# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 09:24:47 2021
#   Inital geometry file: a 63 line input string
#   Ligand name: N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[S](=O)(Nc1scnn1)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
 W6G  W6G  N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide  ligand  22  15  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W6G
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
 W6G  C10   C  CR6   0  -0.190  -48.2545  -31.5177  3.2579
 W6G  C13   C  CR16  0  -0.230  -49.2297  -34.0157  3.8753
 W6G  C15   C  CR16  0  -0.229  -49.4481  -31.6216  3.9613
 W6G  C05   C  CR5   0   0.315  -46.8872  -29.3924  5.4312
 W6G  C08   C  CR15  0  -0.198  -47.7861  -28.7764  7.5129
 W6G  C11   C  CR16  0  -0.231  -47.5414  -32.6407  2.8535
 W6G  C12   C  CR16  0  -0.240  -48.0392  -33.8942  3.1688
 W6G  C14   C  CR16  0  -0.239  -49.9312  -32.8847  4.2694
 W6G  N04   N  NC1   0  -0.785  -46.5027  -29.6031  4.1278
 W6G  N06   N  N     0  -0.276  -46.1522  -29.7698  6.4270
 W6G  N07   N  N     0  -0.220  -46.6696  -29.4067  7.6193
 W6G  O01   O  OS    0  -0.625  -48.6453  -28.9340  3.0542
 W6G  O03   O  OS    0  -0.621  -46.7915  -29.9907  1.6993
 W6G  S02   S  S     0   1.362  -47.5957  -29.9221  2.8985
 W6G  S09   S  S2    0   0.219  -48.3157  -28.5368  5.8921
 W6G  H131  H  HCR6  0   0.279  -49.6145  -34.9979  4.1146
 W6G  H151  H  HCR6  0   0.289  -50.0048  -30.7435  4.2583
 W6G  H081  H  HCR5  0   0.325  -48.3618  -28.4305  8.3589
 W6G  H111  H  HCR6  0   0.292  -46.6173  -32.5498  2.2985
 W6G  H121  H  HCR6  0   0.279  -47.4975  -34.7774  2.8591
 W6G  H141  H  HCR6  0   0.279  -50.8604  -32.9819  4.8139
 W6G  H041  H  HNC1  0   0.443  -45.5994  -30.0576  4.0282

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
 W6G  O03  S02   double    1.446  0.020  1.446
 W6G  S02  O01   double    1.450  0.020  1.450
 W6G  S02  C10   single    1.763  0.020  1.763
 W6G  S02  N04   single    1.676  0.020  1.676
 W6G  C11  C12   aromatic  1.385  0.020  1.385
 W6G  C11  C10   aromatic  1.390  0.020  1.390
 W6G  C12  C13   aromatic  1.390  0.020  1.390
 W6G  C10  C15   aromatic  1.389  0.020  1.389
 W6G  C13  C14   aromatic  1.388  0.020  1.388
 W6G  C15  C14   aromatic  1.387  0.020  1.387
 W6G  N04  C05   single    1.375  0.020  1.375
 W6G  C05  S09   aromatic  1.728  0.020  1.728
 W6G  C05  N06   aromatic  1.294  0.020  1.294
 W6G  S09  C08   aromatic  1.722  0.020  1.722
 W6G  N06  N07   aromatic  1.349  0.020  1.349
 W6G  C08  N07   aromatic  1.287  0.020  1.287
 W6G  C13  H131  single    0.930  0.020  1.080
 W6G  C15  H151  single    0.930  0.020  1.080
 W6G  C08  H081  single    0.930  0.020  1.080
 W6G  C11  H111  single    0.930  0.020  1.080
 W6G  C12  H121  single    0.930  0.020  1.080
 W6G  C14  H141  single    0.930  0.020  1.080
 W6G  N04  H041  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
 W6G  S02   C10  C11  118.69  3.000
 W6G  C11   C10  C15  121.84  3.000
 W6G  S02   C10  C15  119.46  3.000
 W6G  H131  C13  C14  119.82  3.000
 W6G  H131  C13  C12  119.77  3.000
