# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 01:40:01 2022
#   Inital geometry file: a 114 line input string
#   Ligand name: N-[5-[(4-bromophenyl)methyl]-4-hydroxy-1,3-thiazol-2-yl]naphthalene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1nc(N[S](=O)(=O)c2cccc3ccccc23)sc1Cc4ccc(Br)cc4
#
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
 VH2  VH2  N-[5-[(4-bromophenyl)methyl]-4-hydroxy-1,3-thiazol-2-yl]naphthalene-1-sulfonamide  ligand  43  28  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VH2
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
 VH2  CBA   C   CR66  0   0.217   4.7703  -0.0470   0.1493
 VH2  CAP   C   CR16  0  -0.332   4.7286  -0.4563   1.5038
 VH2  CAG   C   CR16  0  -0.237   5.3510   0.2791   2.4772
 VH2  CAF   C   CR16  0  -0.255   6.0550   1.4555   2.1620
 VH2  CAN   C   CR16  0  -0.300   6.1234   1.8716   0.8625
 VH2  CAZ   C   CR66  0   0.093   5.4885   1.1398  -0.1669
 VH2  CAO   C   CR16  0  -0.285   5.5662   1.5863  -1.5064
 VH2  CAH   C   CR16  0  -0.257   4.9510   0.9027  -2.5149
 VH2  CAK   C   CR16  0  -0.220   4.2158  -0.2581  -2.2232
 VH2  CAW   C   CR6   0  -0.278   4.1347  -0.7192  -0.9361
 VH2  SBB   S   S     0   1.383   3.1780  -2.1848  -0.6838
 VH2  OAB   O   OS    0  -0.616   2.6510  -2.6234  -1.9579
 VH2  OAC   O   OS    0  -0.641   3.8970  -3.1360   0.1437
 VH2  NAR   N   NC1   0  -0.834   1.9183  -1.6728   0.2907
 VH2  CAV   C   CR5   0   0.347   1.0835  -0.6359  -0.0370
 VH2  SAS   S   S2    0   0.220   0.0372   0.0657   1.1421
 VH2  NAQ   N   N     0  -0.442   1.0453  -0.0916  -1.2058
 VH2  CAX   C   CR5   0   0.495   0.1535   0.9398  -1.2185
 VH2  OAA   O   OH1   0  -0.619  -0.0374   1.6247  -2.3507
 VH2  CAY   C   CR5   0  -0.274  -0.5060   1.2019  -0.0608
 VH2  CAE   C   CH2   0  -0.583  -1.5813   2.1950   0.2227
 VH2  CAU   C   CR6   0   0.139  -2.9372   1.5556   0.4030
 VH2  CAL   C   CR16  0  -0.320  -3.6522   1.7097   1.5837
 VH2  CAI   C   CR16  0  -0.211  -4.8997   1.1204   1.7526
 VH2  CAT   C   CR6   0  -0.126  -5.4323   0.3686   0.7187
 VH2  BR    BR  BR    0  -0.052  -7.1282  -0.4385   0.9309
 VH2  CAJ   C   CR16  0  -0.214  -4.7389   0.1971  -0.4727
 VH2  CAM   C   CR16  0  -0.273  -3.4956   0.7907  -0.6184
 VH2  HAP   H   HCR6  0   0.253   4.2245  -1.3629   1.7989
 VH2  HAG   H   HCR6  0   0.270   5.3027  -0.0559   3.5048
 VH2  HAF   H   HCR6  0   0.267   6.5405   2.0212   2.9457
 VH2  HAN   H   HCR6  0   0.266   6.6640   2.7724   0.5997
