# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 17:20:27 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(N\C=C\2C(=O)Nc3ccc4ncsc4c\23)cc1
#
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
 8E1  8E1  4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}benzene-1-sulfonamide  ligand  37  25  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8E1
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
 8E1  C1   C  CR16  0  -0.223   3.2207   0.9493  -0.0551
 8E1  N1   N  N     0  -0.370  -5.4410   2.6014  -0.0720
 8E1  O1   O  OS    0  -0.653   5.9561   1.9275  -0.3795
 8E1  S1   S  S     0   1.361   5.9201   0.5012  -0.0828
 8E1  C2   C  CR6   0  -0.236   4.2311  -0.0002  -0.0481
 8E1  O2   O  OS    0  -0.668   6.6825  -0.3987  -0.9367
 8E1  C3   C  CR16  0  -0.200   3.9236  -1.3566  -0.0258
 8E1  C4   C  CR16  0  -0.343   2.6046  -1.7549  -0.0088
 8E1  C5   C  CR6   0   0.434   1.5752  -0.8067  -0.0127
 8E1  C6   C  C1    0  -0.007  -0.8514  -0.5440  -0.0087
 8E1  C7   C  CR5   0  -0.189  -2.1056  -1.0688   0.0244
 8E1  C8   C  CR56  0   0.184  -3.3798  -0.3891   0.0156
 8E1  C9   C  CR56  0   0.349  -4.3728  -1.3742   0.0741
 8E1  C10  C  CR16  0  -0.297  -5.7331  -1.0837   0.0871
 8E1  C11  C  CR16  0  -0.331  -6.1302   0.2410   0.0396
 8E1  C12  C  CR56  0   0.338  -5.1686   1.2522  -0.0205
 8E1  C13  C  CR56  0  -0.433  -3.7970   0.9332  -0.0320
 8E1  C14  C  CR15  0  -0.216  -4.3628   3.2907  -0.1211
 8E1  C15  C  CR5   0   0.546  -2.3974  -2.5066   0.0879
 8E1  N3   N  NC2   0  -0.886   6.3917   0.1530   1.4623
 8E1  C    C  CR16  0  -0.316   1.8963   0.5507  -0.0348
 8E1  N    N  NH1   0  -0.729   0.2726  -1.2760   0.0072
 8E1  O    O  O     0  -0.484  -1.6004  -3.4378   0.1137
 8E1  N2   N  NR15  0  -0.769  -3.7595  -2.6154   0.1143
 8E1  S    S  S2    0   0.170  -2.8713   2.3893  -0.1112
 8E1  H1   H  HCR6  0   0.289   3.4486   2.0058  -0.0758
 8E1  H2   H  HCR6  0   0.291   4.7030  -2.1064  -0.0213
 8E1  H3   H  HCR6  0   0.287   2.3676  -2.8112   0.0061
 8E1  H4   H  H     0   0.281  -0.7237   0.5296  -0.0491
 8E1  H5   H  HCR6  0   0.276  -6.4673  -1.8767   0.1326
 8E1  H6   H  HCR6  0   0.270  -7.1805   0.5001   0.0477
 8E1  H7   H  HCR5  0   0.308  -4.3331   4.3708  -0.1667
 8E1  H8   H  HNC2  0   0.415   6.0177   0.8071   2.1427
 8E1  H9   H  HNC2  0   0.419   7.4040   0.1108   1.5395
 8E1  H10  H  HCR6  0   0.290   1.1351   1.3171  -0.0375
 8E1  H11  H  HNH1  0   0.430   0.1474  -2.2827   0.0403
 8E1  H12  H  HNR5  0   0.415  -4.2477  -3.4963   0.1665

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
 8E1  O1   S1   double    1.457  0.020  1.457
 8E1  S1   O2   double    1.456  0.020  1.456
 8E1  S1   N3   single    1.653  0.020  1.653
 8E1  S1   C2   single    1.762  0.020  1.762
 8E1  C3   C2   aromatic  1.391  0.020  1.391
 8E1  C3   C4   aromatic  1.378  0.020  1.378
 8E1  C2   C1   aromatic  1.386  0.020  1.386
 8E1  C4   C5   aromatic  1.400  0.020  1.400
 8E1  C14  S    aromatic  1.743  0.020  1.743
 8E1  C14  N1   aromatic  1.281  0.020  1.281
 8E1  S    C13  aromatic  1.727  0.020  1.727
 8E1  C1   C    aromatic  1.383  0.020  1.383
 8E1  C5   C    aromatic  1.395  0.020  1.395
 8E1  C5   N    single    1.385  0.020  1.385
 8E1  N1   C12  aromatic  1.377  0.020  1.377
 8E1  C6   N    single    1.341  0.020  1.341
