# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 13:14:44 2020
#   Inital geometry file: a 111 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(CN2C(=O)c3cccc4cc(cc(C2=O)c34)[S](O)(=O)=O)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
 VH1  VH1  'None                     '  ligand  40  27  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VH1
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
 VH1  CAJ   C  CR16   0  -0.294  -4.5277  -0.3340   0.0122
 VH1  CAH   C  CR16   0  -0.314  -5.3793   0.2210  -0.9277
 VH1  CAQ   C  CR6    0   0.295  -5.3983   1.6033  -1.1492
 VH1  NAA   N  NH2    0  -0.859  -6.2010   2.1572  -2.1222
 VH1  CAI   C  CR16   0  -0.314  -4.5402   2.4000  -0.3818
 VH1  CAK   C  CR16   0  -0.293  -3.6932   1.8308   0.5540
 VH1  CAR   C  CR6    0   0.107  -3.6607   0.4542   0.7677
 VH1  CAP   C  CH2    0  -0.429  -2.7321  -0.1563   1.7826
 VH1  NAZ   N  NR6    0  -0.603  -1.4509  -0.5936   1.2012
 VH1  CAU   C  CR6    0   0.578  -0.4335   0.3447   1.1195
 VH1  OAC   O  O      0  -0.428  -0.5961   1.4744   1.5309
 VH1  CAX   C  CR66   0  -0.131   0.8419  -0.0899   0.5208
 VH1  CAY   C  C      0   0.297   0.9869  -1.4102   0.0532
 VH1  CAO   C  CR16   0  -0.295   1.8842   0.7975   0.4196
 VH1  CAS   C  CR6    0  -0.206   3.1024   0.3958  -0.1558
 VH1  SBA   S  S      0   1.423   4.4546   1.5732  -0.2013
 VH1  OAF   O  OS     0  -0.736   5.4209   1.0329  -1.1696
 VH1  OAE   O  OS     0  -0.742   3.8368   2.8404  -0.6229
 VH1  OAD   O  OS    -1  -0.749   4.9553   1.5996   1.1819
 VH1  CAN   C  CR16   0  -0.323   3.2645  -0.8814  -0.6213
 VH1  CAV   C  CR66   0   0.139   2.2099  -1.8155  -0.5255
 VH1  CAL   C  CR16   0  -0.303   2.3369  -3.1434  -0.9870
 VH1  CAG   C  CR16   0  -0.248   1.2911  -4.0226  -0.8745
 VH1  CAM   C  CR16   0  -0.292   0.0770  -3.6124  -0.3023
 VH1  CAW   C  CR66   0  -0.138  -0.0776  -2.3239   0.1556
 VH1  CAT   C  CR6    0   0.573  -1.3584  -1.9023   0.7497
 VH1  OAB   O  O      0  -0.432  -2.3002  -2.6617   0.8469
 VH1  HAJ   H  HCR6   0   0.248  -4.5488  -1.4060   0.1632
 VH1  HAH   H  HCR6   0   0.253  -6.0436  -0.4218  -1.4936
 VH1  HAA1  H  HNH2   0   0.378  -7.0032   1.6109  -2.3917
 VH1  HAA2  H  HNH2   0   0.378  -6.4378   3.1278  -1.9941
 VH1  HAI   H  HCR6   0   0.253  -4.5400   3.4750  -0.5213
 VH1  HAK   H  HCR6   0   0.249  -3.0470   2.4791   1.1315
 VH1  HAP1  H  HCH2   0   0.283  -2.5069   0.5545   2.5734
 VH1  HAP2  H  HCH2   0   0.283  -3.1873  -1.0234   2.2537
 VH1  HAO   H  HCR6   0   0.281   1.7621   1.8129   0.7734
 VH1  HAN   H  HCR6   0   0.281   4.2002  -1.1917  -1.0695
 VH1  HAL   H  HCR6   0   0.278   3.2728  -3.4605  -1.4293
 VH1  HAG   H  HCR6   0   0.276   1.3953  -5.0393  -1.2276
 VH1  HAM   H  HCR6   0   0.277  -0.7398  -4.3168  -0.2240