 W6G  C14   C13  C12  120.40  3.000
 W6G  H151  C15  C14  119.94  3.000
 W6G  H151  C15  C10  121.38  3.000
 W6G  C14   C15  C10  118.67  3.000
 W6G  S09   C05  N06  114.13  3.000
 W6G  N06   C05  N04  121.73  3.000
 W6G  S09   C05  N04  124.05  3.000
 W6G  H081  C08  S09  121.93  3.000
 W6G  H081  C08  N07  123.68  3.000
 W6G  S09   C08  N07  114.39  3.000
 W6G  H111  C11  C12  119.99  3.000
 W6G  H111  C11  C10  121.29  3.000
 W6G  C12   C11  C10  118.72  3.000
 W6G  H121  C12  C11  119.60  3.000
 W6G  H121  C12  C13  120.22  3.000
 W6G  C11   C12  C13  120.18  3.000
 W6G  H141  C14  C15  119.54  3.000
 W6G  H141  C14  C13  120.26  3.000
 W6G  C15   C14  C13  120.19  3.000
 W6G  H041  N04  S02  115.01  3.000
 W6G  H041  N04  C05  114.21  3.000
 W6G  S02   N04  C05  122.83  3.000
 W6G  N07   N06  C05  112.56  3.000
 W6G  N06   N07  C08  113.05  3.000
 W6G  O03   S02  O01  121.61  3.000
 W6G  O01   S02  N04  105.29  3.000
 W6G  O03   S02  N04  104.76  3.000
 W6G  N04   S02  C10  105.46  3.000
 W6G  O01   S02  C10  108.92  3.000
 W6G  O03   S02  C10  109.51  3.000
 W6G  C08   S09  C05   85.86  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
 W6G  CONST_01  C13   C12  C11  C10     0.00   0.0  0
 W6G  CONST_02  C13   C14  C15  C10     0.00   0.0  0
 W6G  CONST_03  C12   C11  C10  C15     0.00   0.0  0
 W6G  CONST_04  C12   C13  C14  C15     0.00   0.0  0
 W6G  CONST_05  N07   C08  S09  C05     0.00   0.0  0
 W6G  CONST_06  C08   N07  N06  C05     0.00   0.0  0
 W6G  CONST_07  N06   C05  S09  C08     0.00   0.0  0
 W6G  CONST_08  C14   C13  C12  C11     0.00   0.0  0
 W6G  CONST_09  C14   C15  C10  C11     0.00   0.0  0
 W6G  CONST_10  S09   C08  N07  N06     0.00   0.0  0
 W6G  CONST_11  S09   C05  N06  N07     0.00   0.0  0
 W6G  CONST_12  N04   C05  S09  C08   180.00   0.0  0
 W6G  CONST_13  S02   C10  C11  C12   180.00   0.0  0
 W6G  CONST_14  S02   C10  C15  C14   180.00   0.0  0
 W6G  CONST_15  N07   N06  C05  N04   180.00   0.0  0
 W6G  CONST_16  H121  C12  C11  C10   180.00   0.0  0
 W6G  CONST_17  H141  C14  C15  C10   180.00   0.0  0
 W6G  CONST_18  H111  C11  C12  C13   180.00   0.0  0
 W6G  CONST_19  H151  C15  C14  C13   180.00   0.0  0
 W6G  CONST_20  H131  C13  C14  C15   180.00   0.0  0
 W6G  CONST_21  H081  C08  S09  C05   180.00   0.0  0
 W6G  CONST_24  H041  N04  C05  N06     0.00   0.0  0
 W6G  Var_01    C05   N04  S02  C10   -68.00  30.0  3
 W6G  Var_02    O03   S02  C10  C15  -152.83  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
 W6G  plan-1  C05   0.020
 W6G  plan-1  C08   0.020
 W6G  plan-1  N04   0.020
 W6G  plan-1  N06   0.020
 W6G  plan-1  N07   0.020
 W6G  plan-1  S09   0.020
 W6G  plan-1  H081  0.020
 W6G  plan-2  C10   0.020
 W6G  plan-2  C13   0.020
 W6G  plan-2  C15   0.020
 W6G  plan-2  C11   0.020
 W6G  plan-2  C12   0.020
 W6G  plan-2  C14   0.020
 W6G  plan-2  S02   0.020
 W6G  plan-2  H131  0.020
 W6G  plan-2  H151  0.020
 W6G  plan-2  H111  0.020
 W6G  plan-2  H121  0.020
 W6G  plan-2  H141  0.020
 W6G  plan-3  C05   0.020
 W6G  plan-3  N04   0.020
 W6G  plan-3  S02   0.020
 W6G  plan-3  H041  0.020

