# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 11:00:10 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 4-{5-[(Z)-(2,4-dioxo-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(=O)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
 C62  C62  4-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzenesulfonamide  ligand  33  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_C62
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
 C62  O4    O  OS    0  -0.664   5.0645  -2.1304   0.8202
 C62  S2    S  S     0   1.364   5.2163  -0.8887   0.0762
 C62  O3    O  OS    0  -0.649   6.2293   0.0641   0.5081
 C62  N6    N  NC2   0  -0.887   5.3808  -1.3269  -1.5061
 C62  C16   C  CR6   0  -0.218   3.6636  -0.0405   0.0407
 C62  C15   C  CR16  0  -0.202   2.4930  -0.7845  -0.0290
 C62  C14   C  CR16  0  -0.277   1.2737  -0.1352  -0.0398
 C62  C13   C  CR6   0   0.017   1.2142   1.2616   0.0166
 C62  C18   C  CR16  0  -0.307   2.4040   1.9897   0.0855
 C62  C17   C  CR16  0  -0.211   3.6272   1.3450   0.1011
 C62  C4    C  CR5   0   0.433  -0.0550   1.9594   0.0085
 C62  O2    O  O     0  -0.457  -1.1769   1.2171  -0.0003
 C62  C3    C  CR15  0  -0.368  -0.3857   3.2877   0.0069
 C62  C2    C  CR15  0  -0.301  -1.7940   3.3495  -0.0028
 C62  C1    C  CR5   0   0.396  -2.2380   2.0542  -0.0061
 C62  C6    C  C1    0  -0.340  -3.5479   1.5067  -0.0097
 C62  C7    C  CR5   0  -0.285  -3.8749   0.2027  -0.0054
 C62  S1    S  S2    0   0.122  -2.7833  -1.1677   0.0038
 C62  C9    C  CR5   0   0.420  -4.1444  -2.3090   0.0065
 C62  N2    N  NR15  0  -0.684  -5.3249  -1.6186  -0.0004
 C62  C8    C  CR5   0   0.633  -5.2821  -0.2438  -0.0063
 C62  O1    O  O     0  -0.411  -6.2568   0.4699  -0.0116
 C62  O5    O  O     0  -0.396  -4.0147  -3.5017   0.0136
 C62  H6N1  H  HNC2  0   0.418   5.6731  -0.5584  -2.1012
 C62  H6N2  H  HNC2  0   0.421   6.0113  -2.1162  -1.6123
 C62  H17   H  HCR6  0   0.289   4.5356   1.9275   0.1645
 C62  H15   H  HCR6  0   0.290   2.5200  -1.8648  -0.0721
 C62  H18   H  HCR6  0   0.269   2.3841   3.0701   0.1343
 C62  H14   H  HCR6  0   0.269   0.3721  -0.7295  -0.0931
 C62  H3    H  HCR5  0   0.281   0.2974   4.1210   0.0099
 C62  H2    H  HCR5  0   0.286  -2.4142   4.2311  -0.0068
 C62  H6C1  H  H     0   0.308  -4.3554   2.2293  -0.0140
 C62  HA    H  HNR5  0   0.441  -6.2062  -2.1184  -0.0005

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
 C62  S2   O4    double    1.455  0.020  1.455
 C62  O3   S2    double    1.456  0.020  1.456
 C62  S2   N6    single    1.650  0.020  1.650
 C62  S2   C16   single    1.770  0.020  1.770
 C62  C16  C15   aromatic  1.389  0.020  1.389
 C62  C14  C15   aromatic  1.382  0.020  1.382
 C62  C13  C14   aromatic  1.399  0.020  1.399
 C62  C18  C13   aromatic  1.397  0.020  1.397
 C62  C17  C18   aromatic  1.383  0.020  1.383
 C62  C16  C17   aromatic  1.387  0.020  1.387
 C62  C13  C4    single    1.448  0.020  1.448
