# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 23:38:22 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}-N-1,3-thiazol-2-ylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C\1Nc2ccccc2C\1=C/Nc3ccc(cc3)[S](=O)(=O)Nc4sccn4
#
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
 LS4  LS4  4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}-N-1,3-thiazol-2-ylbenzenesulfonamide  ligand  41  27  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LS4
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
 LS4  O5    O  O     0  -0.488  -1.7054   2.0657   3.8133
 LS4  C6    C  CR5   0   0.536  -0.9577   1.3221   4.4405
 LS4  N7    N  NR15  0  -0.767  -0.6637   1.4189   5.7711
 LS4  C8    C  CR56  0   0.377   0.2110   0.4217   6.1768
 LS4  C9    C  CR16  0  -0.302   0.7401   0.1828   7.4304
 LS4  C10   C  CR16  0  -0.277   1.6064  -0.8992   7.5703
 LS4  C11   C  CR16  0  -0.262   1.9259  -1.7088   6.4849
 LS4  C12   C  CR16  0  -0.393   1.3866  -1.4560   5.2268
 LS4  C13   C  CR56  0   0.071   0.5234  -0.3832   5.0697
 LS4  C14   C  CR5   0  -0.182  -0.2048   0.1649   3.9417
 LS4  C15   C  C1    0   0.015  -0.2209  -0.2643   2.6546
 LS4  N16   N  NH1   0  -0.730  -0.9398   0.3120   1.6745
 LS4  C17   C  CR6   0   0.437  -0.9782  -0.0557   0.3433
 LS4  C18   C  CR16  0  -0.344  -1.8844   0.6137  -0.4880
 LS4  C19   C  CR16  0  -0.209  -1.9738   0.2958  -1.8254
 LS4  C20   C  CR6   0  -0.235  -1.1494  -0.6952  -2.3494
 LS4  C21   C  CR16  0  -0.195  -0.2424  -1.3635  -1.5391
 LS4  C22   C  CR16  0  -0.325  -0.1569  -1.0482  -0.1967
 LS4  S23   S  S     0   1.389  -1.2604  -1.0800  -4.0580
 LS4  O24   O  OS    0  -0.626  -0.5459  -2.3118  -4.3137
 LS4  O25   O  OS    0  -0.644  -2.6345  -0.9300  -4.4995
 LS4  N26   N  NC1   0  -0.823  -0.4660   0.1705  -4.8380
 LS4  C27   C  CR5   0   0.330   0.8524   0.4825  -4.6108
 LS4  S28   S  S2    0   0.218   1.5296   1.9471  -5.2448
 LS4  C29   C  CR15  0  -0.514   3.0373   1.5069  -4.5305
 LS4  C30   C  CR15  0  -0.000   2.9065   0.3262  -3.8853
 LS4  N31   N  N     0  -0.410   1.6665  -0.2529  -3.9337
 LS4  H71   H  HNR5  0   0.410  -1.0552   2.1225   6.3779
 LS4  H91   H  HCR6  0   0.265   0.4936   0.8124   8.2756
 LS4  H101  H  HCR6  0   0.256   2.0360  -1.1096   8.5410
 LS4  H111  H  HCR6  0   0.253   2.5997  -2.5446   6.6186
 LS4  H121  H  HCR6  0   0.247   1.6433  -2.0937   4.3894
 LS4  H151  H  H     0   0.301   0.3674  -1.1295   2.3793
 LS4  H16N  H  HNH1  0   0.427  -1.5110   1.1035   1.9508
 LS4  H181  H  HCR6  0   0.288  -2.5261   1.3832  -0.0775
 LS4  H191  H  HCR6  0   0.293  -2.6860   0.8207  -2.4475
 LS4  H211  H  HCR6  0   0.288   0.4054  -2.1263  -1.9454
 LS4  H221  H  HCR6  0   0.291   0.5639  -1.5793   0.4076
 LS4  H26N  H  HNC1  0   0.445  -1.0706   0.8578  -5.2700
 LS4  H291  H  HCR5  0   0.310   3.9096   2.1312  -4.6342
