# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 05:19:40 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: (5R)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccc(C[C@H]2SC(=NC2=O)S)cc1
#
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
 STF  STF  (5R)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4(5H)-one  ligand  26  18  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_STF
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
 STF  C8   C  CR15  0  -0.554  -1.8608   1.1050  -0.2632
 STF  S12  S  S2    0   0.180  -2.0235  -0.6841  -0.5058
 STF  C11  C  CR5   0  -0.042  -3.7478  -0.5301  -0.2834
 STF  N10  N  N     0  -0.399  -4.2548   0.6273  -0.0500
 STF  C9   C  CR5   0   0.523  -3.2849   1.6108  -0.0071
 STF  O17  O  O     0  -0.401  -3.5181   2.7707   0.2203
 STF  S18  S  S2    0  -0.046  -4.6658  -1.9861  -0.3966
 STF  C7   C  CH2   0  -0.503  -0.9123   1.4553   0.8842
 STF  C1   C  CR6   0   0.120   0.4771   0.9456   0.6290
 STF  C6   C  CR16  0  -0.284   1.3255   1.6150  -0.2491
 STF  C5   C  CR16  0  -0.258   2.5917   1.1275  -0.5248
 STF  C4   C  CR6   0  -0.208   3.0281  -0.0479   0.0775
 STF  C3   C  CR16  0  -0.258   2.1943  -0.7221   0.9604
 STF  C2   C  CR16  0  -0.286   0.9280  -0.2258   1.2290
 STF  C13  C  CT    0   1.050   4.4127  -0.5513  -0.1786
 STF  F16  F  F     0  -0.307   4.8523  -0.2298  -1.4010
 STF  F15  F  F     0  -0.307   4.4983  -1.8821  -0.0678
 STF  F14  F  F     0  -0.315   5.2956  -0.0375   0.6934
 STF  H7   H  HCR5  0   0.357  -1.5021   1.5429  -1.1986
 STF  H19  H  HSH1  0   0.282  -5.8596  -1.4195  -0.1798
 STF  H6   H  HCH2  0   0.291  -0.9037   2.5429   0.9798
 STF  H5   H  HCH2  0   0.285  -1.3025   1.0484   1.8185
 STF  H4   H  HCR6  0   0.266   0.9978   2.5316  -0.7245
 STF  H3   H  HCR6  0   0.275   3.2273   1.6715  -1.2103
 STF  H2   H  HCR6  0   0.275   2.5134  -1.6352   1.4446
 STF  H1   H  HCR6  0   0.266   0.2858  -0.7594   1.9180

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
 STF  C8   S12  single    1.813  0.020  1.813
 STF  C8   C9   single    1.533  0.020  1.533
 STF  C8   C7   single    1.529  0.020  1.529
 STF  C8   H7   single    0.970  0.020  1.090
 STF  S12  C11  single    1.745  0.020  1.745
 STF  C11  N10  double    1.285  0.020  1.285
 STF  C11  S18  single    1.725  0.020  1.725
 STF  N10  C9   single    1.382  0.020  1.382
 STF  C9   O17  double    1.205  0.020  1.205
 STF  S18  H19  single    1.200  0.020  1.300
 STF  C7   C1   single    1.502  0.020  1.502
 STF  C7   H6   single    0.970  0.020  1.090
 STF  C7   H5   single    0.970  0.020  1.090
 STF  C1   C6   aromatic  1.393  0.020  1.393
 STF  C1   C2   aromatic  1.391  0.020  1.391
 STF  C6   C5   aromatic  1.384  0.020  1.384
 STF  C6   H4   single    0.930  0.020  1.080
 STF  C5   C4   aromatic  1.391  0.020  1.391
 STF  C5   H3   single    0.930  0.020  1.080
 STF  C4   C3   aromatic  1.389  0.020  1.389
 STF  C4   C13  single    1.495  0.020  1.495
 STF  C3   C2   aromatic  1.386  0.020  1.386
 STF  C3   H2   single    0.930  0.020  1.080
 STF  C2   H1   single    0.930  0.020  1.080
 STF  C13  F16  single    1.338  0.020  1.338
 STF  C13  F15  single    1.338  0.020  1.338
