# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 18:58:47 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: (3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(=O)NCCc4c[nH]cn4)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
 61K  61K  (3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxamide  ligand  51  32  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_61K
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
 61K  N1    N  NR15  0  -0.561   9.5003  -3.2117  -0.7153
 61K  S1    S  S     0   1.359  -7.0955  -2.5184  -0.1134
 61K  N2    N  N     0  -0.460   8.5289  -2.1337   0.9306
 61K  N3    N  NH1   0  -0.662   4.8247   0.1946   0.0670
 61K  N4    N  NR15  0  -0.767   0.1025   4.5084   0.0226
 61K  N5    N  N     0  -0.165  -1.7616   1.5192   0.0546
 61K  N6    N  NC2   0  -0.886  -6.8513  -3.2047  -1.5973
 61K  N8    N  NH1   0  -0.569  -3.0360   1.7739  -0.0631
 61K  OAB   O  O     0  -0.494   3.1255  -0.9062   1.0527
 61K  OAC   O  O     0  -0.457  -2.2019   4.5039  -0.1522
 61K  OAD   O  OS    0  -0.654  -8.4074  -1.8964   0.0136
 61K  OAE   O  OS    0  -0.669  -6.7200  -3.5383   0.8562
 61K  CAF   C  CR16  0  -0.328  -5.3082   1.0820  -0.2185
 61K  CAG   C  CR16  0  -0.309  -3.5793  -0.5913   0.0365
 61K  CAH   C  CR16  0  -0.223  -6.2704   0.0899  -0.2361
 61K  CAI   C  CR16  0  -0.204  -4.5428  -1.5775   0.0173
 61K  CAJ   C  CR16  0  -0.297   3.2718   2.6199   0.3538
 61K  CAK   C  CR16  0  -0.282   2.4728   3.7520   0.2398
 61K  CAL   C  CR15  0   0.085   9.3557  -3.0993   0.6178
 61K  CAM   C  CR15  0  -0.129   8.7152  -2.2581  -1.2959
 61K  CAN   C  CR16  0  -0.352   1.3411   1.1681   0.3193
 61K  CAO   C  CH2   0  -0.234   5.7492  -0.9188   0.1218
 61K  CAW   C  C     0   0.535   3.5687   0.1114   0.5345
 61K  CAX   C  CR6   0   0.423  -3.9602   0.7493  -0.0809
 61K  CAY   C  CR6   0  -0.044   2.7257   1.3348   0.3874
 61K  CAZ   C  CR5   0   0.142   8.1190  -1.5946  -0.2595
 61K  CBA   C  CR6   0  -0.234  -5.8857  -1.2382  -0.1191
 61K  CBB   C  CR5   0   0.534  -1.1312   3.9324  -0.0364
 61K  CBC   C  CR5   0   0.023  -0.8931   2.4660   0.0686
 61K  CBD   C  CR56  0   0.390   1.1084   3.5635   0.1508
 61K  CBE   C  CR56  0   0.060   0.5405   2.2832   0.1878
 61K  HN3   H  HNH1  0   0.406   5.0765   0.9774  -0.5150
 61K  HN4   H  HNR5  0   0.422   0.2555   5.5048  -0.0251
 61K  HN6   H  HNC2  0   0.414  -7.1944  -2.6247  -2.3563
 61K  HN6A  H  HNC2  0   0.418  -7.2691  -4.1294  -1.6505
 61K  HN8   H  HNH1  0   0.425  -3.3614   2.7325  -0.1503
 61K  HAF   H  HCR6  0   0.287  -5.6066   2.1188  -0.3109
 61K  HAG   H  HCR6  0   0.289  -2.5381  -0.8571   0.1464