 C62  C4   O2    aromatic  1.345  0.020  1.345
 C62  C4   C3    aromatic  1.369  0.020  1.369
 C62  C3   C2    aromatic  1.410  0.020  1.410
 C62  O2   C1    aromatic  1.351  0.020  1.351
 C62  C2   C1    aromatic  1.369  0.020  1.369
 C62  C1   C6    single    1.420  0.020  1.420
 C62  C6   C7    double    1.344  0.020  1.344
 C62  C7   S1    single    1.752  0.020  1.752
 C62  S1   C9    single    1.776  0.020  1.776
 C62  C9   N2    single    1.368  0.020  1.368
 C62  C7   C8    single    1.476  0.020  1.476
 C62  N2   C8    single    1.376  0.020  1.376
 C62  C8   O1    double    1.208  0.020  1.208
 C62  C9   O5    double    1.200  0.020  1.200
 C62  N6   H6N1  single    0.890  0.020  1.040
 C62  N6   H6N2  single    0.890  0.020  1.040
 C62  C17  H17   single    0.930  0.020  1.080
 C62  C15  H15   single    0.930  0.020  1.080
 C62  C18  H18   single    0.930  0.020  1.080
 C62  C14  H14   single    0.930  0.020  1.080
 C62  C3   H3    single    0.930  0.020  1.080
 C62  C2   H2    single    0.930  0.020  1.080
 C62  C6   H6C1  single    0.930  0.020  1.080
 C62  N2   HA    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
 C62  C16   S2   N6    101.27  3.000
 C62  C16   S2   O3    107.62  3.000
 C62  N6    S2   O3    112.88  3.000
 C62  C16   S2   O4    109.13  3.000
 C62  N6    S2   O4    105.91  3.000
 C62  O3    S2   O4    118.63  3.000
 C62  H6N2  N6   H6N1  110.39  3.000
 C62  H6N2  N6   S2    111.62  3.000
 C62  H6N1  N6   S2    112.95  3.000
 C62  C17   C16  C15   121.01  3.000
 C62  C17   C16  S2    120.05  3.000
 C62  C15   C16  S2    118.93  3.000
 C62  H15   C15  C14   119.42  3.000
 C62  H15   C15  C16   121.07  3.000
 C62  C14   C15  C16   119.51  3.000
 C62  H14   C14  C13   121.02  3.000
 C62  H14   C14  C15   118.56  3.000
 C62  C13   C14  C15   120.42  3.000
 C62  C4    C13  C18   119.71  3.000
 C62  C4    C13  C14   121.20  3.000
 C62  C18   C13  C14   119.09  3.000
 C62  H18   C18  C17   118.78  3.000
 C62  H18   C18  C13   120.48  3.000
 C62  C17   C18  C13   120.74  3.000
 C62  H17   C17  C18   119.53  3.000
 C62  H17   C17  C16   121.24  3.000
 C62  C18   C17  C16   119.23  3.000
 C62  C3    C4   O2    109.51  3.000
 C62  C3    C4   C13   132.78  3.000
 C62  O2    C4   C13   117.71  3.000
 C62  C1    O2   C4    108.24  3.000
 C62  H3    C3   C2    126.83  3.000
 C62  H3    C3   C4    126.68  3.000
 C62  C2    C3   C4    106.49  3.000
 C62  H2    C2   C1    125.95  3.000
 C62  H2    C2   C3    127.64  3.000
 C62  C1    C2   C3    106.41  3.000
 C62  C6    C1   C2    131.60  3.000
 C62  C6    C1   O2    119.05  3.000
 C62  C2    C1   O2    109.35  3.000
 C62  H6C1  C6   C7    117.75  3.000
 C62  H6C1  C6   C1    115.50  3.000
 C62  C7    C6   C1    126.75  3.000
 C62  C8    C7   S1    110.94  3.000
 C62  C8    C7   C6    121.68  3.000
 C62  S1    C7   C6    127.39  3.000
 C62  C9    S1   C7     91.44  3.000
 C62  O5    C9   N2    126.53  3.000
 C62  O5    C9   S1    123.77  3.000
 C62  N2    C9   S1    109.70  3.000
