# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 04:16:30 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 1-(3-{5-[(3-chlorobenzyl)sulfonyl]-1H-tetrazol-1-yl}phenyl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1cccc(c1)n2nnnc2[S](=O)(=O)Cc3cccc(Cl)c3
#
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
 4N5  4N5  1-(3-{5-[(3-chlorobenzyl)sulfonyl]-1H-tetrazol-1-yl}phenyl)ethanone  ligand  38  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4N5
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
 4N5  CAA  C   CH3   0  -0.802   4.3926  -3.3891  -0.9719
 4N5  CAK  C   C     0   0.378   3.8908  -1.9857  -1.1468
 4N5  OAB  O   O     0  -0.382   3.8893  -1.4352  -2.2259
 4N5  CAL  C   CR6   0  -0.034   3.3789  -1.2639   0.0587
 4N5  CAG  C   CR16  0  -0.238   2.8639   0.0201  -0.1059
 4N5  CAD  C   CR16  0  -0.262   3.4046  -1.8310   1.3304
 4N5  CAC  C   CR16  0  -0.240   2.9324  -1.1293   2.4305
 4N5  CAE  C   CR16  0  -0.232   2.4148   0.1444   2.2714
 4N5  CAM  C   CR6   0   0.262   2.3839   0.6962   0.9975
 4N5  NAN  N   NR5   0  -0.402   1.8387   2.0023   0.8378
 4N5  NAJ  N   N     0  -0.041   2.4517   3.0781   1.3070
 4N5  NAI  N   N     0  -0.112   1.7018   4.0769   1.0535
 4N5  NAH  N   N     0  -0.277   0.5891   3.6990   0.4295
 4N5  CAF  C   CR5   0   0.305   0.6814   2.4065   0.2981
 4N5  HAB  H   HCH3  0   0.273   3.6156  -4.0297  -0.5519
 4N5  HAC  H   HCH3  0   0.276   4.7067  -3.7990  -1.9284
 4N5  HAA  H   HCH3  0   0.274   5.2385  -3.4164  -0.2829
 4N5  HAH  H   HCR6  0   0.295   2.8469   0.4827  -1.0828
 4N5  HAE  H   HCR6  0   0.284   3.7965  -2.8272   1.4829
 4N5  HAD  H   HCR6  0   0.287   2.9634  -1.5774   3.4135
 4N5  HAF  H   HCR6  0   0.303   2.0329   0.6971   3.1197
 4N5  S1   S   S     0   1.208  -0.5560   1.3823  -0.4778
 4N5  C1   C   CH2   0  -0.716  -1.1478   0.3641   0.8820
 4N5  C2   C   CR6   0   0.106  -2.1150  -0.6291   0.3183
 4N5  C3   C   CR16  0  -0.257  -1.6646  -1.8651  -0.1330
 4N5  C4   C   CR16  0  -0.246  -2.5618  -2.7727  -0.6738
 4N5  C5   C   CR16  0  -0.212  -3.9084  -2.4556  -0.7788
 4N5  C6   C   CR6   0  -0.023  -4.3426  -1.2173  -0.3312
 4N5  C7   C   CR16  0  -0.232  -3.4614  -0.2970   0.2115
 4N5  CL1  CL  CL    0  -0.118  -6.0206  -0.8088  -0.4515
 4N5  O1   O   OS    0  -0.616  -1.6054   2.2850  -0.9068
 4N5  O2   O   OS    0  -0.613   0.1292   0.5422  -1.4429
 4N5  H1   H   HCH2  0   0.333  -0.2806  -0.1208   1.3322
 4N5  H2   H   HCH2  0   0.358  -1.5989   1.0381   1.6113
 4N5  H3   H   HCR6  0   0.259  -0.6174  -2.1264  -0.0517
