# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 23:27:15 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc2[nH]c(nc2c1)c3cscn3
#
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
 LC1  LC1  2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide  ligand  26  18  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LC1
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
 LC1  CAH   C  CR15  0  -0.534  -3.9529  -1.2622  -0.0724
 LC1  SAI   S  S2    0   0.263  -5.6363  -1.0017  -0.0416
 LC1  CAR   C  CR15  0  -0.223  -5.3588   0.6917   0.0607
 LC1  NAQ   N  N     0  -0.384  -4.1145   1.0361   0.0706
 LC1  CAP   C  CR5   0   0.274  -3.3069  -0.0637  -0.0040
 LC1  CAO   C  CR5   0   0.458  -1.8674   0.1143  -0.0026
 LC1  NAN   N  NR15  0  -0.704  -1.3116   1.3550   0.0491
 LC1  CAM   C  CR56  0   0.366   0.0399   1.1926   0.0365
 LC1  CAL   C  CR16  0  -0.294   1.0982   2.0922   0.0640
 LC1  CAK   C  CR16  0  -0.255   2.3724   1.5603   0.0288
 LC1  CAD   C  CR6   0  -0.226   2.5633   0.1717  -0.0228
 LC1  SAC   S  S     0   1.358   4.2110  -0.4644  -0.0400
 LC1  OAA   O  OS    0  -0.668   4.2234  -1.7771  -0.6703
 LC1  OAJ   O  OS    0  -0.653   5.0895   0.5676  -0.5762
 LC1  NAB   N  NC2   0  -0.887   4.4705  -0.7419   1.5717
 LC1  CAE   C  CR16  0  -0.320   1.5139  -0.7308  -0.0506
 LC1  CAF   C  CR56  0   0.166   0.2292  -0.2027  -0.0237
 LC1  NAG   N  N     0  -0.472  -0.9811  -0.8432  -0.0480
 LC1  HAH   H  HCR5  0   0.316  -3.5247  -2.2495  -0.1416
 LC1  HAR   H  HCR5  0   0.310  -6.1816   1.3903   0.1132
 LC1  HNAN  H  HNR5  0   0.428  -1.8221   2.2245   0.0919
 LC1  HAL   H  HCR6  0   0.283   0.9425   3.1614   0.1040
 LC1  HAK   H  HCR6  0   0.284   3.2224   2.2280   0.0385
 LC1  HNAB  H  HNC2  0   0.413   4.6108   0.1181   2.0927
 LC1  HNAA  H  HNC2  0   0.417   5.2646  -1.3610   1.7115
 LC1  HAE   H  HCR6  0   0.285   1.6728  -1.8000  -0.0944

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
 LC1  CAH  SAI   aromatic  1.704  0.020  1.704
 LC1  CAH  CAP   aromatic  1.363  0.020  1.363
 LC1  SAI  CAR   aromatic  1.719  0.020  1.719
 LC1  CAR  NAQ   aromatic  1.291  0.020  1.291
 LC1  NAQ  CAP   aromatic  1.366  0.020  1.366
 LC1  CAP  CAO   single    1.451  0.020  1.451
 LC1  CAO  NAN   aromatic  1.360  0.020  1.360
 LC1  CAO  NAG   aromatic  1.306  0.020  1.306
 LC1  NAN  CAM   aromatic  1.361  0.020  1.361
 LC1  CAM  CAL   aromatic  1.389  0.020  1.389
 LC1  CAM  CAF   aromatic  1.409  0.020  1.409
 LC1  CAL  CAK   aromatic  1.381  0.020  1.381
 LC1  CAK  CAD   aromatic  1.403  0.020  1.403
 LC1  CAD  SAC   single    1.766  0.020  1.766