 61K  HAH   H  HCR6  0   0.287  -7.3113   0.3623  -0.3415
 61K  HAI   H  HCR6  0   0.288  -4.2392  -2.6116   0.1116
 61K  HAJ   H  HCR6  0   0.265   4.3407   2.7620   0.4468
 61K  HAK   H  HCR6  0   0.279   2.9109   4.7409   0.2279
 61K  HAL   H  HCR5  0   0.276   9.8748  -3.7415   1.3126
 61K  HAM   H  HCR5  0   0.283   8.6493  -2.1321  -2.3635
 61K  HAN   H  HCR6  0   0.259   0.9052   0.1782   0.3576
 61K  HAO   H  HCH2  0   0.241   5.7960  -1.3016   1.1424
 61K  HAOA  H  HCH2  0   0.236   5.4040  -1.7404  -0.5136
 61K  HAP   H  HCH2  0   0.251   7.0924  -0.0931  -1.3475
 61K  HAPA  H  HCH2  0   0.250   7.4713   0.3532   0.3093
 61K  HN1   H  HNR5  0   0.420  10.0830  -3.8777  -1.1966
 61K  CAP   C  CH2   0  -0.566   7.1380  -0.4743  -0.3240

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
 61K  CAM  N1    aromatic  1.365  0.020  1.365
 61K  N1   CAL   aromatic  1.346  0.020  1.346
 61K  CBA  S1    single    1.761  0.020  1.761
 61K  OAE  S1    double    1.457  0.020  1.457
 61K  S1   OAD   double    1.457  0.020  1.457
 61K  S1   N6    single    1.653  0.020  1.653
 61K  CAZ  N2    aromatic  1.369  0.020  1.369
 61K  N2   CAL   aromatic  1.309  0.020  1.309
 61K  CAW  N3    single    1.343  0.020  1.343
 61K  N3   CAO   single    1.448  0.020  1.448
 61K  N3   HN3   single    0.860  0.020  1.020
 61K  N4   CBD   single    1.386  0.020  1.386
 61K  N4   CBB   single    1.363  0.020  1.363
 61K  N4   HN4   single    0.860  0.020  1.020
 61K  CBC  N5    double    1.285  0.020  1.285
 61K  N8   N5    single    1.305  0.020  1.305
 61K  N6   HN6   single    0.890  0.020  1.040
 61K  N6   HN6A  single    0.890  0.020  1.040
 61K  N8   CAX   single    1.380  0.020  1.380
 61K  N8   HN8   single    0.860  0.020  1.020
 61K  OAB  CAW   double    1.225  0.020  1.225
 61K  OAC  CBB   double    1.219  0.020  1.219
 61K  CAX  CAF   aromatic  1.395  0.020  1.395
 61K  CAF  CAH   aromatic  1.382  0.020  1.382
 61K  CAF  HAF   single    0.930  0.020  1.080
 61K  CAX  CAG   aromatic  1.399  0.020  1.399
 61K  CAG  CAI   aromatic  1.379  0.020  1.379
 61K  CAG  HAG   single    0.930  0.020  1.080
 61K  CAH  CBA   aromatic  1.388  0.020  1.388
 61K  CAH  HAH   single    0.930  0.020  1.080
 61K  CAI  CBA   aromatic  1.392  0.020  1.392
 61K  CAI  HAI   single    0.930  0.020  1.080
 61K  CAK  CAJ   aromatic  1.390  0.020  1.390
 61K  CAJ  CAY   aromatic  1.397  0.020  1.397
 61K  CAJ  HAJ   single    0.930  0.020  1.080
 61K  CAK  CBD   aromatic  1.380  0.020  1.380
 61K  CAK  HAK   single    0.930  0.020  1.080
 61K  CAL  HAL   single    0.930  0.020  1.080
 61K  CAM  CAZ   aromatic  1.367  0.020  1.367