 LS4  H301  H  HCR5  0   0.277   3.7033  -0.1724  -3.3529

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
 LS4  O5   C6    double    1.227  0.020  1.227
 LS4  C6   N7    single    1.366  0.020  1.366
 LS4  C6   C14   single    1.468  0.020  1.468
 LS4  N7   C8    single    1.387  0.020  1.387
 LS4  N7   H71   single    0.860  0.020  1.020
 LS4  C8   C9    aromatic  1.382  0.020  1.382
 LS4  C8   C13   aromatic  1.404  0.020  1.404
 LS4  C9   C10   aromatic  1.393  0.020  1.393
 LS4  C9   H91   single    0.930  0.020  1.080
 LS4  C10  C11   aromatic  1.391  0.020  1.391
 LS4  C10  H101  single    0.930  0.020  1.080
 LS4  C11  C12   aromatic  1.392  0.020  1.392
 LS4  C11  H111  single    0.930  0.020  1.080
 LS4  C12  C13   aromatic  1.386  0.020  1.386
 LS4  C12  H121  single    0.930  0.020  1.080
 LS4  C13  C14   single    1.450  0.020  1.450
 LS4  C14  C15   double    1.357  0.020  1.357
 LS4  C15  N16   single    1.345  0.020  1.345
 LS4  C15  H151  single    0.930  0.020  1.080
 LS4  N16  C17   single    1.382  0.020  1.382
 LS4  N16  H16N  single    0.860  0.020  1.020
 LS4  C17  C18   aromatic  1.400  0.020  1.400
 LS4  C17  C22   aromatic  1.397  0.020  1.397
 LS4  C18  C19   aromatic  1.378  0.020  1.378
 LS4  C18  H181  single    0.930  0.020  1.080
 LS4  C19  C20   aromatic  1.391  0.020  1.391
 LS4  C19  H191  single    0.930  0.020  1.080
 LS4  C20  C21   aromatic  1.388  0.020  1.388
 LS4  C20  S23   single    1.755  0.020  1.755
 LS4  C21  C22   aromatic  1.382  0.020  1.382
 LS4  C21  H211  single    0.930  0.020  1.080
 LS4  C22  H221  single    0.930  0.020  1.080
 LS4  S23  O24   double    1.447  0.020  1.447
 LS4  S23  O25   double    1.451  0.020  1.451
 LS4  S23  N26   single    1.674  0.020  1.674
 LS4  N26  C27   single    1.374  0.020  1.374
 LS4  N26  H26N  single    0.860  0.020  1.020
 LS4  C27  S28   aromatic  1.734  0.020  1.734
 LS4  C27  N31   aromatic  1.289  0.020  1.289
 LS4  S28  C29   aromatic  1.725  0.020  1.725
 LS4  C29  C30   aromatic  1.352  0.020  1.352
 LS4  C29  H291  single    0.930  0.020  1.080
 LS4  C30  N31   aromatic  1.369  0.020  1.369
 LS4  C30  H301  single    0.930  0.020  1.080

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
 LS4  C14   C6   N7   106.05  3.000
 LS4  C14   C6   O5   128.07  3.000
 LS4  N7    C6   O5   125.88  3.000
 LS4  H71   N7   C8   124.79  3.000
 LS4  H71   N7   C6   123.51  3.000
 LS4  C8    N7   C6   111.69  3.000
 LS4  C13   C8   C9   122.08  3.000
 LS4  C13   C8   N7   108.77  3.000
 LS4  C9    C8   N7   129.14  3.000
 LS4  H91   C9   C10  121.00  3.000
 LS4  H91   C9   C8   121.38  3.000
 LS4  C10   C9   C8   117.62  3.000
 LS4  H101  C10  C11  119.70  3.000
 LS4  H101  C10  C9   119.20  3.000
 LS4  C11   C10  C9   121.09  3.000
 LS4  H111  C11  C12  119.56  3.000
 LS4  H111  C11  C10  119.75  3.000
