# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 17:53:25 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(=O)c1[nH]c2ccc(cc2c1c3ccccc3)[S](N)(=O)=O
#
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
 TUO  TUO  2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide  ligand  37  23  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TUO
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
 TUO  CAE   C  CR16  0  -0.307  -2.5583  -1.7998   0.8527
 TUO  CAA   C  CR16  0  -0.244  -2.9377  -3.1306   0.9371
 TUO  CAB   C  CR16  0  -0.266  -2.3698  -4.0753   0.0911
 TUO  CAC   C  CR16  0  -0.243  -1.4208  -3.6772  -0.8405
 TUO  CAG   C  CR16  0  -0.320  -1.0443  -2.3440  -0.9280
 TUO  CAF   C  CR6   0   0.042  -1.6102  -1.3874  -0.0844
 TUO  CAN   C  CR5   0   0.019  -1.1860   0.0139  -0.1644
 TUO  CAM   C  CR56  0   0.084   0.1671   0.4832  -0.1170
 TUO  CAL   C  CR16  0  -0.346   1.3988  -0.1596  -0.0128
 TUO  CAK   C  CR6   0  -0.221   2.5357   0.6240   0.0186
 TUO  SAJ   S  S     0   1.359   4.1003  -0.1821   0.1553
 TUO  OAS   O  OS    0  -0.654   5.0701   0.7949   0.6351
 TUO  OAD   O  OS    0  -0.670   3.9457  -1.4233   0.9019
 TUO  NAI   N  NC2   0  -0.888   4.3806  -0.6367  -1.4110
 TUO  CAT   C  CR16  0  -0.258   2.4885   2.0271  -0.0447
 TUO  CAU   C  CR16  0  -0.290   1.2783   2.6772  -0.1348
 TUO  CAV   C  CR56  0   0.369   0.1244   1.8945  -0.1577
 TUO  NAW   N  NR15  0  -0.735  -1.1802   2.2589  -0.2048
 TUO  CAO   C  CR5   0   0.174  -1.9718   1.1367  -0.2198
 TUO  CAP   C  C     0   0.480  -3.4517   1.2226  -0.3285
 TUO  OAH   O  O     0  -0.451  -4.0835   0.4247  -0.9941
 TUO  NAQ   N  NH1   0  -0.523  -3.9812   2.2509   0.3618
 TUO  NAR   N  NH2   0  -0.634  -5.3434   2.4880   0.3405
 TUO  HAE   H  HCR6  0   0.247  -2.9907  -1.0778   1.5341
 TUO  HAA   H  HCR6  0   0.257  -3.6732  -3.4321   1.6719
 TUO  HAB   H  HCR6  0   0.257  -2.6644  -5.1144   0.1595
 TUO  HAC   H  HCR6  0   0.258  -0.9744  -4.4035  -1.5072
 TUO  HAG   H  HCR6  0   0.255  -0.3178  -2.0443  -1.6736
 TUO  HAL   H  HCR6  0   0.279   1.4577  -1.2389   0.0453
 TUO  HNAI  H  HNC2  0   0.413   4.6380   0.1477  -2.0019
 TUO  HNAA  H  HNC2  0   0.417   5.0951  -1.3573  -1.4624
 TUO  HAT   H  HCR6  0   0.281   3.3996   2.6076  -0.0126
 TUO  HAU   H  HCR6  0   0.279   1.2300   3.7571  -0.1720
 TUO  HNAR  H  HNH2  0   0.374  -5.7223   2.3320   1.2661
 TUO  HNAW  H  HNR5  0   0.422  -1.5093   3.2015  -0.3466
 TUO  H13   H  HNH1  0   0.409  -3.4043   2.7616   1.0165
 TUO  H14   H  HNH2  0   0.377  -5.4985   3.4598   0.1071

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
