# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 18:59:41 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: 2-methylpropyl (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)COC(=O)c1ccc2NC(=O)\C(=N/Nc3ccc(cc3)[S](N)(=O)=O)c2c1
#
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
 62K  62K  '2-methylpropyl (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylate'  ligand  49  29  .  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_62K
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
 62K  N1    N  N     0  -0.164  -0.6710   1.1776  -0.0809
 62K  S1    S  S     0   1.361  -6.7263  -1.6916   0.1682
 62K  N2    N  NH1   0  -0.570  -1.8774   1.6747  -0.0688
 62K  N3    N  NC2   0  -0.887  -7.2807  -1.6103  -1.3866
 62K  N5    N  NR15  0  -0.766   1.7183   3.7678  -0.0941
 62K  CAA   C  CH3   0  -0.653   8.1855  -1.5046   1.2630
 62K  CAB   C  CH3   0  -0.660   8.6298  -3.3884  -0.3381
 62K  OAD   O  O     0  -0.455   3.6845  -2.2148  -0.2531
 62K  OAF   O  OS    0  -0.669  -7.7246  -1.0039   0.9751
 62K  OAG   O  OS    0  -0.654  -6.3332  -3.0397   0.5583
 62K  CAH   C  CR16  0  -0.330  -4.2446   1.4508  -0.0300
 62K  CAI   C  CR16  0  -0.307  -2.8721  -0.5407   0.0215
 62K  CAJ   C  CR16  0  -0.206  -5.3823   0.6745   0.0199
 62K  CAK   C  CR16  0  -0.223  -4.0162  -1.3154   0.0743
 62K  CAL   C  CR16  0  -0.276   4.4947   1.3211  -0.1330
 62K  CAM   C  CR16  0  -0.281   3.9131   2.5816  -0.1155
 62K  CAN   C  CR16  0  -0.341   2.3247   0.2480  -0.1328
 62K  CAO   C  CH2   0  -0.145   6.3653  -2.3960  -0.2394
 62K  OAS   O  O2    0  -0.465   5.6480  -1.1591  -0.1512
 62K  CAU   C  CR6   0   0.425  -2.9824   0.8493  -0.0280
 62K  CAV   C  CR6   0  -0.101   3.7190   0.1580  -0.1443
 62K  CAW   C  CR6   0  -0.233  -5.2659  -0.7107   0.0733
 62K  CAX   C  CR5   0   0.536   0.3959   3.4324  -0.0915
 62K  CAY   C  CR5   0   0.023   0.3605   1.9442  -0.0963
 62K  CAZ   C  CR56  0   0.399   2.5335   2.6508  -0.1065
 62K  CBA   C  CR56  0   0.060   1.7394   1.4953  -0.1109
 62K  CBB   C  CH1   0  -0.288   7.8474  -2.1005  -0.0992
 62K  HN2   H  HNH1  0   0.425  -2.0163   2.6815  -0.0763
 62K  HN3   H  HNC2  0   0.414  -6.7359  -2.1769  -2.0287
 62K  HN3A  H  HNC2  0   0.418  -8.2630  -1.8631  -1.4452
 62K  HN5   H  HNR5  0   0.424   2.0499   4.7213  -0.0937
 62K  HAA   H  HCH3  0   0.233   7.6563  -0.5703   1.4519
 62K  HAAA  H  HCH3  0   0.216   7.9312  -2.2028   2.0645
 62K  HAAB  H  HCH3  0   0.231   9.2538  -1.2965   1.3352
 62K  HAB   H  HCH3  0   0.220   8.3847  -4.1444   0.4115
 62K  HABA  H  HCH3  0   0.231   8.4216  -3.8127  -1.3216
 62K  HABB  H  HCH3  0   0.237   9.7026  -3.2028  -0.2777
 62K  HAH   H  HCR6  0   0.288  -4.3321   2.5294  -0.0655
 62K  HAI   H  HCR6  0   0.288  -1.9017  -1.0153   0.0261
 62K  HAJ   H  HCR6  0   0.289  -6.3515   1.1548   0.0211
 62K  HAK   H  HCR6  0   0.286  -3.9211  -2.3914   0.1198
 62K  HAL   H  HCR6  0   0.271   5.5733   1.2548  -0.1429
 62K  HAM   H  HCR6  0   0.281   4.5265   3.4721  -0.1114
 62K  HAN   H  HCR6  0   0.263   1.7129  -0.6445  -0.1425
