# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 20:13:04 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: N-[2-(dimethylamino)ethyl]-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCN[S](=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)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
 48K  48K  N-[2-(dimethylamino)ethyl]-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide  ligand  49  27  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_48K
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
 48K  S    S  S     0   1.368   3.9022   2.0281  -0.4948
 48K  C1   C  CH3   0  -0.528   6.1504  -2.9588  -0.2760
 48K  O1   O  OS    0  -0.656   4.5369   1.8097  -1.7842
 48K  C2   C  CH3   0  -0.520   6.5350  -3.1224   2.0684
 48K  N2   N  NC1   0  -0.723   4.6549   1.0354   0.5850
 48K  O2   O  OS    0  -0.658   3.9110   3.3526   0.1042
 48K  C3   C  CH2   0  -0.267   5.7612  -1.0554   1.1511
 48K  N3   N  NH1   0  -0.731  -1.6556   0.0010  -0.8306
 48K  O3   O  O     0  -0.489  -3.5439  -1.7332  -2.1091
 48K  C4   C  CH2   0  -0.301   4.6641  -0.4006   0.3213
 48K  N4   N  NR15  0  -0.766  -5.5802  -1.6161  -1.0244
 48K  C5   C  CR6   0  -0.229   2.2303   1.4767  -0.6186
 48K  C6   C  CR16  0  -0.213   1.8743   0.5491  -1.5904
 48K  C7   C  CR16  0  -0.344   0.5784   0.0773  -1.6417
 48K  C8   C  CR6   0   0.434  -0.3789   0.5219  -0.7256
 48K  C9   C  C1    0   0.016  -2.7086   0.2607  -0.0369
 48K  C10  C  CR5   0  -0.184  -3.9327  -0.3078  -0.1858
 48K  C11  C  CR5   0   0.535  -4.2701  -1.2856  -1.2267
 48K  C12  C  CR56  0   0.375  -6.1185  -0.9367   0.0583
 48K  C13  C  CR16  0  -0.302  -7.3967  -1.0003   0.5786
 48K  C14  C  CR16  0  -0.278  -7.6834  -0.2062   1.6865
 48K  C15  C  CR16  0  -0.262  -6.7144   0.6195   2.2479
 48K  C16  C  CR16  0  -0.393  -5.4302   0.6739   1.7137
 48K  C17  C  CR56  0   0.070  -5.1279  -0.1091   0.6107
 48K  C18  C  CR16  0  -0.318  -0.0122   1.4612   0.2426
 48K  C19  C  CR16  0  -0.224   1.2858   1.9309   0.2943
 48K  HN4  H  HNR5  0   0.410  -6.0832  -2.2788  -1.5940
 48K  H1   H  HCH3  0   0.237   6.0982  -4.0474  -0.3158
 48K  H1A  H  HCH3  0   0.195   7.1801  -2.6625  -0.5300
 48K  H1B  H  HCH3  0   0.236   5.4912  -2.5777  -1.0559
 48K  H2   H  HCH3  0   0.234   6.1893  -2.8062   3.0533
 48K  H2A  H  HCH3  0   0.194   7.6078  -2.8846   1.9958
 48K  H2B  H  HCH3  0   0.234   6.4333  -4.2070   2.0101
 48K  H3   H  HCH2  0   0.205   6.7358  -0.6237   0.8682
 48K  H3A  H  HCH2  0   0.239   5.5961  -0.7997   2.2015
 48K  H4   H  HCH2  0   0.243   3.7007  -0.8634   0.5581
 48K  H4A  H  HCH2  0   0.257   4.8519  -0.5489  -0.7415
 48K  HN2  H  HNC1  0   0.409   4.3999   1.2701   1.5393
 48K  H6   H  HCR6  0   0.290   2.5939   0.1912  -2.3140
 48K  H7   H  HCR6  0   0.286   0.3052  -0.6428  -2.4028
 48K  HN3  H  HNH1  0   0.427  -1.8188  -0.6664  -1.5774
 48K  H9   H  H     0   0.301  -2.5485   0.9686   0.7653