 61K  CAM  HAM   single    0.930  0.020  1.080
 61K  CBE  CAN   aromatic  1.379  0.020  1.379
 61K  CAY  CAN   aromatic  1.396  0.020  1.396
 61K  CAN  HAN   single    0.930  0.020  1.080
 61K  CAO  CAP   single    1.525  0.020  1.525
 61K  CAO  HAO   single    0.970  0.020  1.090
 61K  CAO  HAOA  single    0.970  0.020  1.090
 61K  CAP  CAZ   single    1.491  0.020  1.491
 61K  CAP  HAP   single    0.970  0.020  1.090
 61K  CAP  HAPA  single    0.970  0.020  1.090
 61K  CAY  CAW   single    1.493  0.020  1.493
 61K  CBB  CBC   single    1.489  0.020  1.489
 61K  CBE  CBC   single    1.450  0.020  1.450
 61K  CBD  CBE   aromatic  1.401  0.020  1.401
 61K  N1   HN1   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
 61K  HN1   N1   CAM  126.26  3.000
 61K  HN1   N1   CAL  126.21  3.000
 61K  CAM   N1   CAL  107.54  3.000
 61K  CBA   S1   OAE  109.51  3.000
 61K  OAE   S1   OAD  118.23  3.000
 61K  CBA   S1   OAD  107.96  3.000
 61K  OAD   S1   N6   112.85  3.000
 61K  OAE   S1   N6   105.59  3.000
 61K  CBA   S1   N6   101.38  3.000
 61K  CAZ   N2   CAL  105.77  3.000
 61K  HN3   N3   CAW  118.88  3.000
 61K  HN3   N3   CAO  117.37  3.000
 61K  CAW   N3   CAO  122.44  3.000
 61K  HN4   N4   CBD  124.57  3.000
 61K  HN4   N4   CBB  123.54  3.000
 61K  CBD   N4   CBB  111.89  3.000
 61K  CBC   N5   N8   121.15  3.000
 61K  HN6A  N6   HN6  109.99  3.000
 61K  HN6A  N6   S1   111.35  3.000
 61K  HN6   N6   S1   112.59  3.000
 61K  HN8   N8   CAX  119.01  3.000
 61K  HN8   N8   N5   120.31  3.000
 61K  CAX   N8   N5   120.68  3.000
 61K  HAF   CAF  CAX  120.19  3.000
 61K  HAF   CAF  CAH  119.63  3.000
 61K  CAX   CAF  CAH  120.18  3.000
 61K  HAG   CAG  CAX  120.46  3.000
 61K  HAG   CAG  CAI  119.93  3.000
 61K  CAX   CAG  CAI  119.61  3.000
 61K  HAH   CAH  CBA  121.09  3.000
 61K  HAH   CAH  CAF  119.38  3.000
 61K  CBA   CAH  CAF  119.53  3.000
 61K  HAI   CAI  CBA  120.81  3.000
 61K  HAI   CAI  CAG  119.10  3.000
 61K  CBA   CAI  CAG  120.09  3.000
 61K  HAJ   CAJ  CAY  120.32  3.000
 61K  HAJ   CAJ  CAK  117.89  3.000
 61K  CAY   CAJ  CAK  121.77  3.000
 61K  HAK   CAK  CBD  121.64  3.000
 61K  HAK   CAK  CAJ  120.84  3.000
 61K  CBD   CAK  CAJ  117.52  3.000
 61K  HAL   CAL  N2   126.08  3.000
 61K  HAL   CAL  N1   122.44  3.000
 61K  N2    CAL  N1   111.48  3.000
 61K  HAM   CAM  CAZ  131.90  3.000
 61K  HAM   CAM  N1   122.59  3.000
 61K  CAZ   CAM  N1   105.51  3.000
 61K  HAN   CAN  CBE  120.61  3.000
 61K  HAN   CAN  CAY  120.46  3.000
 61K  CBE   CAN  CAY  118.93  3.000
 61K  HAOA  CAO  HAO  107.05  3.000
 61K  HAOA  CAO  CAP  109.66  3.000
 61K  HAO   CAO  CAP  109.68  3.000
 61K  HAOA  CAO  N3   110.72  3.000