 62K  HAO   H  HCH2  0   0.227   6.0343  -3.0781   0.5494
 62K  HAOA  H  HCH2  0   0.241   6.1536  -2.8655  -1.2037
 62K  HBB   H  HCH1  0   0.234   8.1251  -1.3827  -0.8785
 62K  OAE   O  O     0  -0.455  -0.5514   4.1986  -0.0841
 62K  CAT   C  C     0   0.606   4.3268  -1.1924  -0.1866

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
 62K  CAY  N1    double    1.285  0.020  1.285
 62K  N1   N2    single    1.305  0.020  1.305
 62K  CAW  S1    single    1.762  0.020  1.762
 62K  OAG  S1    double    1.457  0.020  1.457
 62K  S1   OAF   double    1.456  0.020  1.456
 62K  S1   N3    single    1.653  0.020  1.653
 62K  N2   CAU   single    1.380  0.020  1.380
 62K  N2   HN2   single    0.860  0.020  1.020
 62K  N3   HN3   single    0.890  0.020  1.040
 62K  N3   HN3A  single    0.890  0.020  1.040
 62K  N5   CAZ   single    1.383  0.020  1.383
 62K  N5   CAX   single    1.364  0.020  1.364
 62K  N5   HN5   single    0.860  0.020  1.020
 62K  CAA  CBB   single    1.525  0.020  1.525
 62K  CAA  HAA   single    0.970  0.020  1.090
 62K  CAA  HAAA  single    0.970  0.020  1.090
 62K  CAA  HAAB  single    0.970  0.020  1.090
 62K  CBB  CAB   single    1.526  0.020  1.526
 62K  CAB  HAB   single    0.970  0.020  1.090
 62K  CAB  HABA  single    0.970  0.020  1.090
 62K  CAB  HABB  single    0.970  0.020  1.090
 62K  OAD  CAT   double    1.209  0.020  1.209
 62K  OAE  CAX   double    1.218  0.020  1.218
 62K  CAU  CAH   aromatic  1.398  0.020  1.398
 62K  CAH  CAJ   aromatic  1.378  0.020  1.378
 62K  CAH  HAH   single    0.930  0.020  1.080
 62K  CAU  CAI   aromatic  1.395  0.020  1.395
 62K  CAI  CAK   aromatic  1.383  0.020  1.383
 62K  CAI  HAI   single    0.930  0.020  1.080
 62K  CAJ  CAW   aromatic  1.391  0.020  1.391
 62K  CAJ  HAJ   single    0.930  0.020  1.080
 62K  CAK  CAW   aromatic  1.388  0.020  1.388
 62K  CAK  HAK   single    0.930  0.020  1.080
 62K  CAM  CAL   aromatic  1.388  0.020  1.388
 62K  CAL  CAV   aromatic  1.398  0.020  1.398
 62K  CAL  HAL   single    0.930  0.020  1.080
 62K  CAM  CAZ   aromatic  1.381  0.020  1.381
 62K  CAM  HAM   single    0.930  0.020  1.080
 62K  CBA  CAN   aromatic  1.378  0.020  1.378
 62K  CAV  CAN   aromatic  1.397  0.020  1.397
 62K  CAN  HAN   single    0.930  0.020  1.080
 62K  OAS  CAO   single    1.433  0.020  1.433
 62K  CAO  CBB   single    1.518  0.020  1.518
 62K  CAO  HAO   single    0.970  0.020  1.090
 62K  CAO  HAOA  single    0.970  0.020  1.090
 62K  CAT  OAS   single    1.322  0.020  1.322
 62K  CAV  CAT   single    1.482  0.020  1.482
 62K  CAX  CAY   single    1.489  0.020  1.489
 62K  CBA  CAY   single    1.450  0.020  1.450
 62K  CAZ  CBA   aromatic  1.402  0.020  1.402
 62K  CBB  HBB   single    0.970  0.020  1.090

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
 62K  CAY   N1   N2    120.99  3.000
 62K  CAW   S1   OAG   107.81  3.000
 62K  OAG   S1   OAF   118.26  3.000
 62K  CAW   S1   OAF   109.58  3.000
 62K  OAF   S1   N3    105.55  3.000
 62K  OAG   S1   N3    112.82  3.000
 62K  CAW   S1   N3    101.53  3.000