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
 VH1  CAJ  CAH   aromatic  1.384  0.020  1.384
 VH1  CAJ  CAR   aromatic  1.394  0.020  1.394
 VH1  CAH  CAQ   aromatic  1.400  0.020  1.400
 VH1  CAQ  NAA   single    1.378  0.020  1.378
 VH1  CAQ  CAI   aromatic  1.400  0.020  1.400
 VH1  CAI  CAK   aromatic  1.385  0.020  1.385
 VH1  CAK  CAR   aromatic  1.393  0.020  1.393
 VH1  CAR  CAP   single    1.505  0.020  1.505
 VH1  CAP  NAZ   single    1.473  0.020  1.473
 VH1  NAZ  CAU   single    1.386  0.020  1.386
 VH1  NAZ  CAT   single    1.387  0.020  1.387
 VH1  CAU  OAC   double    1.213  0.020  1.213
 VH1  CAU  CAX   single    1.474  0.020  1.474
 VH1  CAX  CAY   aromatic  1.408  0.020  1.408
 VH1  CAX  CAO   aromatic  1.373  0.020  1.373
 VH1  CAY  CAV   aromatic  1.412  0.020  1.412
 VH1  CAY  CAW   aromatic  1.407  0.020  1.407
 VH1  CAO  CAS   aromatic  1.406  0.020  1.406
 VH1  CAS  SBA   single    1.794  0.020  1.794
 VH1  CAS  CAN   aromatic  1.369  0.020  1.369
 VH1  SBA  OAF   deloc     1.471  0.020  1.471
 VH1  SBA  OAE   deloc     1.471  0.020  1.471
 VH1  SBA  OAD   deloc     1.471  0.020  1.471
 VH1  CAN  CAV   aromatic  1.412  0.020  1.412
 VH1  CAV  CAL   aromatic  1.412  0.020  1.412
 VH1  CAL  CAG   aromatic  1.371  0.020  1.371
 VH1  CAG  CAM   aromatic  1.404  0.020  1.404
 VH1  CAM  CAW   aromatic  1.376  0.020  1.376
 VH1  CAW  CAT   single    1.473  0.020  1.473
 VH1  CAT  OAB   double    1.214  0.020  1.214
 VH1  CAJ  HAJ   single    0.930  0.020  1.080
 VH1  CAH  HAH   single    0.930  0.020  1.080
 VH1  NAA  HAA1  single    0.890  0.020  1.040
 VH1  NAA  HAA2  single    0.890  0.020  1.040
 VH1  CAI  HAI   single    0.930  0.020  1.080
 VH1  CAK  HAK   single    0.930  0.020  1.080
 VH1  CAP  HAP1  single    0.970  0.020  1.090
 VH1  CAP  HAP2  single    0.970  0.020  1.090
 VH1  CAO  HAO   single    0.930  0.020  1.080
 VH1  CAN  HAN   single    0.930  0.020  1.080
 VH1  CAL  HAL   single    0.930  0.020  1.080
 VH1  CAG  HAG   single    0.930  0.020  1.080
 VH1  CAM  HAM   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
 VH1  HAJ   CAJ  CAR   119.75  3.000
 VH1  HAJ   CAJ  CAH   118.66  3.000
 VH1  CAR   CAJ  CAH   121.58  3.000
 VH1  HAH   CAH  CAQ   119.64  3.000
 VH1  HAH   CAH  CAJ   119.58  3.000
 VH1  CAQ   CAH  CAJ   120.77  3.000
 VH1  CAI   CAQ  NAA   121.03  3.000
 VH1  CAI   CAQ  CAH   117.82  3.000
 VH1  NAA   CAQ  CAH   121.11  3.000
 VH1  HAA2  NAA  HAA1  111.69  3.000
 VH1  HAA2  NAA  CAQ   115.76  3.000
 VH1  HAA1  NAA  CAQ   115.78  3.000
 VH1  HAI   CAI  CAK   119.64  3.000
 VH1  HAI   CAI  CAQ   119.60  3.000
 VH1  CAK   CAI  CAQ   120.77  3.000
 VH1  HAK   CAK  CAR   119.74  3.000
 VH1  HAK   CAK  CAI   118.66  3.000
 VH1  CAR   CAK  CAI   121.60  3.000