 LC1  CAD  CAE   aromatic  1.384  0.020  1.384
 LC1  SAC  OAA   double    1.456  0.020  1.456
 LC1  SAC  OAJ   double    1.458  0.020  1.458
 LC1  SAC  NAB   single    1.656  0.020  1.656
 LC1  CAE  CAF   aromatic  1.389  0.020  1.389
 LC1  CAF  NAG   aromatic  1.370  0.020  1.370
 LC1  CAH  HAH   single    0.930  0.020  1.080
 LC1  CAR  HAR   single    0.930  0.020  1.080
 LC1  NAN  HNAN  single    0.860  0.020  1.020
 LC1  CAL  HAL   single    0.930  0.020  1.080
 LC1  CAK  HAK   single    0.930  0.020  1.080
 LC1  NAB  HNAB  single    0.890  0.020  1.040
 LC1  NAB  HNAA  single    0.890  0.020  1.040
 LC1  CAE  HAE   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
 LC1  HAH   CAH  CAP   128.32  3.000
 LC1  HAH   CAH  SAI   122.24  3.000
 LC1  CAP   CAH  SAI   109.44  3.000
 LC1  CAR   SAI  CAH    89.55  3.000
 LC1  HAR   CAR  NAQ   124.12  3.000
 LC1  HAR   CAR  SAI   121.12  3.000
 LC1  NAQ   CAR  SAI   114.76  3.000
 LC1  CAP   NAQ  CAR   110.77  3.000
 LC1  CAO   CAP  NAQ   119.19  3.000
 LC1  CAO   CAP  CAH   125.32  3.000
 LC1  NAQ   CAP  CAH   115.48  3.000
 LC1  NAG   CAO  NAN   113.13  3.000
 LC1  NAG   CAO  CAP   125.71  3.000
 LC1  NAN   CAO  CAP   121.16  3.000
 LC1  HNAN  NAN  CAM   127.26  3.000
 LC1  HNAN  NAN  CAO   125.50  3.000
 LC1  CAM   NAN  CAO   107.25  3.000
 LC1  CAF   CAM  CAL   122.66  3.000
 LC1  CAF   CAM  NAN   104.58  3.000
 LC1  CAL   CAM  NAN   132.76  3.000
 LC1  HAL   CAL  CAK   120.97  3.000
 LC1  HAL   CAL  CAM   122.10  3.000
 LC1  CAK   CAL  CAM   116.93  3.000
 LC1  HAK   CAK  CAD   120.32  3.000
 LC1  HAK   CAK  CAL   119.16  3.000
 LC1  CAD   CAK  CAL   120.51  3.000
 LC1  CAE   CAD  SAC   118.18  3.000
 LC1  CAE   CAD  CAK   122.88  3.000
 LC1  SAC   CAD  CAK   118.94  3.000
 LC1  NAB   SAC  OAJ   112.47  3.000
 LC1  NAB   SAC  OAA   105.60  3.000
 LC1  OAJ   SAC  OAA   118.28  3.000
 LC1  NAB   SAC  CAD   101.37  3.000
 LC1  OAJ   SAC  CAD   108.11  3.000
 LC1  OAA   SAC  CAD   109.68  3.000
 LC1  HNAA  NAB  HNAB  109.72  3.000
 LC1  HNAA  NAB  SAC   111.00  3.000
 LC1  HNAB  NAB  SAC   112.28  3.000
 LC1  HAE   CAE  CAF   120.82  3.000
 LC1  HAE   CAE  CAD   122.26  3.000
 LC1  CAF   CAE  CAD   116.92  3.000
 LC1  NAG   CAF  CAE   129.73  3.000
 LC1  NAG   CAF  CAM   110.19  3.000
 LC1  CAE   CAF  CAM   120.09  3.000
 LC1  CAF   NAG  CAO   104.85  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
 LC1  CONST_01  NAQ   CAR  SAI  CAH     0.00   0.0  0
 LC1  CONST_02  CAR   NAQ  CAP  CAH     0.00   0.0  0
 LC1  CONST_03  NAN   CAO  CAP  CAH   180.00   0.0  0
 LC1  CONST_04  NAG   CAO  CAP  CAH     0.00   0.0  0