 8E1  C6   C7   double    1.360  0.020  1.360
 8E1  C13  C12  aromatic  1.408  0.020  1.408
 8E1  C13  C8   aromatic  1.387  0.020  1.387
 8E1  C12  C11  aromatic  1.397  0.020  1.397
 8E1  C7   C8   single    1.444  0.020  1.444
 8E1  C7   C15  single    1.468  0.020  1.468
 8E1  C8   C9   aromatic  1.400  0.020  1.400
 8E1  C11  C10  aromatic  1.384  0.020  1.384
 8E1  C9   C10  aromatic  1.391  0.020  1.391
 8E1  C9   N2   single    1.385  0.020  1.385
 8E1  C15  O    double    1.226  0.020  1.226
 8E1  C15  N2   single    1.367  0.020  1.367
 8E1  C1   H1   single    0.930  0.020  1.080
 8E1  C3   H2   single    0.930  0.020  1.080
 8E1  C4   H3   single    0.930  0.020  1.080
 8E1  C6   H4   single    0.930  0.020  1.080
 8E1  C10  H5   single    0.930  0.020  1.080
 8E1  C11  H6   single    0.930  0.020  1.080
 8E1  C14  H7   single    0.930  0.020  1.080
 8E1  N3   H8   single    0.890  0.020  1.040
 8E1  N3   H9   single    0.890  0.020  1.040
 8E1  C    H10  single    0.930  0.020  1.080
 8E1  N    H11  single    0.860  0.020  1.020
 8E1  N2   H12  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
 8E1  H1   C1   C    118.93  3.000
 8E1  H1   C1   C2   121.05  3.000
 8E1  C    C1   C2   120.02  3.000
 8E1  C14  N1   C12  111.24  3.000
 8E1  N3   S1   O2   105.58  3.000
 8E1  N3   S1   C2   101.26  3.000
 8E1  O2   S1   C2   109.73  3.000
 8E1  C2   S1   O1   107.83  3.000
 8E1  N3   S1   O1   112.92  3.000
 8E1  O2   S1   O1   118.20  3.000
 8E1  C3   C2   S1   119.32  3.000
 8E1  C3   C2   C1   120.45  3.000
 8E1  S1   C2   C1   120.23  3.000
 8E1  H2   C3   C4   119.30  3.000
 8E1  H2   C3   C2   121.12  3.000
 8E1  C4   C3   C2   119.58  3.000
 8E1  H3   C4   C5   120.00  3.000
 8E1  H3   C4   C3   119.45  3.000
 8E1  C5   C4   C3   120.55  3.000
 8E1  N    C5   C    123.13  3.000
 8E1  N    C5   C4   117.53  3.000
 8E1  C    C5   C4   119.34  3.000
 8E1  H4   C6   N    116.30  3.000
 8E1  H4   C6   C7   119.52  3.000
 8E1  N    C6   C7   124.18  3.000
 8E1  C15  C7   C8   106.60  3.000
 8E1  C15  C7   C6   124.21  3.000
 8E1  C8   C7   C6   129.19  3.000
 8E1  C13  C8   C9   117.31  3.000
 8E1  C9   C8   C7   107.12  3.000
 8E1  C13  C8   C7   135.57  3.000
 8E1  N2   C9   C10  128.31  3.000
 8E1  N2   C9   C8   108.53  3.000
 8E1  C10  C9   C8   123.17  3.000
 8E1  H5   C10  C11  120.56  3.000
 8E1  H5   C10  C9   120.74  3.000
 8E1  C11  C10  C9   118.70  3.000
 8E1  H6   C11  C12  119.69  3.000
 8E1  H6   C11  C10  120.51  3.000
 8E1  C12  C11  C10  119.80  3.000
 8E1  C13  C12  C11  120.46  3.000
 8E1  C11  C12  N1   125.07  3.000
 8E1  C13  C12  N1   114.47  3.000
 8E1  S    C13  C12  109.36  3.000
 8E1  C12  C13  C8   120.56  3.000
 8E1  S    C13  C8   130.08  3.000
 8E1  H7   C14  S    119.55  3.000
 8E1  H7   C14  N1   124.22  3.000
 8E1  S    C14  N1   116.23  3.000
 8E1  N2   C15  O    125.95  3.000
 8E1  N2   C15  C7   106.07  3.000
 8E1  O    C15  C7   127.98  3.000
 8E1  H9   N3   H8   110.05  3.000
 8E1  H9   N3   S1   111.35  3.000
 8E1  H8   N3   S1   112.69  3.000
 8E1  H10  C    C5   121.88  3.000
 8E1  H10  C    C1   118.05  3.000
 8E1  C5   C    C1   120.07  3.000
 8E1  H11  N    C6   116.00  3.000
 8E1  H11  N    C5   116.91  3.000
 8E1  C6   N    C5   127.09  3.000
 8E1  H12  N2   C15  123.58  3.000
 8E1  H12  N2   C9   124.75  3.000
 8E1  C15  N2   C9   111.68  3.000