 C62  HA    N2   C8    121.34  3.000
 C62  HA    N2   C9    120.12  3.000
 C62  C8    N2   C9    118.54  3.000
 C62  O1    C8   N2    124.43  3.000
 C62  O1    C8   C7    126.19  3.000
 C62  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
 C62  CONST_01  C13   C14  C15  C16    0.00   0.0  0
 C62  CONST_02  C13   C18  C17  C16    0.00   0.0  0
 C62  CONST_03  C18   C17  C16  C15    0.00   0.0  0
 C62  CONST_04  C18   C13  C14  C15    0.00   0.0  0
 C62  CONST_05  C4    C13  C14  C15  180.00   0.0  0
 C62  CONST_06  C17   C16  C15  C14    0.00   0.0  0
 C62  CONST_07  C17   C18  C13  C14    0.00   0.0  0
 C62  CONST_08  O2    C4   C13  C14    0.00   0.0  0
 C62  CONST_09  C3    C4   C13  C14  180.00   0.0  0
 C62  CONST_10  C1    O2   C4   C13  180.00   0.0  0
 C62  CONST_11  C2    C3   C4   C13  180.00   0.0  0
 C62  CONST_12  O2    C4   C13  C18  180.00   0.0  0
 C62  CONST_13  C3    C4   C13  C18    0.00   0.0  0
 C62  CONST_14  C4    C13  C18  C17  180.00   0.0  0
 C62  CONST_15  C2    C1   O2   C4     0.00   0.0  0
 C62  CONST_16  C1    C2   C3   C4     0.00   0.0  0
 C62  CONST_17  C2    C3   C4   O2     0.00   0.0  0
 C62  CONST_18  C3    C2   C1   O2     0.00   0.0  0
 C62  CONST_19  C1    O2   C4   C3     0.00   0.0  0
 C62  CONST_20  C9    N2   C8   C7     0.00   0.0  0
 C62  CONST_21  C14   C15  C16  S2   180.00   0.0  0
 C62  CONST_22  C18   C17  C16  S2   180.00   0.0  0
 C62  CONST_23  C6    C1   O2   C4   180.00   0.0  0
 C62  CONST_24  C6    C1   C2   C3   180.00   0.0  0
 C62  CONST_25  O1    C8   N2   C9   180.00   0.0  0
 C62  CONST_26  H14   C14  C15  C16  180.00   0.0  0
 C62  CONST_27  H18   C18  C17  C16  180.00   0.0  0
 C62  CONST_28  H17   C17  C16  C15  180.00   0.0  0
 C62  CONST_29  H15   C15  C14  C13  180.00   0.0  0
 C62  CONST_30  H3    C3   C4   C13    0.00   0.0  0
 C62  CONST_31  H2    C2   C3   C4   180.00   0.0  0
 C62  CONST_32  HA    N2   C8   C7   180.00   0.0  0
 C62  Var_01    C7    C6   C1   O2     0.13  30.0  2
 C62  Var_02    S1    C7   C6   C1    -0.07  30.0  2
 C62  Var_03    C15   C16  S2   O4   -34.94  30.0  2
 C62  Var_04    H6N1  N6   S2   C16   77.32  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
 C62  plan-1  C13  0.020
 C62  plan-1  C4   0.020
 C62  plan-1  O2   0.020
 C62  plan-1  C3   0.020
 C62  plan-1  C2   0.020
 C62  plan-1  C1   0.020
 C62  plan-1  C6   0.020
 C62  plan-1  H3   0.020
 C62  plan-1  H2   0.020
 C62  plan-2  C6   0.020
 C62  plan-2  C7   0.020
 C62  plan-2  S1   0.020
 C62  plan-2  C9   0.020
 C62  plan-2  N2   0.020
 C62  plan-2  C8   0.020
 C62  plan-2  O1   0.020
 C62  plan-2  O5   0.020
 C62  plan-2  HA   0.020
 C62  plan-3  S2   0.020
 C62  plan-3  C16  0.020
 C62  plan-3  C15  0.020
 C62  plan-3  C14  0.020
 C62  plan-3  C13  0.020
 C62  plan-3  C18  0.020
 C62  plan-3  C17  0.020
 C62  plan-3  C4   0.020
 C62  plan-3  H17  0.020
 C62  plan-3  H15  0.020
 C62  plan-3  H18  0.020
 C62  plan-3  H14  0.020