 LC1  CONST_05  NAQ   CAP  CAH  SAI     0.00   0.0  0
 LC1  CONST_06  CAO   CAP  CAH  SAI   180.00   0.0  0
 LC1  CONST_07  CAP   NAQ  CAR  SAI     0.00   0.0  0
 LC1  CONST_08  CAP   CAH  SAI  CAR     0.00   0.0  0
 LC1  CONST_09  CAO   CAP  NAQ  CAR   180.00   0.0  0
 LC1  CONST_10  NAN   CAO  CAP  NAQ     0.00   0.0  0
 LC1  CONST_11  NAG   CAO  CAP  NAQ   180.00   0.0  0
 LC1  CONST_12  CAM   NAN  CAO  CAP   180.00   0.0  0
 LC1  CONST_13  CAF   NAG  CAO  CAP   180.00   0.0  0
 LC1  CONST_14  CAL   CAM  NAN  CAO   180.00   0.0  0
 LC1  CONST_15  CAF   CAM  NAN  CAO     0.00   0.0  0
 LC1  CONST_16  CAM   CAF  NAG  CAO     0.00   0.0  0
 LC1  CONST_17  CAE   CAF  NAG  CAO   180.00   0.0  0
 LC1  CONST_18  CAF   NAG  CAO  NAN     0.00   0.0  0
 LC1  CONST_19  CAK   CAL  CAM  NAN   180.00   0.0  0
 LC1  CONST_20  CAE   CAF  CAM  NAN   180.00   0.0  0
 LC1  CONST_21  NAG   CAF  CAM  NAN     0.00   0.0  0
 LC1  CONST_22  NAG   CAO  NAN  CAM     0.00   0.0  0
 LC1  CONST_23  CAD   CAK  CAL  CAM     0.00   0.0  0
 LC1  CONST_24  CAD   CAE  CAF  CAM     0.00   0.0  0
 LC1  CONST_25  CAE   CAF  CAM  CAL     0.00   0.0  0
 LC1  CONST_26  NAG   CAF  CAM  CAL   180.00   0.0  0
 LC1  CONST_27  CAE   CAD  CAK  CAL     0.00   0.0  0
 LC1  CONST_28  CAF   CAM  CAL  CAK     0.00   0.0  0
 LC1  CONST_29  CAF   CAE  CAD  CAK     0.00   0.0  0
 LC1  CONST_30  NAG   CAF  CAE  CAD   180.00   0.0  0
 LC1  CONST_31  SAC   CAD  CAK  CAL   180.00   0.0  0
 LC1  CONST_32  CAF   CAE  CAD  SAC   180.00   0.0  0
 LC1  CONST_33  HAR   CAR  SAI  CAH   180.00   0.0  0
 LC1  CONST_34  HAH   CAH  SAI  CAR   180.00   0.0  0
 LC1  CONST_35  HNAN  NAN  CAO  CAP     0.00   0.0  0
 LC1  CONST_36  HAL   CAL  CAM  NAN     0.00   0.0  0
 LC1  CONST_37  HAK   CAK  CAL  CAM   180.00   0.0  0
 LC1  CONST_38  HAE   CAE  CAF  CAM   180.00   0.0  0
 LC1  Var_01    OAA   SAC  CAD  CAK  -154.96  30.0  2
 LC1  Var_02    HNAB  NAB  SAC  CAD   -73.61  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
 LC1  plan-1  CAH   0.020
 LC1  plan-1  SAI   0.020
 LC1  plan-1  CAR   0.020
 LC1  plan-1  NAQ   0.020
 LC1  plan-1  CAP   0.020
 LC1  plan-1  CAO   0.020
 LC1  plan-1  HAH   0.020
 LC1  plan-1  HAR   0.020
 LC1  plan-2  CAP   0.020
 LC1  plan-2  CAO   0.020
 LC1  plan-2  NAN   0.020
 LC1  plan-2  CAM   0.020
 LC1  plan-2  CAL   0.020
 LC1  plan-2  CAK   0.020
 LC1  plan-2  CAD   0.020
 LC1  plan-2  SAC   0.020
 LC1  plan-2  CAE   0.020
 LC1  plan-2  CAF   0.020
 LC1  plan-2  NAG   0.020
 LC1  plan-2  HNAN  0.020
 LC1  plan-2  HAL   0.020
 LC1  plan-2  HAK   0.020
 LC1  plan-2  HAE   0.020

