# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 15:02:20 2022
#   Inital geometry file: a 88 line input string
#   Ligand name: (~{E})-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccc(cc1)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
 SK5  SK5  "(E)-3-phenyl-1-(4-(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_SK5
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
 SK5  CAJ  C  CR6   0   0.006  51.4378  153.5144  27.3272
 SK5  CAK  C  CR16  0  -0.279  52.0819  154.3762  26.4451
 SK5  CAL  C  CR16  0  -0.264  52.9931  153.8921  25.5172
 SK5  CAM  C  CR6   0  -0.196  53.2794  152.5363  25.4757
 SK5  CAQ  C  CT    0   1.055  54.2929  151.9823  24.5209
 SK5  FAS  F  F     0  -0.311  53.7523  151.0887  23.6817
 SK5  FAT  F  F     0  -0.311  55.2780  151.3465  25.1701
 SK5  FAR  F  F     0  -0.299  54.8641  152.9291  23.7737
 SK5  CAN  C  CR16  0  -0.249  52.6310  151.6612  26.3436
 SK5  CAO  C  CR16  0  -0.257  51.7123  152.1472  27.2533
 SK5  CAI  C  C     0   0.350  50.4506  153.9884  28.3470
 SK5  OAP  O  O     0  -0.398  49.6619  153.1970  28.8306
 SK5  CAH  C  C1    0  -0.392  50.4978  155.4007  28.7562
 SK5  CAG  C  C1    0  -0.222  49.7053  155.8654  29.7341
 SK5  CAB  C  CR6   0   0.146  49.6685  157.2283  30.2489
 SK5  CAA  C  CR16  0  -0.310  50.3342  158.2942  29.6323
 SK5  CAF  C  CR16  0  -0.232  50.2683  159.5681  30.1677
 SK5  CAE  C  CR16  0  -0.254  49.5395  159.8045  31.3293
 SK5  CAD  C  CR16  0  -0.238  48.8723  158.7579  31.9500
 SK5  CAC  C  CR16  0  -0.299  48.9318  157.4824  31.4095
 SK5  H1   H  HCR6  0   0.272  51.8776  155.4378  26.4505
 SK5  H2   H  HCR6  0   0.278  53.4716  154.5885  24.8430
 SK5  H3   H  HCR6  0   0.281  52.8400  150.5992  26.3195
 SK5  H4   H  HCR6  0   0.272  51.2159  151.4601  27.9248
 SK5  H5   H  H     0   0.273  51.2178  156.0523  28.2806
 SK5  H6   H  H     0   0.269  49.0255  155.1691  30.2166
 SK5  H7   H  HCR6  0   0.259  50.8985  158.1348  28.7225
 SK5  H8   H  HCR6  0   0.263  50.7831  160.3835  29.6766
 SK5  H9   H  HCR6  0   0.264  49.4902  160.8028  31.7443
 SK5  H10  H  HCR6  0   0.262  48.3032  158.9346  32.8532
 SK5  H11  H  HCR6  0   0.262  48.4070  156.6679  31.8945

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
 SK5  FAS  CAQ  single    1.340  0.020  1.340
 SK5  FAR  CAQ  single    1.335  0.020  1.335
 SK5  CAQ  FAT  single    1.340  0.020  1.340
 SK5  CAQ  CAM  single    1.499  0.020  1.499
 SK5  CAM  CAL  aromatic  1.386  0.020  1.386
 SK5  CAM  CAN  aromatic  1.393  0.020  1.393
 SK5  CAL  CAK  aromatic  1.388  0.020  1.388
 SK5  CAN  CAO  aromatic  1.381  0.020  1.381
 SK5  CAK  CAJ  aromatic  1.391  0.020  1.391
 SK5  CAO  CAJ  aromatic  1.396  0.020  1.396
 SK5  CAJ  CAI  single    1.496  0.020  1.496
 SK5  CAI  CAH  single    1.471  0.020  1.471
 SK5  CAI  OAP  double    1.217  0.020  1.217
 SK5  CAH  CAG  double    1.342  0.020  1.342
 SK5  CAG  CAB  single    1.457  0.020  1.457
 SK5  CAA  CAB  aromatic  1.400  0.020  1.400
 SK5  CAA  CAF  aromatic  1.383  0.020  1.383
 SK5  CAB  CAC  aromatic  1.398  0.020  1.398
 SK5  CAF  CAE  aromatic  1.392  0.020  1.392
 SK5  CAC  CAD  aromatic  1.387  0.020  1.387
