# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 20:14:23 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 4-(5-{(1Z)-1-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl}furan-2-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(/c1oc(cc1)c2ccc(cc2)[S](N)(=O)=O)=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
 C96  C96  4-(5-{(1Z)-1-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl}furan-2-yl)benzenesulfonamide  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_C96
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
 C96  O4    O  OS    0  -0.656   6.2786   0.3800   1.1117
 C96  S2    S  S     0   1.366   5.3387   1.1396   0.3051
 C96  O3    O  OS    0  -0.655   5.0734   2.5353   0.6082
 C96  N6    N  NC2   0  -0.878   5.9093   1.0984  -1.2333
 C96  C16   C  CR6   0  -0.223   3.7920   0.2731   0.3281
 C96  C15   C  CR16  0  -0.215   2.6089   0.9683   0.1242
 C96  C14   C  CR16  0  -0.279   1.4065   0.2835   0.1235
 C96  C13   C  CR6   0   0.016   1.3764  -1.0988   0.3280
 C96  C18   C  CR16  0  -0.309   2.5812  -1.7796   0.5314
 C96  C17   C  CR16  0  -0.209   3.7839  -1.1019   0.5348
 C96  C4    C  CR5   0   0.432   0.1287  -1.8339   0.3409
 C96  O2    O  O     0  -0.465  -1.0063  -1.1504   0.1024
 C96  C3    C  CR15  0  -0.367  -0.1751  -3.1484   0.5587
 C96  C2    C  CR15  0  -0.325  -1.5765  -3.2618   0.4412
 C96  C1    C  CR5   0   0.373  -2.0500  -2.0071   0.1582
 C96  C6    C  C     0   0.019  -3.3843  -1.5079  -0.0478
 C96  C7    C  CR5   0  -0.330  -3.6357  -0.2040  -0.3238
 C96  S1    S  S2    0   0.135  -2.4132   1.0474  -0.5607
 C96  C9    C  CR5   0   0.319  -3.6261   2.2686  -0.9341
 C96  N3    N  N     0  -0.621  -3.2856   3.4460  -1.2267
 C96  N2    N  NR15  0  -0.682  -4.8764   1.7091  -0.8358
 C96  C8    C  CR5   0   0.619  -4.9869   0.3895  -0.4849
 C96  C20   C  CH3   0  -0.742  -4.4574  -2.5515   0.0952
 C96  O1    O  O     0  -0.426  -6.0560  -0.1594  -0.3306
 C96  H6N1  H  HNC2  0   0.418   6.1315   0.1677  -1.5682
 C96  H6N2  H  HNC2  0   0.419   5.3388   1.6064  -1.8999
 C96  H17   H  HCR6  0   0.290   4.7019  -1.6485   0.7025
 C96  H15   H  HCR6  0   0.289   2.6094   2.0390  -0.0271
 C96  H18   H  HCR6  0   0.268   2.5856  -2.8495   0.6906
 C96  H14   H  HCR6  0   0.272   0.4941   0.8425  -0.0308
 C96  H3    H  HCR5  0   0.278   0.5168  -3.9447   0.7790
 C96  H2    H  HCR5  0   0.284  -2.1577  -4.1612   0.5595
 C96  H201  H  HCH3  0   0.266  -4.7310  -2.6734   1.1448
 C96  H202  H  HCH3  0   0.277  -5.3544  -2.3046  -0.4574
 C96  H203  H  HCH3  0   0.254  -4.0973  -3.5137  -0.2622
 C96  H3N1  H  HNR5  0   0.431  -5.7078   2.2654  -0.9874
 C96  H3N2  H  H     0   0.355  -4.0842   4.0433  -1.4163

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
 C96  S2   O4    double    1.453  0.020  1.453
 C96  S2   N6    single    1.641  0.020  1.641
 C96  S2   C16   single    1.773  0.020  1.773
 C96  O3   S2    double    1.453  0.020  1.453
 C96  N6   H6N1  single    0.890  0.020  1.040
 C96  N6   H6N2  single    0.890  0.020  1.040
 C96  C16  C17   aromatic  1.391  0.020  1.391
 C96  C16  C15   aromatic  1.387  0.020  1.387
 C96  C15  H15   single    0.930  0.020  1.080
 C96  C14  C15   aromatic  1.384  0.020  1.384
 C96  C14  H14   single    0.930  0.020  1.080
 C96  C13  C14   aromatic  1.398  0.020  1.398