 VH2  HAO   H   HCR6  0   0.274   6.1228   2.4904  -1.7202
 VH2  HAH   H   HCR6  0   0.276   5.0113   1.2499  -3.5367
 VH2  HAK   H   HCR6  0   0.291   3.7083  -0.7729  -3.0256
 VH2  HAR   H   HNC1  0   0.450   1.8601  -2.1050   1.2041
 VH2  HAA   H   HOH1  0   0.478   0.5230   1.2563  -3.0440
 VH2  HAE1  H   HCH2  0   0.279  -1.3374   2.7879   1.1073
 VH2  HAE2  H   HCH2  0   0.286  -1.6204   2.9017  -0.6095
 VH2  HAL   H   HCR6  0   0.264  -3.2359   2.2973   2.3930
 VH2  HAM   H   HCR6  0   0.261  -2.9544   0.6535  -1.5474
 VH2  HAI   H   HCR6  0   0.279  -5.4351   1.2530   2.6832
 VH2  HAJ   H   HCR6  0   0.279  -5.1544  -0.3893  -1.2812

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
 VH2  CBA  CAP   aromatic  1.416  0.020  1.416
 VH2  CBA  CAZ   aromatic  1.423  0.020  1.423
 VH2  CBA  CAW   aromatic  1.426  0.020  1.426
 VH2  CAP  CAG   aromatic  1.370  0.020  1.370
 VH2  CAG  CAF   aromatic  1.407  0.020  1.407
 VH2  CAF  CAN   aromatic  1.366  0.020  1.366
 VH2  CAN  CAZ   aromatic  1.414  0.020  1.414
 VH2  CAZ  CAO   aromatic  1.414  0.020  1.414
 VH2  CAO  CAH   aromatic  1.365  0.020  1.365
 VH2  CAH  CAK   aromatic  1.405  0.020  1.405
 VH2  CAK  CAW   aromatic  1.369  0.020  1.369
 VH2  CAW  SBB   single    1.768  0.020  1.768
 VH2  SBB  OAB   double    1.447  0.020  1.447
 VH2  SBB  OAC   double    1.451  0.020  1.451
 VH2  SBB  NAR   single    1.673  0.020  1.673
 VH2  NAR  CAV   single    1.371  0.020  1.371
 VH2  CAV  SAS   aromatic  1.725  0.020  1.725
 VH2  CAV  NAQ   aromatic  1.290  0.020  1.290
 VH2  SAS  CAY   aromatic  1.741  0.020  1.741
 VH2  NAQ  CAX   aromatic  1.364  0.020  1.364
 VH2  CAX  OAA   single    1.337  0.020  1.337
 VH2  CAX  CAY   aromatic  1.358  0.020  1.358
 VH2  CAY  CAE   single    1.491  0.020  1.491
 VH2  CAE  CAU   single    1.510  0.020  1.510
 VH2  CAU  CAL   aromatic  1.389  0.020  1.389
 VH2  CAU  CAM   aromatic  1.393  0.020  1.393
 VH2  CAL  CAI   aromatic  1.390  0.020  1.390
 VH2  CAI  CAT   aromatic  1.385  0.020  1.385
 VH2  CAT  BR    single    1.890  0.020  1.890
 VH2  CAT  CAJ   aromatic  1.389  0.020  1.389
 VH2  CAJ  CAM   aromatic  1.385  0.020  1.385
 VH2  CAP  HAP   single    0.930  0.020  1.080
 VH2  CAG  HAG   single    0.930  0.020  1.080
 VH2  CAF  HAF   single    0.930  0.020  1.080
 VH2  CAN  HAN   single    0.930  0.020  1.080
 VH2  CAO  HAO   single    0.930  0.020  1.080
 VH2  CAH  HAH   single    0.930  0.020  1.080
 VH2  CAK  HAK   single    0.930  0.020  1.080
