# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 04:43:54 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc2C(=O)N[S](=O)(=O)c2c1
#
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
 IL5  IL5  '3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide'  ligand  22  16  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IL5
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
 IL5  C2  C  CR16  0  -0.250  -0.4288   0.6665   0.0668
 IL5  C3  C  CR56  0  -0.205   0.8587   0.1763   0.0351
 IL5  S2  S  S     0   1.472   2.3400   1.1340   0.0749
 IL5  O3  O  OS    0  -0.608   2.5038   1.8080   1.3439
 IL5  O4  O  OS    0  -0.609   2.5114   1.8997  -1.1402
 IL5  N2  N  NR15  0  -0.843   3.2804  -0.2570   0.0238
 IL5  C7  C  CR5   0   0.595   2.6101  -1.4524  -0.0412
 IL5  O5  O  O     0  -0.389   3.1239  -2.5392  -0.0967
 IL5  C4  C  CR56  0   0.046   1.1501  -1.1714  -0.0293
 IL5  C5  C  CR16  0  -0.267   0.1311  -2.1045  -0.0727
 IL5  C6  C  CR16  0  -0.193  -1.1778  -1.6475  -0.0488
 IL5  C1  C  CR6   0  -0.196  -1.4399  -0.2825   0.0192
 IL5  S1  S  S     0   1.374  -3.1369   0.2581   0.0729
 IL5  O1  O  OS    0  -0.651  -3.8970  -0.6750   0.8862
 IL5  O2  O  OS    0  -0.636  -3.1205   1.6654   0.4365
 IL5  N1  N  NC2   0  -0.886  -3.5936  -0.0043  -1.4827
 IL5  H1  H  HCR6  0   0.322  -0.6362   1.7265   0.1258
 IL5  H2  H  HNR5  0   0.460   4.2930  -0.1932   0.0108
 IL5  H3  H  HCR6  0   0.299   0.3441  -3.1633  -0.1219
 IL5  H4  H  HCR6  0   0.311  -1.9897  -2.3610  -0.0826
 IL5  H5  H  HNC2  0   0.424  -3.3048   0.7292  -2.1217
 IL5  H6  H  HNC2  0   0.428  -4.5883  -0.1902  -1.5644

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
 IL5  O4  S2  double    1.446  0.020  1.446
 IL5  O5  C7  double    1.203  0.020  1.203
 IL5  N2  C7  single    1.372  0.020  1.372
 IL5  N2  S2  single    1.680  0.020  1.680
 IL5  C7  C4  single    1.487  0.020  1.487
 IL5  S2  C3  single    1.764  0.020  1.764
 IL5  S2  O3  double    1.446  0.020  1.446
 IL5  C4  C5  aromatic  1.382  0.020  1.382
 IL5  C4  C3  aromatic  1.380  0.020  1.380
 IL5  C5  C6  aromatic  1.387  0.020  1.387
 IL5  C3  C2  aromatic  1.378  0.020  1.378
 IL5  C6  C1  aromatic  1.392  0.020  1.392
 IL5  C2  C1  aromatic  1.387  0.020  1.387
 IL5  C1  S1  single    1.782  0.020  1.782
 IL5  N1  S1  single    1.642  0.020  1.642
 IL5  O2  S1  double    1.454  0.020  1.454
 IL5  S1  O1  double    1.453  0.020  1.453
 IL5  C2  H1  single    0.930  0.020  1.080
 IL5  N2  H2  single    0.860  0.020  1.020
 IL5  C5  H3  single    0.930  0.020  1.080
 IL5  C6  H4  single    0.930  0.020  1.080
 IL5  N1  H5  single    0.890  0.020  1.040
