# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 17:52:41 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[S](=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccc4ncsc4c23)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
 46K  46K  N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide  ligand  42  28  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_46K
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
 46K  C1   C  CH3   0  -0.780  -6.2897  -0.2226   3.0206
 46K  N1   N  NC1   0  -0.790  -5.7472  -0.7637   0.7362
 46K  O1   O  O     0  -0.431  -5.5626   1.3900   1.3885
 46K  S1   S  S     0   1.400  -5.2491  -0.5341  -0.8479
 46K  C2   C  C     0   0.551  -5.8357   0.2457   1.6692
 46K  N2   N  NH1   0  -0.729   0.3604   1.2770  -0.3956
 46K  O2   O  OS    0  -0.626  -6.0393   0.5213  -1.4451
 46K  S2   S  S2    0   0.170   3.4625  -2.3751   0.2173
 46K  C3   C  CR6   0  -0.238  -3.5821   0.0027  -0.7135
 46K  N3   N  NR15  0  -0.769   4.3765   2.6228  -0.0495
 46K  O3   O  OS    0  -0.646  -5.2770  -1.8719  -1.4105
 46K  C4   C  CR16  0  -0.194  -3.2669   1.3511  -0.8190
 46K  N4   N  N     0  -0.370   6.0160  -2.5801   0.5133
 46K  O4   O  O     0  -0.483   2.2360   3.4396  -0.3438
 46K  C5   C  CR16  0  -0.348  -1.9497   1.7479  -0.7131
 46K  C6   C  CR6   0   0.439  -0.9374   0.8089  -0.4973
 46K  C7   C  C1    0  -0.007   1.4734   0.5480  -0.2192
 46K  C8   C  CR5   0  -0.188   2.7227   1.0750  -0.1198
 46K  C9   C  CR5   0   0.547   3.0218   2.5114  -0.1905
 46K  C10  C  CR56  0   0.350   4.9783   1.3854   0.1074
 46K  C11  C  CR16  0  -0.297   6.3290   1.0993   0.2772
 46K  C12  C  CR16  0  -0.331   6.7158  -0.2221   0.4160
 46K  C13  C  CR56  0   0.338   5.7536  -1.2341   0.3845
 46K  C14  C  CR15  0  -0.216   4.9399  -3.2709   0.4465
 46K  C15  C  CR56  0  -0.433   4.3920  -0.9193   0.2114
 46K  C16  C  CR56  0   0.184   3.9854   0.3995   0.0691
 46K  C17  C  CR16  0  -0.318  -1.2689  -0.5451  -0.3952
 46K  C18  C  CR16  0  -0.209  -2.5855  -0.9437  -0.5060
 46K  HN3  H  HNR5  0   0.415   4.8671   3.5040  -0.0528
 46K  H1   H  HCH3  0   0.276  -6.2985   0.6077   3.7208
 46K  H1A  H  HCH3  0   0.282  -7.2929  -0.6459   2.9564
 46K  H1B  H  HCH3  0   0.279  -5.6298  -1.0033   3.4000
 46K  HN1  H  HNC1  0   0.446  -5.9136  -1.7260   1.0052
 46K  H4   H  HCR6  0   0.289  -4.0327   2.0943  -0.9868
 46K  H5   H  HCR6  0   0.288  -1.7038   2.7986  -0.8006
 46K  H7   H  H     0   0.281   1.3405  -0.5240  -0.1576
 46K  H11  H  HCR6  0   0.276   7.0635   1.8928   0.3003
 46K  H12  H  HCR6  0   0.270   7.7583  -0.4785   0.5490
 46K  H14  H  HCR5  0   0.308   4.9036  -4.3492   0.5226
 46K  H17  H  HCR6  0   0.291  -0.5186  -1.3055  -0.2344
 46K  H18  H  HCR6  0   0.295  -2.8193  -1.9969  -0.4292
 46K  HN2  H  HNH1  0   0.430   0.4922   2.2814  -0.4586