 4N5  H4   H   HCR6  0   0.278  -2.2144  -3.7368  -1.0190
 4N5  H5   H   HCR6  0   0.288  -4.6085  -3.1651  -1.1983
 4N5  H6   H   HCR6  0   0.288  -3.8196   0.6615   0.5628

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
 4N5  NAI  NAJ  aromatic  1.274  0.020  1.274
 4N5  NAI  NAH  aromatic  1.330  0.020  1.330
 4N5  NAJ  NAN  aromatic  1.324  0.020  1.324
 4N5  NAH  CAF  aromatic  1.302  0.020  1.302
 4N5  OAB  CAK  double    1.211  0.020  1.211
 4N5  NAN  CAF  aromatic  1.339  0.020  1.339
 4N5  NAN  CAM  single    1.424  0.020  1.424
 4N5  CAG  CAM  aromatic  1.380  0.020  1.380
 4N5  CAG  CAL  aromatic  1.393  0.020  1.393
 4N5  CAK  CAA  single    1.501  0.020  1.501
 4N5  CAK  CAL  single    1.495  0.020  1.495
 4N5  CAM  CAE  aromatic  1.389  0.020  1.389
 4N5  CAL  CAD  aromatic  1.393  0.020  1.393
 4N5  CAE  CAC  aromatic  1.384  0.020  1.384
 4N5  CAD  CAC  aromatic  1.388  0.020  1.388
 4N5  CAA  HAB  single    0.970  0.020  1.090
 4N5  CAA  HAC  single    0.970  0.020  1.090
 4N5  CAA  HAA  single    0.970  0.020  1.090
 4N5  CAG  HAH  single    0.930  0.020  1.080
 4N5  CAD  HAE  single    0.930  0.020  1.080
 4N5  CAC  HAD  single    0.930  0.020  1.080
 4N5  CAE  HAF  single    0.930  0.020  1.080
 4N5  CAF  S1   single    1.784  0.020  1.784
 4N5  S1   C1   single    1.799  0.020  1.799
 4N5  C1   C2   single    1.497  0.020  1.497
 4N5  C2   C3   aromatic  1.391  0.020  1.391
 4N5  C3   C4   aromatic  1.386  0.020  1.386
 4N5  C4   C5   aromatic  1.387  0.020  1.387
 4N5  C5   C6   aromatic  1.386  0.020  1.386
 4N5  C6   C7   aromatic  1.385  0.020  1.385
 4N5  C7   C2   aromatic  1.391  0.020  1.391
 4N5  C6   CL1  single    1.731  0.020  1.731
 4N5  S1   O1   double    1.449  0.020  1.449
 4N5  S1   O2   double    1.451  0.020  1.451
 4N5  C1   H1   single    0.970  0.020  1.090
 4N5  C1   H2   single    0.970  0.020  1.090
 4N5  C3   H3   single    0.930  0.020  1.080
 4N5  C4   H4   single    0.930  0.020  1.080
 4N5  C5   H5   single    0.930  0.020  1.080
 4N5  C7   H6   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
 4N5  HAA  CAA  HAC  108.79  3.000
 4N5  HAA  CAA  HAB  107.11  3.000
 4N5  HAC  CAA  HAB  108.85  3.000
 4N5  HAA  CAA  CAK  110.87  3.000
 4N5  HAC  CAA  CAK  110.29  3.000
 4N5  HAB  CAA  CAK  110.85  3.000
 4N5  CAL  CAK  OAB  119.89  3.000
 4N5  CAL  CAK  CAA  118.16  3.000
 4N5  OAB  CAK  CAA  121.95  3.000
 4N5  CAD  CAL  CAG  119.34  3.000
 4N5  CAD  CAL  CAK  122.23  3.000
 4N5  CAG  CAL  CAK  118.43  3.000
 4N5  HAH  CAG  CAM  120.48  3.000