 IL5  N1  H6  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
 IL5  H1  C2  C1  122.17  3.000
 IL5  H1  C2  C3  121.93  3.000
 IL5  C1  C2  C3  115.90  3.000
 IL5  C4  C3  S2  110.72  3.000
 IL5  C4  C3  C2  123.07  3.000
 IL5  S2  C3  C2  126.22  3.000
 IL5  N2  S2  O4  110.27  3.000
 IL5  N2  S2  O3  110.44  3.000
 IL5  O4  S2  O3  118.50  3.000
 IL5  O3  S2  C3  111.58  3.000
 IL5  N2  S2  C3   91.14  3.000
 IL5  O4  S2  C3  111.58  3.000
 IL5  H2  N2  C7  122.80  3.000
 IL5  H2  N2  S2  120.46  3.000
 IL5  C7  N2  S2  116.70  3.000
 IL5  C4  C7  O5  126.18  3.000
 IL5  C4  C7  N2  108.34  3.000
 IL5  O5  C7  N2  125.47  3.000
 IL5  C5  C4  C7  126.59  3.000
 IL5  C5  C4  C3  120.32  3.000
 IL5  C7  C4  C3  113.09  3.000
 IL5  H3  C5  C6  120.64  3.000
 IL5  H3  C5  C4  121.14  3.000
 IL5  C6  C5  C4  118.22  3.000
 IL5  H4  C6  C1  120.49  3.000
 IL5  H4  C6  C5  119.39  3.000
 IL5  C1  C6  C5  120.12  3.000
 IL5  S1  C1  C6  118.58  3.000
 IL5  S1  C1  C2  119.04  3.000
 IL5  C6  C1  C2  122.37  3.000
 IL5  N1  S1  O2  113.25  3.000
 IL5  O2  S1  O1  119.20  3.000
 IL5  N1  S1  O1  106.39  3.000
 IL5  O1  S1  C1  108.69  3.000
 IL5  O2  S1  C1  106.89  3.000
 IL5  N1  S1  C1  100.82  3.000
 IL5  H6  N1  H5  111.14  3.000
 IL5  H6  N1  S1  112.20  3.000
 IL5  H5  N1  S1  113.69  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
 IL5  CONST_01  C5  C4  C3  C2    0.00   0.0  0
 IL5  CONST_02  C5  C6  C1  C2    0.00   0.0  0
 IL5  CONST_03  C6  C5  C4  C3    0.00   0.0  0
 IL5  CONST_04  C6  C1  C2  C3    0.00   0.0  0
 IL5  CONST_05  C1  C6  C5  C4    0.00   0.0  0
 IL5  CONST_06  C1  C2  C3  C4    0.00   0.0  0
 IL5  CONST_07  C4  C7  N2  S2    0.00   0.0  0
 IL5  CONST_08  S1  C1  C2  C3  180.00   0.0  0
 IL5  CONST_09  S1  C1  C6  C5  180.00   0.0  0
 IL5  CONST_10  O5  C7  N2  S2  180.00   0.0  0
 IL5  CONST_11  H4  C6  C1  C2  180.00   0.0  0
 IL5  CONST_12  H3  C5  C4  C3  180.00   0.0  0
 IL5  CONST_13  H1  C2  C3  S2    0.00   0.0  0
 IL5  CONST_14  H2  N2  C7  C4  180.00   0.0  0
 IL5  Var_01    O4  S2  C3  C2  -68.45  30.0  1
 IL5  Var_02    C7  N2  S2  O3  114.41  30.0  1
 IL5  Var_03    N1  S1  C1  C2  107.16  30.0  2
 IL5  Var_04    H5  N1  S1  C1  -80.64  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
 IL5  plan-1  C2  0.020
 IL5  plan-1  C3  0.020
 IL5  plan-1  S2  0.020
 IL5  plan-1  N2  0.020
 IL5  plan-1  C7  0.020
 IL5  plan-1  O5  0.020
 IL5  plan-1  C4  0.020
 IL5  plan-1  C5  0.020
 IL5  plan-1  C6  0.020
 IL5  plan-1  C1  0.020
 IL5  plan-1  S1  0.020
 IL5  plan-1  H1  0.020
 IL5  plan-1  H2  0.020
 IL5  plan-1  H3  0.020
 IL5  plan-1  H4  0.020