 62K  HN2   N2   CAU   118.90  3.000
 62K  HN2   N2   N1    120.25  3.000
 62K  CAU   N2   N1    120.85  3.000
 62K  HN3A  N3   HN3   110.09  3.000
 62K  HN3A  N3   S1    111.49  3.000
 62K  HN3   N3   S1    112.81  3.000
 62K  HN5   N5   CAZ   124.70  3.000
 62K  HN5   N5   CAX   123.41  3.000
 62K  CAZ   N5   CAX   111.89  3.000
 62K  HAAB  CAA  HAAA  107.53  3.000
 62K  HAAB  CAA  HAA   107.48  3.000
 62K  HAAA  CAA  HAA   107.91  3.000
 62K  HAAB  CAA  CBB   110.54  3.000
 62K  HAAA  CAA  CBB   110.73  3.000
 62K  HAA   CAA  CBB   112.46  3.000
 62K  HABB  CAB  HABA  107.68  3.000
 62K  HABB  CAB  HAB   107.49  3.000
 62K  HABA  CAB  HAB   107.85  3.000
 62K  HABB  CAB  CBB   110.62  3.000
 62K  HABA  CAB  CBB   111.81  3.000
 62K  HAB   CAB  CBB   111.20  3.000
 62K  HAH   CAH  CAU   120.11  3.000
 62K  HAH   CAH  CAJ   119.71  3.000
 62K  CAU   CAH  CAJ   120.19  3.000
 62K  HAI   CAI  CAU   120.59  3.000
 62K  HAI   CAI  CAK   119.80  3.000
 62K  CAU   CAI  CAK   119.61  3.000
 62K  HAJ   CAJ  CAW   121.13  3.000
 62K  HAJ   CAJ  CAH   119.32  3.000
 62K  CAW   CAJ  CAH   119.55  3.000
 62K  HAK   CAK  CAW   120.85  3.000
 62K  HAK   CAK  CAI   119.10  3.000
 62K  CAW   CAK  CAI   120.05  3.000
 62K  HAL   CAL  CAV   120.18  3.000
 62K  HAL   CAL  CAM   118.29  3.000
 62K  CAV   CAL  CAM   121.53  3.000
 62K  HAM   CAM  CAZ   121.69  3.000
 62K  HAM   CAM  CAL   120.67  3.000
 62K  CAZ   CAM  CAL   117.64  3.000
 62K  HAN   CAN  CBA   120.43  3.000
 62K  HAN   CAN  CAV   120.73  3.000
 62K  CBA   CAN  CAV   118.84  3.000
 62K  HAOA  CAO  HAO   108.04  3.000
 62K  HAOA  CAO  CBB   110.74  3.000
 62K  HAO   CAO  CBB   110.50  3.000
 62K  HAOA  CAO  OAS   109.16  3.000
 62K  HAO   CAO  OAS   110.02  3.000
 62K  CBB   CAO  OAS   108.37  3.000
 62K  CAT   OAS  CAO   118.49  3.000
 62K  CAI   CAU  CAH   120.00  3.000
 62K  CAI   CAU  N2    122.25  3.000
 62K  CAH   CAU  N2    117.74  3.000
 62K  CAT   CAV  CAN   117.93  3.000
 62K  CAT   CAV  CAL   122.07  3.000
 62K  CAN   CAV  CAL   120.00  3.000
 62K  CAK   CAW  CAJ   120.60  3.000
 62K  CAK   CAW  S1    120.24  3.000
 62K  CAJ   CAW  S1    119.16  3.000
 62K  CAY   CAX  OAE   127.60  3.000
 62K  CAY   CAX  N5    105.60  3.000
 62K  OAE   CAX  N5    126.80  3.000
 62K  CBA   CAY  CAX   106.67  3.000
 62K  CBA   CAY  N1    125.35  3.000
 62K  CAX   CAY  N1    127.98  3.000
 62K  CBA   CAZ  CAM   121.63  3.000
 62K  CBA   CAZ  N5    109.38  3.000
 62K  CAM   CAZ  N5    128.99  3.000
 62K  CAZ   CBA  CAY   106.46  3.000
 62K  CAZ   CBA  CAN   120.36  3.000
 62K  CAY   CBA  CAN   133.18  3.000
 62K  HBB   CBB  CAO   108.03  3.000
 62K  HBB   CBB  CAB   108.16  3.000
 62K  CAO   CBB  CAB   108.78  3.000
 62K  HBB   CBB  CAA   108.86  3.000
 62K  CAO   CBB  CAA   112.03  3.000
 62K  CAB   CBB  CAA   110.86  3.000
 62K  CAV   CAT  OAS   112.72  3.000
 62K  CAV   CAT  OAD   123.66  3.000
 62K  OAS   CAT  OAD   123.62  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
 62K  CONST_01  CAK  CAI  CAU  CAH     0.00   0.0  0