 8E1  C14  S    C13   88.72  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
 8E1  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 8E1  CONST_02  C4   C5   C    C1     0.00   0.0  0
 8E1  CONST_03  C13  S    C14  N1     0.00   0.0  0
 8E1  CONST_04  S    C13  C12  N1     0.00   0.0  0
 8E1  CONST_05  C8   C13  C12  N1   180.00   0.0  0
 8E1  CONST_06  C10  C11  C12  N1   180.00   0.0  0
 8E1  CONST_07  C5   C4   C3   C2     0.00   0.0  0
 8E1  CONST_08  C5   C    C1   C2     0.00   0.0  0
 8E1  CONST_09  C    C1   C2   C3     0.00   0.0  0
 8E1  CONST_10  C    C5   C4   C3     0.00   0.0  0
 8E1  CONST_11  C14  S    C13  C8   180.00   0.0  0
 8E1  CONST_12  C11  C12  C13  C8     0.00   0.0  0
 8E1  CONST_13  C11  C10  C9   C8     0.00   0.0  0
 8E1  CONST_14  S    C13  C8   C9   180.00   0.0  0
 8E1  CONST_15  C12  C13  C8   C9     0.00   0.0  0
 8E1  CONST_16  C12  C11  C10  C9     0.00   0.0  0
 8E1  CONST_17  C13  C12  C11  C10    0.00   0.0  0
 8E1  CONST_18  C13  C8   C9   C10    0.00   0.0  0
 8E1  CONST_19  C14  N1   C12  C11  180.00   0.0  0
 8E1  CONST_20  S    C13  C12  C11  180.00   0.0  0
 8E1  CONST_21  S    C14  N1   C12    0.00   0.0  0
 8E1  CONST_22  C14  S    C13  C12    0.00   0.0  0
 8E1  CONST_23  C14  N1   C12  C13    0.00   0.0  0
 8E1  CONST_24  C9   N2   C15  C7     0.00   0.0  0
 8E1  CONST_25  N    C5   C    C1   180.00   0.0  0
 8E1  CONST_26  C4   C3   C2   S1   180.00   0.0  0
 8E1  CONST_27  C    C1   C2   S1   180.00   0.0  0
 8E1  CONST_28  N    C5   C4   C3   180.00   0.0  0
 8E1  CONST_29  O    C15  N2   C9   180.00   0.0  0
 8E1  CONST_30  H2   C3   C2   C1   180.00   0.0  0
 8E1  CONST_31  H6   C11  C12  N1     0.00   0.0  0
 8E1  CONST_32  H3   C4   C3   C2   180.00   0.0  0
 8E1  CONST_33  H10  C    C1   C2   180.00   0.0  0
 8E1  CONST_34  H1   C1   C2   C3   180.00   0.0  0
 8E1  CONST_35  H5   C10  C9   C8   180.00   0.0  0
 8E1  CONST_36  H7   C14  N1   C12  180.00   0.0  0
 8E1  CONST_37  H12  N2   C15  C7   180.00   0.0  0
 8E1  CONST_38  C6   N    C5   C4   180.00   0.0  0
 8E1  CONST_39  C7   C6   N    C5   180.00   0.0  0
 8E1  CONST_40  C    C5   N    C6     0.00   0.0  0
 8E1  CONST_41  H11  N    C5   C4     0.00   0.0  0
 8E1  CONST_42  H4   C6   N    C5     0.00   0.0  0
 8E1  Var_01    O1   S1   C2   C1   -10.99  30.0  2
 8E1  Var_02    N    C6   C7   C8   179.81  30.0  2
 8E1  Var_03    H8   N3   S1   C2   -73.41  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
 8E1  plan-1  C1   0.020
 8E1  plan-1  S1   0.020
 8E1  plan-1  C2   0.020
 8E1  plan-1  C3   0.020
 8E1  plan-1  C4   0.020
 8E1  plan-1  C5   0.020
 8E1  plan-1  C    0.020
 8E1  plan-1  N    0.020
 8E1  plan-1  H1   0.020
 8E1  plan-1  H2   0.020
 8E1  plan-1  H3   0.020
 8E1  plan-1  H10  0.020
 8E1  plan-2  N1   0.020
 8E1  plan-2  C6   0.020
 8E1  plan-2  C7   0.020
 8E1  plan-2  C8   0.020
 8E1  plan-2  C9   0.020
 8E1  plan-2  C10  0.020
 8E1  plan-2  C11  0.020
 8E1  plan-2  C12  0.020
 8E1  plan-2  C13  0.020
 8E1  plan-2  C14  0.020
 8E1  plan-2  C15  0.020
 8E1  plan-2  O    0.020
 8E1  plan-2  N2   0.020
 8E1  plan-2  S    0.020
 8E1  plan-2  H5   0.020
 8E1  plan-2  H6   0.020
 8E1  plan-2  H7   0.020
 8E1  plan-2  H12  0.020
 8E1  plan-3  C5   0.020
 8E1  plan-3  C6   0.020
 8E1  plan-3  N    0.020
 8E1  plan-3  H11  0.020

