# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 07:35:34 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)C[C@@H](Cc1ccccc1)C(=O)SCC(=O)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
 K3U  K3U  'S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate'  ligand  42  25  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K3U
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
 K3U  O    O  O     0  -0.375   2.7364  -0.2466  -1.9455
 K3U  C    C  C     0   0.390   2.9624  -0.2373  -0.7554
 K3U  C13  C  CR6   0   0.004   4.3448  -0.1558  -0.2230
 K3U  C14  C  CR16  0  -0.277   4.6113  -0.1425   1.1465
 K3U  C15  C  CR16  0  -0.221   5.9173  -0.0675   1.6060
 K3U  C16  C  CR16  0  -0.228   6.9688  -0.0057   0.7021
 K3U  C17  C  CR16  0  -0.226   6.7121  -0.0183  -0.6644
 K3U  C18  C  CR16  0  -0.248   5.4092  -0.0925  -1.1251
 K3U  C1   C  CH2   0  -0.701   1.8276  -0.3091   0.2375
 K3U  S    S  S2    0   0.099   0.2691  -0.4249  -0.6689
 K3U  C2   C  C     0   0.278  -0.8537  -0.5626   0.6723
 K3U  O1   O  O     0  -0.381  -0.5224  -0.6081   1.8300
 K3U  C3   C  CH1   0  -0.371  -2.3073  -0.6080   0.2281
 K3U  C11  C  CH2   0  -0.623  -2.9102  -1.9048   0.7816
 K3U  C12  C  CT    0   1.013  -4.3003  -2.2236   0.2969
 K3U  F1   F  F     0  -0.310  -4.4062  -2.1582  -1.0391
 K3U  F    F  F     0  -0.307  -4.6610  -3.4649   0.6545
 K3U  F2   F  F     0  -0.308  -5.2375  -1.4008   0.7938
 K3U  C4   C  CH2   0  -0.492  -2.9942   0.6825   0.7162
 K3U  C5   C  CR6   0   0.122  -2.2686   1.9124   0.2413
 K3U  C6   C  CR16  0  -0.281  -1.4115   2.6116   1.0862
 K3U  C7   C  CR16  0  -0.217  -0.7043   3.7149   0.6258
 K3U  C8   C  CR16  0  -0.251  -0.8483   4.1362  -0.6887
 K3U  C9   C  CR16  0  -0.215  -1.7069   3.4495  -1.5384
 K3U  C10  C  CR16  0  -0.276  -2.4102   2.3475  -1.0747
 K3U  H1   H  HCR6  0   0.249   3.8100  -0.1887   1.8718
 K3U  H2   H  HCR6  0   0.255   6.1112  -0.0576   2.6702
 K3U  H3   H  HCR6  0   0.255   7.9883   0.0527   1.0608
 K3U  H4   H  HCR6  0   0.253   7.5300   0.0296  -1.3707
 K3U  H5   H  HCR6  0   0.260   5.2172  -0.1020  -2.1897
 K3U  H6   H  HCH2  0   0.312   1.9457  -1.1731   0.8942
 K3U  H7   H  HCH2  0   0.306   1.8197   0.5827   0.8683
 K3U  H8   H  HCH1  0   0.277  -2.3413  -0.6346  -0.8649
 K3U  H9   H  HCH2  0   0.287  -2.2757  -2.7447   0.4867
 K3U  H10  H  HCH2  0   0.278  -2.9248  -1.8846   1.8731
 K3U  H11  H  HCH2  0   0.265  -4.0199   0.7049   0.3490
 K3U  H12  H  HCH2  0   0.246  -3.0460   0.6700   1.8068
 K3U  H13  H  HCR6  0   0.229  -1.2928   2.2910   2.1144
 K3U  H14  H  HCR6  0   0.233  -0.0410   4.2457   1.2966
 K3U  H15  H  HCR6  0   0.234  -0.2997   4.9971  -1.0488
 K3U  H16  H  HCR6  0   0.238  -1.8306   3.7742  -2.5637
 K3U  H17  H  HCR6  0   0.224  -3.0799   1.8211  -1.7456

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
 K3U  F2   C12  single    1.342  0.020  1.342
 K3U  F    C12  single    1.341  0.020  1.341
 K3U  C12  F1   single    1.342  0.020  1.342
 K3U  C12  C11  single    1.506  0.020  1.506
 K3U  C11  C3   single    1.533  0.020  1.533
 K3U  C3   C4   single    1.541  0.020  1.541
 K3U  C3   C2   single    1.521  0.020  1.521
 K3U  C4   C5   single    1.505  0.020  1.505
 K3U  C2   O1   double    1.205  0.020  1.205
 K3U  C2   S    single    1.755  0.020  1.755
 K3U  C6   C5   aromatic  1.392  0.020  1.392
