# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 08:48:47 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1sc(N[S](=O)(=O)c2ccccc2)nn1
#
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
 D8W  D8W  5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide  ligand  27  19  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D8W
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
 D8W  C1    C  CR16  0  -0.222  -3.3191  -0.8723   1.1197
 D8W  C2    C  CR16  0  -0.245  -3.5722  -2.2317   1.1931
 D8W  C3    C  CR16  0  -0.228  -3.4210  -3.0309   0.0658
 D8W  C4    C  CR16  0  -0.247  -3.0162  -2.4762  -1.1403
 D8W  C5    C  CR16  0  -0.205  -2.7534  -1.1170  -1.2304
 D8W  C6    C  CR6   0  -0.207  -2.9092  -0.3345  -0.0953
 D8W  S1    S  S     0   1.391  -2.5817   1.3945  -0.1746
 D8W  O1    O  OS    0  -0.610  -2.4866   1.8089  -1.5549
 D8W  O2    O  OS    0  -0.631  -3.4458   2.1010   0.7480
 D8W  N1    N  NC1   0  -0.833  -1.0610   1.5497   0.5419
 D8W  C7    C  CR5   0   0.381   0.0733   0.9863   0.0524
 D8W  S2    S  S2    0   0.289   1.5672   1.0487   0.9225
 D8W  N2    N  N     0  -0.278   0.1402   0.3634  -1.0870
 D8W  N3    N  N     0  -0.181   1.3715  -0.1043  -1.3386
 D8W  C8    C  CR5   0  -0.154   2.2108   0.1634  -0.4085
 D8W  S3    S  S     0   1.391   3.9080  -0.3489  -0.4364
 D8W  O3    O  OS    0  -0.623   4.2924  -0.4083  -1.8290
 D8W  O4    O  OS    0  -0.645   4.5759   0.5271   0.5063
 D8W  N4    N  NC2   0  -0.886   3.8415  -1.8338   0.2251
 D8W  H1    H  HCR6  0   0.292  -3.4419  -0.2508   1.9967
 D8W  H2    H  HCR6  0   0.278  -3.8915  -2.6658   2.1304
 D8W  H3    H  HCR6  0   0.277  -3.6214  -4.0921   0.1290
 D8W  H4    H  HCR6  0   0.277  -2.9017  -3.1012  -2.0152
 D8W  H5    H  HCR6  0   0.288  -2.4314  -0.6850  -2.1664
 D8W  HN1   H  HNC1  0   0.458  -1.0617   1.9615   1.4671
 D8W  HN4   H  HNC2  0   0.434   3.8196  -2.6036  -0.4322
 D8W  HN4A  H  HNC2  0   0.437   4.4669  -1.9782   1.0082

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
 D8W  C1  C2    aromatic  1.385  0.020  1.385
 D8W  C1  C6    aromatic  1.390  0.020  1.390
 D8W  C2  C3    aromatic  1.390  0.020  1.390
 D8W  C3  C4    aromatic  1.388  0.020  1.388
 D8W  C4  C5    aromatic  1.387  0.020  1.387
 D8W  C5  C6    aromatic  1.387  0.020  1.387
 D8W  C6  S1    single    1.762  0.020  1.762
 D8W  S1  O1    double    1.444  0.020  1.444
 D8W  S1  O2    double    1.448  0.020  1.448
 D8W  S1  N1    single    1.688  0.020  1.688
 D8W  N1  C7    single    1.358  0.020  1.358
 D8W  C7  S2    aromatic  1.730  0.020  1.730
 D8W  C7  N2    aromatic  1.300  0.020  1.300
 D8W  S2  C8    aromatic  1.723  0.020  1.723
 D8W  N2  N3    aromatic  1.341  0.020  1.341
 D8W  N3  C8    aromatic  1.281  0.020  1.281
 D8W  C8  S3    single    1.773  0.020  1.773
 D8W  S3  O3    double    1.446  0.020  1.446
 D8W  S3  O4    double    1.450  0.020  1.450
 D8W  S3  N4    single    1.627  0.020  1.627
 D8W  C1  H1    single    0.930  0.020  1.080
 D8W  C2  H2    single    0.930  0.020  1.080
 D8W  C3  H3    single    0.930  0.020  1.080
 D8W  C4  H4    single    0.930  0.020  1.080
 D8W  C5  H5    single    0.930  0.020  1.080
 D8W  N1  HN1   single    0.860  0.020  1.020
 D8W  N4  HN4   single    0.890  0.020  1.040
 D8W  N4  HN4A  single    0.890  0.020  1.040

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
 D8W  H1    C1  C6   121.31  3.000
 D8W  H1    C1  C2   120.02  3.000
 D8W  C6    C1  C2   118.68  3.000
 D8W  H2    C2  C3   120.29  3.000
 D8W  H2    C2  C1   119.61  3.000