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
 46K  C1   H1A  single    0.970  0.020  1.090
 46K  C1   C2   single    1.501  0.020  1.501
 46K  N1   HN1  single    0.860  0.020  1.020
 46K  S1   N1   single    1.676  0.020  1.676
 46K  S1   O3   double    1.452  0.020  1.452
 46K  C2   N1   single    1.377  0.020  1.377
 46K  C2   O1   double    1.210  0.020  1.210
 46K  N2   C7   single    1.342  0.020  1.342
 46K  O2   S1   double    1.447  0.020  1.447
 46K  S2   C14  aromatic  1.743  0.020  1.743
 46K  C3   S1   single    1.756  0.020  1.756
 46K  C3   C18  aromatic  1.390  0.020  1.390
 46K  N3   C10  single    1.385  0.020  1.385
 46K  C4   C3   aromatic  1.389  0.020  1.389
 46K  N4   C14  aromatic  1.281  0.020  1.281
 46K  O4   C9   double    1.226  0.020  1.226
 46K  C5   C4   aromatic  1.380  0.020  1.380
 46K  C5   C6   aromatic  1.398  0.020  1.398
 46K  C6   N2   single    1.383  0.020  1.383
 46K  C6   C17  aromatic  1.398  0.020  1.398
 46K  C7   C8   double    1.360  0.020  1.360
 46K  C7   H7   single    0.930  0.020  1.080
 46K  C8   C16  single    1.444  0.020  1.444
 46K  C9   N3   single    1.367  0.020  1.367
 46K  C9   C8   single    1.469  0.020  1.469
 46K  C10  C16  aromatic  1.400  0.020  1.400
 46K  C10  C11  aromatic  1.391  0.020  1.391
 46K  C11  C12  aromatic  1.384  0.020  1.384
 46K  C12  C13  aromatic  1.397  0.020  1.397
 46K  C12  H12  single    0.930  0.020  1.080
 46K  C13  N4   aromatic  1.377  0.020  1.377
 46K  C14  H14  single    0.930  0.020  1.080
 46K  C15  S2   aromatic  1.727  0.020  1.727
 46K  C15  C13  aromatic  1.408  0.020  1.408
 46K  C16  C15  aromatic  1.387  0.020  1.387
 46K  C17  H17  single    0.930  0.020  1.080
 46K  C18  C17  aromatic  1.380  0.020  1.380
 46K  C18  H18  single    0.930  0.020  1.080
 46K  HN3  N3   single    0.860  0.020  1.020
 46K  H1   C1   single    0.970  0.020  1.090
 46K  H1B  C1   single    0.970  0.020  1.090
 46K  H4   C4   single    0.930  0.020  1.080
 46K  H5   C5   single    0.930  0.020  1.080
 46K  H11  C11  single    0.930  0.020  1.080
 46K  N2   HN2  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
 46K  H1B  C1   H1A  107.41  3.000
 46K  H1B  C1   H1   109.14  3.000
 46K  H1A  C1   H1   109.10  3.000
 46K  H1B  C1   C2   110.71  3.000
 46K  H1   C1   C2   110.15  3.000
 46K  H1A  C1   C2   110.27  3.000
 46K  HN1  N1   C2   120.38  3.000
 46K  C2   N1   S1   123.97  3.000
 46K  HN1  N1   S1   115.46  3.000
 46K  O3   S1   C3   109.24  3.000
 46K  C3   S1   O2   109.09  3.000
 46K  O3   S1   O2   120.11  3.000
 46K  C3   S1   N1   104.57  3.000
 46K  O2   S1   N1   109.12  3.000
 46K  O3   S1   N1   103.55  3.000
 46K  O1   C2   N1   121.44  3.000
 46K  O1   C2   C1   124.93  3.000
 46K  N1   C2   C1   113.63  3.000
 46K  HN2  N2   C7   115.98  3.000