 61K  HAO   CAO  N3   109.42  3.000
 61K  CAP   CAO  N3   110.26  3.000
 61K  CAY   CAW  OAB  121.21  3.000
 61K  CAY   CAW  N3   116.30  3.000
 61K  OAB   CAW  N3   122.49  3.000
 61K  CAG   CAX  CAF  120.00  3.000
 61K  CAG   CAX  N8   121.89  3.000
 61K  CAF   CAX  N8   118.11  3.000
 61K  CAW   CAY  CAN  117.83  3.000
 61K  CAW   CAY  CAJ  122.38  3.000
 61K  CAN   CAY  CAJ  119.76  3.000
 61K  CAP   CAZ  CAM  128.23  3.000
 61K  CAP   CAZ  N2   122.04  3.000
 61K  CAM   CAZ  N2   109.71  3.000
 61K  CAI   CBA  CAH  120.60  3.000
 61K  CAI   CBA  S1   119.03  3.000
 61K  CAH   CBA  S1   120.36  3.000
 61K  CBC   CBB  OAC  127.49  3.000
 61K  CBC   CBB  N4   105.57  3.000
 61K  OAC   CBB  N4   126.94  3.000
 61K  CBE   CBC  CBB  106.74  3.000
 61K  CBE   CBC  N5   125.19  3.000
 61K  CBB   CBC  N5   128.08  3.000
 61K  CBE   CBD  CAK  121.59  3.000
 61K  CBE   CBD  N4   109.35  3.000
 61K  CAK   CBD  N4   129.07  3.000
 61K  CBD   CBE  CBC  106.46  3.000
 61K  CBD   CBE  CAN  120.41  3.000
 61K  CBC   CBE  CAN  133.13  3.000
 61K  HAPA  CAP  HAP  106.92  3.000
 61K  HAPA  CAP  CAZ  110.06  3.000
 61K  HAP   CAP  CAZ  109.27  3.000
 61K  HAPA  CAP  CAO  109.19  3.000
 61K  HAP   CAP  CAO  109.72  3.000
 61K  CAZ   CAP  CAO  111.57  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
 61K  CONST_01  N2   CAZ  CAM  N1      0.00   0.0  0
 61K  CONST_02  CAZ  N2   CAL  N1      0.00   0.0  0
 61K  CONST_03  CAM  N1   CAL  N2      0.00   0.0  0
 61K  CONST_04  CAI  CAG  CAX  CAF     0.00   0.0  0
 61K  CONST_05  CAI  CBA  CAH  CAF     0.00   0.0  0
 61K  CONST_06  CAH  CAF  CAX  CAG     0.00   0.0  0
 61K  CONST_07  CAH  CBA  CAI  CAG     0.00   0.0  0
 61K  CONST_08  CBE  CBD  CAK  CAJ     0.00   0.0  0
 61K  CONST_09  CBE  CAN  CAY  CAJ     0.00   0.0  0
 61K  CONST_10  CAN  CAY  CAJ  CAK     0.00   0.0  0
 61K  CONST_11  CAN  CBE  CBD  CAK     0.00   0.0  0
 61K  CONST_12  CAZ  CAM  N1   CAL     0.00   0.0  0
 61K  CONST_13  CAM  CAZ  N2   CAL     0.00   0.0  0
 61K  CONST_14  CBA  CAH  CAF  CAX     0.00   0.0  0
 61K  CONST_15  CBA  CAI  CAG  CAX     0.00   0.0  0
 61K  CONST_16  CBD  CAK  CAJ  CAY     0.00   0.0  0
 61K  CONST_17  CBD  CBE  CAN  CAY     0.00   0.0  0
 61K  CONST_18  CBD  N4   CBB  CBC     0.00   0.0  0
 61K  CONST_19  CAP  CAZ  CAM  N1    180.00   0.0  0
 61K  CONST_20  CAF  CAH  CBA  S1    180.00   0.0  0
 61K  CONST_21  CAG  CAI  CBA  S1    180.00   0.0  0
 61K  CONST_22  CAH  CAF  CAX  N8    180.00   0.0  0
 61K  CONST_23  CAI  CAG  CAX  N8    180.00   0.0  0
 61K  CONST_24  CAW  CAY  CAJ  CAK   180.00   0.0  0
 61K  CONST_25  CAP  CAZ  N2   CAL   180.00   0.0  0
