32  H7   CAA  CAF  CAE   180.00   0.0  0
 SKB  CONST_33  H11  CAC  CAD  CAE   180.00   0.0  0
 SKB  CONST_34  H8   CAF  CAE  CAD   180.00   0.0  0
 SKB  CONST_35  H9   CAE  CAD  CAC   180.00   0.0  0
 SKB  CONST_36  H7   CAA  CAB  CAC   180.00   0.0  0
 SKB  Var_01    CAO  CAN  CAQ  FAR  -120.00  30.0  3
 SKB  Var_02    CAM  CAN  CAQ  FAR    60.14  30.0  3
 SKB  Var_03    CAO  CAN  CAQ  FAS   121.12  30.0  3
 SKB  Var_04    CAM  CAN  CAQ  FAS   -58.74  30.0  3
 SKB  Var_05    CAO  CAN  CAQ  FAT     0.64  30.0  3
 SKB  Var_06    CAM  CAN  CAQ  FAT  -179.22  30.0  3
 SKB  Var_07    CAH  CAI  CAJ  CAO   158.02  30.0  2
 SKB  Var_08    OAP  CAI  CAJ  CAO   -21.02  30.0  2
 SKB  Var_09    CAH  CAI  CAJ  CAK   -23.80  30.0  2
 SKB  Var_10    OAP  CAI  CAJ  CAK   157.16  30.0  2
 SKB  Var_11    CAA  CAB  CAG  CAH     2.49  30.0  2
 SKB  Var_12    CAC  CAB  CAG  CAH  -177.42  30.0  2
 SKB  Var_13    H6   CAG  CAB  CAA  -177.57  30.0  2
 SKB  Var_14    H6   CAG  CAB  CAC     2.52  30.0  2
 SKB  Var_15    CAB  CAG  CAH  CAI   178.93   0.0  2
 SKB  Var_16    CAG  CAH  CAI  CAJ   175.38  30.0  1
 SKB  Var_17    H5   CAH  CAG  CAB     0.60   0.0  2
 SKB  Var_18    H5   CAH  CAI  CAJ    -6.25  30.0  1
 SKB  Var_19    CAG  CAH  CAI  OAP    -5.60  30.0  1
 SKB  Var_20    H6   CAG  CAH  CAI    -1.01   0.0  2
 SKB  Var_21    H5   CAH  CAI  OAP   172.77  30.0  1
 SKB  Var_22    H6   CAG  CAH  H5   -179.34   0.0  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
 SKB  plan-1  CAQ  0.020
 SKB  plan-1  CAN  0.020
 SKB  plan-1  CAO  0.020
 SKB  plan-1  CAM  0.020
 SKB  plan-1  CAL  0.020
 SKB  plan-1  CAK  0.020
 SKB  plan-1  CAJ  0.020
 SKB  plan-1  CAI  0.020
 SKB  plan-1  H1   0.020
 SKB  plan-1  H2   0.020
 SKB  plan-1  H3   0.020
 SKB  plan-1  H4   0.020
 SKB  plan-2  CAG  0.020
 SKB  plan-2  CAB  0.020
 SKB  plan-2  CAA  0.020
 SKB  plan-2  CAF  0.020
 SKB  plan-2  CAE  0.020
 SKB  plan-2  CAD  0.020
 SKB  plan-2  CAC  0.020
 SKB  plan-2  H7   0.020
 SKB  plan-2  H8   0.020
 SKB  plan-2  H9   0.020
 SKB  plan-2  H10  0.020
 SKB  plan-2  H11  0.020
 SKB  plan-3  CAJ  0.020
 SKB  plan-3  CAI  0.020
 SKB  plan-3  OAP  0.020
 SKB  plan-3  CAH  0.020
 SKB  plan-4  CAI  0.020
 SKB  plan-4  CAH  0.020
 SKB  plan-4  CAG  0.020
 SKB  plan-4  CAB  0.020
 SKB  plan-4  H5   0.020
 SKB  plan-4  H6   0.020