 48K  H13  H  HCR6  0   0.265  -8.1499  -1.6445   0.1439
 48K  H14  H  HCR6  0   0.256  -8.6770  -0.2346   2.1140
 48K  H15  H  HCR6  0   0.253  -6.9599   1.2254   3.1101
 48K  H16  H  HCR6  0   0.247  -4.6853   1.3214   2.1597
 48K  H18  H  HCR6  0   0.291  -0.7209   1.8453   0.9625
 48K  H19  H  HCR6  0   0.290   1.5455   2.6594   1.0507
 48K  N1   N  NT    0  -0.411   5.7369  -2.4986   1.0340

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
 48K  S    N2   single    1.649  0.020  1.649
 48K  S    O1   double    1.454  0.020  1.454
 48K  C1   N1   single    1.449  0.020  1.449
 48K  N1   C2   single    1.448  0.020  1.448
 48K  N1   C3   single    1.448  0.020  1.448
 48K  C2   H2A  single    0.970  0.020  1.090
 48K  C2   H2   single    0.970  0.020  1.090
 48K  N2   HN2  single    0.890  0.020  1.040
 48K  O2   S    double    1.454  0.020  1.454
 48K  C3   C4   single    1.523  0.020  1.523
 48K  N3   C9   single    1.344  0.020  1.344
 48K  O3   C11  double    1.227  0.020  1.227
 48K  C4   N2   single    1.460  0.020  1.460
 48K  C4   H4A  single    0.970  0.020  1.090
 48K  C4   H4   single    0.970  0.020  1.090
 48K  N4   C12  single    1.387  0.020  1.387
 48K  C5   S    single    1.765  0.020  1.765
 48K  C5   C19  aromatic  1.390  0.020  1.390
 48K  C6   C5   aromatic  1.390  0.020  1.390
 48K  C6   C7   aromatic  1.380  0.020  1.380
 48K  C7   C8   aromatic  1.398  0.020  1.398
 48K  C8   N3   single    1.383  0.020  1.383
 48K  C8   C18  aromatic  1.398  0.020  1.398
 48K  C9   C10  double    1.358  0.020  1.358
 48K  C9   H9   single    0.930  0.020  1.080
 48K  C10  C17  single    1.450  0.020  1.450
 48K  C11  N4   single    1.366  0.020  1.366
 48K  C11  C10  single    1.467  0.020  1.467
 48K  C12  C17  aromatic  1.404  0.020  1.404
 48K  C12  C13  aromatic  1.382  0.020  1.382
 48K  C13  C14  aromatic  1.393  0.020  1.393
 48K  C14  C15  aromatic  1.391  0.020  1.391
 48K  C14  H14  single    0.930  0.020  1.080
 48K  C15  H15  single    0.930  0.020  1.080
 48K  C16  C15  aromatic  1.392  0.020  1.392
 48K  C16  H16  single    0.930  0.020  1.080
 48K  C17  C16  aromatic  1.386  0.020  1.386
 48K  C18  C19  aromatic  1.381  0.020  1.381
 48K  C18  H18  single    0.930  0.020  1.080
 48K  C19  H19  single    0.930  0.020  1.080
 48K  HN4  N4   single    0.860  0.020  1.020
 48K  H1   C1   single    0.970  0.020  1.090
 48K  H1A  C1   single    0.970  0.020  1.090
 48K  H1B  C1   single    0.970  0.020  1.090
 48K  H2B  C2   single    0.970  0.020  1.090
 48K  H3   C3   single    0.970  0.020  1.090
 48K  H3A  C3   single    0.970  0.020  1.090
 48K  H6   C6   single    0.930  0.020  1.080
 48K  H7   C7   single    0.930  0.020  1.080
 48K  HN3  N3   single    0.860  0.020  1.020
 48K  H13  C13  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
 48K  C5   S    O2   108.62  3.000
 48K  C5   S    N2   106.87  3.000
 48K  O2   S    N2   106.02  3.000
 48K  C5   S    O1   107.73  3.000