 SK5  CAE  CAD  aromatic  1.388  0.020  1.388
 SK5  CAK  H1   single    0.930  0.020  1.080
 SK5  CAL  H2   single    0.930  0.020  1.080
 SK5  CAN  H3   single    0.930  0.020  1.080
 SK5  CAO  H4   single    0.930  0.020  1.080
 SK5  CAH  H5   single    0.930  0.020  1.080
 SK5  CAG  H6   single    0.930  0.020  1.080
 SK5  CAA  H7   single    0.930  0.020  1.080
 SK5  CAF  H8   single    0.930  0.020  1.080
 SK5  CAE  H9   single    0.930  0.020  1.080
 SK5  CAD  H10  single    0.930  0.020  1.080
 SK5  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
 SK5  CAI  CAJ  CAO  118.41  3.000
 SK5  CAI  CAJ  CAK  122.77  3.000
 SK5  CAO  CAJ  CAK  118.81  3.000
 SK5  H1   CAK  CAL  118.04  3.000
 SK5  H1   CAK  CAJ  121.17  3.000
 SK5  CAL  CAK  CAJ  120.78  3.000
 SK5  H2   CAL  CAM  121.33  3.000
 SK5  H2   CAL  CAK  118.88  3.000
 SK5  CAM  CAL  CAK  119.79  3.000
 SK5  CAN  CAM  CAQ  118.67  3.000
 SK5  CAN  CAM  CAL  119.98  3.000
 SK5  CAQ  CAM  CAL  121.35  3.000
 SK5  FAR  CAQ  FAT  107.05  3.000
 SK5  FAT  CAQ  FAS  106.48  3.000
 SK5  FAR  CAQ  FAS  107.17  3.000
 SK5  FAT  CAQ  CAM  111.34  3.000
 SK5  FAR  CAQ  CAM  112.58  3.000
 SK5  FAS  CAQ  CAM  111.88  3.000
 SK5  H3   CAN  CAO  119.22  3.000
 SK5  H3   CAN  CAM  120.84  3.000
 SK5  CAO  CAN  CAM  119.94  3.000
 SK5  H4   CAO  CAN  119.39  3.000
 SK5  H4   CAO  CAJ  119.94  3.000
 SK5  CAN  CAO  CAJ  120.67  3.000
 SK5  CAH  CAI  OAP  122.29  3.000
 SK5  OAP  CAI  CAJ  119.49  3.000
 SK5  CAH  CAI  CAJ  118.20  3.000
 SK5  H5   CAH  CAG  120.34  3.000
 SK5  H5   CAH  CAI  118.52  3.000
 SK5  CAG  CAH  CAI  121.08  3.000
 SK5  H6   CAG  CAB  115.26  3.000
 SK5  H6   CAG  CAH  118.13  3.000
 SK5  CAB  CAG  CAH  126.60  3.000
 SK5  CAC  CAB  CAA  118.55  3.000
 SK5  CAC  CAB  CAG  118.46  3.000
 SK5  CAA  CAB  CAG  122.99  3.000
 SK5  H7   CAA  CAF  119.06  3.000
 SK5  H7   CAA  CAB  120.40  3.000
 SK5  CAF  CAA  CAB  120.54  3.000
 SK5  H8   CAF  CAE  120.00  3.000
 SK5  H8   CAF  CAA  119.71  3.000
 SK5  CAE  CAF  CAA  120.29  3.000
 SK5  H9   CAE  CAD  120.15  3.000
 SK5  H9   CAE  CAF  120.05  3.000
 SK5  CAD  CAE  CAF  119.81  3.000
 SK5  H10  CAD  CAC  119.88  3.000
 SK5  H10  CAD  CAE  120.20  3.000
 SK5  CAC  CAD  CAE  119.92  3.000
 SK5  H11  CAC  CAD  119.75  3.000
 SK5  H11  CAC  CAB  119.35  3.000
 SK5  CAD  CAC  CAB  120.90  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
 SK5  CONST_01  CAM  CAL  CAK  CAJ     0.00   0.0  0
 SK5  CONST_02  CAM  CAN  CAO  CAJ     0.00   0.0  0
 SK5  CONST_03  CAN  CAM  CAL  CAK     0.00   0.0  0
 SK5  CONST_04  CAN  CAO  CAJ  CAK     0.00   0.0  0
 SK5  CONST_05  CAO  CAN  CAM  CAL     0.00   0.0  0
 SK5  CONST_06  CAO  CAJ  CAK  CAL     0.00   0.0  0
 SK5  CONST_07  CAE  CAF  CAA  CAB     0.00   0.0  0
 SK5  CONST_08  CAE  CAD  CAC  CAB     0.00   0.0  0
 SK5  CONST_09  CAD  CAC  CAB  CAA     0.00   0.0  0
 SK5  CONST_10  CAD  CAE  CAF  CAA     0.00   0.0  0
 SK5  CONST_11  CAC  CAB  CAA  CAF     0.00   0.0  0
 SK5  CONST_12  CAC  CAD  CAE  CAF     0.00   0.0  0
 SK5  CONST_13  CAQ  CAM  CAL  CAK   180.00   0.0  0
 SK5  CONST_14  CAI  CAJ  CAK  CAL   180.00   0.0  0
 SK5  CONST_15  CAO  CAN  CAM  CAQ   180.00   0.0  0
