# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 00:55:54 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2oc(cc2)\C=C3/SC(=N)NC3=O
#
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
 C94  C94  4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-2-(trifluoromethyl)benzenesulfonamide  ligand  37  27  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C94
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
 C94  O4    O  OS    0  -0.639  -5.6888  -1.1251  -0.3077
 C94  S2    S  S     0   1.364  -4.8611   0.0362  -0.0230
 C94  O3    O  OS    0  -0.649  -4.9839   1.2039  -0.8748
 C94  N6    N  NC2   0  -0.883  -5.0535   0.5285   1.5342
 C94  C16   C  CR6   0  -0.238  -3.1682  -0.5502  -0.0288
 C94  C15   C  CR6   0  -0.130  -2.0300   0.2681  -0.0707
 C94  C24   C  CT    0   1.071  -2.0713   1.7754  -0.1585
 C94  F26   F  F     0  -0.301  -0.8800   2.3121   0.1288
 C94  F27   F  F     0  -0.304  -2.3861   2.1866  -1.3887
 C94  F25   F  F     0  -0.304  -2.9399   2.3164   0.6947
 C94  C14   C  CR16  0  -0.335  -0.7783  -0.3247  -0.0738
 C94  C13   C  CR6   0   0.053  -0.6218  -1.7123  -0.0242
 C94  C18   C  CR16  0  -0.304  -1.7610  -2.5082   0.0194
 C94  C17   C  CR16  0  -0.210  -3.0149  -1.9296   0.0139
 C94  C4    C  CR5   0   0.426   0.6919  -2.3174  -0.0156
 C94  O2    O  O     0  -0.461   1.7603  -1.4979  -0.0165
 C94  C3    C  CR15  0  -0.362   1.1137  -3.6184  -0.0026
 C94  C2    C  CR15  0  -0.312   2.5240  -3.5814   0.0054
 C94  C1    C  CR5   0   0.406   2.8764  -2.2587  -0.0028
 C94  C6    C  C1    0  -0.365   4.1441  -1.6139   0.0063
 C94  C7    C  CR5   0  -0.266   4.3643  -0.2888   0.0076
 C94  S1    S  S2    0   0.153   3.1741   0.9927  -0.0014
 C94  C9    C  CR5   0   0.319   4.4340   2.2349   0.0155
 C94  N3    N  N     0  -0.610   4.1274   3.4546   0.0158
 C94  N2    N  NR15  0  -0.688   5.6737   1.6330   0.0268
 C94  C8    C  CR5   0   0.628   5.7373   0.2675   0.0229
 C94  O1    O  O     0  -0.424   6.7611  -0.3769   0.0317
 C94  H6N1  H  HNC2  0   0.424  -5.6269   1.3616   1.6110
 C94  H6N2  H  HNC2  0   0.422  -5.3846  -0.2084   2.1466
 C94  H17   H  HCR6  0   0.302  -3.8806  -2.5741   0.0446
 C94  H14   H  HCR6  0   0.276   0.1004   0.3011  -0.1160
 C94  H18   H  HCR6  0   0.276  -1.6834  -3.5860   0.0583
 C94  H3    H  HCR5  0   0.281   0.4893  -4.4970  -0.0004
 C94  H2    H  HCR5  0   0.285   3.2034  -4.4180   0.0167
 C94  H6    H  H     0   0.303   5.0055  -2.2706   0.0156
 C94  H3N1  H  HNR5  0   0.435   6.5173   2.1914   0.0431
 C94  H3N2  H  H     0   0.359   4.9404   4.0623   0.0255

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
 C94  O4   S2    double    1.454  0.020  1.454
 C94  S2   O3    double    1.451  0.020  1.451
 C94  S2   N6    single    1.644  0.020  1.644
 C94  S2   C16   single    1.792  0.020  1.792
 C94  C16  C15   aromatic  1.403  0.020  1.403
 C94  C15  C24   single    1.510  0.020  1.510
 C94  C24  F26   single    1.338  0.020  1.338
 C94  C24  F27   single    1.335  0.020  1.335
 C94  C24  F25   single    1.332  0.020  1.332
 C94  C15  C14   aromatic  1.385  0.020  1.385
 C94  C14  C13   aromatic  1.397  0.020  1.397
 C94  C13  C18   aromatic  1.390  0.020  1.390
 C94  C16  C17   aromatic  1.389  0.020  1.389
 C94  C18  C17   aromatic  1.381  0.020  1.381