 61K  CONST_26  CBE  CAN  CAY  CAW   180.00   0.0  0
 61K  CONST_27  CBD  N4   CBB  OAC   180.00   0.0  0
 61K  CONST_28  HAM  CAM  CAZ  N2    180.00   0.0  0
 61K  CONST_29  HN1  N1   CAL  N2    180.00   0.0  0
 61K  CONST_30  HAK  CAK  CBD  N4      0.00   0.0  0
 61K  CONST_31  HAG  CAG  CAX  CAF   180.00   0.0  0
 61K  CONST_32  HAF  CAF  CAX  CAG   180.00   0.0  0
 61K  CONST_33  HAI  CAI  CBA  CAH   180.00   0.0  0
 61K  CONST_34  HAH  CAH  CBA  CAI   180.00   0.0  0
 61K  CONST_35  HAN  CAN  CAY  CAJ   180.00   0.0  0
 61K  CONST_36  HAL  CAL  N1   CAM   180.00   0.0  0
 61K  CONST_37  HAJ  CAJ  CAY  CAN   180.00   0.0  0
 61K  CONST_38  HN4  N4   CBB  CBC   180.00   0.0  0
 61K  CONST_39  CAF  CAX  N8   N5    180.00   0.0  0
 61K  CONST_40  CAG  CAX  N8   N5      0.00   0.0  0
 61K  CONST_41  CBC  N5   N8   CAX   180.00   0.0  0
 61K  CONST_42  HN8  N8   CAX  CAF     0.00   0.0  0
 61K  CONST_43  CAY  CAW  N3   CAO   180.00   0.0  0
 61K  CONST_44  HN3  N3   CAW  CAY     0.00   0.0  0
 61K  CONST_45  CAO  N3   CAW  OAB     0.00   0.0  0
 61K  Var_01    CAO  CAP  CAZ  N2    -68.32  30.0  1
 61K  Var_02    CAJ  CAY  CAW  N3    -28.02  30.0  2
 61K  Var_03    CAH  CBA  S1   N6    108.10  30.0  2
 61K  Var_04    CBB  CBC  N5   N8      0.04  30.0  2
 61K  Var_05    CAZ  CAP  CAO  N3    179.16  30.0  3
 61K  Var_06    HN6  N6   S1   CBA   -73.22  30.0  3
 61K  Var_07    CAW  N3   CAO  CAP  -173.11  30.0  1

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
 61K  plan-1  N1   0.020
 61K  plan-1  N2   0.020
 61K  plan-1  CAL  0.020
 61K  plan-1  CAM  0.020
 61K  plan-1  CAZ  0.020
 61K  plan-1  HAL  0.020
 61K  plan-1  HAM  0.020
 61K  plan-1  HN1  0.020
 61K  plan-1  CAP  0.020
 61K  plan-2  S1   0.020
 61K  plan-2  N8   0.020
 61K  plan-2  CAF  0.020
 61K  plan-2  CAG  0.020
 61K  plan-2  CAH  0.020
 61K  plan-2  CAI  0.020
 61K  plan-2  CAX  0.020
 61K  plan-2  CBA  0.020
 61K  plan-2  HAF  0.020
 61K  plan-2  HAG  0.020
 61K  plan-2  HAH  0.020
 61K  plan-2  HAI  0.020
 61K  plan-3  N4   0.020
 61K  plan-3  N5   0.020
 61K  plan-3  OAC  0.020
 61K  plan-3  CAJ  0.020
 61K  plan-3  CAK  0.020
 61K  plan-3  CAN  0.020
 61K  plan-3  CAW  0.020
 61K  plan-3  CAY  0.020
 61K  plan-3  CBB  0.020
 61K  plan-3  CBC  0.020
 61K  plan-3  CBD  0.020
 61K  plan-3  CBE  0.020
 61K  plan-3  HN4  0.020
 61K  plan-3  HAJ  0.020
 61K  plan-3  HAK  0.020
 61K  plan-3  HAN  0.020
 61K  plan-4  N3   0.020
 61K  plan-4  OAB  0.020
 61K  plan-4  CAO  0.020
 61K  plan-4  CAW  0.020
 61K  plan-4  CAY  0.020
 61K  plan-4  HN3  0.020
 61K  plan-5  N5   0.020
 61K  plan-5  N8   0.020
 61K  plan-5  CAX  0.020
 61K  plan-5  HN8  0.020