 VH2  NAR  HAR   single    0.860  0.020  1.020
 VH2  OAA  HAA   single    0.850  0.020  0.980
 VH2  CAE  HAE1  single    0.970  0.020  1.090
 VH2  CAE  HAE2  single    0.970  0.020  1.090
 VH2  CAL  HAL   single    0.930  0.020  1.080
 VH2  CAM  HAM   single    0.930  0.020  1.080
 VH2  CAI  HAI   single    0.930  0.020  1.080
 VH2  CAJ  HAJ   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
 VH2  CAW   CBA  CAZ   116.68  3.000
 VH2  CAW   CBA  CAP   125.37  3.000
 VH2  CAZ   CBA  CAP   117.94  3.000
 VH2  HAP   CAP  CAG   117.99  3.000
 VH2  HAP   CAP  CBA   121.24  3.000
 VH2  CAG   CAP  CBA   120.76  3.000
 VH2  HAG   CAG  CAF   119.61  3.000
 VH2  HAG   CAG  CAP   119.24  3.000
 VH2  CAF   CAG  CAP   121.15  3.000
 VH2  HAF   CAF  CAN   120.49  3.000
 VH2  HAF   CAF  CAG   119.98  3.000
 VH2  CAN   CAF  CAG   119.53  3.000
 VH2  HAN   CAN  CAZ   118.56  3.000
 VH2  HAN   CAN  CAF   120.61  3.000
 VH2  CAZ   CAN  CAF   120.83  3.000
 VH2  CAO   CAZ  CAN   120.11  3.000
 VH2  CAO   CAZ  CBA   120.10  3.000
 VH2  CAN   CAZ  CBA   119.79  3.000
 VH2  HAO   CAO  CAH   120.26  3.000
 VH2  HAO   CAO  CAZ   118.60  3.000
 VH2  CAH   CAO  CAZ   121.14  3.000
 VH2  HAH   CAH  CAK   119.41  3.000
 VH2  HAH   CAH  CAO   120.83  3.000
 VH2  CAK   CAH  CAO   119.76  3.000
 VH2  HAK   CAK  CAW   120.66  3.000
 VH2  HAK   CAK  CAH   119.05  3.000
 VH2  CAW   CAK  CAH   120.29  3.000
 VH2  SBB   CAW  CAK   116.43  3.000
 VH2  SBB   CAW  CBA   121.54  3.000
 VH2  CAK   CAW  CBA   122.02  3.000
 VH2  NAR   SBB  OAC   103.97  3.000
 VH2  NAR   SBB  OAB   109.36  3.000
 VH2  OAC   SBB  OAB   118.93  3.000
 VH2  NAR   SBB  CAW   103.70  3.000
 VH2  OAC   SBB  CAW   110.89  3.000
 VH2  OAB   SBB  CAW   108.83  3.000
 VH2  HAR   NAR  CAV   120.24  3.000
 VH2  HAR   NAR  SBB   116.00  3.000
 VH2  CAV   NAR  SBB   123.42  3.000
 VH2  NAQ   CAV  SAS   115.44  3.000
 VH2  NAQ   CAV  NAR   123.63  3.000
 VH2  SAS   CAV  NAR   120.89  3.000
 VH2  CAY   SAS  CAV    88.99  3.000
 VH2  CAX   NAQ  CAV   110.31  3.000
 VH2  CAY   CAX  OAA   123.63  3.000
 VH2  CAY   CAX  NAQ   117.11  3.000
 VH2  OAA   CAX  NAQ   119.26  3.000
 VH2  HAA   OAA  CAX   109.28  3.000
 VH2  CAE   CAY  CAX   129.86  3.000
 VH2  CAE   CAY  SAS   121.88  3.000
 VH2  CAX   CAY  SAS   108.15  3.000
 VH2  HAE2  CAE  HAE1  105.89  3.000
 VH2  HAE2  CAE  CAU   109.44  3.000
 VH2  HAE1  CAE  CAU   109.49  3.000
 VH2  HAE2  CAE  CAY   108.17  3.000
 VH2  HAE1  CAE  CAY   110.76  3.000