 C94  C13  C4    single    1.446  0.020  1.446
 C94  C4   O2    aromatic  1.347  0.020  1.347
 C94  C4   C3    aromatic  1.368  0.020  1.368
 C94  C3   C2    aromatic  1.411  0.020  1.411
 C94  O2   C1    aromatic  1.351  0.020  1.351
 C94  C2   C1    aromatic  1.369  0.020  1.369
 C94  C1   C6    single    1.422  0.020  1.422
 C94  C6   C7    double    1.343  0.020  1.343
 C94  C7   S1    single    1.749  0.020  1.749
 C94  S1   C9    single    1.769  0.020  1.769
 C94  C9   N3    double    1.258  0.020  1.258
 C94  C9   N2    single    1.378  0.020  1.378
 C94  C7   C8    single    1.481  0.020  1.481
 C94  N2   C8    single    1.367  0.020  1.367
 C94  C8   O1    double    1.210  0.020  1.210
 C94  N6   H6N1  single    0.890  0.020  1.040
 C94  N6   H6N2  single    0.890  0.020  1.040
 C94  C17  H17   single    0.930  0.020  1.080
 C94  C14  H14   single    0.930  0.020  1.080
 C94  C18  H18   single    0.930  0.020  1.080
 C94  C3   H3    single    0.930  0.020  1.080
 C94  C2   H2    single    0.930  0.020  1.080
 C94  C6   H6    single    0.930  0.020  1.080
 C94  N2   H3N1  single    0.860  0.020  1.020
 C94  N3   H3N2  single    0.890  0.020  1.040

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
 C94  C16   S2   N6    102.22  3.000
 C94  C16   S2   O3    109.98  3.000
 C94  N6    S2   O3    107.77  3.000
 C94  C16   S2   O4    106.01  3.000
 C94  N6    S2   O4    110.97  3.000
 C94  O3    S2   O4    118.66  3.000
 C94  H6N2  N6   H6N1  111.51  3.000
 C94  H6N2  N6   S2    113.12  3.000
 C94  H6N1  N6   S2    112.57  3.000
 C94  C17   C16  C15   119.40  3.000
 C94  C17   C16  S2    115.43  3.000
 C94  C15   C16  S2    125.17  3.000
 C94  C14   C15  C24   116.86  3.000
 C94  C14   C15  C16   118.93  3.000
 C94  C24   C15  C16   124.18  3.000
 C94  F25   C24  F27   108.15  3.000
 C94  F25   C24  F26   106.27  3.000
 C94  F27   C24  F26   106.52  3.000
 C94  F25   C24  C15   112.70  3.000
 C94  F27   C24  C15   111.56  3.000
 C94  F26   C24  C15   111.31  3.000
 C94  H14   C14  C13   119.07  3.000
 C94  H14   C14  C15   119.18  3.000
 C94  C13   C14  C15   121.75  3.000
 C94  C4    C13  C18   120.30  3.000
 C94  C4    C13  C14   121.16  3.000
 C94  C18   C13  C14   118.54  3.000
 C94  H18   C18  C17   118.87  3.000
 C94  H18   C18  C13   120.86  3.000
 C94  C17   C18  C13   120.27  3.000
 C94  H17   C17  C18   118.54  3.000
 C94  H17   C17  C16   120.36  3.000
 C94  C18   C17  C16   121.10  3.000
 C94  C3    C4   O2    109.53  3.000
 C94  C3    C4   C13   132.70  3.000
 C94  O2    C4   C13   117.78  3.000
 C94  C1    O2   C4    108.23  3.000
 C94  H3    C3   C2    126.90  3.000
 C94  H3    C3   C4    126.63  3.000
 C94  C2    C3   C4    106.47  3.000
 C94  H2    C2   C1    126.00  3.000
 C94  H2    C2   C3    127.58  3.000
 C94  C1    C2   C3    106.42  3.000
 C94  C6    C1   C2    131.88  3.000
 C94  C6    C1   O2    118.76  3.000
 C94  C2    C1   O2    109.36  3.000
 C94  H6    C6   C7    117.89  3.000
 C94  H6    C6   C1    115.72  3.000
 C94  C7    C6   C1    126.40  3.000
 C94  C8    C7   S1    110.83  3.000
 C94  C8    C7   C6    121.49  3.000
 C94  S1    C7   C6    127.68  3.000
 C94  C9    S1   C7     91.71  3.000
 C94  N2    C9   N3    130.00  3.000
 C94  N2    C9   S1    109.51  3.000
 C94  N3    C9   S1    120.49  3.000
 C94  H3N2  N3   C9    112.66  3.000