 VH1  CAP   CAR  CAK   121.23  3.000
 VH1  CAP   CAR  CAJ   121.32  3.000
 VH1  CAK   CAR  CAJ   117.44  3.000
 VH1  HAP2  CAP  HAP1  107.05  3.000
 VH1  HAP2  CAP  NAZ   107.37  3.000
 VH1  HAP1  CAP  NAZ   107.52  3.000
 VH1  HAP2  CAP  CAR   110.95  3.000
 VH1  HAP1  CAP  CAR   110.69  3.000
 VH1  NAZ   CAP  CAR   113.01  3.000
 VH1  CAT   NAZ  CAU   124.76  3.000
 VH1  CAT   NAZ  CAP   117.80  3.000
 VH1  CAU   NAZ  CAP   117.42  3.000
 VH1  CAX   CAU  OAC   121.87  3.000
 VH1  CAX   CAU  NAZ   117.34  3.000
 VH1  OAC   CAU  NAZ   120.78  3.000
 VH1  CAO   CAX  CAY   120.23  3.000
 VH1  CAO   CAX  CAU   119.75  3.000
 VH1  CAY   CAX  CAU   120.02  3.000
 VH1  CAW   CAY  CAV   119.91  3.000
 VH1  CAW   CAY  CAX   120.46  3.000
 VH1  CAV   CAY  CAX   119.62  3.000
 VH1  HAO   CAO  CAS   119.98  3.000
 VH1  HAO   CAO  CAX   119.79  3.000
 VH1  CAS   CAO  CAX   120.23  3.000
 VH1  CAN   CAS  SBA   120.97  3.000
 VH1  CAN   CAS  CAO   120.55  3.000
 VH1  SBA   CAS  CAO   118.43  3.000
 VH1  OAD   SBA  OAE   113.38  3.000
 VH1  OAD   SBA  OAF   113.70  3.000
 VH1  OAE   SBA  OAF   113.80  3.000
 VH1  OAD   SBA  CAS   104.15  3.000
 VH1  OAE   SBA  CAS   104.84  3.000
 VH1  OAF   SBA  CAS   105.71  3.000
 VH1  HAN   CAN  CAV   118.94  3.000
 VH1  HAN   CAN  CAS   120.69  3.000
 VH1  CAV   CAN  CAS   120.38  3.000
 VH1  CAL   CAV  CAN   122.21  3.000
 VH1  CAL   CAV  CAY   118.80  3.000
 VH1  CAN   CAV  CAY   118.99  3.000
 VH1  HAL   CAL  CAG   120.34  3.000
 VH1  HAL   CAL  CAV   119.13  3.000
 VH1  CAG   CAL  CAV   120.53  3.000
 VH1  HAG   CAG  CAM   119.42  3.000
 VH1  HAG   CAG  CAL   120.19  3.000
 VH1  CAM   CAG  CAL   120.39  3.000
 VH1  HAM   CAM  CAW   120.06  3.000
 VH1  HAM   CAM  CAG   119.51  3.000
 VH1  CAW   CAM  CAG   120.43  3.000
 VH1  CAT   CAW  CAM   119.98  3.000
 VH1  CAT   CAW  CAY   120.08  3.000
 VH1  CAM   CAW  CAY   119.94  3.000
 VH1  OAB   CAT  CAW   121.85  3.000
 VH1  OAB   CAT  NAZ   120.82  3.000
 VH1  CAW   CAT  NAZ   117.33  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
 VH1  CONST_01  CAI  CAQ  CAH  CAJ     0.00   0.0  0
 VH1  CONST_02  CAI  CAK  CAR  CAJ     0.00   0.0  0
 VH1  CONST_03  CAK  CAR  CAJ  CAH     0.00   0.0  0
 VH1  CONST_04  CAK  CAI  CAQ  CAH     0.00   0.0  0
 VH1  CONST_05  CAR  CAJ  CAH  CAQ     0.00   0.0  0
 VH1  CONST_06  CAR  CAK  CAI  CAQ     0.00   0.0  0
 VH1  CONST_07  CAN  CAV  CAY  CAX     0.00   0.0  0
 VH1  CONST_08  CAL  CAV  CAY  CAX   180.00   0.0  0
 VH1  CONST_09  CAM  CAW  CAY  CAX   180.00   0.0  0
 VH1  CONST_10  CAN  CAS  CAO  CAX     0.00   0.0  0
 VH1  CONST_11  CAS  CAO  CAX  CAY     0.00   0.0  0
 VH1  CONST_12  CAS  CAN  CAV  CAY     0.00   0.0  0
 VH1  CONST_13  CAG  CAL  CAV  CAY     0.00   0.0  0
