# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 18:20:09 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)-N-methylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[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
 C75  C75  4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-N-methylbenzenesulfonamide  ligand  37  24  .  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_C75
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
 C75  O4    O  OS    0  -0.662  -4.8788  -2.0525  -1.0962
 C75  S2    S  S     0   1.375  -5.0245  -0.8172  -0.3403
 C75  O3    O  OS    0  -0.651  -6.0255   0.1523  -0.7670
 C75  N6    N  NC1   0  -0.720  -5.2155  -1.2673   1.2340
 C75  C61   C  CH3   0  -0.524  -5.5886  -0.2363   2.1932
 C75  C16   C  CR6   0  -0.225  -3.4662   0.0185  -0.2826
 C75  C15   C  CR16  0  -0.202  -2.3067  -0.7351  -0.1515
 C75  C14   C  CR16  0  -0.280  -1.0812  -0.0986  -0.1184
 C75  C13   C  CR6   0   0.018  -1.0032   1.2958  -0.2129
 C75  C18   C  CR16  0  -0.310  -2.1818   2.0336  -0.3445
 C75  C17   C  CR16  0  -0.209  -3.4110   1.4013  -0.3833
 C75  C4    C  CR5   0   0.429   0.2724   1.9798  -0.1754
 C75  O2    O  O     0  -0.459   1.3848   1.2258  -0.0878
 C75  C3    C  CR15  0  -0.369   0.6205   3.3027  -0.2051
 C75  C2    C  CR15  0  -0.308   2.0285   3.3491  -0.1303
 C75  C1    C  CR5   0   0.399   2.4548   2.0502  -0.0606
 C75  C6    C  C1    0  -0.358   3.7561   1.4836   0.0244
 C75  C7    C  CR5   0  -0.279   4.0583   0.1757   0.0712
 C75  S1    S  S2    0   0.142   2.9458  -1.1752   0.0396
 C75  C9    C  CR5   0   0.292   4.2801  -2.3433   0.1347
 C75  N3    N  N     0  -0.595   4.2058  -3.5985   0.1535
 C75  N2    N  NR15  0  -0.667   5.4746  -1.6617   0.1891
 C75  C8    C  CR5   0   0.630   5.4586  -0.2982   0.1589
 C75  O1    O  O     0  -0.429   6.4408   0.4089   0.1991
 C75  H6    H  HNC1  0   0.418  -5.7761  -2.1117   1.2963
 C75  H611  H  HCH3  0   0.269  -5.6170  -0.6981   3.1766
 C75  H612  H  HCH3  0   0.253  -4.8291   0.5444   2.2186
 C75  H613  H  HCH3  0   0.244  -6.5588   0.2191   1.9904
 C75  H15   H  HCR6  0   0.290  -2.3476  -1.8133  -0.0766
 C75  H17   H  HCR6  0   0.290  -4.3110   1.9901  -0.4927
 C75  H14   H  HCR6  0   0.269  -0.1885  -0.7000  -0.0170
 C75  H18   H  HCR6  0   0.268  -2.1477   3.1120  -0.4216
 C75  H3    H  HCR5  0   0.279  -0.0510   4.1430  -0.2694
 C75  H2    H  HCR5  0   0.284   2.6585   4.2239  -0.1270
 C75  HA    H  H     0   0.303   4.5753   2.1921   0.0511
 C75  H3N   H  H     0   0.364   3.2525  -3.9374   0.1046
 C75  H2N   H  HNR5  0   0.431   6.3422  -2.1785   0.2501

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
 C75  O4   S2    double    1.456  0.020  1.456
 C75  S2   O3    double    1.457  0.020  1.457
 C75  S2   N6    single    1.648  0.020  1.648
 C75  N6   C61   single    1.457  0.020  1.457
 C75  S2   C16   single    1.769  0.020  1.769
 C75  C16  C15   aromatic  1.389  0.020  1.389
 C75  C15  C14   aromatic  1.381  0.020  1.381
 C75  C14  C13   aromatic  1.400  0.020  1.400
 C75  C13  C18   aromatic  1.397  0.020  1.397
 C75  C16  C17   aromatic  1.388  0.020  1.388
 C75  C18  C17   aromatic  1.383  0.020  1.383
 C75  C13  C4    single    1.448  0.020  1.448
 C75  C4   O2    aromatic  1.347  0.020  1.347
 C75  C4   C3    aromatic  1.368  0.020  1.368
