# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 13:26:40 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 5-(phenylsulfonyl)thiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1sc(cc1)[S](=O)(=O)c2ccccc2
#
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
 WWL  WWL  5-(phenylsulfonyl)thiophene-2-sulfonamide  ligand  27  18  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WWL
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
 WWL  O12  O  OS    0  -0.642  -1.7396  -1.6937  -1.6751
 WWL  S10  S  S     0   1.224  -1.8281  -1.3980  -0.2512
 WWL  O11  O  OS    0  -0.631  -2.2650  -2.4095   0.6986
 WWL  C7   C  CR5   0  -0.410  -0.2188  -0.8823   0.2318
 WWL  S8   S  S2    0   0.403   0.8793  -0.3309  -0.9555
 WWL  C5   C  CR15  0  -0.122   1.6166  -0.3814   1.5154
 WWL  C6   C  CR15  0  -0.131   0.2898  -0.8624   1.4994
 WWL  C9   C  CR5   0  -0.441   2.0482  -0.0628   0.2605
 WWL  S2   S  S     0   1.377   3.6231   0.5708  -0.1892
 WWL  O3   O  OS    0  -0.644   4.0502   1.5408   0.8012
 WWL  N4   N  NC2   0  -0.879   4.5755  -0.7505   0.0138
 WWL  O1   O  OS    0  -0.644   3.4832   0.9748  -1.5794
 WWL  C13  C  CR6   0  -0.170  -2.8246   0.0468  -0.0345
 WWL  C18  C  CR16  0  -0.232  -3.4815   0.2404   1.1737
 WWL  C17  C  CR16  0  -0.240  -4.2578   1.3776   1.3354
 WWL  C16  C  CR16  0  -0.231  -4.3699   2.2983   0.3016
 WWL  C15  C  CR16  0  -0.240  -3.7082   2.0882  -0.9017
 WWL  C14  C  CR16  0  -0.230  -2.9284   0.9560  -1.0795
 WWL  H1   H  HCR5  0   0.311   2.2185  -0.2858   2.4072
 WWL  H2   H  HCR5  0   0.309  -0.2524  -1.1743   2.3800
 WWL  H3   H  HNC2  0   0.423   4.4854  -1.4266  -0.7372
 WWL  H4   H  HNC2  0   0.429   5.5482  -0.4989   0.1623
 WWL  H5   H  HCR6  0   0.288  -3.3982  -0.4781   1.9776
 WWL  H6   H  HCR6  0   0.277  -4.7789   1.5399   2.2691
 WWL  H7   H  HCR6  0   0.277  -4.9784   3.1830   0.4334
 WWL  H8   H  HCR6  0   0.278  -3.8022   2.8038  -1.7069
 WWL  H9   H  HCR6  0   0.289  -2.4192   0.7912  -2.0196

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
 WWL  O11  S10  double    1.455  0.020  1.455
 WWL  C18  C17  aromatic  1.386  0.020  1.386
 WWL  C18  C13  aromatic  1.389  0.020  1.389
 WWL  C17  C16  aromatic  1.389  0.020  1.389
 WWL  S10  O12  double    1.457  0.020  1.457
 WWL  S10  C13  single    1.768  0.020  1.768
 WWL  S10  C7   single    1.758  0.020  1.758
 WWL  C13  C14  aromatic  1.389  0.020  1.389
 WWL  C7   C6   aromatic  1.366  0.020  1.366
 WWL  C7   S8   aromatic  1.709  0.020  1.709
 WWL  C6   C5   aromatic  1.411  0.020  1.411
 WWL  C16  C15  aromatic  1.389  0.020  1.389
 WWL  C14  C15  aromatic  1.386  0.020  1.386
 WWL  S8   C9   aromatic  1.708  0.020  1.708
 WWL  C5   C9   aromatic  1.365  0.020  1.365
 WWL  C9   S2   single    1.756  0.020  1.756
 WWL  N4   S2   single    1.641  0.020  1.641
 WWL  O3   S2   double    1.451  0.020  1.451
 WWL  S2   O1   double    1.454  0.020  1.454
 WWL  C5   H1   single    0.930  0.020  1.080
 WWL  C6   H2   single    0.930  0.020  1.080
 WWL  N4   H3   single    0.890  0.020  1.040
 WWL  N4   H4   single    0.890  0.020  1.040
 WWL  C18  H5   single    0.930  0.020  1.080
 WWL  C17  H6   single    0.930  0.020  1.080
 WWL  C16  H7   single    0.930  0.020  1.080
 WWL  C15  H8   single    0.930  0.020  1.080
 WWL  C14  H9   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
 WWL  C13  S10  C7   104.03  3.000
 WWL  C7   S10  O11  107.43  3.000
 WWL  C13  S10  O11  108.59  3.000
 WWL  C7   S10  O12  105.81  3.000
 WWL  C13  S10  O12  108.65  3.000