 4N5  HAH  CAG  CAL  120.47  3.000
 4N5  CAM  CAG  CAL  119.05  3.000
 4N5  HAE  CAD  CAC  118.52  3.000
 4N5  HAE  CAD  CAL  120.70  3.000
 4N5  CAC  CAD  CAL  120.78  3.000
 4N5  HAD  CAC  CAE  119.79  3.000
 4N5  HAD  CAC  CAD  120.10  3.000
 4N5  CAE  CAC  CAD  120.10  3.000
 4N5  HAF  CAE  CAM  120.56  3.000
 4N5  HAF  CAE  CAC  120.79  3.000
 4N5  CAM  CAE  CAC  118.65  3.000
 4N5  NAN  CAM  CAE  118.41  3.000
 4N5  CAE  CAM  CAG  122.07  3.000
 4N5  NAN  CAM  CAG  119.52  3.000
 4N5  CAF  NAN  NAJ  107.31  3.000
 4N5  CAF  NAN  CAM  130.74  3.000
 4N5  NAJ  NAN  CAM  121.88  3.000
 4N5  NAI  NAJ  NAN  107.09  3.000
 4N5  NAH  NAI  NAJ  111.27  3.000
 4N5  CAF  NAH  NAI  105.66  3.000
 4N5  S1   CAF  NAH  124.37  3.000
 4N5  S1   CAF  NAN  126.97  3.000
 4N5  NAH  CAF  NAN  108.67  3.000
 4N5  O2   S1   O1   120.37  3.000
 4N5  O2   S1   C1   109.29  3.000
 4N5  O1   S1   C1   109.76  3.000
 4N5  O2   S1   CAF  107.10  3.000
 4N5  O1   S1   CAF  105.87  3.000
 4N5  C1   S1   CAF  102.97  3.000
 4N5  H2   C1   H1   109.11  3.000
 4N5  H2   C1   C2   113.25  3.000
 4N5  H1   C1   C2   111.98  3.000
 4N5  H2   C1   S1   106.96  3.000
 4N5  H1   C1   S1   107.58  3.000
 4N5  C2   C1   S1   107.67  3.000
 4N5  C7   C2   C3   120.05  3.000
 4N5  C7   C2   C1   119.74  3.000
 4N5  C3   C2   C1   120.18  3.000
 4N5  H3   C3   C4   119.84  3.000
 4N5  H3   C3   C2   120.23  3.000
 4N5  C4   C3   C2   119.93  3.000
 4N5  H4   C4   C5   119.44  3.000
 4N5  H4   C4   C3   120.03  3.000
 4N5  C5   C4   C3   120.54  3.000
 4N5  H5   C5   C6   120.56  3.000
 4N5  H5   C5   C4   120.51  3.000
 4N5  C6   C5   C4   118.93  3.000
 4N5  CL1  C6   C7   119.15  3.000
 4N5  CL1  C6   C5   119.47  3.000
 4N5  C7   C6   C5   121.38  3.000
 4N5  H6   C7   C6   120.35  3.000
 4N5  H6   C7   C2   120.47  3.000
 4N5  C6   C7   C2   119.17  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
 4N5  CONST_01  NAN  CAM  CAG  CAL   180.00   0.0  0
 4N5  CONST_02  CAE  CAM  CAG  CAL     0.00   0.0  0
 4N5  CONST_03  CAE  CAC  CAD  CAL     0.00   0.0  0
 4N5  CONST_06  CAC  CAE  CAM  CAG     0.00   0.0  0
 4N5  CONST_07  CAC  CAD  CAL  CAG     0.00   0.0  0
 4N5  CONST_08  CAM  CAG  CAL  CAD     0.00   0.0  0
 4N5  CONST_09  CAM  CAE  CAC  CAD     0.00   0.0  0
 4N5  CONST_10  NAN  CAM  CAE  CAC   180.00   0.0  0
 4N5  CONST_13  NAI  NAJ  NAN  CAM   180.00   0.0  0
 4N5  CONST_14  NAH  CAF  NAN  CAM   180.00   0.0  0
 4N5  CONST_15  NAH  NAI  NAJ  NAN     0.00   0.0  0
 4N5  CONST_16  NAI  NAH  CAF  NAN     0.00   0.0  0