 48K  O2   S    O1   119.99  3.000
 48K  N2   S    O1   106.93  3.000
 48K  N1   C1   H1B  111.31  3.000
 48K  H1B  C1   H1A  107.84  3.000
 48K  N1   C1   H1A  112.96  3.000
 48K  H1B  C1   H1   107.09  3.000
 48K  H1A  C1   H1   107.75  3.000
 48K  N1   C1   H1   109.66  3.000
 48K  N1   C2   H2B  109.80  3.000
 48K  H2B  C2   H2A  107.58  3.000
 48K  N1   C2   H2A  113.38  3.000
 48K  H2B  C2   H2   107.87  3.000
 48K  H2A  C2   H2   107.80  3.000
 48K  N1   C2   H2   110.21  3.000
 48K  HN2  N2   C4   113.50  3.000
 48K  C4   N2   S    118.48  3.000
 48K  HN2  N2   S    111.21  3.000
 48K  N1   C3   H3A  107.95  3.000
 48K  H3A  C3   H3   106.75  3.000
 48K  N1   C3   H3   112.59  3.000
 48K  H3A  C3   C4   108.30  3.000
 48K  H3   C3   C4   109.18  3.000
 48K  N1   C3   C4   111.85  3.000
 48K  HN3  N3   C9   115.83  3.000
 48K  HN3  N3   C8   116.87  3.000
 48K  C9   N3   C8   127.28  3.000
 48K  H4A  C4   H4   107.77  3.000
 48K  H4   C4   C3   109.53  3.000
 48K  H4A  C4   C3   110.40  3.000
 48K  H4   C4   N2   111.79  3.000
 48K  H4A  C4   N2   108.13  3.000
 48K  C3   C4   N2   109.20  3.000
 48K  HN4  N4   C12  124.70  3.000
 48K  HN4  N4   C11  123.63  3.000
 48K  C12  N4   C11  111.67  3.000
 48K  C19  C5   C6   120.22  3.000
 48K  C6   C5   S    120.02  3.000
 48K  C19  C5   S    119.71  3.000
 48K  H6   C6   C7   119.13  3.000
 48K  H6   C6   C5   121.21  3.000
 48K  C7   C6   C5   119.65  3.000
 48K  H7   C7   C8   119.96  3.000
 48K  H7   C7   C6   119.37  3.000
 48K  C8   C7   C6   120.67  3.000
 48K  C18  C8   C7   119.21  3.000
 48K  C18  C8   N3   123.22  3.000
 48K  C7   C8   N3   117.57  3.000
 48K  H9   C9   C10  119.26  3.000
 48K  H9   C9   N3   116.65  3.000
 48K  C10  C9   N3   124.10  3.000
 48K  C17  C10  C11  106.94  3.000
 48K  C11  C10  C9   124.34  3.000
 48K  C17  C10  C9   128.72  3.000
 48K  C10  C11  N4   106.06  3.000
 48K  C10  C11  O3   128.09  3.000
 48K  N4   C11  O3   125.84  3.000
 48K  C17  C12  C13  122.13  3.000
 48K  C13  C12  N4   129.09  3.000
 48K  C17  C12  N4   108.79  3.000
 48K  H13  C13  C14  121.04  3.000
 48K  H13  C13  C12  121.34  3.000
 48K  C14  C13  C12  117.63  3.000
 48K  H14  C14  C15  119.71  3.000
 48K  H14  C14  C13  119.23  3.000
 48K  C15  C14  C13  121.06  3.000
 48K  H15  C15  C16  119.56  3.000
 48K  C16  C15  C14  120.72  3.000
 48K  H15  C15  C14  119.72  3.000
 48K  H16  C16  C17  121.03  3.000
 48K  C17  C16  C15  118.98  3.000
 48K  H16  C16  C15  119.99  3.000
 48K  C16  C17  C12  119.48  3.000
 48K  C16  C17  C10  133.97  3.000
 48K  C12  C17  C10  106.54  3.000
 48K  H18  C18  C19  118.06  3.000
 48K  H18  C18  C8   121.88  3.000
 48K  C19  C18  C8   120.06  3.000
 48K  H19  C19  C18  118.73  3.000
 48K  H19  C19  C5   121.07  3.000
 48K  C18  C19  C5   120.19  3.000
 48K  C3   N1   C2   111.25  3.000
 48K  C3   N1   C1   112.64  3.000
 48K  C2   N1   C1   110.60  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
