# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 14:31:53 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: (5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidine-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cccc(\C=C\2SC(=O)NC\2=O)c1
#
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
 0FS  0FS  (5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidine-2,4-dione  ligand  24  18  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0FS
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
 0FS  C01  C  CR16  0  -0.284  -1.0831   2.6449  -0.3056
 0FS  C02  C  CR16  0  -0.287  -3.1624   1.4437  -0.3677
 0FS  C03  C  CR16  0  -0.223  -2.4481   2.6248  -0.5187
 0FS  C04  C  CR6   0  -0.160  -2.4945   0.2863   0.0070
 0FS  C05  C  CR6   0   0.162  -0.3946   1.4770   0.0425
 0FS  C06  C  CR16  0  -0.348  -1.1206   0.2990   0.2110
 0FS  C07  C  CR5   0   0.640   3.4156   0.9183   0.2987
 0FS  N08  N  NR15  0  -0.683   4.1624  -0.2085   0.0565
 0FS  C09  C  CR5   0   0.428   3.5155  -1.3640  -0.2841
 0FS  S10  S  S2    0   0.100   1.7604  -1.0764  -0.3174
 0FS  C11  C  CR5   0  -0.299   1.9749   0.6098   0.1120
 0FS  C12  C  CT    0   1.056  -3.2256  -1.0076   0.1967
 0FS  C13  C  C1    0  -0.243   1.0473   1.5687   0.2171
 0FS  O15  O  O     0  -0.387   4.0201  -2.4237  -0.5236
 0FS  F16  F  F     0  -0.312  -3.0106  -1.5220   1.4152
 0FS  F17  F  F     0  -0.299  -4.5454  -0.8790   0.0503
 0FS  F18  F  F     0  -0.313  -2.8192  -1.9329  -0.6842
 0FS  H1   H  HCR6  0   0.278  -0.5342   3.5714  -0.4192
 0FS  H2   H  HCR6  0   0.282  -4.2303   1.4447  -0.5347
 0FS  H3   H  HCR6  0   0.279  -2.9650   3.5317  -0.8003
 0FS  H4   H  HCR6  0   0.275  -0.6273  -0.6038   0.5480
 0FS  H5   H  HNR5  0   0.444   5.1733  -0.1942   0.1232
 0FS  H6   H  H     0   0.296   1.4271   2.5634   0.4267
 0FS  O14  O  O     0  -0.403   3.8768   1.9886   0.6095

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
 0FS  C03  C01  aromatic  1.382  0.020  1.382
 0FS  C03  C02  aromatic  1.389  0.020  1.389
 0FS  C01  C05  aromatic  1.400  0.020  1.400
 0FS  C02  C04  aromatic  1.388  0.020  1.388
 0FS  C05  C13  single    1.455  0.020  1.455
 0FS  C05  C06  aromatic  1.394  0.020  1.394
 0FS  C04  C06  aromatic  1.389  0.020  1.389
 0FS  C04  C12  single    1.498  0.020  1.498
 0FS  C13  C11  double    1.338  0.020  1.338
 0FS  F16  C12  single    1.340  0.020  1.340
 0FS  O14  C07  double    1.206  0.020  1.206
 0FS  F18  C12  single    1.341  0.020  1.341
 0FS  C12  F17  single    1.334  0.020  1.334
 0FS  C11  C07  single    1.485  0.020  1.485
 0FS  C11  S10  single    1.753  0.020  1.753
 0FS  C07  N08  single    1.373  0.020  1.373
 0FS  S10  C09  single    1.779  0.020  1.779
 0FS  N08  C09  single    1.367  0.020  1.367
 0FS  C09  O15  double    1.198  0.020  1.198
 0FS  C01  H1   single    0.930  0.020  1.080
 0FS  C02  H2   single    0.930  0.020  1.080
 0FS  C03  H3   single    0.930  0.020  1.080
 0FS  C06  H4   single    0.930  0.020  1.080
 0FS  N08  H5   single    0.860  0.020  1.020
 0FS  C13  H6   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