 TUO  CAE  CAF   aromatic  1.395  0.020  1.395
 TUO  CAE  HAE   single    0.930  0.020  1.080
 TUO  CAA  CAE   aromatic  1.386  0.020  1.386
 TUO  CAA  CAB   aromatic  1.389  0.020  1.389
 TUO  CAA  HAA   single    0.930  0.020  1.080
 TUO  CAB  CAC   aromatic  1.388  0.020  1.388
 TUO  CAB  HAB   single    0.930  0.020  1.080
 TUO  CAC  CAG   aromatic  1.388  0.020  1.388
 TUO  CAC  HAC   single    0.930  0.020  1.080
 TUO  CAG  HAG   single    0.930  0.020  1.080
 TUO  CAF  CAG   aromatic  1.395  0.020  1.395
 TUO  CAF  CAN   single    1.466  0.020  1.466
 TUO  CAN  CAM   aromatic  1.433  0.020  1.433
 TUO  CAM  CAV   aromatic  1.412  0.020  1.412
 TUO  CAM  CAL   aromatic  1.393  0.020  1.393
 TUO  CAL  CAK   aromatic  1.381  0.020  1.381
 TUO  CAL  HAL   single    0.930  0.020  1.080
 TUO  CAK  CAT   aromatic  1.405  0.020  1.405
 TUO  CAK  SAJ   single    1.765  0.020  1.765
 TUO  SAJ  OAS   double    1.458  0.020  1.458
 TUO  OAD  SAJ   double    1.457  0.020  1.457
 TUO  NAI  SAJ   single    1.655  0.020  1.655
 TUO  NAI  HNAI  single    0.890  0.020  1.040
 TUO  NAI  HNAA  single    0.890  0.020  1.040
 TUO  CAT  HAT   single    0.930  0.020  1.080
 TUO  CAU  CAT   aromatic  1.377  0.020  1.377
 TUO  CAU  HAU   single    0.930  0.020  1.080
 TUO  CAV  CAU   aromatic  1.395  0.020  1.395
 TUO  NAW  CAV   aromatic  1.355  0.020  1.355
 TUO  NAW  HNAW  single    0.860  0.020  1.020
 TUO  CAO  CAN   aromatic  1.372  0.020  1.372
 TUO  CAO  NAW   aromatic  1.373  0.020  1.373
 TUO  CAP  CAO   single    1.486  0.020  1.486
 TUO  CAP  OAH   double    1.216  0.020  1.216
 TUO  NAQ  CAP   single    1.347  0.020  1.347
 TUO  NAR  NAQ   single    1.383  0.020  1.383
 TUO  NAR  HNAR  single    0.890  0.020  1.040
 TUO  NAQ  H13   single    0.860  0.020  1.020
 TUO  NAR  H14   single    0.890  0.020  1.040

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
 TUO  HAE   CAE  CAF   119.79  3.000
 TUO  HAE   CAE  CAA   119.50  3.000
 TUO  CAF   CAE  CAA   120.70  3.000
 TUO  HAA   CAA  CAB   120.11  3.000
 TUO  HAA   CAA  CAE   119.64  3.000
 TUO  CAB   CAA  CAE   120.25  3.000
 TUO  HAB   CAB  CAC   120.26  3.000
 TUO  HAB   CAB  CAA   120.21  3.000
 TUO  CAC   CAB  CAA   119.54  3.000
 TUO  HAC   CAC  CAG   119.59  3.000
 TUO  HAC   CAC  CAB   120.20  3.000
 TUO  CAG   CAC  CAB   120.21  3.000
 TUO  HAG   CAG  CAF   119.90  3.000
 TUO  CAF   CAG  CAC   120.69  3.000
 TUO  HAG   CAG  CAC   119.40  3.000
 TUO  CAN   CAF  CAG   120.32  3.000
 TUO  CAN   CAF  CAE   121.04  3.000
 TUO  CAG   CAF  CAE   118.62  3.000
 TUO  CAO   CAN  CAM   105.91  3.000
 TUO  CAO   CAN  CAF   128.23  3.000