 LS4  C12   C11  C10  120.69  3.000
 LS4  H121  C12  C13  121.04  3.000
 LS4  H121  C12  C11  119.99  3.000
 LS4  C13   C12  C11  118.97  3.000
 LS4  C14   C13  C12  133.91  3.000
 LS4  C14   C13  C8   106.55  3.000
 LS4  C12   C13  C8   119.54  3.000
 LS4  C15   C14  C13  128.63  3.000
 LS4  C15   C14  C6   124.44  3.000
 LS4  C13   C14  C6   106.93  3.000
 LS4  H151  C15  N16  116.60  3.000
 LS4  H151  C15  C14  119.20  3.000
 LS4  N16   C15  C14  124.19  3.000
 LS4  H16N  N16  C17  117.03  3.000
 LS4  H16N  N16  C15  115.89  3.000
 LS4  C17   N16  C15  127.08  3.000
 LS4  C22   C17  C18  119.39  3.000
 LS4  C22   C17  N16  123.04  3.000
 LS4  C18   C17  N16  117.57  3.000
 LS4  H181  C18  C19  119.58  3.000
 LS4  H181  C18  C17  119.88  3.000
 LS4  C19   C18  C17  120.53  3.000
 LS4  H191  C19  C20  121.27  3.000
 LS4  H191  C19  C18  119.28  3.000
 LS4  C20   C19  C18  119.44  3.000
 LS4  S23   C20  C21  120.28  3.000
 LS4  S23   C20  C19  119.03  3.000
 LS4  C21   C20  C19  120.68  3.000
 LS4  H211  C21  C22  119.32  3.000
 LS4  H211  C21  C20  120.83  3.000
 LS4  C22   C21  C20  119.86  3.000
 LS4  H221  C22  C21  118.21  3.000
 LS4  H221  C22  C17  121.70  3.000
 LS4  C21   C22  C17  120.10  3.000
 LS4  N26   S23  O25  103.32  3.000
 LS4  N26   S23  O24  108.62  3.000
 LS4  O25   S23  O24  120.12  3.000
 LS4  N26   S23  C20  105.06  3.000
 LS4  O25   S23  C20  109.48  3.000
 LS4  O24   S23  C20  109.12  3.000
 LS4  H26N  N26  C27  119.31  3.000
 LS4  H26N  N26  S23  115.00  3.000
 LS4  C27   N26  S23  123.22  3.000
 LS4  N31   C27  S28  115.30  3.000
 LS4  N31   C27  N26  124.29  3.000
 LS4  S28   C27  N26  120.41  3.000
 LS4  C29   S28  C27   88.53  3.000
 LS4  H291  C29  C30  129.06  3.000
 LS4  H291  C29  S28  121.31  3.000
 LS4  C30   C29  S28  109.63  3.000
 LS4  H301  C30  N31  119.35  3.000
 LS4  H301  C30  C29  124.54  3.000
 LS4  N31   C30  C29  116.11  3.000
 LS4  C30   N31  C27  110.44  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
 LS4  CONST_01  C11   C10  C9   C8      0.00   0.0  0
 LS4  CONST_02  C11   C12  C13  C8      0.00   0.0  0
 LS4  CONST_03  C12   C13  C8   C9      0.00   0.0  0
 LS4  CONST_04  C12   C11  C10  C9      0.00   0.0  0
 LS4  CONST_05  C13   C8   C9   C10     0.00   0.0  0
 LS4  CONST_06  C13   C12  C11  C10     0.00   0.0  0
 LS4  CONST_07  C20   C19  C18  C17     0.00   0.0  0
 LS4  CONST_08  C20   C21  C22  C17     0.00   0.0  0
 LS4  CONST_09  C21   C22  C17  C18     0.00   0.0  0
 LS4  CONST_10  C21   C20  C19  C18     0.00   0.0  0
 LS4  CONST_11  C22   C17  C18  C19     0.00   0.0  0
 LS4  CONST_12  C22   C21  C20  C19     0.00   0.0  0
 LS4  CONST_13  C30   C29  S28  C27     0.00   0.0  0
 LS4  CONST_14  C29   C30  N31  C27     0.00   0.0  0
 LS4  CONST_15  C30   N31  C27  S28     0.00   0.0  0
 LS4  CONST_16  N31   C30  C29  S28     0.00   0.0  0