 STF  C13  F14  single    1.343  0.020  1.343

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
 STF  H7   C8   C7   110.28  3.000
 STF  H7   C8   C9   108.40  3.000
 STF  C7   C8   C9   112.04  3.000
 STF  H7   C8   S12  108.08  3.000
 STF  C7   C8   S12  112.46  3.000
 STF  C9   C8   S12  105.35  3.000
 STF  C11  S12  C8    89.11  3.000
 STF  S18  C11  N10  124.21  3.000
 STF  S18  C11  S12  116.29  3.000
 STF  N10  C11  S12  119.50  3.000
 STF  C9   N10  C11  111.70  3.000
 STF  O17  C9   N10  123.73  3.000
 STF  O17  C9   C8   121.94  3.000
 STF  N10  C9   C8   114.33  3.000
 STF  H19  S18  C11   96.12  3.000
 STF  H5   C7   H6   107.41  3.000
 STF  H5   C7   C1   110.47  3.000
 STF  H6   C7   C1   110.22  3.000
 STF  H5   C7   C8   109.59  3.000
 STF  H6   C7   C8   107.38  3.000
 STF  C1   C7   C8   111.63  3.000
 STF  C2   C1   C6   118.64  3.000
 STF  C2   C1   C7   120.82  3.000
 STF  C6   C1   C7   120.51  3.000
 STF  H4   C6   C5   119.16  3.000
 STF  H4   C6   C1   119.95  3.000
 STF  C5   C6   C1   120.90  3.000
 STF  H3   C5   C4   121.01  3.000
 STF  H3   C5   C6   119.11  3.000
 STF  C4   C5   C6   119.88  3.000
 STF  C13  C4   C3   120.09  3.000
 STF  C13  C4   C5   120.05  3.000
 STF  C3   C4   C5   119.81  3.000
 STF  H2   C3   C2   119.01  3.000
 STF  H2   C3   C4   121.14  3.000
 STF  C2   C3   C4   119.85  3.000
 STF  H1   C2   C3   119.26  3.000
 STF  H1   C2   C1   119.82  3.000
 STF  C3   C2   C1   120.92  3.000
 STF  F14  C13  F15  106.54  3.000
 STF  F14  C13  F16  106.57  3.000
 STF  F15  C13  F16  107.07  3.000
 STF  F14  C13  C4   111.64  3.000
 STF  F15  C13  C4   112.32  3.000
 STF  F16  C13  C4   112.31  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
 STF  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 STF  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 STF  CONST_03  C3   C2   C1   C6      0.00   0.0  0
 STF  CONST_04  C3   C4   C5   C6      0.00   0.0  0
 STF  CONST_05  C2   C1   C6   C5      0.00   0.0  0
 STF  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 STF  CONST_07  C5   C6   C1   C7    180.00   0.0  0
 STF  CONST_08  C3   C2   C1   C7    180.00   0.0  0
 STF  CONST_09  C13  C4   C5   C6    180.00   0.0  0
 STF  CONST_10  C13  C4   C3   C2    180.00   0.0  0
 STF  CONST_11  H3   C5   C6   C1    180.00   0.0  0
 STF  CONST_12  H2   C3   C2   C1    180.00   0.0  0
 STF  CONST_13  H1   C2   C1   C6    180.00   0.0  0
 STF  CONST_14  H4   C6   C5   C4    180.00   0.0  0
 STF  Var_01    N10  C11  S12  C8     -0.27  30.0  1
 STF  Var_02    C6   C1   C7   C8     77.58  30.0  2
 STF  Var_03    O17  C9   N10  C11  -178.65  30.0  1
 STF  Var_04    F16  C13  C4   C5    -31.10  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
 STF  chir_01  C8  S12  C9  C7  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
 STF  plan-1  C7   0.020
 STF  plan-1  C1   0.020
 STF  plan-1  C6   0.020
 STF  plan-1  C5   0.020
 STF  plan-1  C4   0.020
 STF  plan-1  C3   0.020
 STF  plan-1  C2   0.020
 STF  plan-1  C13  0.020
 STF  plan-1  H4   0.020
 STF  plan-1  H3   0.020
 STF  plan-1  H2   0.020
 STF  plan-1  H1   0.020
 STF  plan-2  C8   0.020
 STF  plan-2  N10  0.020
 STF  plan-2  C9   0.020
 STF  plan-2  O17  0.020