 D8W  C3    C2  C1   120.10  3.000
 D8W  H3    C3  C4   119.79  3.000
 D8W  H3    C3  C2   119.77  3.000
 D8W  C4    C3  C2   120.44  3.000
 D8W  H4    C4  C5   119.59  3.000
 D8W  H4    C4  C3   120.19  3.000
 D8W  C5    C4  C3   120.22  3.000
 D8W  H5    C5  C6   121.12  3.000
 D8W  H5    C5  C4   120.31  3.000
 D8W  C6    C5  C4   118.56  3.000
 D8W  S1    C6  C5   119.73  3.000
 D8W  S1    C6  C1   118.28  3.000
 D8W  C5    C6  C1   122.00  3.000
 D8W  N1    S1  O2   102.84  3.000
 D8W  N1    S1  O1   108.66  3.000
 D8W  O2    S1  O1   120.55  3.000
 D8W  N1    S1  C6   103.80  3.000
 D8W  O2    S1  C6   109.83  3.000
 D8W  O1    S1  C6   109.69  3.000
 D8W  HN1   N1  C7   119.90  3.000
 D8W  HN1   N1  S1   115.12  3.000
 D8W  C7    N1  S1   124.15  3.000
 D8W  N2    C7  S2   114.43  3.000
 D8W  N2    C7  N1   123.89  3.000
 D8W  S2    C7  N1   121.68  3.000
 D8W  C8    S2  C7    85.15  3.000
 D8W  N3    N2  C7   112.26  3.000
 D8W  C8    N3  N2   113.11  3.000
 D8W  S3    C8  N3   123.73  3.000
 D8W  S3    C8  S2   121.21  3.000
 D8W  N3    C8  S2   115.05  3.000
 D8W  N4    S3  O4   107.82  3.000
 D8W  N4    S3  O3   111.41  3.000
 D8W  O4    S3  O3   121.90  3.000
 D8W  N4    S3  C8   102.61  3.000
 D8W  O4    S3  C8   104.84  3.000
 D8W  O3    S3  C8   106.35  3.000
 D8W  HN4A  N4  HN4  114.02  3.000
 D8W  HN4A  N4  S3   114.80  3.000
 D8W  HN4   N4  S3   115.52  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
 D8W  CONST_01  C4   C3  C2  C1     0.00   0.0  0
 D8W  CONST_02  C4   C5  C6  C1     0.00   0.0  0
 D8W  CONST_03  C5   C6  C1  C2     0.00   0.0  0
 D8W  CONST_04  C5   C4  C3  C2     0.00   0.0  0
 D8W  CONST_05  C6   C1  C2  C3     0.00   0.0  0
 D8W  CONST_06  C6   C5  C4  C3     0.00   0.0  0
 D8W  CONST_07  N3   C8  S2  C7     0.00   0.0  0
 D8W  CONST_08  C8   N3  N2  C7     0.00   0.0  0
 D8W  CONST_09  N3   N2  C7  S2     0.00   0.0  0
 D8W  CONST_10  N2   N3  C8  S2     0.00   0.0  0
 D8W  CONST_11  C8   S2  C7  N2     0.00   0.0  0
 D8W  CONST_12  S1   C6  C1  C2   180.00   0.0  0
 D8W  CONST_13  S1   C6  C5  C4   180.00   0.0  0
 D8W  CONST_14  C8   S2  C7  N1   180.00   0.0  0
 D8W  CONST_15  N3   N2  C7  N1   180.00   0.0  0
 D8W  CONST_16  S3   C8  S2  C7   180.00   0.0  0
 D8W  CONST_17  S3   C8  N3  N2   180.00   0.0  0
 D8W  CONST_18  H3   C3  C2  C1   180.00   0.0  0
 D8W  CONST_19  H5   C5  C6  C1   180.00   0.0  0
 D8W  CONST_20  H4   C4  C3  C2   180.00   0.0  0
 D8W  CONST_21  H1   C1  C2  C3   180.00   0.0  0
 D8W  CONST_22  H2   C2  C3  C4   180.00   0.0  0
 D8W  CONST_23  S2   C7  N1  S1   180.00   0.0  0
 D8W  CONST_24  N2   C7  N1  S1     0.00   0.0  0
 D8W  CONST_25  HN1  N1  C7  S2     0.00   0.0  0
 D8W  Var_01    O1   S1  C6  C1  -166.38  30.0  2
 D8W  Var_02    C7   N1  S1  C6    62.61  30.0  3
 D8W  Var_03    O3   S3  C8  S2  -151.09  30.0  2
 D8W  Var_04    HN4  N4  S3  C8    97.51  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
 D8W  plan-1  N1   0.020
 D8W  plan-1  C7   0.020
 D8W  plan-1  S2   0.020
 D8W  plan-1  N2   0.020
 D8W  plan-1  N3   0.020
 D8W  plan-1  C8   0.020
 D8W  plan-1  S3   0.020
 D8W  plan-2  C1   0.020
 D8W  plan-2  C2   0.020
 D8W  plan-2  C3   0.020
 D8W  plan-2  C4   0.020
 D8W  plan-2  C5   0.020
 D8W  plan-2  C6   0.020
 D8W  plan-2  S1   0.020
 D8W  plan-2  H1   0.020
 D8W  plan-2  H2   0.020
 D8W  plan-2  H3   0.020
 D8W  plan-2  H4   0.020
 D8W  plan-2  H5   0.020
 D8W  plan-3  S1   0.020
 D8W  plan-3  N1   0.020
 D8W  plan-3  C7   0.020
 D8W  plan-3  HN1  0.020