 K3U  C6   C7   aromatic  1.389  0.020  1.389
 K3U  S    C1   single    1.807  0.020  1.807
 K3U  C5   C10  aromatic  1.393  0.020  1.393
 K3U  C7   C8   aromatic  1.388  0.020  1.388
 K3U  C10  C9   aromatic  1.387  0.020  1.387
 K3U  C1   C    single    1.510  0.020  1.510
 K3U  O    C    double    1.211  0.020  1.211
 K3U  C8   C9   aromatic  1.389  0.020  1.389
 K3U  C    C13  single    1.484  0.020  1.484
 K3U  C13  C18  aromatic  1.397  0.020  1.397
 K3U  C13  C14  aromatic  1.395  0.020  1.395
 K3U  C18  C17  aromatic  1.384  0.020  1.384
 K3U  C14  C15  aromatic  1.387  0.020  1.387
 K3U  C17  C16  aromatic  1.390  0.020  1.390
 K3U  C15  C16  aromatic  1.388  0.020  1.388
 K3U  C14  H1   single    0.930  0.020  1.080
 K3U  C15  H2   single    0.930  0.020  1.080
 K3U  C16  H3   single    0.930  0.020  1.080
 K3U  C17  H4   single    0.930  0.020  1.080
 K3U  C18  H5   single    0.930  0.020  1.080
 K3U  C1   H6   single    0.970  0.020  1.090
 K3U  C1   H7   single    0.970  0.020  1.090
 K3U  C3   H8   single    0.970  0.020  1.090
 K3U  C11  H9   single    0.970  0.020  1.090
 K3U  C11  H10  single    0.970  0.020  1.090
 K3U  C4   H11  single    0.970  0.020  1.090
 K3U  C4   H12  single    0.970  0.020  1.090
 K3U  C6   H13  single    0.930  0.020  1.080
 K3U  C7   H14  single    0.930  0.020  1.080
 K3U  C8   H15  single    0.930  0.020  1.080
 K3U  C9   H16  single    0.930  0.020  1.080
 K3U  C10  H17  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
 K3U  C1   C    C13  117.84  3.000
 K3U  C13  C    O    121.79  3.000
 K3U  C1   C    O    120.37  3.000
 K3U  C18  C13  C14  119.20  3.000
 K3U  C14  C13  C    122.06  3.000
 K3U  C18  C13  C    118.74  3.000
 K3U  H1   C14  C15  118.54  3.000
 K3U  H1   C14  C13  121.07  3.000
 K3U  C15  C14  C13  120.38  3.000
 K3U  H2   C15  C16  120.29  3.000
 K3U  H2   C15  C14  119.70  3.000
 K3U  C16  C15  C14  120.01  3.000
 K3U  H3   C16  C17  120.01  3.000
 K3U  H3   C16  C15  120.01  3.000
 K3U  C17  C16  C15  119.98  3.000
 K3U  H4   C17  C18  119.79  3.000
 K3U  H4   C17  C16  120.11  3.000
 K3U  C18  C17  C16  120.10  3.000
 K3U  H5   C18  C17  119.68  3.000
 K3U  H5   C18  C13  120.00  3.000
 K3U  C17  C18  C13  120.33  3.000
 K3U  H7   C1   H6   107.43  3.000
 K3U  H7   C1   S    109.62  3.000
 K3U  H6   C1   S    110.14  3.000
 K3U  H7   C1   C    110.27  3.000
 K3U  H6   C1   C    110.61  3.000
 K3U  S    C1   C    108.76  3.000
 K3U  C2   S    C1   100.00  3.000
 K3U  C3   C2   O1   122.84  3.000
 K3U  O1   C2   S    124.15  3.000
 K3U  C3   C2   S    113.00  3.000
 K3U  H8   C3   C4   108.84  3.000
 K3U  H8   C3   C11  109.14  3.000
 K3U  C4   C3   C11  114.74  3.000
 K3U  H8   C3   C2   108.80  3.000
 K3U  C4   C3   C2   107.97  3.000
 K3U  C11  C3   C2   107.20  3.000
 K3U  H10  C11  H9   106.96  3.000
 K3U  H10  C11  C12  108.25  3.000
 K3U  H9   C11  C12  106.63  3.000
 K3U  H10  C11  C3   110.51  3.000
 K3U  H9   C11  C3   108.92  3.000
 K3U  C12  C11  C3   115.19  3.000
 K3U  F2   C12  F    106.31  3.000
 K3U  F    C12  F1   106.81  3.000
 K3U  F2   C12  F1   106.47  3.000
 K3U  F1   C12  C11  112.52  3.000
 K3U  F    C12  C11  111.00  3.000
 K3U  F2   C12  C11  113.30  3.000
 K3U  H12  C4   H11  106.99  3.000
 K3U  H12  C4   C5   110.33  3.000
 K3U  H11  C4   C5   109.31  3.000
 K3U  H12  C4   C3   109.14  3.000
