# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 23:21:27 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)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
 C85  C85  4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzenesulfonamide  ligand  34  23  .  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_C85
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
 C85  O4    O  OS    0  -0.690   5.0326  -2.1902   0.7645
 C85  S2    S  S     0   1.370   5.2004  -0.9380   0.0409
 C85  O3    O  OS    0  -0.650   6.2138   0.0092   0.4816
 C85  N6    N  NC2   0  -0.949   5.3806  -1.3495  -1.5360
 C85  C16   C  CR6   0  -0.257   3.6509  -0.0804   0.0381
 C85  C15   C  CR16  0  -0.117   2.4760  -0.8146  -0.0579
 C85  C14   C  CR16  0  -0.239   1.2608  -0.1581  -0.0692
 C85  C13   C  CR6   0   0.101   1.2069   1.2383   0.0187
 C85  C18   C  CR16  0  -0.308   2.4017   1.9557   0.1181
 C85  C17   C  CR16  0  -0.199   3.6205   1.3031   0.1274
 C85  C4    C  CR5   0   0.316  -0.0588   1.9409   0.0120
 C85  O2    O  O     0  -0.420  -1.1839   1.2018  -0.0139
 C85  C3    C  CR15  0  -0.343  -0.3876   3.2691   0.0104
 C85  C2    C  CR15  0  -0.334  -1.7970   3.3341  -0.0220
 C85  C1    C  CR5   0   0.450  -2.2431   2.0404  -0.0375
 C85  C6    C  C1    0  -0.373  -3.5544   1.4915  -0.0307
 C85  C7    C  CR5   0  -0.255  -3.8766   0.1867  -0.0041
 C85  S1    S  S2    0   0.111  -2.7847  -1.1787   0.0105
 C85  C9    C  CR5   0   0.294  -4.1341  -2.3219   0.0320
 C85  N3    N  N     0  -0.617  -3.9211  -3.5618   0.0480
 C85  N2    N  NR15  0  -0.614  -5.3260  -1.6296   0.0268
 C85  C8    C  CR5   0   0.587  -5.2865  -0.2632   0.0124
 C85  O1    O  O     0  -0.520  -6.2582   0.4581   0.0176
 C85  H6N1  H  HNC2  0   0.401   5.8767  -0.6475  -2.0743
 C85  H6N2  H  HNC2  0   0.416   5.8230  -2.2563  -1.6374
 C85  H17   H  HCR6  0   0.307   4.5309   1.8800   0.2124
 C85  H15   H  HCR6  0   0.281   2.4986  -1.8941  -0.1216
 C85  H18   H  HCR6  0   0.283   2.3919   3.0347   0.1935
 C85  H14   H  HCR6  0   0.260   0.3558  -0.7436  -0.1526
 C85  H3    H  HCR5  0   0.276   0.2932   4.1033   0.0363
 C85  H2    H  HCR5  0   0.283  -2.4140   4.2176  -0.0478
 C85  H6    H  H     0   0.327  -4.3662   2.2088  -0.0470
 C85  H3N1  H  HNR5  0   0.450  -6.2074  -2.1268   0.0356
 C85  H3N2  H  H     0   0.369  -4.7774  -4.1065   0.0656

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
 C85  S2   O4    double    1.456  0.020  1.456
 C85  O3   S2    double    1.456  0.020  1.456
 C85  S2   N6    single    1.640  0.020  1.640
 C85  S2   C16   single    1.771  0.020  1.771
 C85  C16  C15   aromatic  1.389  0.020  1.389
 C85  C14  C15   aromatic  1.381  0.020  1.381
 C85  C13  C14   aromatic  1.400  0.020  1.400
 C85  C18  C13   aromatic  1.397  0.020  1.397
 C85  C17  C18   aromatic  1.383  0.020  1.383
 C85  C16  C17   aromatic  1.387  0.020  1.387
 C85  C13  C4    single    1.448  0.020  1.448
 C85  C4   O2    aromatic  1.346  0.020  1.346
 C85  C4   C3    aromatic  1.368  0.020  1.368
 C85  C3   C2    aromatic  1.411  0.020  1.411