 LS4  CONST_17  N31   C27  S28  C29     0.00   0.0  0
 LS4  CONST_18  C14   C6   N7   C8      0.00   0.0  0
 LS4  CONST_19  C19   C18  C17  N16   180.00   0.0  0
 LS4  CONST_20  C21   C22  C17  N16   180.00   0.0  0
 LS4  CONST_21  S23   C20  C19  C18   180.00   0.0  0
 LS4  CONST_22  S23   C20  C21  C22   180.00   0.0  0
 LS4  CONST_23  C29   S28  C27  N26   180.00   0.0  0
 LS4  CONST_24  C30   N31  C27  N26   180.00   0.0  0
 LS4  CONST_25  C8    N7   C6   O5    180.00   0.0  0
 LS4  CONST_26  H91   C9   C8   N7      0.00   0.0  0
 LS4  CONST_27  H101  C10  C9   C8    180.00   0.0  0
 LS4  CONST_28  H121  C12  C13  C8    180.00   0.0  0
 LS4  CONST_29  H111  C11  C10  C9    180.00   0.0  0
 LS4  CONST_30  H191  C19  C18  C17   180.00   0.0  0
 LS4  CONST_31  H211  C21  C22  C17   180.00   0.0  0
 LS4  CONST_32  H221  C22  C17  C18   180.00   0.0  0
 LS4  CONST_33  H181  C18  C19  C20   180.00   0.0  0
 LS4  CONST_34  H291  C29  S28  C27   180.00   0.0  0
 LS4  CONST_35  H301  C30  N31  C27   180.00   0.0  0
 LS4  CONST_36  H71   N7   C6   C14   180.00   0.0  0
 LS4  CONST_37  C17   N16  C15  C14   180.00   0.0  0
 LS4  CONST_38  C18   C17  N16  C15   180.00   0.0  0
 LS4  CONST_39  C22   C17  N16  C15     0.00   0.0  0
 LS4  CONST_40  S28   C27  N26  S23   180.00   0.0  0
 LS4  CONST_41  N31   C27  N26  S23     0.00   0.0  0
 LS4  CONST_42  H16N  N16  C17  C18     0.00   0.0  0
 LS4  CONST_43  H26N  N26  C27  S28     0.00   0.0  0
 LS4  CONST_44  H151  C15  N16  C17     0.00   0.0  0
 LS4  Var_01    N16   C15  C14  C6     -0.59  30.0  2
 LS4  Var_02    O24   S23  C20  C19  -167.50  30.0  2
 LS4  Var_03    C27   N26  S23  C20    59.17  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
 LS4  plan-1  N26   0.020
 LS4  plan-1  C27   0.020
 LS4  plan-1  S28   0.020
 LS4  plan-1  C29   0.020
 LS4  plan-1  C30   0.020
 LS4  plan-1  N31   0.020
 LS4  plan-1  H291  0.020
 LS4  plan-1  H301  0.020
 LS4  plan-2  N16   0.020
 LS4  plan-2  C17   0.020
 LS4  plan-2  C18   0.020
 LS4  plan-2  C19   0.020
 LS4  plan-2  C20   0.020
 LS4  plan-2  C21   0.020
 LS4  plan-2  C22   0.020
 LS4  plan-2  S23   0.020
 LS4  plan-2  H181  0.020
 LS4  plan-2  H191  0.020
 LS4  plan-2  H211  0.020
 LS4  plan-2  H221  0.020
 LS4  plan-3  O5    0.020
 LS4  plan-3  C6    0.020
 LS4  plan-3  N7    0.020
 LS4  plan-3  C8    0.020
 LS4  plan-3  C9    0.020
 LS4  plan-3  C10   0.020
 LS4  plan-3  C11   0.020
 LS4  plan-3  C12   0.020
 LS4  plan-3  C13   0.020
 LS4  plan-3  C14   0.020
 LS4  plan-3  C15   0.020
 LS4  plan-3  H71   0.020
 LS4  plan-3  H91   0.020
 LS4  plan-3  H101  0.020
 LS4  plan-3  H111  0.020
 LS4  plan-3  H121  0.020
 LS4  plan-4  C15   0.020
 LS4  plan-4  N16   0.020
 LS4  plan-4  C17   0.020
 LS4  plan-4  H16N  0.020
 LS4  plan-5  S23   0.020
 LS4  plan-5  N26   0.020
 LS4  plan-5  C27   0.020
 LS4  plan-5  H26N  0.020