 C75  C3   C2    aromatic  1.411  0.020  1.411
 C75  O2   C1    aromatic  1.351  0.020  1.351
 C75  C2   C1    aromatic  1.369  0.020  1.369
 C75  C1   C6    single    1.422  0.020  1.422
 C75  C6   C7    double    1.343  0.020  1.343
 C75  C7   S1    single    1.750  0.020  1.750
 C75  S1   C9    single    1.776  0.020  1.776
 C75  C9   N3    double    1.258  0.020  1.258
 C75  C9   N2    single    1.376  0.020  1.376
 C75  C7   C8    single    1.481  0.020  1.481
 C75  N2   C8    single    1.364  0.020  1.364
 C75  C8   O1    double    1.211  0.020  1.211
 C75  N6   H6    single    0.890  0.020  1.040
 C75  C61  H611  single    0.970  0.020  1.090
 C75  C61  H612  single    0.970  0.020  1.090
 C75  C61  H613  single    0.970  0.020  1.090
 C75  C15  H15   single    0.930  0.020  1.080
 C75  C17  H17   single    0.930  0.020  1.080
 C75  C14  H14   single    0.930  0.020  1.080
 C75  C18  H18   single    0.930  0.020  1.080
 C75  C3   H3    single    0.930  0.020  1.080
 C75  C2   H2    single    0.930  0.020  1.080
 C75  C6   HA    single    0.930  0.020  1.080
 C75  N3   H3N   single    0.890  0.020  1.040
 C75  N2   H2N   single    0.860  0.020  1.020

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
 C75  C16   S2   N6    101.53  3.000
 C75  C16   S2   O3    107.48  3.000
 C75  N6    S2   O3    112.43  3.000
 C75  C16   S2   O4    109.25  3.000
 C75  N6    S2   O4    106.01  3.000
 C75  O3    S2   O4    118.77  3.000
 C75  H6    N6   C61   114.00  3.000
 C75  H6    N6   S2    110.47  3.000
 C75  C61   N6   S2    117.73  3.000
 C75  H613  C61  H612  108.98  3.000
 C75  H613  C61  H611  108.81  3.000
 C75  H612  C61  H611  107.56  3.000
 C75  H613  C61  N6    113.63  3.000
 C75  H612  C61  N6    110.12  3.000
 C75  H611  C61  N6    107.56  3.000
 C75  C17   C16  C15   120.95  3.000
 C75  C17   C16  S2    120.22  3.000
 C75  C15   C16  S2    118.82  3.000
 C75  H15   C15  C14   119.42  3.000
 C75  H15   C15  C16   121.05  3.000
 C75  C14   C15  C16   119.53  3.000
 C75  H14   C14  C13   120.96  3.000
 C75  H14   C14  C15   118.59  3.000
 C75  C13   C14  C15   120.45  3.000
 C75  C4    C13  C18   119.75  3.000
 C75  C4    C13  C14   121.20  3.000
 C75  C18   C13  C14   119.05  3.000
 C75  H18   C18  C17   118.81  3.000
 C75  H18   C18  C13   120.45  3.000
 C75  C17   C18  C13   120.74  3.000
 C75  H17   C17  C18   119.59  3.000
 C75  H17   C17  C16   121.13  3.000
 C75  C18   C17  C16   119.27  3.000
 C75  C3    C4   O2    109.43  3.000
 C75  C3    C4   C13   132.87  3.000
 C75  O2    C4   C13   117.70  3.000
 C75  C1    O2   C4    108.29  3.000
 C75  H3    C3   C2    126.83  3.000
 C75  H3    C3   C4    126.64  3.000
 C75  C2    C3   C4    106.54  3.000
 C75  H2    C2   C1    126.00  3.000
 C75  H2    C2   C3    127.60  3.000
 C75  C1    C2   C3    106.40  3.000
 C75  C6    C1   C2    131.78  3.000
 C75  C6    C1   O2    118.87  3.000
 C75  C2    C1   O2    109.35  3.000
 C75  HA    C6   C7    117.76  3.000
 C75  HA    C6   C1    115.65  3.000
 C75  C7    C6   C1    126.59  3.000
 C75  C8    C7   S1    110.80  3.000
 C75  C8    C7   C6    121.76  3.000
 C75  S1    C7   C6    127.44  3.000
 C75  C9    S1   C7     91.67  3.000
 C75  N2    C9   N3    123.03  3.000
 C75  N2    C9   S1    109.17  3.000
 C75  N3    C9   S1    127.80  3.000