 C85  O2   C1    aromatic  1.351  0.020  1.351
 C85  C2   C1    aromatic  1.369  0.020  1.369
 C85  C1   C6    single    1.422  0.020  1.422
 C85  C6   C7    double    1.344  0.020  1.344
 C85  C7   S1    single    1.748  0.020  1.748
 C85  S1   C9    single    1.769  0.020  1.769
 C85  C9   N3    double    1.258  0.020  1.258
 C85  C9   N2    single    1.378  0.020  1.378
 C85  C7   C8    single    1.480  0.020  1.480
 C85  N2   C8    single    1.367  0.020  1.367
 C85  C8   O1    double    1.210  0.020  1.210
 C85  N6   H6N1  single    0.890  0.020  1.040
 C85  N6   H6N2  single    0.890  0.020  1.040
 C85  C17  H17   single    0.930  0.020  1.080
 C85  C15  H15   single    0.930  0.020  1.080
 C85  C18  H18   single    0.930  0.020  1.080
 C85  C14  H14   single    0.930  0.020  1.080
 C85  C3   H3    single    0.930  0.020  1.080
 C85  C2   H2    single    0.930  0.020  1.080
 C85  C6   H6    single    0.930  0.020  1.080
 C85  N2   H3N1  single    0.860  0.020  1.020
 C85  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
 C85  C16   S2   N6    102.48  3.000
 C85  C16   S2   O3    107.12  3.000
 C85  N6    S2   O3    112.21  3.000
 C85  C16   S2   O4    108.45  3.000
 C85  N6    S2   O4    105.95  3.000
 C85  O3    S2   O4    119.31  3.000
 C85  H6N2  N6   H6N1  110.64  3.000
 C85  H6N2  N6   S2    111.62  3.000
 C85  H6N1  N6   S2    112.99  3.000
 C85  C17   C16  C15   120.89  3.000
 C85  C17   C16  S2    120.15  3.000
 C85  C15   C16  S2    118.96  3.000
 C85  H15   C15  C14   119.49  3.000
 C85  H15   C15  C16   120.93  3.000
 C85  C14   C15  C16   119.58  3.000
 C85  H14   C14  C13   120.85  3.000
 C85  H14   C14  C15   118.67  3.000
 C85  C13   C14  C15   120.48  3.000
 C85  C4    C13  C18   119.92  3.000
 C85  C4    C13  C14   121.16  3.000
 C85  C18   C13  C14   118.93  3.000
 C85  H18   C18  C17   118.58  3.000
 C85  H18   C18  C13   120.63  3.000
 C85  C17   C18  C13   120.80  3.000
 C85  H17   C17  C18   119.41  3.000
 C85  H17   C17  C16   121.26  3.000
 C85  C18   C17  C16   119.33  3.000
 C85  C3    C4   O2    109.39  3.000
 C85  C3    C4   C13   132.94  3.000
 C85  O2    C4   C13   117.66  3.000
 C85  C1    O2   C4    108.34  3.000
 C85  H3    C3   C2    126.59  3.000
 C85  H3    C3   C4    126.86  3.000
 C85  C2    C3   C4    106.55  3.000
 C85  H2    C2   C1    126.01  3.000
 C85  H2    C2   C3    127.59  3.000
 C85  C1    C2   C3    106.39  3.000
 C85  C6    C1   C2    131.73  3.000
 C85  C6    C1   O2    118.90  3.000
 C85  C2    C1   O2    109.33  3.000
 C85  H6    C6   C7    117.60  3.000
 C85  H6    C6   C1    115.81  3.000
 C85  C7    C6   C1    126.58  3.000
 C85  C8    C7   S1    110.94  3.000
 C85  C8    C7   C6    121.57  3.000
 C85  S1    C7   C6    127.48  3.000
 C85  C9    S1   C7     91.63  3.000
 C85  N2    C9   N3    129.90  3.000
 C85  N2    C9   S1    109.57  3.000
 C85  N3    C9   S1    120.53  3.000
 C85  H3N2  N3   C9    112.72  3.000
 C85  H3N1  N2   C8    121.08  3.000
 C85  H3N1  N2   C9    120.42  3.000
 C85  C8    N2   C9    118.50  3.000