 46K  HN2  N2   C6   116.87  3.000
 46K  C7   N2   C6   127.15  3.000
 46K  C15  S2   C14   88.71  3.000
 46K  C18  C3   C4   120.65  3.000
 46K  C4   C3   S1   120.42  3.000
 46K  C18  C3   S1   118.94  3.000
 46K  HN3  N3   C10  124.72  3.000
 46K  HN3  N3   C9   123.58  3.000
 46K  C10  N3   C9   111.69  3.000
 46K  H4   C4   C5   119.40  3.000
 46K  H4   C4   C3   121.26  3.000
 46K  C5   C4   C3   119.34  3.000
 46K  C14  N4   C13  111.24  3.000
 46K  H5   C5   C6   120.00  3.000
 46K  H5   C5   C4   119.33  3.000
 46K  C6   C5   C4   120.67  3.000
 46K  C17  C6   C5   119.36  3.000
 46K  C17  C6   N2   123.02  3.000
 46K  C5   C6   N2   117.62  3.000
 46K  H7   C7   C8   119.52  3.000
 46K  H7   C7   N2   116.35  3.000
 46K  C8   C7   N2   124.13  3.000
 46K  C16  C8   C9   106.59  3.000
 46K  C9   C8   C7   124.24  3.000
 46K  C16  C8   C7   129.17  3.000
 46K  C8   C9   O4   128.02  3.000
 46K  C8   C9   N3   106.06  3.000
 46K  O4   C9   N3   125.92  3.000
 46K  C16  C10  C11  123.18  3.000
 46K  C11  C10  N3   128.28  3.000
 46K  C16  C10  N3   108.54  3.000
 46K  H11  C11  C12  120.57  3.000
 46K  H11  C11  C10  120.74  3.000
 46K  C12  C11  C10  118.69  3.000
 46K  H12  C12  C13  119.67  3.000
 46K  H12  C12  C11  120.54  3.000
 46K  C13  C12  C11  119.80  3.000
 46K  C15  C13  C12  120.46  3.000
 46K  C15  C13  N4   114.47  3.000
 46K  C12  C13  N4   125.07  3.000
 46K  H14  C14  N4   124.22  3.000
 46K  H14  C14  S2   119.55  3.000
 46K  N4   C14  S2   116.23  3.000
 46K  C16  C15  C13  120.56  3.000
 46K  C16  C15  S2   130.08  3.000
 46K  C13  C15  S2   109.36  3.000
 46K  C15  C16  C10  117.31  3.000
 46K  C15  C16  C8   135.57  3.000
 46K  C10  C16  C8   107.12  3.000
 46K  H17  C17  C18  118.12  3.000
 46K  C18  C17  C6   120.01  3.000
 46K  H17  C17  C6   121.87  3.000
 46K  H18  C18  C17  118.80  3.000
 46K  H18  C18  C3   121.24  3.000
 46K  C17  C18  C3   119.96  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
 46K  CONST_01  C13  N4   C14  S2      0.00   0.0  0
 46K  CONST_02  C12  C13  C15  S2    180.00   0.0  0
 46K  CONST_03  N4   C13  C15  S2      0.00   0.0  0
 46K  CONST_04  C10  C16  C15  S2    180.00   0.0  0
 46K  CONST_05  C6   C17  C18  C3      0.00   0.0  0
 46K  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 46K  CONST_07  C17  C18  C3   C4      0.00   0.0  0
 46K  CONST_08  C17  C6   C5   C4      0.00   0.0  0
 46K  CONST_09  C15  S2   C14  N4      0.00   0.0  0
 46K  CONST_10  C11  C12  C13  N4    180.00   0.0  0
 46K  CONST_11  C16  C15  C13  N4    180.00   0.0  0
 46K  CONST_12  C18  C3   C4   C5      0.00   0.0  0
 46K  CONST_13  C18  C17  C6   C5      0.00   0.0  0
 46K  CONST_14  C13  C15  C16  C10     0.00   0.0  0
 46K  CONST_15  C13  C12  C11  C10     0.00   0.0  0
 46K  CONST_16  C15  C16  C10  C11     0.00   0.0  0
