# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 09:38:57 2022
#   Inital geometry file: a 108 line input string
#   Ligand name: ~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCNC/C=C/[S@](=O)c1cc(cc(c1)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
 G6U  G6U  ~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine  ligand  44  25  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G6U
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
 G6U  O11  O  O     0  -0.701  -20.8413  -21.6991  -28.6444
 G6U  S10  S  S3    0   0.814  -22.1664  -20.9914  -28.6406
 G6U  C12  C  CR6   0  -0.190  -21.8835  -19.3480  -27.9550
 G6U  C13  C  CR16  0  -0.203  -22.8851  -18.3984  -28.0142
 G6U  C17  C  CR16  0  -0.235  -20.6345  -19.0582  -27.4348
 G6U  C16  C  CR6   0  -0.222  -20.4010  -17.7877  -26.9386
 G6U  C18  C  CT    0   1.004  -19.0662  -17.4135  -26.3681
 G6U  F19  F  F     0  -0.232  -19.1648  -17.1062  -25.0689
 G6U  F20  F  F     0  -0.268  -18.5554  -16.3410  -26.9834
 G6U  F21  F  F     0  -0.326  -18.1704  -18.3945  -26.4791
 G6U  C15  C  CR16  0  -0.279  -21.4026  -16.8233  -26.9566
 G6U  C14  C  CR6   0  -0.139  -22.6406  -17.1319  -27.4945
 G6U  C22  C  CT    0   0.983  -23.7425  -16.1137  -27.5192
 G6U  F24  F  F     0  -0.291  -23.3195  -14.8971  -27.1753
 G6U  F23  F  F     0  -0.374  -24.2931  -16.0171  -28.7346
 G6U  F25  F  F     0  -0.207  -24.7254  -16.4428  -26.6735
 G6U  C09  C  C1    0  -0.519  -23.1117  -21.6027  -27.2588
 G6U  C08  C  C1    0  -0.110  -22.7720  -22.7107  -26.6175
 G6U  C07  C  CH2   0  -0.368  -23.5897  -23.2720  -25.4905
 G6U  N06  N  NH1   0  -0.568  -24.1371  -24.5767  -25.8232
 G6U  C05  C  CH2   0  -0.282  -23.2317  -25.6864  -25.5795
 G6U  C04  C  CH2   0  -0.404  -23.9319  -27.0092  -25.8571
 G6U  C02  C  CH1   0  -0.216  -23.0569  -28.2518  -25.6952
 G6U  C01  C  CH3   0  -0.642  -23.8220  -29.4929  -26.1460
 G6U  C03  C  CH3   0  -0.657  -22.5536  -28.4335  -24.2661
 G6U  H2   H  HCR6  0   0.283  -23.8466  -18.6434  -28.4519
 G6U  H3   H  HCR6  0   0.314  -19.8678  -19.8215  -27.4310
 G6U  H4   H  HCR6  0   0.308  -21.2110  -15.8349  -26.5610
 G6U  H5   H  H     0   0.334  -24.0136  -21.0375  -27.0457
 G6U  H6   H  H     0   0.275  -21.8725  -23.2468  -26.9044
 G6U  H7   H  HCH2  0   0.190  -22.9627  -23.2967  -24.5851
 G6U  H8   H  HCH2  0   0.236  -24.4181  -22.5951  -25.2766
 G6U  H9   H  HNH1  0   0.349  -24.9750  -24.7167  -25.2730
 G6U  H11  H  HCH2  0   0.153  -22.3655  -25.5956  -26.2430
 G6U  H12  H  HCH2  0   0.273  -22.8338  -25.6690  -24.5532
 G6U  H13  H  HCH2  0   0.171  -24.8047  -27.0977  -25.1975
 G6U  H14  H  HCH2  0   0.244  -24.3228  -26.9803  -26.8788
 G6U  H15  H  HCH1  0   0.173  -22.1851  -28.1372  -26.3507
 G6U  H16  H  HCH3  0   0.221  -23.2000  -30.3874  -26.0811
 G6U  H17  H  HCH3  0   0.189  -24.7022  -29.6566  -25.5199
 G6U  H18  H  HCH3  0   0.248  -24.1620  -29.4010  -27.1792
 G6U  H19  H  HCH3  0   0.257  -21.9392  -29.3317  -24.1824
 G6U  H20  H  HCH3  0   0.256  -21.9477  -27.5927  -23.9280
 G6U  H21  H  HCH3  0   0.160  -23.3891  -28.5429  -23.5698

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
 G6U  S10  C09  single    1.782  0.020  1.782
 G6U  S10  C12  single    1.803  0.020  1.803
 G6U  S10  O11  double    1.502  0.020  1.502
 G6U  C09  C08  double    1.324  0.020  1.324