 62K  CONST_02  CAK  CAW  CAJ  CAH     0.00   0.0  0
 62K  CONST_03  CAJ  CAH  CAU  CAI     0.00   0.0  0
 62K  CONST_04  CAJ  CAW  CAK  CAI     0.00   0.0  0
 62K  CONST_05  CBA  CAZ  CAM  CAL     0.00   0.0  0
 62K  CONST_06  CBA  CAN  CAV  CAL     0.00   0.0  0
 62K  CONST_07  CAN  CAV  CAL  CAM     0.00   0.0  0
 62K  CONST_08  CAN  CBA  CAZ  CAM     0.00   0.0  0
 62K  CONST_09  CAW  CAJ  CAH  CAU     0.00   0.0  0
 62K  CONST_10  CAW  CAK  CAI  CAU     0.00   0.0  0
 62K  CONST_11  CAZ  CAM  CAL  CAV     0.00   0.0  0
 62K  CONST_12  CAZ  CBA  CAN  CAV     0.00   0.0  0
 62K  CONST_13  CAZ  N5   CAX  CAY     0.00   0.0  0
 62K  CONST_14  CAH  CAJ  CAW  S1    180.00   0.0  0
 62K  CONST_15  CAI  CAK  CAW  S1    180.00   0.0  0
 62K  CONST_16  CAJ  CAH  CAU  N2    180.00   0.0  0
 62K  CONST_17  CAK  CAI  CAU  N2    180.00   0.0  0
 62K  CONST_18  CAT  CAV  CAL  CAM   180.00   0.0  0
 62K  CONST_19  CBA  CAN  CAV  CAT   180.00   0.0  0
 62K  CONST_20  CAZ  N5   CAX  OAE   180.00   0.0  0
 62K  CONST_21  HAM  CAM  CAZ  N5      0.00   0.0  0
 62K  CONST_22  HAI  CAI  CAU  CAH   180.00   0.0  0
 62K  CONST_23  HAH  CAH  CAU  CAI   180.00   0.0  0
 62K  CONST_24  HAK  CAK  CAW  CAJ   180.00   0.0  0
 62K  CONST_25  HAJ  CAJ  CAW  CAK   180.00   0.0  0
 62K  CONST_26  HAN  CAN  CAV  CAL   180.00   0.0  0
 62K  CONST_27  HAL  CAL  CAV  CAN   180.00   0.0  0
 62K  CONST_28  HN5  N5   CAX  CAY   180.00   0.0  0
 62K  CONST_29  CAH  CAU  N2   N1    180.00   0.0  0
 62K  CONST_30  CAI  CAU  N2   N1      0.00   0.0  0
 62K  CONST_31  CAY  N1   N2   CAU   180.00   0.0  0
 62K  CONST_32  HN2  N2   CAU  CAH     0.00   0.0  0
 62K  Var_01    CAX  CAY  N1   N2      0.56  30.0  2
 62K  Var_02    CAJ  CAW  S1   N3     75.75  30.0  2
 62K  Var_03    CAL  CAV  CAT  OAD  -176.83  30.0  2
 62K  Var_04    CAV  CAT  OAS  CAO  -177.56  30.0  1
 62K  Var_05    HN3  N3   S1   CAW    74.22  30.0  3
 62K  Var_06    OAS  CAO  CBB  CAA    62.98  30.0  2
 62K  Var_07    CBB  CAO  OAS  CAT  -176.89  30.0  3
 62K  Var_08    HAB  CAB  CBB  CAA    61.06  30.0  3
 62K  Var_09    HAA  CAA  CBB  CAB   178.74  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
 62K  plan-1  S1   0.020
 62K  plan-1  N2   0.020
 62K  plan-1  CAH  0.020
 62K  plan-1  CAI  0.020
 62K  plan-1  CAJ  0.020
 62K  plan-1  CAK  0.020
 62K  plan-1  CAU  0.020
 62K  plan-1  CAW  0.020
 62K  plan-1  HAH  0.020
 62K  plan-1  HAI  0.020
 62K  plan-1  HAJ  0.020
 62K  plan-1  HAK  0.020
 62K  plan-2  N1   0.020
 62K  plan-2  N5   0.020
 62K  plan-2  CAL  0.020
 62K  plan-2  CAM  0.020
 62K  plan-2  CAN  0.020
 62K  plan-2  CAV  0.020
 62K  plan-2  CAX  0.020
 62K  plan-2  CAY  0.020
 62K  plan-2  CAZ  0.020
 62K  plan-2  CBA  0.020
 62K  plan-2  HN5  0.020
 62K  plan-2  HAL  0.020
 62K  plan-2  HAM  0.020
 62K  plan-2  HAN  0.020
 62K  plan-2  OAE  0.020
 62K  plan-2  CAT  0.020
 62K  plan-3  N1   0.020
 62K  plan-3  N2   0.020
 62K  plan-3  CAU  0.020
 62K  plan-3  HN2  0.020
 62K  plan-4  OAD  0.020
 62K  plan-4  OAS  0.020
 62K  plan-4  CAV  0.020
 62K  plan-4  CAT  0.020