 46K  CONST_17  C15  C13  C12  C11     0.00   0.0  0
 46K  CONST_18  C16  C10  C11  C12     0.00   0.0  0
 46K  CONST_19  C14  N4   C13  C12   180.00   0.0  0
 46K  CONST_20  C16  C15  C13  C12     0.00   0.0  0
 46K  CONST_21  C14  S2   C15  C13     0.00   0.0  0
 46K  CONST_22  C16  C15  S2   C14   180.00   0.0  0
 46K  CONST_23  C15  C13  N4   C14     0.00   0.0  0
 46K  CONST_24  C10  N3   C9   C8      0.00   0.0  0
 46K  CONST_25  C17  C18  C3   S1    180.00   0.0  0
 46K  CONST_26  C5   C4   C3   S1    180.00   0.0  0
 46K  CONST_27  C4   C5   C6   N2    180.00   0.0  0
 46K  CONST_28  C18  C17  C6   N2    180.00   0.0  0
 46K  CONST_29  C10  N3   C9   O4    180.00   0.0  0
 46K  CONST_30  H17  C17  C18  C3    180.00   0.0  0
 46K  CONST_31  H5   C5   C4   C3    180.00   0.0  0
 46K  CONST_32  H11  C11  C10  N3      0.00   0.0  0
 46K  CONST_33  H18  C18  C3   C4    180.00   0.0  0
 46K  CONST_34  H12  C12  C13  N4      0.00   0.0  0
 46K  CONST_35  H4   C4   C5   C6    180.00   0.0  0
 46K  CONST_36  H14  C14  N4   C13   180.00   0.0  0
 46K  CONST_37  HN3  N3   C9   C8    180.00   0.0  0
 46K  CONST_38  C7   N2   C6   C5    180.00   0.0  0
 46K  CONST_39  C8   C7   N2   C6    180.00   0.0  0
 46K  CONST_40  C17  C6   N2   C7      0.00   0.0  0
 46K  CONST_41  HN2  N2   C6   C5      0.00   0.0  0
 46K  CONST_42  H7   C7   N2   C6      0.00   0.0  0
 46K  CONST_43  S1   N1   C2   C1    180.00   0.0  0
 46K  CONST_44  S1   N1   C2   O1      0.00   0.0  0
 46K  CONST_45  HN1  N1   C2   C1      0.00   0.0  0
 46K  Var_01    C18  C3   S1   N1     80.28  30.0  2
 46K  Var_02    C16  C8   C7   N2   -179.99  30.0  2
 46K  Var_03    C3   S1   N1   C2     63.72  30.0  1
 46K  Var_04    H1A  C1   C2   N1    -61.95  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
 46K  plan-1  S1   0.020
 46K  plan-1  N2   0.020
 46K  plan-1  C3   0.020
 46K  plan-1  C4   0.020
 46K  plan-1  C5   0.020
 46K  plan-1  C6   0.020
 46K  plan-1  C17  0.020
 46K  plan-1  C18  0.020
 46K  plan-1  H4   0.020
 46K  plan-1  H5   0.020
 46K  plan-1  H17  0.020
 46K  plan-1  H18  0.020
 46K  plan-2  S2   0.020
 46K  plan-2  N3   0.020
 46K  plan-2  N4   0.020
 46K  plan-2  O4   0.020
 46K  plan-2  C7   0.020
 46K  plan-2  C8   0.020
 46K  plan-2  C9   0.020
 46K  plan-2  C10  0.020
 46K  plan-2  C11  0.020
 46K  plan-2  C12  0.020
 46K  plan-2  C13  0.020
 46K  plan-2  C14  0.020
 46K  plan-2  C15  0.020
 46K  plan-2  C16  0.020
 46K  plan-2  HN3  0.020
 46K  plan-2  H11  0.020
 46K  plan-2  H12  0.020
 46K  plan-2  H14  0.020
 46K  plan-3  C1   0.020
 46K  plan-3  N1   0.020
 46K  plan-3  O1   0.020
 46K  plan-3  S1   0.020
 46K  plan-3  C2   0.020
 46K  plan-3  HN1  0.020
 46K  plan-4  N2   0.020
 46K  plan-4  C6   0.020
 46K  plan-4  C7   0.020
 46K  plan-4  HN2  0.020