 TUO  CAM   CAN  CAF   125.76  3.000
 TUO  CAV   CAM  CAL   119.33  3.000
 TUO  CAL   CAM  CAN   133.33  3.000
 TUO  CAV   CAM  CAN   107.32  3.000
 TUO  HAL   CAL  CAK   121.31  3.000
 TUO  HAL   CAL  CAM   120.81  3.000
 TUO  CAK   CAL  CAM   117.89  3.000
 TUO  CAT   CAK  SAJ   119.28  3.000
 TUO  SAJ   CAK  CAL   118.18  3.000
 TUO  CAT   CAK  CAL   122.53  3.000
 TUO  NAI   SAJ  OAD   105.60  3.000
 TUO  NAI   SAJ  OAS   112.52  3.000
 TUO  OAD   SAJ  OAS   118.23  3.000
 TUO  NAI   SAJ  CAK   101.67  3.000
 TUO  OAD   SAJ  CAK   109.55  3.000
 TUO  OAS   SAJ  CAK   108.01  3.000
 TUO  HNAA  NAI  HNAI  109.88  3.000
 TUO  HNAA  NAI  SAJ   111.21  3.000
 TUO  HNAI  NAI  SAJ   112.43  3.000
 TUO  HAT   CAT  CAU   119.30  3.000
 TUO  CAU   CAT  CAK   120.26  3.000
 TUO  HAT   CAT  CAK   120.44  3.000
 TUO  HAU   CAU  CAV   121.53  3.000
 TUO  CAV   CAU  CAT   117.60  3.000
 TUO  HAU   CAU  CAT   120.86  3.000
 TUO  NAW   CAV  CAU   130.25  3.000
 TUO  NAW   CAV  CAM   107.38  3.000
 TUO  CAU   CAV  CAM   122.37  3.000
 TUO  HNAW  NAW  CAO   125.04  3.000
 TUO  CAO   NAW  CAV   109.60  3.000
 TUO  HNAW  NAW  CAV   124.77  3.000
 TUO  CAP   CAO  NAW   121.83  3.000
 TUO  CAP   CAO  CAN   128.37  3.000
 TUO  NAW   CAO  CAN   109.77  3.000
 TUO  NAQ   CAP  OAH   125.25  3.000
 TUO  NAQ   CAP  CAO   113.45  3.000
 TUO  OAH   CAP  CAO   121.29  3.000
 TUO  H13   NAQ  NAR   119.04  3.000
 TUO  H13   NAQ  CAP   119.55  3.000
 TUO  NAR   NAQ  CAP   120.68  3.000
 TUO  H14   NAR  HNAR  107.56  3.000
 TUO  H14   NAR  NAQ   108.63  3.000
 TUO  HNAR  NAR  NAQ   109.16  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
 TUO  CONST_01  CAC   CAG  CAF  CAE     0.00   0.0  0
 TUO  CONST_04  CAC   CAB  CAA  CAE     0.00   0.0  0
 TUO  CONST_05  CAG   CAF  CAE  CAA     0.00   0.0  0
 TUO  CONST_06  CAN   CAF  CAE  CAA   180.00   0.0  0
 TUO  CONST_07  CAG   CAC  CAB  CAA     0.00   0.0  0
 TUO  CONST_08  CAF   CAE  CAA  CAB     0.00   0.0  0
 TUO  CONST_09  CAF   CAG  CAC  CAB     0.00   0.0  0
 TUO  CONST_10  CAN   CAF  CAG  CAC   180.00   0.0  0
 TUO  CONST_13  CAV   CAM  CAN  CAF   180.00   0.0  0
 TUO  CONST_14  CAL   CAM  CAN  CAF     0.00   0.0  0
 TUO  CONST_15  NAW   CAO  CAN  CAF   180.00   0.0  0
 TUO  CONST_16  CAU   CAV  CAM  CAN   180.00   0.0  0
 TUO  CONST_17  NAW   CAV  CAM  CAN     0.00   0.0  0
 TUO  CONST_18  CAK   CAL  CAM  CAN   180.00   0.0  0
 TUO  CONST_19  CAV   NAW  CAO  CAN     0.00   0.0  0
 TUO  CONST_20  NAW   CAO  CAN  CAM     0.00   0.0  0
 TUO  CONST_21  CAT   CAU  CAV  CAM     0.00   0.0  0
 TUO  CONST_22  CAO   NAW  CAV  CAM     0.00   0.0  0