 SK5  CONST_16  CAI  CAJ  CAO  CAN   180.00   0.0  0
 SK5  CONST_17  CAF  CAA  CAB  CAG   180.00   0.0  0
 SK5  CONST_18  CAD  CAC  CAB  CAG   180.00   0.0  0
 SK5  CONST_19  H2   CAL  CAK  CAJ   180.00   0.0  0
 SK5  CONST_20  H3   CAN  CAO  CAJ   180.00   0.0  0
 SK5  CONST_21  H4   CAO  CAJ  CAK   180.00   0.0  0
 SK5  CONST_22  H3   CAN  CAM  CAL   180.00   0.0  0
 SK5  CONST_23  H1   CAK  CAL  CAM   180.00   0.0  0
 SK5  CONST_24  H4   CAO  CAN  CAM   180.00   0.0  0
 SK5  CONST_25  H2   CAL  CAM  CAN   180.00   0.0  0
 SK5  CONST_26  H1   CAK  CAJ  CAO   180.00   0.0  0
 SK5  CONST_27  H8   CAF  CAA  CAB   180.00   0.0  0
 SK5  CONST_28  H10  CAD  CAC  CAB   180.00   0.0  0
 SK5  CONST_29  H11  CAC  CAB  CAA   180.00   0.0  0
 SK5  CONST_30  H9   CAE  CAF  CAA   180.00   0.0  0
 SK5  CONST_31  H10  CAD  CAE  CAF   180.00   0.0  0
 SK5  CONST_32  H7   CAA  CAF  CAE   180.00   0.0  0
 SK5  CONST_33  H11  CAC  CAD  CAE   180.00   0.0  0
 SK5  CONST_34  H8   CAF  CAE  CAD   180.00   0.0  0
 SK5  CONST_35  H7   CAA  CAB  CAC   180.00   0.0  0
 SK5  CONST_36  H9   CAE  CAD  CAC   180.00   0.0  0
 SK5  Var_01    CAH  CAI  CAJ  CAK   -21.62  30.0  2
 SK5  Var_02    OAP  CAI  CAJ  CAK   160.04  30.0  2
 SK5  Var_03    FAS  CAQ  CAM  CAL  -119.80  30.0  3
 SK5  Var_04    FAR  CAQ  CAM  CAL     0.97  30.0  3
 SK5  Var_05    FAT  CAQ  CAM  CAL   121.19  30.0  3
 SK5  Var_06    CAN  CAM  CAQ  FAS    60.95  30.0  2
 SK5  Var_07    CAN  CAM  CAQ  FAT   -58.07  30.0  2
 SK5  Var_08    CAN  CAM  CAQ  FAR  -178.28  30.0  2
 SK5  Var_09    CAH  CAI  CAJ  CAO   158.96  30.0  2
 SK5  Var_10    OAP  CAI  CAJ  CAO   -19.37  30.0  2
 SK5  Var_11    CAA  CAB  CAG  CAH    10.12  30.0  2
 SK5  Var_12    CAC  CAB  CAG  CAH  -170.04  30.0  2
 SK5  Var_13    H6   CAG  CAB  CAA  -170.94  30.0  3
 SK5  Var_14    H6   CAG  CAB  CAC     8.90  30.0  3
 SK5  Var_15    CAB  CAG  CAH  CAI   178.88   0.0  2
 SK5  Var_16    CAG  CAH  CAI  CAJ  -175.18  30.0  2
 SK5  Var_17    H5   CAH  CAG  CAB     1.54   0.0  2
 SK5  Var_18    H5   CAH  CAI  CAJ     2.21  30.0  2
 SK5  Var_19    CAG  CAH  CAI  OAP     3.11  30.0  2
 SK5  Var_20    H6   CAG  CAH  CAI    -0.04   0.0  2
 SK5  Var_21    H5   CAH  CAI  OAP  -179.51  30.0  2
 SK5  Var_22    H6   CAG  CAH  H5   -177.37   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
 SK5  plan-1  CAJ  0.020
 SK5  plan-1  CAK  0.020
 SK5  plan-1  CAL  0.020
 SK5  plan-1  CAM  0.020
 SK5  plan-1  CAQ  0.020
 SK5  plan-1  CAN  0.020
 SK5  plan-1  CAO  0.020
 SK5  plan-1  CAI  0.020
 SK5  plan-1  H1   0.020
 SK5  plan-1  H2   0.020
 SK5  plan-1  H3   0.020
 SK5  plan-1  H4   0.020
 SK5  plan-2  CAG  0.020
 SK5  plan-2  CAB  0.020
 SK5  plan-2  CAA  0.020
 SK5  plan-2  CAF  0.020
 SK5  plan-2  CAE  0.020
 SK5  plan-2  CAD  0.020
 SK5  plan-2  CAC  0.020
 SK5  plan-2  H7   0.020
 SK5  plan-2  H8   0.020
 SK5  plan-2  H9   0.020
 SK5  plan-2  H10  0.020
 SK5  plan-2  H11  0.020
 SK5  plan-3  CAJ  0.020
 SK5  plan-3  CAI  0.020
 SK5  plan-3  OAP  0.020
 SK5  plan-3  CAH  0.020
 SK5  plan-4  CAI  0.020
 SK5  plan-4  CAH  0.020
 SK5  plan-4  CAG  0.020
 SK5  plan-4  CAB  0.020
 SK5  plan-4  H5   0.020
 SK5  plan-4  H6   0.020