 VH2  CAU   CAE  CAY   112.85  3.000
 VH2  CAM   CAU  CAL   118.55  3.000
 VH2  CAM   CAU  CAE   120.33  3.000
 VH2  CAL   CAU  CAE   121.12  3.000
 VH2  HAL   CAL  CAI   118.96  3.000
 VH2  HAL   CAL  CAU   119.83  3.000
 VH2  CAI   CAL  CAU   121.22  3.000
 VH2  HAI   CAI  CAT   121.23  3.000
 VH2  HAI   CAI  CAL   119.78  3.000
 VH2  CAT   CAI  CAL   118.99  3.000
 VH2  CAJ   CAT  BR    119.44  3.000
 VH2  CAJ   CAT  CAI   121.03  3.000
 VH2  BR    CAT  CAI   119.54  3.000
 VH2  HAJ   CAJ  CAM   119.89  3.000
 VH2  HAJ   CAJ  CAT   121.08  3.000
 VH2  CAM   CAJ  CAT   119.03  3.000
 VH2  HAM   CAM  CAJ   118.95  3.000
 VH2  HAM   CAM  CAU   119.86  3.000
 VH2  CAJ   CAM  CAU   121.20  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
 VH2  CONST_01  CAF  CAG  CAP  CBA    0.00   0.0  0
 VH2  CONST_02  CAF  CAN  CAZ  CBA    0.00   0.0  0
 VH2  CONST_03  CAH  CAO  CAZ  CBA    0.00   0.0  0
 VH2  CONST_04  CAH  CAK  CAW  CBA    0.00   0.0  0
 VH2  CONST_05  CAN  CAZ  CBA  CAP    0.00   0.0  0
 VH2  CONST_06  CAO  CAZ  CBA  CAP  180.00   0.0  0
 VH2  CONST_07  CAK  CAW  CBA  CAP  180.00   0.0  0
 VH2  CONST_08  CAN  CAF  CAG  CAP    0.00   0.0  0
 VH2  CONST_09  CAZ  CBA  CAP  CAG    0.00   0.0  0
 VH2  CONST_10  CAW  CBA  CAP  CAG  180.00   0.0  0
 VH2  CONST_11  CAZ  CAN  CAF  CAG    0.00   0.0  0
 VH2  CONST_12  CAO  CAZ  CAN  CAF  180.00   0.0  0
 VH2  CONST_13  CAW  CBA  CAZ  CAN  180.00   0.0  0
 VH2  CONST_14  CAH  CAO  CAZ  CAN  180.00   0.0  0
 VH2  CONST_15  CAK  CAW  CBA  CAZ    0.00   0.0  0
 VH2  CONST_16  CAK  CAH  CAO  CAZ    0.00   0.0  0
 VH2  CONST_17  CAW  CBA  CAZ  CAO    0.00   0.0  0
 VH2  CONST_18  CAW  CAK  CAH  CAO    0.00   0.0  0
 VH2  CONST_19  CAX  CAY  SAS  CAV    0.00   0.0  0
 VH2  CONST_20  CAY  CAX  NAQ  CAV    0.00   0.0  0
 VH2  CONST_21  CAX  NAQ  CAV  SAS    0.00   0.0  0
 VH2  CONST_22  NAQ  CAX  CAY  SAS    0.00   0.0  0
 VH2  CONST_23  CAY  SAS  CAV  NAQ    0.00   0.0  0
 VH2  CONST_24  CAT  CAI  CAL  CAU    0.00   0.0  0
 VH2  CONST_25  CAT  CAJ  CAM  CAU    0.00   0.0  0
 VH2  CONST_26  CAJ  CAM  CAU  CAL    0.00   0.0  0
 VH2  CONST_27  CAJ  CAT  CAI  CAL    0.00   0.0  0
 VH2  CONST_28  CAM  CAU  CAL  CAI    0.00   0.0  0
 VH2  CONST_29  CAM  CAJ  CAT  CAI    0.00   0.0  0
 VH2  CONST_30  SBB  CAW  CBA  CAP    0.00   0.0  0
 VH2  CONST_31  SBB  CAW  CBA  CAZ  180.00   0.0  0
 VH2  CONST_32  SBB  CAW  CAK  CAH  180.00   0.0  0
 VH2  CONST_33  CAY  SAS  CAV  NAR  180.00   0.0  0