 VH1  CONST_14  CAG  CAM  CAW  CAY     0.00   0.0  0
 VH1  CONST_15  CAV  CAY  CAX  CAO     0.00   0.0  0
 VH1  CONST_16  CAW  CAY  CAX  CAO   180.00   0.0  0
 VH1  CONST_17  CAV  CAN  CAS  CAO     0.00   0.0  0
 VH1  CONST_18  CAL  CAV  CAN  CAS   180.00   0.0  0
 VH1  CONST_19  CAW  CAY  CAV  CAN   180.00   0.0  0
 VH1  CONST_20  CAG  CAL  CAV  CAN   180.00   0.0  0
 VH1  CONST_21  CAM  CAW  CAY  CAV     0.00   0.0  0
 VH1  CONST_22  CAM  CAG  CAL  CAV     0.00   0.0  0
 VH1  CONST_23  CAW  CAY  CAV  CAL     0.00   0.0  0
 VH1  CONST_24  CAW  CAM  CAG  CAL     0.00   0.0  0
 VH1  CONST_25  CAT  NAZ  CAU  CAX     0.00   0.0  0
 VH1  CONST_26  NAA  CAQ  CAH  CAJ   180.00   0.0  0
 VH1  CONST_27  CAP  CAR  CAJ  CAH   180.00   0.0  0
 VH1  CONST_28  CAK  CAI  CAQ  NAA   180.00   0.0  0
 VH1  CONST_29  CAP  CAR  CAK  CAI   180.00   0.0  0
 VH1  CONST_30  SBA  CAS  CAO  CAX   180.00   0.0  0
 VH1  CONST_31  CAV  CAN  CAS  SBA   180.00   0.0  0
 VH1  CONST_32  CAX  CAU  NAZ  CAP   180.00   0.0  0
 VH1  CONST_33  CAT  NAZ  CAU  OAC   180.00   0.0  0
 VH1  CONST_34  HAK  CAK  CAR  CAJ   180.00   0.0  0
 VH1  CONST_35  HAI  CAI  CAQ  CAH   180.00   0.0  0
 VH1  CONST_36  HAJ  CAJ  CAH  CAQ   180.00   0.0  0
 VH1  CONST_37  HAH  CAH  CAQ  CAI   180.00   0.0  0
 VH1  CONST_38  HAO  CAO  CAX  CAU     0.00   0.0  0
 VH1  CONST_39  HAN  CAN  CAV  CAY   180.00   0.0  0
 VH1  CONST_40  HAL  CAL  CAV  CAY   180.00   0.0  0
 VH1  CONST_41  HAM  CAM  CAW  CAY   180.00   0.0  0
 VH1  CONST_42  HAG  CAG  CAL  CAV   180.00   0.0  0
 VH1  CONST_43  OAC  CAU  NAZ  CAP     0.00   0.0  0
 VH1  Var_01    NAZ  CAP  CAR  CAJ    86.79  30.0  2
 VH1  Var_02    CAU  NAZ  CAP  CAR    87.09  30.0  3
 VH1  Var_03    OAF  SBA  CAS  CAO  -164.25  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
 VH1  plan-1  CAJ   0.020
 VH1  plan-1  CAH   0.020
 VH1  plan-1  CAQ   0.020
 VH1  plan-1  NAA   0.020
 VH1  plan-1  CAI   0.020
 VH1  plan-1  CAK   0.020
 VH1  plan-1  CAR   0.020
 VH1  plan-1  CAP   0.020
 VH1  plan-1  HAJ   0.020
 VH1  plan-1  HAH   0.020
 VH1  plan-1  HAI   0.020
 VH1  plan-1  HAK   0.020
 VH1  plan-2  CAP   0.020
 VH1  plan-2  NAZ   0.020
 VH1  plan-2  CAU   0.020
 VH1  plan-2  OAC   0.020
 VH1  plan-2  CAX   0.020
 VH1  plan-2  CAY   0.020
 VH1  plan-2  CAO   0.020
 VH1  plan-2  CAS   0.020
 VH1  plan-2  SBA   0.020
 VH1  plan-2  CAN   0.020
 VH1  plan-2  CAV   0.020
 VH1  plan-2  CAL   0.020
 VH1  plan-2  CAG   0.020
 VH1  plan-2  CAM   0.020
 VH1  plan-2  CAW   0.020
 VH1  plan-2  CAT   0.020
 VH1  plan-2  OAB   0.020
 VH1  plan-2  HAO   0.020
 VH1  plan-2  HAN   0.020
 VH1  plan-2  HAL   0.020
 VH1  plan-2  HAG   0.020
 VH1  plan-2  HAM   0.020
 VH1  plan-3  CAQ   0.020
 VH1  plan-3  NAA   0.020
 VH1  plan-3  HAA1  0.020
 VH1  plan-3  HAA2  0.020