 WWL  O11  S10  O12  121.02  3.000
 WWL  C6   C7   S8   113.63  3.000
 WWL  S8   C7   S10  119.48  3.000
 WWL  C6   C7   S10  126.89  3.000
 WWL  C9   S8   C7    89.76  3.000
 WWL  H1   C5   C9   124.21  3.000
 WWL  H1   C5   C6   124.29  3.000
 WWL  C9   C5   C6   111.50  3.000
 WWL  H2   C6   C5   124.13  3.000
 WWL  H2   C6   C7   124.43  3.000
 WWL  C5   C6   C7   111.44  3.000
 WWL  S2   C9   C5   127.10  3.000
 WWL  S2   C9   S8   119.22  3.000
 WWL  C5   C9   S8   113.68  3.000
 WWL  O1   S2   N4   113.43  3.000
 WWL  O1   S2   O3   119.69  3.000
 WWL  N4   S2   O3   106.44  3.000
 WWL  O1   S2   C9   104.99  3.000
 WWL  O3   S2   C9   109.30  3.000
 WWL  N4   S2   C9   101.43  3.000
 WWL  H4   N4   H3   111.00  3.000
 WWL  H4   N4   S2   111.98  3.000
 WWL  H3   N4   S2   113.17  3.000
 WWL  C14  C13  C18  121.86  3.000
 WWL  C14  C13  S10  118.99  3.000
 WWL  C18  C13  S10  119.15  3.000
 WWL  H5   C18  C17  120.09  3.000
 WWL  H5   C18  C13  121.18  3.000
 WWL  C17  C18  C13  118.73  3.000
 WWL  H6   C17  C16  120.28  3.000
 WWL  H6   C17  C18  119.58  3.000
 WWL  C16  C17  C18  120.14  3.000
 WWL  H7   C16  C15  119.81  3.000
 WWL  H7   C16  C17  119.79  3.000
 WWL  C15  C16  C17  120.40  3.000
 WWL  H8   C15  C14  119.60  3.000
 WWL  H8   C15  C16  120.23  3.000
 WWL  C14  C15  C16  120.17  3.000
 WWL  H9   C14  C15  120.04  3.000
 WWL  H9   C14  C13  121.26  3.000
 WWL  C15  C14  C13  118.70  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
 WWL  CONST_01  C9   C5   C6   C7      0.00   0.0  0
 WWL  CONST_02  C5   C9   S8   C7      0.00   0.0  0
 WWL  CONST_03  C5   C6   C7   S8      0.00   0.0  0
 WWL  CONST_04  C6   C5   C9   S8      0.00   0.0  0
 WWL  CONST_05  C9   S8   C7   C6      0.00   0.0  0
 WWL  CONST_06  C16  C17  C18  C13     0.00   0.0  0
 WWL  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 WWL  CONST_08  C15  C16  C17  C18     0.00   0.0  0
 WWL  CONST_09  C15  C14  C13  C18     0.00   0.0  0
 WWL  CONST_10  C14  C13  C18  C17     0.00   0.0  0
 WWL  CONST_11  C14  C15  C16  C17     0.00   0.0  0
 WWL  CONST_12  C17  C18  C13  S10   180.00   0.0  0
 WWL  CONST_13  C15  C14  C13  S10   180.00   0.0  0
 WWL  CONST_14  C5   C6   C7   S10   180.00   0.0  0
 WWL  CONST_15  C9   S8   C7   S10   180.00   0.0  0
 WWL  CONST_16  S2   C9   S8   C7    180.00   0.0  0
 WWL  CONST_17  S2   C9   C5   C6    180.00   0.0  0
 WWL  CONST_18  H1   C5   C6   C7    180.00   0.0  0
 WWL  CONST_19  H2   C6   C7   S8    180.00   0.0  0
 WWL  CONST_20  H6   C17  C18  C13   180.00   0.0  0
 WWL  CONST_21  H8   C15  C14  C13   180.00   0.0  0
 WWL  CONST_22  H7   C16  C17  C18   180.00   0.0  0
 WWL  CONST_23  H9   C14  C13  C18   180.00   0.0  0
 WWL  CONST_24  H5   C18  C17  C16   180.00   0.0  0
 WWL  Var_01    C18  C13  S10  C7    -92.37  30.0  2
 WWL  Var_02    C13  S10  C7   S8    -94.37  30.0  1
 WWL  Var_03    N4   S2   C9   S8   -107.84  30.0  2
 WWL  Var_04    H3   N4   S2   C9     76.63  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
 WWL  plan-1  S10  0.020
 WWL  plan-1  C7   0.020
 WWL  plan-1  S8   0.020
 WWL  plan-1  C5   0.020
 WWL  plan-1  C6   0.020
 WWL  plan-1  C9   0.020
 WWL  plan-1  S2   0.020
 WWL  plan-1  H1   0.020
 WWL  plan-1  H2   0.020
 WWL  plan-2  S10  0.020
 WWL  plan-2  C13  0.020
 WWL  plan-2  C18  0.020
 WWL  plan-2  C17  0.020
 WWL  plan-2  C16  0.020
 WWL  plan-2  C15  0.020
 WWL  plan-2  C14  0.020
 WWL  plan-2  H5   0.020
 WWL  plan-2  H6   0.020
 WWL  plan-2  H7   0.020
 WWL  plan-2  H8   0.020
 WWL  plan-2  H9   0.020