 K3U  H11  C4   C3   109.27  3.000
 K3U  C5   C4   C3   111.68  3.000
 K3U  C10  C5   C6   118.62  3.000
 K3U  C10  C5   C4   120.29  3.000
 K3U  C6   C5   C4   121.06  3.000
 K3U  H13  C6   C7   119.59  3.000
 K3U  H13  C6   C5   119.66  3.000
 K3U  C7   C6   C5   120.75  3.000
 K3U  H14  C7   C8   120.11  3.000
 K3U  H14  C7   C6   119.74  3.000
 K3U  C8   C7   C6   120.15  3.000
 K3U  H15  C8   C9   120.19  3.000
 K3U  H15  C8   C7   120.26  3.000
 K3U  C9   C8   C7   119.56  3.000
 K3U  H16  C9   C10  119.80  3.000
 K3U  H16  C9   C8   120.10  3.000
 K3U  C10  C9   C8   120.10  3.000
 K3U  H17  C10  C9   119.47  3.000
 K3U  H17  C10  C5   119.70  3.000
 K3U  C9   C10  C5   120.82  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
 K3U  CONST_01  C16  C17  C18  C13     0.00   0.0  0
 K3U  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 K3U  CONST_03  C17  C18  C13  C14     0.00   0.0  0
 K3U  CONST_04  C17  C16  C15  C14     0.00   0.0  0
 K3U  CONST_05  C18  C13  C14  C15     0.00   0.0  0
 K3U  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 K3U  CONST_07  C8   C7   C6   C5      0.00   0.0  0
 K3U  CONST_08  C8   C9   C10  C5      0.00   0.0  0
 K3U  CONST_09  C9   C10  C5   C6      0.00   0.0  0
 K3U  CONST_10  C9   C8   C7   C6      0.00   0.0  0
 K3U  CONST_11  C10  C5   C6   C7      0.00   0.0  0
 K3U  CONST_12  C10  C9   C8   C7      0.00   0.0  0
 K3U  CONST_13  C17  C18  C13  C     180.00   0.0  0
 K3U  CONST_14  C15  C14  C13  C     180.00   0.0  0
 K3U  CONST_15  C7   C6   C5   C4    180.00   0.0  0
 K3U  CONST_16  C9   C10  C5   C4    180.00   0.0  0
 K3U  CONST_17  H4   C17  C18  C13   180.00   0.0  0
 K3U  CONST_18  H2   C15  C14  C13   180.00   0.0  0
 K3U  CONST_19  H5   C18  C13  C14   180.00   0.0  0
 K3U  CONST_20  H3   C16  C15  C14   180.00   0.0  0
 K3U  CONST_21  H1   C14  C15  C16   180.00   0.0  0
 K3U  CONST_22  H14  C7   C6   C5    180.00   0.0  0
 K3U  CONST_23  H16  C9   C10  C5    180.00   0.0  0
 K3U  CONST_24  H17  C10  C5   C6    180.00   0.0  0
 K3U  CONST_25  H15  C8   C7   C6    180.00   0.0  0
 K3U  CONST_26  H13  C6   C7   C8    180.00   0.0  0
 K3U  Var_01    C18  C13  C    O      -0.19  30.0  2
 K3U  Var_02    C6   C5   C4   C3   -100.70  30.0  2
 K3U  Var_03    S    C1   C    C13  -179.16  30.0  1
 K3U  Var_04    C3   C2   S    C1    177.00  30.0  2
 K3U  Var_05    F2   C12  C11  C3    -70.42  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 K3U  chir_01  C3  C11  C4  C2  negativ

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
 K3U  plan-1  C    0.020
 K3U  plan-1  C13  0.020
 K3U  plan-1  C14  0.020
 K3U  plan-1  C15  0.020
 K3U  plan-1  C16  0.020
 K3U  plan-1  C17  0.020
 K3U  plan-1  C18  0.020
 K3U  plan-1  H1   0.020
 K3U  plan-1  H2   0.020
 K3U  plan-1  H3   0.020
 K3U  plan-1  H4   0.020
 K3U  plan-1  H5   0.020
 K3U  plan-2  C4   0.020
 K3U  plan-2  C5   0.020
 K3U  plan-2  C6   0.020
 K3U  plan-2  C7   0.020
 K3U  plan-2  C8   0.020
 K3U  plan-2  C9   0.020
 K3U  plan-2  C10  0.020
 K3U  plan-2  H13  0.020
 K3U  plan-2  H14  0.020
 K3U  plan-2  H15  0.020
 K3U  plan-2  H16  0.020
 K3U  plan-2  H17  0.020
 K3U  plan-3  O    0.020
 K3U  plan-3  C    0.020
 K3U  plan-3  C13  0.020
 K3U  plan-3  C1   0.020
 K3U  plan-4  S    0.020
 K3U  plan-4  C2   0.020
 K3U  plan-4  O1   0.020
 K3U  plan-4  C3   0.020