 C96  C13  C4    single    1.448  0.020  1.448
 C96  C18  C13   aromatic  1.399  0.020  1.399
 C96  C18  H18   single    0.930  0.020  1.080
 C96  C17  C18   aromatic  1.381  0.020  1.381
 C96  C17  H17   single    0.930  0.020  1.080
 C96  C4   O2    aromatic  1.346  0.020  1.346
 C96  C4   C3    aromatic  1.367  0.020  1.367
 C96  O2   C1    aromatic  1.351  0.020  1.351
 C96  C3   C2    aromatic  1.411  0.020  1.411
 C96  C3   H3    single    0.930  0.020  1.080
 C96  C2   C1    aromatic  1.371  0.020  1.371
 C96  C2   H2    single    0.930  0.020  1.080
 C96  C1   C6    single    1.439  0.020  1.439
 C96  C6   C7    double    1.356  0.020  1.356
 C96  C6   C20   single    1.504  0.020  1.504
 C96  C7   S1    single    1.765  0.020  1.765
 C96  C7   C8    single    1.485  0.020  1.485
 C96  S1   C9    single    1.761  0.020  1.761
 C96  C9   N3    double    1.260  0.020  1.260
 C96  C9   N2    single    1.373  0.020  1.373
 C96  N3   H3N2  single    0.890  0.020  1.040
 C96  N2   C8    single    1.370  0.020  1.370
 C96  N2   H3N1  single    0.860  0.020  1.020
 C96  C8   O1    double    1.212  0.020  1.212
 C96  C20  H201  single    0.970  0.020  1.090
 C96  C20  H202  single    0.970  0.020  1.090
 C96  C20  H203  single    0.970  0.020  1.090

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
 C96  C16   S2   N6    107.65  3.000
 C96  C16   S2   O3    107.91  3.000
 C96  N6    S2   O3    106.45  3.000
 C96  O3    S2   O4    120.31  3.000
 C96  C16   S2   O4    107.55  3.000
 C96  N6    S2   O4    106.40  3.000
 C96  H6N2  N6   H6N1  111.47  3.000
 C96  H6N2  N6   S2    114.08  3.000
 C96  H6N1  N6   S2    114.14  3.000
 C96  C17   C16  C15   120.83  3.000
 C96  C15   C16  S2    119.81  3.000
 C96  C17   C16  S2    119.36  3.000
 C96  H15   C15  C14   119.37  3.000
 C96  C14   C15  C16   119.54  3.000
 C96  H15   C15  C16   121.09  3.000
 C96  H14   C14  C13   120.94  3.000
 C96  C13   C14  C15   120.54  3.000
 C96  H14   C14  C15   118.52  3.000
 C96  C4    C13  C18   119.59  3.000
 C96  C18   C13  C14   118.96  3.000
 C96  C4    C13  C14   121.45  3.000
 C96  H18   C18  C17   118.79  3.000
 C96  C17   C18  C13   120.79  3.000
 C96  H18   C18  C13   120.42  3.000
 C96  H17   C17  C18   119.46  3.000
 C96  H17   C17  C16   121.19  3.000
 C96  C18   C17  C16   119.35  3.000
 C96  C3    C4   O2    109.22  3.000
 C96  C3    C4   C13   132.93  3.000
 C96  O2    C4   C13   117.85  3.000
 C96  C1    O2   C4    108.78  3.000
 C96  H3    C3   C2    126.54  3.000
 C96  H3    C3   C4    126.92  3.000
 C96  C2    C3   C4    106.55  3.000
 C96  H2    C2   C1    126.90  3.000
 C96  H2    C2   C3    126.43  3.000
 C96  C1    C2   C3    106.67  3.000
 C96  C6    C1   C2    131.86  3.000
 C96  C6    C1   O2    119.35  3.000
 C96  C2    C1   O2    108.78  3.000
 C96  C20   C6   C7    123.66  3.000
 C96  C20   C6   C1    114.03  3.000
 C96  C7    C6   C1    122.30  3.000
 C96  C8    C7   S1    109.41  3.000
 C96  C8    C7   C6    125.11  3.000
 C96  S1    C7   C6    125.48  3.000
 C96  C9    S1   C7     92.47  3.000
 C96  N2    C9   N3    130.04  3.000
 C96  N2    C9   S1    109.23  3.000
 C96  N3    C9   S1    120.73  3.000
 C96  H3N2  N3   C9    112.37  3.000
 C96  H3N1  N2   C8    120.11  3.000
 C96  H3N1  N2   C9    120.89  3.000
 C96  C8    N2   C9    118.96  3.000
 C96  O1    C8   N2    122.70  3.000