 0FS  H1   C01  C05  119.39  3.000
 0FS  H1   C01  C03  119.80  3.000
 0FS  C05  C01  C03  120.81  3.000
 0FS  H2   C02  C04  121.20  3.000
 0FS  H2   C02  C03  119.39  3.000
 0FS  C04  C02  C03  119.41  3.000
 0FS  H3   C03  C02  119.73  3.000
 0FS  H3   C03  C01  120.02  3.000
 0FS  C02  C03  C01  120.25  3.000
 0FS  C12  C04  C06  118.16  3.000
 0FS  C12  C04  C02  121.30  3.000
 0FS  C06  C04  C02  120.54  3.000
 0FS  C13  C05  C06  123.69  3.000
 0FS  C06  C05  C01  118.62  3.000
 0FS  C13  C05  C01  117.68  3.000
 0FS  H4   C06  C05  120.33  3.000
 0FS  H4   C06  C04  119.27  3.000
 0FS  C05  C06  C04  120.33  3.000
 0FS  O14  C07  C11  125.99  3.000
 0FS  C11  C07  N08  109.56  3.000
 0FS  O14  C07  N08  124.44  3.000
 0FS  H5   N08  C09  120.03  3.000
 0FS  H5   N08  C07  121.28  3.000
 0FS  C09  N08  C07  118.69  3.000
 0FS  O15  C09  S10  123.70  3.000
 0FS  O15  C09  N08  126.73  3.000
 0FS  S10  C09  N08  109.56  3.000
 0FS  C11  S10  C09   91.73  3.000
 0FS  C13  C11  S10  128.58  3.000
 0FS  S10  C11  C07  110.44  3.000
 0FS  C13  C11  C07  120.91  3.000
 0FS  F18  C12  F17  107.11  3.000
 0FS  F17  C12  F16  107.19  3.000
 0FS  F18  C12  F16  106.49  3.000
 0FS  F17  C12  C04  112.68  3.000
 0FS  F18  C12  C04  111.41  3.000
 0FS  F16  C12  C04  111.62  3.000
 0FS  H6   C13  C11  115.43  3.000
 0FS  H6   C13  C05  115.32  3.000
 0FS  C11  C13  C05  129.21  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
 0FS  CONST_01  C04  C02  C03  C01     0.00   0.0  0
 0FS  CONST_02  C04  C06  C05  C01     0.00   0.0  0
 0FS  CONST_03  C05  C01  C03  C02     0.00   0.0  0
 0FS  CONST_04  C05  C06  C04  C02     0.00   0.0  0
 0FS  CONST_05  C06  C05  C01  C03     0.00   0.0  0
 0FS  CONST_06  C06  C04  C02  C03     0.00   0.0  0
 0FS  CONST_07  C11  C07  N08  C09     0.00   0.0  0
 0FS  CONST_08  C13  C05  C01  C03   180.00   0.0  0
 0FS  CONST_09  C12  C04  C02  C03   180.00   0.0  0
 0FS  CONST_10  C13  C05  C06  C04   180.00   0.0  0
 0FS  CONST_11  C12  C04  C06  C05   180.00   0.0  0
 0FS  CONST_12  O14  C07  N08  C09   180.00   0.0  0
 0FS  CONST_13  H2   C02  C03  C01   180.00   0.0  0
 0FS  CONST_14  H4   C06  C05  C01   180.00   0.0  0
 0FS  CONST_15  H1   C01  C03  C02   180.00   0.0  0
 0FS  CONST_16  H3   C03  C02  C04   180.00   0.0  0
 0FS  CONST_17  H5   N08  C07  C11   180.00   0.0  0
 0FS  Var_01    C11  C13  C05  C01  -155.75  30.0  2
 0FS  Var_02    C07  C11  C13  C05   178.51  30.0  2
 0FS  Var_03    F16  C12  C04  C02  -124.64  30.0  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
 0FS  plan-1  C07  0.020
 0FS  plan-1  N08  0.020
 0FS  plan-1  C09  0.020
 0FS  plan-1  S10  0.020
 0FS  plan-1  C11  0.020
 0FS  plan-1  C13  0.020
 0FS  plan-1  O15  0.020
 0FS  plan-1  H5   0.020
 0FS  plan-1  O14  0.020
 0FS  plan-2  C01  0.020
 0FS  plan-2  C02  0.020
 0FS  plan-2  C03  0.020
 0FS  plan-2  C04  0.020
 0FS  plan-2  C05  0.020
 0FS  plan-2  C06  0.020
 0FS  plan-2  C12  0.020
 0FS  plan-2  C13  0.020
 0FS  plan-2  H1   0.020
 0FS  plan-2  H2   0.020
 0FS  plan-2  H3   0.020
 0FS  plan-2  H4   0.020