 G6U  F20  C18  single    1.338  0.020  1.338
 G6U  C12  C17  aromatic  1.384  0.020  1.384
 G6U  C12  C13  aromatic  1.381  0.020  1.381
 G6U  C17  C16  aromatic  1.384  0.020  1.384
 G6U  C13  C14  aromatic  1.391  0.020  1.391
 G6U  F24  C22  single    1.333  0.020  1.333
 G6U  F21  C18  single    1.333  0.020  1.333
 G6U  F23  C22  single    1.338  0.020  1.338
 G6U  C16  C18  single    1.499  0.020  1.499
 G6U  C16  C15  aromatic  1.391  0.020  1.391
 G6U  C14  C15  aromatic  1.385  0.020  1.385
 G6U  C14  C22  single    1.501  0.020  1.501
 G6U  C18  F19  single    1.339  0.020  1.339
 G6U  C22  F25  single    1.338  0.020  1.338
 G6U  C08  C07  single    1.501  0.020  1.501
 G6U  N06  C07  single    1.453  0.020  1.453
 G6U  N06  C05  single    1.453  0.020  1.453
 G6U  C05  C04  single    1.522  0.020  1.522
 G6U  C02  C04  single    1.528  0.020  1.528
 G6U  C02  C01  single    1.526  0.020  1.526
 G6U  C02  C03  single    1.526  0.020  1.526
 G6U  C13  H2   single    0.930  0.020  1.080
 G6U  C17  H3   single    0.930  0.020  1.080
 G6U  C15  H4   single    0.930  0.020  1.080
 G6U  C09  H5   single    0.930  0.020  1.080
 G6U  C08  H6   single    0.930  0.020  1.080
 G6U  C07  H7   single    0.970  0.020  1.090
 G6U  C07  H8   single    0.970  0.020  1.090
 G6U  N06  H9   single    0.890  0.020  1.040
 G6U  C05  H11  single    0.970  0.020  1.090
 G6U  C05  H12  single    0.970  0.020  1.090
 G6U  C04  H13  single    0.970  0.020  1.090
 G6U  C04  H14  single    0.970  0.020  1.090
 G6U  C02  H15  single    0.970  0.020  1.090
 G6U  C01  H16  single    0.970  0.020  1.090
 G6U  C01  H17  single    0.970  0.020  1.090
 G6U  C01  H18  single    0.970  0.020  1.090
 G6U  C03  H19  single    0.970  0.020  1.090
 G6U  C03  H20  single    0.970  0.020  1.090
 G6U  C03  H21  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
 G6U  C09  S10  C12   95.80  3.000
 G6U  C12  S10  O11  106.98  3.000
 G6U  C09  S10  O11  107.95  3.000
 G6U  C17  C12  C13  121.77  3.000
 G6U  C13  C12  S10  119.77  3.000
 G6U  C17  C12  S10  118.39  3.000
 G6U  H2   C13  C14  120.82  3.000
 G6U  H2   C13  C12  120.32  3.000
 G6U  C14  C13  C12  118.86  3.000
 G6U  H3   C17  C16  121.79  3.000
 G6U  H3   C17  C12  119.55  3.000
 G6U  C16  C17  C12  118.65  3.000
 G6U  C15  C16  C18  118.24  3.000
 G6U  C15  C16  C17  120.70  3.000
 G6U  C18  C16  C17  121.06  3.000
 G6U  F21  C18  F20  107.16  3.000
 G6U  F21  C18  F19  107.41  3.000
 G6U  F20  C18  F19  106.89  3.000
 G6U  F19  C18  C16  111.16  3.000
 G6U  F21  C18  C16  112.51  3.000
 G6U  F20  C18  C16  111.41  3.000
 G6U  H4   C15  C14  120.27  3.000
 G6U  H4   C15  C16  120.09  3.000
 G6U  C14  C15  C16  119.64  3.000
 G6U  C22  C14  C15  120.78  3.000
 G6U  C22  C14  C13  118.87  3.000
 G6U  C15  C14  C13  120.35  3.000
 G6U  F25  C22  F23  106.84  3.000
 G6U  F25  C22  F24  107.13  3.000
 G6U  F23  C22  F24  107.40  3.000
 G6U  F25  C22  C14  111.24  3.000
 G6U  F23  C22  C14  111.48  3.000
 G6U  F24  C22  C14  112.45  3.000
 G6U  H5   C09  C08  123.62  3.000
 G6U  H5   C09  S10  114.47  3.000
 G6U  C08  C09  S10  121.76  3.000
 G6U  H6   C08  C07  117.71  3.000
 G6U  H6   C08  C09  119.84  3.000
 G6U  C07  C08  C09  122.45  3.000
 G6U  H8   C07  H7   106.55  3.000
 G6U  H8   C07  N06  108.41  3.000
 G6U  H7   C07  N06  112.48  3.000