 C96  O1    C8   C7    127.46  3.000
 C96  N2    C8   C7    109.85  3.000
 C96  H203  C20  H202  107.97  3.000
 C96  H203  C20  H201  107.47  3.000
 C96  H202  C20  H201  107.99  3.000
 C96  H203  C20  C6    110.27  3.000
 C96  H202  C20  C6    112.62  3.000
 C96  H201  C20  C6    110.36  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
 C96  CONST_01  C13   C18  C17  C16    0.00   0.0  0
 C96  CONST_02  C13   C14  C15  C16    0.00   0.0  0
 C96  CONST_03  C18   C17  C16  C15    0.00   0.0  0
 C96  CONST_04  C4    C13  C14  C15  180.00   0.0  0
 C96  CONST_05  C18   C13  C14  C15    0.00   0.0  0
 C96  CONST_06  C17   C16  C15  C14    0.00   0.0  0
 C96  CONST_07  O2    C4   C13  C14    0.00   0.0  0
 C96  CONST_08  C3    C4   C13  C14  180.00   0.0  0
 C96  CONST_09  C17   C18  C13  C14    0.00   0.0  0
 C96  CONST_10  C1    O2   C4   C13  180.00   0.0  0
 C96  CONST_11  C2    C3   C4   C13  180.00   0.0  0
 C96  CONST_12  O2    C4   C13  C18  180.00   0.0  0
 C96  CONST_13  C3    C4   C13  C18    0.00   0.0  0
 C96  CONST_14  C4    C13  C18  C17  180.00   0.0  0
 C96  CONST_15  C2    C1   O2   C4     0.00   0.0  0
 C96  CONST_16  C1    C2   C3   C4     0.00   0.0  0
 C96  CONST_17  C2    C3   C4   O2     0.00   0.0  0
 C96  CONST_18  C3    C2   C1   O2     0.00   0.0  0
 C96  CONST_19  C1    O2   C4   C3     0.00   0.0  0
 C96  CONST_20  C9    N2   C8   C7     0.00   0.0  0
 C96  CONST_21  C8    N2   C9   S1     0.00   0.0  0
 C96  CONST_22  C18   C17  C16  S2   180.00   0.0  0
 C96  CONST_23  C14   C15  C16  S2   180.00   0.0  0
 C96  CONST_24  C6    C1   O2   C4   180.00   0.0  0
 C96  CONST_25  C6    C1   C2   C3   180.00   0.0  0
 C96  CONST_26  O1    C8   N2   C9   180.00   0.0  0
 C96  CONST_27  C8    N2   C9   N3   180.00   0.0  0
 C96  CONST_28  H18   C18  C17  C16  180.00   0.0  0
 C96  CONST_29  H14   C14  C15  C16  180.00   0.0  0
 C96  CONST_30  H17   C17  C16  C15  180.00   0.0  0
 C96  CONST_31  H15   C15  C14  C13  180.00   0.0  0
 C96  CONST_32  H3    C3   C4   C13    0.00   0.0  0
 C96  CONST_33  H2    C2   C3   C4   180.00   0.0  0
 C96  CONST_34  H3N1  N2   C8   C7   180.00   0.0  0
 C96  CONST_35  H3N2  N3   C9   S1   180.00   0.0  0
 C96  Var_01    C7    C6   C1   O2     1.31  30.0  2
 C96  Var_02    S1    C7   C6   C1     3.54  30.0  2
 C96  Var_03    C17   C16  S2   O4   -26.51  30.0  2
 C96  Var_04    H6N1  N6   S2   C16  -64.30  30.0  3
 C96  Var_05    H201  C20  C6   C1    84.26  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
 C96  plan-1  C13   0.020
 C96  plan-1  C4    0.020
 C96  plan-1  O2    0.020
 C96  plan-1  C3    0.020
 C96  plan-1  C2    0.020
 C96  plan-1  C1    0.020
 C96  plan-1  C6    0.020
 C96  plan-1  H3    0.020
 C96  plan-1  H2    0.020
 C96  plan-2  C6    0.020
 C96  plan-2  C7    0.020
 C96  plan-2  S1    0.020
 C96  plan-2  C9    0.020
 C96  plan-2  N3    0.020
 C96  plan-2  N2    0.020
 C96  plan-2  C8    0.020
 C96  plan-2  O1    0.020
 C96  plan-2  H3N1  0.020
 C96  plan-2  H3N2  0.020
 C96  plan-3  S2    0.020
 C96  plan-3  C16   0.020
 C96  plan-3  C15   0.020
 C96  plan-3  C14   0.020
 C96  plan-3  C13   0.020
 C96  plan-3  C18   0.020
 C96  plan-3  C17   0.020
 C96  plan-3  C4    0.020
 C96  plan-3  H17   0.020
 C96  plan-3  H15   0.020
 C96  plan-3  H18   0.020
 C96  plan-3  H14   0.020