 48K  CONST_01  C8   C18  C19  C5      0.00   0.0  0
 48K  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 48K  CONST_03  C18  C19  C5   C6      0.00   0.0  0
 48K  CONST_04  C18  C8   C7   C6      0.00   0.0  0
 48K  CONST_05  C19  C5   C6   C7      0.00   0.0  0
 48K  CONST_06  C19  C18  C8   C7      0.00   0.0  0
 48K  CONST_07  C15  C16  C17  C12     0.00   0.0  0
 48K  CONST_08  C15  C14  C13  C12     0.00   0.0  0
 48K  CONST_09  C16  C17  C12  C13     0.00   0.0  0
 48K  CONST_10  C16  C15  C14  C13     0.00   0.0  0
 48K  CONST_11  C17  C12  C13  C14     0.00   0.0  0
 48K  CONST_12  C17  C16  C15  C14     0.00   0.0  0
 48K  CONST_13  C12  N4   C11  C10     0.00   0.0  0
 48K  CONST_14  C18  C19  C5   S     180.00   0.0  0
 48K  CONST_15  C7   C6   C5   S     180.00   0.0  0
 48K  CONST_16  C6   C7   C8   N3    180.00   0.0  0
 48K  CONST_17  C19  C18  C8   N3    180.00   0.0  0
 48K  CONST_18  C12  N4   C11  O3    180.00   0.0  0
 48K  CONST_19  H13  C13  C12  N4      0.00   0.0  0
 48K  CONST_20  H18  C18  C19  C5    180.00   0.0  0
 48K  CONST_21  H7   C7   C6   C5    180.00   0.0  0
 48K  CONST_22  H19  C19  C5   C6    180.00   0.0  0
 48K  CONST_23  H6   C6   C7   C8    180.00   0.0  0
 48K  CONST_24  H16  C16  C17  C10     0.00   0.0  0
 48K  CONST_25  H14  C14  C13  C12   180.00   0.0  0
 48K  CONST_26  H15  C15  C14  C13   180.00   0.0  0
 48K  CONST_27  HN4  N4   C11  C10   180.00   0.0  0
 48K  CONST_28  C9   N3   C8   C7    180.00   0.0  0
 48K  CONST_29  C10  C9   N3   C8    180.00   0.0  0
 48K  CONST_30  C18  C8   N3   C9      0.00   0.0  0
 48K  CONST_31  HN3  N3   C8   C7      0.00   0.0  0
 48K  CONST_32  H9   C9   N3   C8      0.00   0.0  0
 48K  Var_01    C19  C5   S    O1   -160.02  30.0  2
 48K  Var_02    C17  C10  C9   N3    179.57  30.0  2
 48K  Var_03    C5   S    N2   C4     57.46  30.0  1
 48K  Var_04    C3   C4   N2   S     161.56  30.0  1
 48K  Var_05    C4   C3   N1   C1     69.95  30.0  3
 48K  Var_06    N1   C3   C4   N2    174.35  30.0  2
 48K  Var_07    H2A  C2   N1   C1     61.59  30.0  3
 48K  Var_08    H1   C1   N1   C2     55.76  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
 48K  plan-1  S    0.020
 48K  plan-1  N3   0.020
 48K  plan-1  C5   0.020
 48K  plan-1  C6   0.020
 48K  plan-1  C7   0.020
 48K  plan-1  C8   0.020
 48K  plan-1  C18  0.020
 48K  plan-1  C19  0.020
 48K  plan-1  H6   0.020
 48K  plan-1  H7   0.020
 48K  plan-1  H18  0.020
 48K  plan-1  H19  0.020
 48K  plan-2  O3   0.020
 48K  plan-2  N4   0.020
 48K  plan-2  C9   0.020
 48K  plan-2  C10  0.020
 48K  plan-2  C11  0.020
 48K  plan-2  C12  0.020
 48K  plan-2  C13  0.020
 48K  plan-2  C14  0.020
 48K  plan-2  C15  0.020
 48K  plan-2  C16  0.020
 48K  plan-2  C17  0.020
 48K  plan-2  HN4  0.020
 48K  plan-2  H13  0.020
 48K  plan-2  H14  0.020
 48K  plan-2  H15  0.020
 48K  plan-2  H16  0.020
 48K  plan-3  N3   0.020
 48K  plan-3  C8   0.020
 48K  plan-3  C9   0.020
 48K  plan-3  HN3  0.020

