# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 14:53:51 2020
#   Inital geometry file: a 81 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
 3DB  3DB  5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide  ligand  27  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3DB
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
 3DB  C1    C  CR16  0  -0.222  -3.5622  -0.4160   1.1221
 3DB  C2    C  CR16  0  -0.245  -3.9877  -1.6425   1.6041
 3DB  C3    C  CR16  0  -0.228  -3.8389  -2.7861   0.8278
 3DB  C4    C  CR16  0  -0.247  -3.2675  -2.7099  -0.4347
 3DB  C5    C  CR16  0  -0.205  -2.8317  -1.4902  -0.9311
 3DB  C6    C  CR6   0  -0.206  -2.9847  -0.3594  -0.1415
 3DB  S1    S  S     0   1.391  -2.4484   1.2065  -0.7456
 3DB  O1    O  OS    0  -0.610  -2.2094   1.1220  -2.1675
 3DB  O2    O  OS    0  -0.631  -3.2877   2.2525  -0.1991
 3DB  N1    N  NC1   0  -0.833  -0.9733   1.4603   0.0343
 3DB  C7    C  CR5   0   0.383   0.1241   0.6805  -0.1406
 3DB  S2    S  S2    0   0.288   1.5624   0.9093   0.7935
 3DB  N2    N  N     0  -0.279   0.1870  -0.3002  -0.9919
 3DB  N3    N  N     0  -0.180   1.3736  -0.9239  -0.9624
 3DB  C8    C  CR5   0  -0.153   2.1877  -0.4169  -0.1130
 3DB  S3    S  S     0   1.393   3.8419  -1.0079   0.1307
 3DB  O3    O  OS    0  -0.642   4.1776  -0.5993   1.4804
 3DB  O4    O  OS    0  -0.626   3.8433  -2.3936  -0.2815
 3DB  N4    N  NC2   0  -0.887   4.7122  -0.1160  -0.9137
 3DB  H1    H  HCR6  0   0.292  -3.6835   0.4745   1.7241
 3DB  H2    H  HCR6  0   0.278  -4.4396  -1.7042   2.5846
 3DB  H3    H  HCR6  0   0.277  -4.1681  -3.7421   1.2123
 3DB  H4    H  HCR6  0   0.277  -3.1590  -3.6001  -1.0389
 3DB  H5    H  HCR6  0   0.288  -2.3815  -1.4294  -1.9111
 3DB  HN1   H  HNC1  0   0.458  -0.9829   2.1675   0.7587
 3DB  HN4   H  HNC2  0   0.435   5.0601  -0.6100  -1.7255
 3DB  HN4A  H  HNC2  0   0.435   5.3817   0.5153  -0.4921

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
 3DB  C1  C2    aromatic  1.385  0.020  1.385
 3DB  C1  C6    aromatic  1.390  0.020  1.390
 3DB  C2  C3    aromatic  1.390  0.020  1.390
 3DB  C3  C4    aromatic  1.388  0.020  1.388
 3DB  C4  C5    aromatic  1.387  0.020  1.387
 3DB  C5  C6    aromatic  1.388  0.020  1.388
 3DB  C6  S1    aromatic  1.762  0.020  1.762
 3DB  S1  O1    aromatic  1.444  0.020  1.444
 3DB  S1  O2    double    1.448  0.020  1.448
 3DB  S1  N1    aromatic  1.688  0.020  1.688
 3DB  N1  C7    aromatic  1.358  0.020  1.358
 3DB  C7  S2    aromatic  1.730  0.020  1.730
 3DB  C7  N2    aromatic  1.300  0.020  1.300
 3DB  S2  C8    aromatic  1.724  0.020  1.724
 3DB  N2  N3    aromatic  1.341  0.020  1.341
 3DB  N3  C8    aromatic  1.281  0.020  1.281
 3DB  C8  S3    aromatic  1.773  0.020  1.773
 3DB  S3  O3    aromatic  1.450  0.020  1.450
 3DB  S3  O4    aromatic  1.446  0.020  1.446
 3DB  S3  N4    aromatic  1.626  0.020  1.626
 3DB  C1  H1    aromatic  0.930  0.020  1.080
 3DB  C2  H2    aromatic  0.930  0.020  1.080
 3DB  C3  H3    single    0.930  0.020  1.080
 3DB  C4  H4    single    0.930  0.020  1.080
 3DB  C5  H5    single    0.930  0.020  1.080
 3DB  N1  HN1   single    0.860  0.020  1.020
 3DB  N4  HN4   single    0.890  0.020  1.040
 3DB  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
 3DB  H1    C1  C6   121.26  3.000
 3DB  H1    C1  C2   120.06  3.000
 3DB  C6    C1  C2   118.68  3.000
 3DB  H2    C2  C3   120.27  3.000
 3DB  H2    C2  C1   119.64  3.000