 C85  O1    C8   N2    124.93  3.000
 C85  O1    C8   C7    125.71  3.000
 C85  N2    C8   C7    109.36  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
 C85  CONST_01  C13   C14  C15  C16    0.00   0.0  0
 C85  CONST_02  C13   C18  C17  C16    0.00   0.0  0
 C85  CONST_03  C18   C17  C16  C15    0.00   0.0  0
 C85  CONST_04  C18   C13  C14  C15    0.00   0.0  0
 C85  CONST_05  C4    C13  C14  C15  180.00   0.0  0
 C85  CONST_06  C17   C16  C15  C14    0.00   0.0  0
 C85  CONST_07  C17   C18  C13  C14    0.00   0.0  0
 C85  CONST_08  O2    C4   C13  C14    0.00   0.0  0
 C85  CONST_09  C3    C4   C13  C14  180.00   0.0  0
 C85  CONST_10  C1    O2   C4   C13  180.00   0.0  0
 C85  CONST_11  C2    C3   C4   C13  180.00   0.0  0
 C85  CONST_12  O2    C4   C13  C18  180.00   0.0  0
 C85  CONST_13  C3    C4   C13  C18    0.00   0.0  0
 C85  CONST_14  C4    C13  C18  C17  180.00   0.0  0
 C85  CONST_15  C2    C1   O2   C4     0.00   0.0  0
 C85  CONST_16  C1    C2   C3   C4     0.00   0.0  0
 C85  CONST_17  C2    C3   C4   O2     0.00   0.0  0
 C85  CONST_18  C3    C2   C1   O2     0.00   0.0  0
 C85  CONST_19  C1    O2   C4   C3     0.00   0.0  0
 C85  CONST_20  C9    N2   C8   C7     0.00   0.0  0
 C85  CONST_21  C8    N2   C9   S1     0.00   0.0  0
 C85  CONST_22  C14   C15  C16  S2   180.00   0.0  0
 C85  CONST_23  C18   C17  C16  S2   180.00   0.0  0
 C85  CONST_24  C6    C1   O2   C4   180.00   0.0  0
 C85  CONST_25  C6    C1   C2   C3   180.00   0.0  0
 C85  CONST_26  O1    C8   N2   C9   180.00   0.0  0
 C85  CONST_27  C8    N2   C9   N3   180.00   0.0  0
 C85  CONST_28  H14   C14  C15  C16  180.00   0.0  0
 C85  CONST_29  H18   C18  C17  C16  180.00   0.0  0
 C85  CONST_30  H17   C17  C16  C15  180.00   0.0  0
 C85  CONST_31  H15   C15  C14  C13  180.00   0.0  0
 C85  CONST_32  H3    C3   C4   C13    0.00   0.0  0
 C85  CONST_33  H2    C2   C3   C4   180.00   0.0  0
 C85  CONST_34  H3N1  N2   C8   C7   180.00   0.0  0
 C85  CONST_35  H3N2  N3   C9   S1   180.00   0.0  0
 C85  Var_01    C7    C6   C1   O2    -0.08  30.0  2
 C85  Var_02    S1    C7   C6   C1    -0.77  30.0  2
 C85  Var_03    C15   C16  S2   O4   -36.04  30.0  2
 C85  Var_04    H6N1  N6   S2   C16   90.47  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
 C85  plan-1  C13   0.020
 C85  plan-1  C4    0.020
 C85  plan-1  O2    0.020
 C85  plan-1  C3    0.020
 C85  plan-1  C2    0.020
 C85  plan-1  C1    0.020
 C85  plan-1  C6    0.020
 C85  plan-1  H3    0.020
 C85  plan-1  H2    0.020
 C85  plan-2  C6    0.020
 C85  plan-2  C7    0.020
 C85  plan-2  S1    0.020
 C85  plan-2  C9    0.020
 C85  plan-2  N3    0.020
 C85  plan-2  N2    0.020
 C85  plan-2  C8    0.020
 C85  plan-2  O1    0.020
 C85  plan-2  H3N1  0.020
 C85  plan-2  H3N2  0.020
 C85  plan-3  S2    0.020
 C85  plan-3  C16   0.020
 C85  plan-3  C15   0.020
 C85  plan-3  C14   0.020
 C85  plan-3  C13   0.020
 C85  plan-3  C18   0.020
 C85  plan-3  C17   0.020
 C85  plan-3  C4    0.020
 C85  plan-3  H17   0.020
 C85  plan-3  H15   0.020
 C85  plan-3  H18   0.020
 C85  plan-3  H14   0.020

