# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 07:13:02 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 5-amino-1,3,4-thiadiazole-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc(nn1)[S](N)(=O)=O
#
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
 1SA  1SA  5-amino-1,3,4-thiadiazole-2-sulfonamide  ligand  14  10  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1SA
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
 1SA  S1    S  S     0   1.381  -1.7046  -0.0047   0.3702
 1SA  O1    O  OS    0  -0.644  -1.9178   1.1998  -0.4146
 1SA  O2    O  OS    0  -0.643  -2.1469  -0.0628   1.7492
 1SA  N1    N  NC2   0  -0.882  -2.2650  -1.3573  -0.3603
 1SA  N2    N  N     0  -0.178   0.6686  -1.1522   0.9520
 1SA  N3    N  N     0  -0.308   1.9913  -1.1200   0.7818
 1SA  S2    S  S2    0   0.237   1.0527   0.8167  -0.6159
 1SA  C1    C  CR5   0  -0.180   0.0417  -0.2387   0.3074
 1SA  C2    C  CR5   0   0.326   2.3697  -0.1433  -0.0162
 1SA  N4    N  NH2   0  -0.811   3.6397   0.1130  -0.3185
 1SA  HN11  H  HNC2  0   0.430  -3.1654  -1.6532   0.0016
 1SA  HN12  H  HNC2  0   0.425  -2.2610  -1.3134  -1.3733
 1SA  HN41  H  HNH2  0   0.426   3.8910   0.7656  -1.0404
 1SA  HN42  H  HNH2  0   0.421   4.3439  -0.5492  -0.0356

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
 1SA  S1  O1    double    1.453  0.020  1.453
 1SA  S1  O2    double    1.449  0.020  1.449
 1SA  S1  N1    single    1.636  0.020  1.636
 1SA  S1  C1    single    1.763  0.020  1.763
 1SA  N1  HN11  single    0.890  0.020  1.040
 1SA  N1  HN12  single    0.890  0.020  1.040
 1SA  N2  N3    aromatic  1.334  0.020  1.334
 1SA  N2  C1    aromatic  1.282  0.020  1.282
 1SA  N3  C2    aromatic  1.317  0.020  1.317
 1SA  S2  C1    aromatic  1.729  0.020  1.729
 1SA  S2  C2    aromatic  1.737  0.020  1.737
 1SA  C2  N4    single    1.330  0.020  1.330
 1SA  N4  HN41  single    0.860  0.020  1.020
 1SA  N4  HN42  single    0.860  0.020  1.020

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
 1SA  C1    S1  N1    102.34  3.000
 1SA  C1    S1  O2    109.32  3.000
 1SA  N1    S1  O2    106.68  3.000
 1SA  C1    S1  O1    103.66  3.000
 1SA  N1    S1  O1    113.19  3.000
 1SA  O2    S1  O1    120.14  3.000
 1SA  HN12  N1  HN11  111.87  3.000
 1SA  HN12  N1  S1    114.13  3.000
 1SA  HN11  N1  S1    112.69  3.000
 1SA  C1    N2  N3    113.80  3.000
 1SA  C2    N3  N2    112.34  3.000
 1SA  C2    S2  C1     85.50  3.000
 1SA  S2    C1  N2    114.69  3.000
 1SA  S2    C1  S1    121.15  3.000
 1SA  N2    C1  S1    124.13  3.000
 1SA  N4    C2  S2    122.61  3.000
 1SA  N4    C2  N3    123.71  3.000
 1SA  S2    C2  N3    113.66  3.000
 1SA  HN42  N4  HN41  116.99  3.000
 1SA  HN42  N4  C2    118.49  3.000
 1SA  HN41  N4  C2    121.80  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
 1SA  CONST_01  S2    C2  N3  N2    0.00   0.0  0
 1SA  CONST_02  C2    S2  C1  N2    0.00   0.0  0
 1SA  CONST_03  S2    C1  N2  N3    0.00   0.0  0
 1SA  CONST_04  C1    S2  C2  N3    0.00   0.0  0
 1SA  CONST_05  C2    N3  N2  C1    0.00   0.0  0
 1SA  CONST_06  N3    N2  C1  S1  180.00   0.0  0
 1SA  CONST_07  C2    S2  C1  S1  180.00   0.0  0
 1SA  CONST_08  N4    C2  N3  N2  180.00   0.0  0
 1SA  CONST_09  N4    C2  S2  C1  180.00   0.0  0
 1SA  CONST_10  HN41  N4  C2  N3  180.00   0.0  0
 1SA  CONST_11  HN42  N4  C2  N3    0.00   0.0  0
 1SA  Var_01    N2    C1  S1  O1  175.17  30.0  2
 1SA  Var_02    HN11  N1  S1  C1  148.77  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
 1SA  plan-1  S1    0.020
 1SA  plan-1  N2    0.020
 1SA  plan-1  N3    0.020
 1SA  plan-1  S2    0.020
 1SA  plan-1  C1    0.020
 1SA  plan-1  C2    0.020
 1SA  plan-1  N4    0.020
 1SA  plan-2  C2    0.020
 1SA  plan-2  N4    0.020
 1SA  plan-2  HN41  0.020
 1SA  plan-2  HN42  0.020