 TUO  CONST_23  CAT   CAK  CAL  CAM     0.00   0.0  0
 TUO  CONST_24  CAO   CAN  CAM  CAL   180.00   0.0  0
 TUO  CONST_25  CAU   CAV  CAM  CAL     0.00   0.0  0
 TUO  CONST_26  NAW   CAV  CAM  CAL   180.00   0.0  0
 TUO  CONST_27  CAU   CAT  CAK  CAL     0.00   0.0  0
 TUO  CONST_28  CAV   CAM  CAL  CAK     0.00   0.0  0
 TUO  CONST_29  CAV   CAU  CAT  CAK     0.00   0.0  0
 TUO  CONST_30  NAW   CAV  CAU  CAT   180.00   0.0  0
 TUO  CONST_31  CAO   NAW  CAV  CAU   180.00   0.0  0
 TUO  CONST_32  CAO   CAN  CAM  CAV     0.00   0.0  0
 TUO  CONST_33  CAP   CAO  CAN  CAF     0.00   0.0  0
 TUO  CONST_34  CAP   CAO  CAN  CAM   180.00   0.0  0
 TUO  CONST_35  SAJ   CAK  CAL  CAM   180.00   0.0  0
 TUO  CONST_36  CAU   CAT  CAK  SAJ   180.00   0.0  0
 TUO  CONST_37  CAP   CAO  NAW  CAV   180.00   0.0  0
 TUO  CONST_38  HAG   CAG  CAF  CAE   180.00   0.0  0
 TUO  CONST_39  HAB   CAB  CAA  CAE   180.00   0.0  0
 TUO  CONST_40  HAC   CAC  CAB  CAA   180.00   0.0  0
 TUO  CONST_41  HAE   CAE  CAA  CAB   180.00   0.0  0
 TUO  CONST_42  HAA   CAA  CAB  CAC   180.00   0.0  0
 TUO  CONST_43  HAL   CAL  CAM  CAN     0.00   0.0  0
 TUO  CONST_44  HNAW  NAW  CAO  CAN   180.00   0.0  0
 TUO  CONST_45  HAU   CAU  CAV  CAM   180.00   0.0  0
 TUO  CONST_46  HAT   CAT  CAK  CAL   180.00   0.0  0
 TUO  CONST_47  NAR   NAQ  CAP  CAO   180.00   0.0  0
 TUO  CONST_48  H13   NAQ  CAP  CAO     0.00   0.0  0
 TUO  CONST_49  NAR   NAQ  CAP  OAH     0.00   0.0  0
 TUO  Var_01    OAH   CAP  CAO  CAN   -36.33  30.0  2
 TUO  Var_02    OAS   SAJ  CAK  CAL  -160.32  30.0  2
 TUO  Var_03    HNAI  NAI  SAJ  CAK    73.95  30.0  3
 TUO  Var_04    HNAR  NAR  NAQ  CAP   114.02  30.0  2

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
 TUO  plan-1  CAE   0.020
 TUO  plan-1  CAA   0.020
 TUO  plan-1  CAB   0.020
 TUO  plan-1  CAC   0.020
 TUO  plan-1  CAG   0.020
 TUO  plan-1  CAF   0.020
 TUO  plan-1  CAN   0.020
 TUO  plan-1  HAE   0.020
 TUO  plan-1  HAA   0.020
 TUO  plan-1  HAB   0.020
 TUO  plan-1  HAC   0.020
 TUO  plan-1  HAG   0.020
 TUO  plan-2  CAF   0.020
 TUO  plan-2  CAN   0.020
 TUO  plan-2  CAM   0.020
 TUO  plan-2  CAL   0.020
 TUO  plan-2  CAK   0.020
 TUO  plan-2  SAJ   0.020
 TUO  plan-2  CAT   0.020
 TUO  plan-2  CAU   0.020
 TUO  plan-2  CAV   0.020
 TUO  plan-2  NAW   0.020
 TUO  plan-2  CAO   0.020
 TUO  plan-2  CAP   0.020
 TUO  plan-2  HAL   0.020
 TUO  plan-2  HAT   0.020
 TUO  plan-2  HAU   0.020
 TUO  plan-2  HNAW  0.020
 TUO  plan-3  CAO   0.020
 TUO  plan-3  CAP   0.020
 TUO  plan-3  OAH   0.020
 TUO  plan-3  NAQ   0.020
 TUO  plan-3  NAR   0.020
 TUO  plan-3  H13   0.020