 VH2  CONST_34  CAX  NAQ  CAV  NAR  180.00   0.0  0
 VH2  CONST_35  CAE  CAY  SAS  CAV  180.00   0.0  0
 VH2  CONST_36  OAA  CAX  NAQ  CAV  180.00   0.0  0
 VH2  CONST_37  OAA  CAX  CAY  SAS  180.00   0.0  0
 VH2  CONST_38  CAE  CAY  CAX  NAQ  180.00   0.0  0
 VH2  CONST_39  CAI  CAL  CAU  CAE  180.00   0.0  0
 VH2  CONST_40  CAJ  CAM  CAU  CAE  180.00   0.0  0
 VH2  CONST_41  BR   CAT  CAI  CAL  180.00   0.0  0
 VH2  CONST_42  CAM  CAJ  CAT  BR   180.00   0.0  0
 VH2  CONST_43  HAG  CAG  CAP  CBA  180.00   0.0  0
 VH2  CONST_44  HAN  CAN  CAZ  CBA  180.00   0.0  0
 VH2  CONST_45  HAO  CAO  CAZ  CBA  180.00   0.0  0
 VH2  CONST_46  HAK  CAK  CAW  CBA  180.00   0.0  0
 VH2  CONST_47  HAF  CAF  CAG  CAP  180.00   0.0  0
 VH2  CONST_48  HAP  CAP  CAG  CAF  180.00   0.0  0
 VH2  CONST_49  HAH  CAH  CAO  CAZ  180.00   0.0  0
 VH2  CONST_50  HAI  CAI  CAL  CAU  180.00   0.0  0
 VH2  CONST_51  HAJ  CAJ  CAM  CAU  180.00   0.0  0
 VH2  CONST_52  HAM  CAM  CAU  CAL  180.00   0.0  0
 VH2  CONST_53  HAL  CAL  CAI  CAT  180.00   0.0  0
 VH2  CONST_54  SAS  CAV  NAR  SBB  180.00   0.0  0
 VH2  CONST_55  NAQ  CAV  NAR  SBB    0.00   0.0  0
 VH2  CONST_56  HAR  NAR  CAV  SAS    0.00   0.0  0
 VH2  Var_01    CAU  CAE  CAY  SAS  -68.74  30.0  2
 VH2  Var_02    CAL  CAU  CAE  CAY  120.99  30.0  2
 VH2  Var_03    OAB  SBB  CAW  CBA  179.33  30.0  2
 VH2  Var_04    CAV  NAR  SBB  CAW   55.27  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
 VH2  plan-1  NAR  0.020
 VH2  plan-1  CAV  0.020
 VH2  plan-1  SAS  0.020
 VH2  plan-1  NAQ  0.020
 VH2  plan-1  CAX  0.020
 VH2  plan-1  OAA  0.020
 VH2  plan-1  CAY  0.020
 VH2  plan-1  CAE  0.020
 VH2  plan-2  CAE  0.020
 VH2  plan-2  CAU  0.020
 VH2  plan-2  CAL  0.020
 VH2  plan-2  CAI  0.020
 VH2  plan-2  CAT  0.020
 VH2  plan-2  BR   0.020
 VH2  plan-2  CAJ  0.020
 VH2  plan-2  CAM  0.020
 VH2  plan-2  HAL  0.020
 VH2  plan-2  HAM  0.020
 VH2  plan-2  HAI  0.020
 VH2  plan-2  HAJ  0.020
 VH2  plan-3  CBA  0.020
 VH2  plan-3  CAP  0.020
 VH2  plan-3  CAG  0.020
 VH2  plan-3  CAF  0.020
 VH2  plan-3  CAN  0.020
 VH2  plan-3  CAZ  0.020
 VH2  plan-3  CAO  0.020
 VH2  plan-3  CAH  0.020
 VH2  plan-3  CAK  0.020
 VH2  plan-3  CAW  0.020
 VH2  plan-3  SBB  0.020
 VH2  plan-3  HAP  0.020
 VH2  plan-3  HAG  0.020
 VH2  plan-3  HAF  0.020
 VH2  plan-3  HAN  0.020
 VH2  plan-3  HAO  0.020
 VH2  plan-3  HAH  0.020
 VH2  plan-3  HAK  0.020
 VH2  plan-4  SBB  0.020
 VH2  plan-4  NAR  0.020
 VH2  plan-4  CAV  0.020
 VH2  plan-4  HAR  0.020