 G6U  H8   C07  C08  109.20  3.000
 G6U  H7   C07  C08  108.38  3.000
 G6U  N06  C07  C08  111.65  3.000
 G6U  H9   N06  C05  108.61  3.000
 G6U  H9   N06  C07  108.15  3.000
 G6U  C05  N06  C07  114.37  3.000
 G6U  H12  C05  H11  106.12  3.000
 G6U  H12  C05  C04  110.49  3.000
 G6U  H11  C05  C04  108.99  3.000
 G6U  H12  C05  N06  111.69  3.000
 G6U  H11  C05  N06  109.15  3.000
 G6U  C04  C05  N06  110.28  3.000
 G6U  H14  C04  H13  106.21  3.000
 G6U  H14  C04  C02  108.96  3.000
 G6U  H13  C04  C02  109.03  3.000
 G6U  H14  C04  C05  108.16  3.000
 G6U  H13  C04  C05  109.05  3.000
 G6U  C02  C04  C05  115.08  3.000
 G6U  H15  C02  C03  108.06  3.000
 G6U  H15  C02  C01  107.87  3.000
 G6U  C03  C02  C01  110.19  3.000
 G6U  H15  C02  C04  107.87  3.000
 G6U  C03  C02  C04  112.64  3.000
 G6U  C01  C02  C04  110.05  3.000
 G6U  H18  C01  H17  107.71  3.000
 G6U  H18  C01  H16  107.62  3.000
 G6U  H17  C01  H16  107.59  3.000
 G6U  H18  C01  C02  111.55  3.000
 G6U  H17  C01  C02  110.88  3.000
 G6U  H16  C01  C02  111.30  3.000
 G6U  H21  C03  H20  107.73  3.000
 G6U  H21  C03  H19  107.40  3.000
 G6U  H20  C03  H19  107.34  3.000
 G6U  H21  C03  C02  110.88  3.000
 G6U  H20  C03  C02  112.45  3.000
 G6U  H19  C03  C02  110.82  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
 G6U  CONST_01  C15  C16  C17  C12     0.00   0.0  0
 G6U  CONST_02  C15  C14  C13  C12     0.00   0.0  0
 G6U  CONST_03  C16  C17  C12  C13     0.00   0.0  0
 G6U  CONST_04  C16  C15  C14  C13     0.00   0.0  0
 G6U  CONST_05  C14  C13  C12  C17     0.00   0.0  0
 G6U  CONST_06  C14  C15  C16  C17     0.00   0.0  0
 G6U  CONST_07  C16  C17  C12  S10   180.00   0.0  0
 G6U  CONST_08  C14  C13  C12  S10   180.00   0.0  0
 G6U  CONST_09  C18  C16  C17  C12   180.00   0.0  0
 G6U  CONST_10  C22  C14  C13  C12   180.00   0.0  0
 G6U  CONST_11  C22  C14  C15  C16   180.00   0.0  0
 G6U  CONST_12  C14  C15  C16  C18   180.00   0.0  0
 G6U  CONST_13  H3   C17  C12  C13   180.00   0.0  0
 G6U  CONST_14  H4   C15  C14  C13   180.00   0.0  0
 G6U  CONST_15  H2   C13  C12  C17   180.00   0.0  0
 G6U  Var_01    C17  C12  S10  O11    -6.83  30.0  2
 G6U  Var_02    F24  C22  C14  C13  -170.78  30.0  2
 G6U  Var_03    F20  C18  C16  C17   124.11  30.0  2
 G6U  Var_04    C08  C09  S10  C12  -124.98  30.0  2
 G6U  Var_05    C07  C08  C09  S10  -177.28   0.0  2
 G6U  Var_06    N06  C07  C08  C09   116.14  30.0  3
 G6U  Var_07    C05  N06  C07  C08    84.57  30.0  1
 G6U  Var_08    C04  C05  N06  C07   175.69  30.0  3
 G6U  Var_09    C02  C04  C05  N06   177.37  30.0  3
 G6U  Var_10    C01  C02  C04  C05  -173.81  30.0  2
 G6U  Var_11    H16  C01  C02  C04   177.45  30.0  3
 G6U  Var_12    H19  C03  C02  C04   179.58  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
 G6U  plan-1  S10  0.020
 G6U  plan-1  C12  0.020
 G6U  plan-1  C13  0.020
 G6U  plan-1  C17  0.020
 G6U  plan-1  C16  0.020
 G6U  plan-1  C18  0.020
 G6U  plan-1  C15  0.020
 G6U  plan-1  C14  0.020
 G6U  plan-1  C22  0.020
 G6U  plan-1  H2   0.020
 G6U  plan-1  H3   0.020
 G6U  plan-1  H4   0.020
 G6U  plan-2  O11  0.020
 G6U  plan-2  S10  0.020
 G6U  plan-2  C12  0.020
 G6U  plan-2  C09  0.020
 G6U  plan-3  S10  0.020
 G6U  plan-3  C09  0.020
 G6U  plan-3  C08  0.020
 G6U  plan-3  C07  0.020
 G6U  plan-3  H5   0.020
 G6U  plan-3  H6   0.020