 4N5  CONST_17  CAF  NAH  NAI  NAJ     0.00   0.0  0
 4N5  CONST_18  NAH  CAF  NAN  NAJ     0.00   0.0  0
 4N5  CONST_19  CAF  NAN  NAJ  NAI     0.00   0.0  0
 4N5  CONST_20  C5   C4   C3   C2      0.00   0.0  0
 4N5  CONST_21  C5   C6   C7   C2      0.00   0.0  0
 4N5  CONST_22  C6   C7   C2   C3      0.00   0.0  0
 4N5  CONST_23  C6   C5   C4   C3      0.00   0.0  0
 4N5  CONST_24  C7   C2   C3   C4      0.00   0.0  0
 4N5  CONST_25  C7   C6   C5   C4      0.00   0.0  0
 4N5  CONST_26  CAM  CAG  CAL  CAK   180.00   0.0  0
 4N5  CONST_27  CAC  CAD  CAL  CAK   180.00   0.0  0
 4N5  CONST_28  S1   CAF  NAN  CAM     0.00   0.0  0
 4N5  CONST_29  S1   CAF  NAN  NAJ   180.00   0.0  0
 4N5  CONST_30  S1   CAF  NAH  NAI   180.00   0.0  0
 4N5  CONST_31  C4   C3   C2   C1    180.00   0.0  0
 4N5  CONST_32  C6   C7   C2   C1    180.00   0.0  0
 4N5  CONST_33  CL1  C6   C7   C2    180.00   0.0  0
 4N5  CONST_34  CL1  C6   C5   C4    180.00   0.0  0
 4N5  CONST_35  HAD  CAC  CAD  CAL   180.00   0.0  0
 4N5  CONST_36  HAF  CAE  CAM  CAG   180.00   0.0  0
 4N5  CONST_37  HAE  CAD  CAL  CAG   180.00   0.0  0
 4N5  CONST_38  HAH  CAG  CAL  CAD   180.00   0.0  0
 4N5  CONST_39  H4   C4   C3   C2    180.00   0.0  0
 4N5  CONST_40  H6   C7   C2   C3    180.00   0.0  0
 4N5  CONST_41  H5   C5   C4   C3    180.00   0.0  0
 4N5  CONST_42  H3   C3   C4   C5    180.00   0.0  0
 4N5  Var_01    CAG  CAL  CAK  CAA  -177.56  30.0  2
 4N5  Var_02    C1   S1   CAF  NAN    65.24  30.0  2
 4N5  Var_03    C2   C1   S1   CAF  -175.05  30.0  3
 4N5  Var_04    C3   C2   C1   S1     89.90  30.0  2
 4N5  Var_05    HAB  CAA  CAK  CAL    57.83  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
 4N5  plan-1  CAM  0.020
 4N5  plan-1  NAN  0.020
 4N5  plan-1  NAJ  0.020
 4N5  plan-1  NAI  0.020
 4N5  plan-1  NAH  0.020
 4N5  plan-1  CAF  0.020
 4N5  plan-1  S1   0.020
 4N5  plan-2  CAK  0.020
 4N5  plan-2  CAL  0.020
 4N5  plan-2  CAG  0.020
 4N5  plan-2  CAD  0.020
 4N5  plan-2  CAC  0.020
 4N5  plan-2  CAE  0.020
 4N5  plan-2  CAM  0.020
 4N5  plan-2  NAN  0.020
 4N5  plan-2  HAH  0.020
 4N5  plan-2  HAE  0.020
 4N5  plan-2  HAD  0.020
 4N5  plan-2  HAF  0.020
 4N5  plan-3  C1   0.020
 4N5  plan-3  C2   0.020
 4N5  plan-3  C3   0.020
 4N5  plan-3  C4   0.020
 4N5  plan-3  C5   0.020
 4N5  plan-3  C6   0.020
 4N5  plan-3  C7   0.020
 4N5  plan-3  CL1  0.020
 4N5  plan-3  H3   0.020
 4N5  plan-3  H4   0.020
 4N5  plan-3  H5   0.020
 4N5  plan-3  H6   0.020
 4N5  plan-4  CAA  0.020
 4N5  plan-4  CAK  0.020
 4N5  plan-4  OAB  0.020
 4N5  plan-4  CAL  0.020