 3DB  C3    C2  C1   120.09  3.000
 3DB  H3    C3  C4   119.81  3.000
 3DB  H3    C3  C2   119.74  3.000
 3DB  C4    C3  C2   120.45  3.000
 3DB  H4    C4  C5   119.51  3.000
 3DB  H4    C4  C3   120.29  3.000
 3DB  C5    C4  C3   120.21  3.000
 3DB  H5    C5  C6   121.09  3.000
 3DB  H5    C5  C4   120.34  3.000
 3DB  C6    C5  C4   118.58  3.000
 3DB  S1    C6  C5   119.71  3.000
 3DB  S1    C6  C1   118.30  3.000
 3DB  C5    C6  C1   121.99  3.000
 3DB  N1    S1  O2   102.91  3.000
 3DB  N1    S1  O1   108.60  3.000
 3DB  O2    S1  O1   120.64  3.000
 3DB  N1    S1  C6   103.96  3.000
 3DB  O2    S1  C6   109.64  3.000
 3DB  O1    S1  C6   109.63  3.000
 3DB  HN1   N1  C7   120.07  3.000
 3DB  HN1   N1  S1   115.30  3.000
 3DB  C7    N1  S1   124.10  3.000
 3DB  N2    C7  S2   114.40  3.000
 3DB  N2    C7  N1   123.83  3.000
 3DB  S2    C7  N1   121.77  3.000
 3DB  C8    S2  C7    85.18  3.000
 3DB  N3    N2  C7   112.29  3.000
 3DB  C8    N3  N2   113.13  3.000
 3DB  S3    C8  N3   123.50  3.000
 3DB  S3    C8  S2   121.50  3.000
 3DB  N3    C8  S2   115.00  3.000
 3DB  N4    S3  O4   110.01  3.000
 3DB  N4    S3  O3   108.63  3.000
 3DB  O4    S3  O3   122.37  3.000
 3DB  N4    S3  C8   103.19  3.000
 3DB  O4    S3  C8   106.33  3.000
 3DB  O3    S3  C8   104.48  3.000
 3DB  HN4A  N4  HN4  114.28  3.000
 3DB  HN4A  N4  S3   115.38  3.000
 3DB  HN4   N4  S3   115.56  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
 3DB  CONST_01  C4   C3  C2  C1     0.00   0.0  0
 3DB  CONST_02  C4   C5  C6  C1     0.00   0.0  0
 3DB  CONST_03  C5   C6  C1  C2     0.00   0.0  0
 3DB  CONST_04  C5   C4  C3  C2     0.00   0.0  0
 3DB  CONST_05  C6   C1  C2  C3     0.00   0.0  0
 3DB  CONST_06  C6   C5  C4  C3     0.00   0.0  0
 3DB  CONST_07  N3   C8  S2  C7     0.00   0.0  0
 3DB  CONST_08  C8   N3  N2  C7     0.00   0.0  0
 3DB  CONST_09  N3   N2  C7  S2     0.00   0.0  0
 3DB  CONST_10  N2   N3  C8  S2     0.00   0.0  0
 3DB  CONST_11  C8   S2  C7  N2     0.00   0.0  0
 3DB  CONST_12  S1   C6  C1  C2   180.00   0.0  0
 3DB  CONST_13  S1   C6  C5  C4   180.00   0.0  0
 3DB  CONST_14  C8   S2  C7  N1   180.00   0.0  0
 3DB  CONST_15  N3   N2  C7  N1   180.00   0.0  0
 3DB  CONST_16  S3   C8  S2  C7   180.00   0.0  0
 3DB  CONST_17  S3   C8  N3  N2   180.00   0.0  0
 3DB  CONST_18  H1   C1  C2  C3   180.00   0.0  0
 3DB  CONST_19  H2   C2  C3  C4   180.00   0.0  0
 3DB  CONST_20  H3   C3  C2  C1   180.00   0.0  0
 3DB  CONST_21  H5   C5  C6  C1   180.00   0.0  0
 3DB  CONST_22  H4   C4  C3  C2   180.00   0.0  0
 3DB  CONST_23  O1   S1  C6  C1   180.00   0.0  0
 3DB  CONST_25  O1   S1  C6  C5     0.00   0.0  0
 3DB  CONST_28  S2   C7  N1  S1   180.00   0.0  0
 3DB  CONST_29  N2   C7  N1  S1     0.00   0.0  0
 3DB  CONST_36  HN1  N1  C7  S2     0.00   0.0  0
 3DB  Var_01    HN4  N4  S3  C8  -108.22  30.0  1

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
 3DB  plan-1  N1   0.020
 3DB  plan-1  C7   0.020
 3DB  plan-1  S2   0.020
 3DB  plan-1  N2   0.020
 3DB  plan-1  N3   0.020
 3DB  plan-1  C8   0.020
 3DB  plan-1  S3   0.020
 3DB  plan-2  C1   0.020
 3DB  plan-2  C2   0.020
 3DB  plan-2  C3   0.020
 3DB  plan-2  C4   0.020
 3DB  plan-2  C5   0.020
 3DB  plan-2  C6   0.020
 3DB  plan-2  S1   0.020
 3DB  plan-2  H1   0.020
 3DB  plan-2  H2   0.020
 3DB  plan-2  H3   0.020
 3DB  plan-2  H4   0.020
 3DB  plan-2  H5   0.020
 3DB  plan-3  S1   0.020
 3DB  plan-3  N1   0.020
 3DB  plan-3  C7   0.020
 3DB  plan-3  HN1  0.020