 C94  H3N1  N2   C8    120.84  3.000
 C94  H3N1  N2   C9    120.61  3.000
 C94  C8    N2   C9    118.56  3.000
 C94  O1    C8   N2    124.85  3.000
 C94  O1    C8   C7    125.76  3.000
 C94  N2    C8   C7    109.39  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
 C94  CONST_01  C13   C14  C15  C16    0.00   0.0  0
 C94  CONST_02  C13   C18  C17  C16    0.00   0.0  0
 C94  CONST_03  C18   C17  C16  C15    0.00   0.0  0
 C94  CONST_04  C18   C13  C14  C15    0.00   0.0  0
 C94  CONST_05  C4    C13  C14  C15  180.00   0.0  0
 C94  CONST_06  C17   C16  C15  C14    0.00   0.0  0
 C94  CONST_07  C17   C18  C13  C14    0.00   0.0  0
 C94  CONST_08  O2    C4   C13  C14    0.00   0.0  0
 C94  CONST_09  C3    C4   C13  C14  180.00   0.0  0
 C94  CONST_10  C1    O2   C4   C13  180.00   0.0  0
 C94  CONST_11  C2    C3   C4   C13  180.00   0.0  0
 C94  CONST_12  O2    C4   C13  C18  180.00   0.0  0
 C94  CONST_13  C3    C4   C13  C18    0.00   0.0  0
 C94  CONST_14  C4    C13  C18  C17  180.00   0.0  0
 C94  CONST_15  C2    C1   O2   C4     0.00   0.0  0
 C94  CONST_16  C1    C2   C3   C4     0.00   0.0  0
 C94  CONST_17  C2    C3   C4   O2     0.00   0.0  0
 C94  CONST_18  C3    C2   C1   O2     0.00   0.0  0
 C94  CONST_19  C1    O2   C4   C3     0.00   0.0  0
 C94  CONST_20  C9    N2   C8   C7     0.00   0.0  0
 C94  CONST_21  C8    N2   C9   S1     0.00   0.0  0
 C94  CONST_22  C14   C15  C16  S2   180.00   0.0  0
 C94  CONST_23  C18   C17  C16  S2   180.00   0.0  0
 C94  CONST_24  C17   C16  C15  C24  180.00   0.0  0
 C94  CONST_25  C13   C14  C15  C24  180.00   0.0  0
 C94  CONST_26  C6    C1   O2   C4   180.00   0.0  0
 C94  CONST_27  C6    C1   C2   C3   180.00   0.0  0
 C94  CONST_28  O1    C8   N2   C9   180.00   0.0  0
 C94  CONST_29  C8    N2   C9   N3   180.00   0.0  0
 C94  CONST_30  H14   C14  C15  C16  180.00   0.0  0
 C94  CONST_31  H18   C18  C17  C16  180.00   0.0  0
 C94  CONST_32  H17   C17  C16  C15  180.00   0.0  0
 C94  CONST_33  H3    C3   C4   C13    0.00   0.0  0
 C94  CONST_34  H2    C2   C3   C4   180.00   0.0  0
 C94  CONST_35  H3N1  N2   C8   C7   180.00   0.0  0
 C94  CONST_36  H3N2  N3   C9   S1   180.00   0.0  0
 C94  Var_01    C7    C6   C1   O2     0.26  30.0  2
 C94  Var_02    S1    C7   C6   C1    -0.00  30.0  2
 C94  Var_03    C15   C16  S2   O4   166.23  30.0  2
 C94  Var_04    F26   C24  C15  C16  165.50  30.0  2
 C94  Var_05    H6N1  N6   S2   C16  143.14  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
 C94  plan-1  C13   0.020
 C94  plan-1  C4    0.020
 C94  plan-1  O2    0.020
 C94  plan-1  C3    0.020
 C94  plan-1  C2    0.020
 C94  plan-1  C1    0.020
 C94  plan-1  C6    0.020
 C94  plan-1  H3    0.020
 C94  plan-1  H2    0.020
 C94  plan-2  C6    0.020
 C94  plan-2  C7    0.020
 C94  plan-2  S1    0.020
 C94  plan-2  C9    0.020
 C94  plan-2  N3    0.020
 C94  plan-2  N2    0.020
 C94  plan-2  C8    0.020
 C94  plan-2  O1    0.020
 C94  plan-2  H3N1  0.020
 C94  plan-2  H3N2  0.020
 C94  plan-3  S2    0.020
 C94  plan-3  C16   0.020
 C94  plan-3  C15   0.020
 C94  plan-3  C24   0.020
 C94  plan-3  C14   0.020
 C94  plan-3  C13   0.020
 C94  plan-3  C18   0.020
 C94  plan-3  C17   0.020
 C94  plan-3  C4    0.020
 C94  plan-3  H17   0.020
 C94  plan-3  H14   0.020
 C94  plan-3  H18   0.020