 C75  H3N   N3   C9    112.88  3.000
 C75  H2N   N2   C8    121.47  3.000
 C75  H2N   N2   C9    119.58  3.000
 C75  C8    N2   C9    118.95  3.000
 C75  O1    C8   N2    125.00  3.000
 C75  O1    C8   C7    125.60  3.000
 C75  N2    C8   C7    109.40  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
 C75  CONST_01  C13   C14  C15  C16     0.00   0.0  0
 C75  CONST_02  C13   C18  C17  C16     0.00   0.0  0
 C75  CONST_03  C18   C17  C16  C15     0.00   0.0  0
 C75  CONST_04  C18   C13  C14  C15     0.00   0.0  0
 C75  CONST_05  C4    C13  C14  C15   180.00   0.0  0
 C75  CONST_06  C17   C16  C15  C14     0.00   0.0  0
 C75  CONST_07  C17   C18  C13  C14     0.00   0.0  0
 C75  CONST_08  O2    C4   C13  C14     0.00   0.0  0
 C75  CONST_09  C3    C4   C13  C14   180.00   0.0  0
 C75  CONST_10  C1    O2   C4   C13   180.00   0.0  0
 C75  CONST_11  C2    C3   C4   C13   180.00   0.0  0
 C75  CONST_12  O2    C4   C13  C18   180.00   0.0  0
 C75  CONST_13  C3    C4   C13  C18     0.00   0.0  0
 C75  CONST_14  C4    C13  C18  C17   180.00   0.0  0
 C75  CONST_15  C2    C1   O2   C4      0.00   0.0  0
 C75  CONST_16  C1    C2   C3   C4      0.00   0.0  0
 C75  CONST_17  C2    C3   C4   O2      0.00   0.0  0
 C75  CONST_18  C3    C2   C1   O2      0.00   0.0  0
 C75  CONST_19  C1    O2   C4   C3      0.00   0.0  0
 C75  CONST_20  C9    N2   C8   C7      0.00   0.0  0
 C75  CONST_21  C8    N2   C9   S1      0.00   0.0  0
 C75  CONST_22  C14   C15  C16  S2    180.00   0.0  0
 C75  CONST_23  C18   C17  C16  S2    180.00   0.0  0
 C75  CONST_24  C6    C1   O2   C4    180.00   0.0  0
 C75  CONST_25  C6    C1   C2   C3    180.00   0.0  0
 C75  CONST_26  O1    C8   N2   C9    180.00   0.0  0
 C75  CONST_27  C8    N2   C9   N3    180.00   0.0  0
 C75  CONST_28  H14   C14  C15  C16   180.00   0.0  0
 C75  CONST_29  H18   C18  C17  C16   180.00   0.0  0
 C75  CONST_30  H17   C17  C16  C15   180.00   0.0  0
 C75  CONST_31  H15   C15  C14  C13   180.00   0.0  0
 C75  CONST_32  H3    C3   C4   C13     0.00   0.0  0
 C75  CONST_33  H2    C2   C3   C4    180.00   0.0  0
 C75  CONST_34  H2N   N2   C8   C7    180.00   0.0  0
 C75  CONST_35  H3N   N3   C9   S1      0.00   0.0  0
 C75  Var_01    C7    C6   C1   O2      0.63  30.0  2
 C75  Var_02    S1    C7   C6   C1      0.05  30.0  2
 C75  Var_03    C15   C16  S2   O4    -37.77  30.0  2
 C75  Var_04    C16   S2   N6   C61    75.09  30.0  2
 C75  Var_05    H611  C61  N6   S2   -177.04  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
 C75  plan-1  C13  0.020
 C75  plan-1  C4   0.020
 C75  plan-1  O2   0.020
 C75  plan-1  C3   0.020
 C75  plan-1  C2   0.020
 C75  plan-1  C1   0.020
 C75  plan-1  C6   0.020
 C75  plan-1  H3   0.020
 C75  plan-1  H2   0.020
 C75  plan-2  C6   0.020
 C75  plan-2  C7   0.020
 C75  plan-2  S1   0.020
 C75  plan-2  C9   0.020
 C75  plan-2  N3   0.020
 C75  plan-2  N2   0.020
 C75  plan-2  C8   0.020
 C75  plan-2  O1   0.020
 C75  plan-2  H3N  0.020
 C75  plan-2  H2N  0.020
 C75  plan-3  S2   0.020
 C75  plan-3  C16  0.020
 C75  plan-3  C15  0.020
 C75  plan-3  C14  0.020
 C75  plan-3  C13  0.020
 C75  plan-3  C18  0.020
 C75  plan-3  C17  0.020
 C75  plan-3  C4   0.020
 C75  plan-3  H15  0.020
 C75  plan-3  H17  0.020
 C75  plan-3  H14  0.020
 C75  plan-3  H18  0.020

