# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 22:19:18 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 1,2-benzisothiazol-3(2H)-one 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N[S](=O)(=O)c2ccccc12
#
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
 LSA  LSA  '1,2-benzisothiazol-3(2H)-one 1,1-dioxide'  ligand  17  12  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LSA
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
 LSA  C4   C  CR16  0  -0.239   2.6454  -1.3355  -0.0002
 LSA  C5   C  CR16  0  -0.263   1.2916  -1.6551   0.0179
 LSA  C6   C  CR56  0  -0.220   0.4046  -0.6000   0.0085
 LSA  C7   C  CR5   0   0.584  -0.3236   1.6796  -0.0318
 LSA  C3   C  CR16  0  -0.228   3.0706  -0.0107  -0.0261
 LSA  S10  S  S     0   1.463  -1.3538  -0.7088   0.0256
 LSA  N9   N  NR15  0  -0.843  -1.4970   0.9649  -0.0051
 LSA  O8   O  O     0  -0.400  -0.2472   2.8818  -0.0599
 LSA  C1   C  CR56  0   0.036   0.8090   0.7225  -0.0196
 LSA  C2   C  CR16  0  -0.275   2.1555   1.0351  -0.0371
 LSA  O12  O  OS    0  -0.618  -1.8462  -1.2298   1.2838
 LSA  O11  O  OS    0  -0.617  -1.8719  -1.2798  -1.2001
 LSA  H4   H  HCR6  0   0.290   3.3773  -2.1312   0.0060
 LSA  H5   H  HCR6  0   0.300   0.9601  -2.6844   0.0383
 LSA  H3   H  HCR6  0   0.287   4.1298   0.2062  -0.0397
 LSA  HN9  H  HNR5  0   0.456  -2.4108   1.4046  -0.0286
 LSA  H2   H  HCR6  0   0.286   2.4857   2.0650  -0.0591

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
 LSA  C4   C5   aromatic  1.391  0.020  1.391
 LSA  C4   C3   aromatic  1.392  0.020  1.392
 LSA  C4   H4   single    0.930  0.020  1.080
 LSA  C5   C6   aromatic  1.378  0.020  1.378
 LSA  C5   H5   single    0.930  0.020  1.080
 LSA  C6   S10  single    1.762  0.020  1.762
 LSA  C6   C1   aromatic  1.383  0.020  1.383
 LSA  C7   N9   single    1.374  0.020  1.374
 LSA  C7   O8   double    1.205  0.020  1.205
 LSA  C7   C1   single    1.483  0.020  1.483
 LSA  C3   C2   aromatic  1.390  0.020  1.390
 LSA  C3   H3   single    0.930  0.020  1.080
 LSA  S10  N9   single    1.680  0.020  1.680
 LSA  S10  O12  double    1.448  0.020  1.448
 LSA  S10  O11  double    1.448  0.020  1.448
 LSA  N9   HN9  single    0.860  0.020  1.020
 LSA  C1   C2   aromatic  1.382  0.020  1.382
 LSA  C2   H2   single    0.930  0.020  1.080

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
 LSA  H4   C4   C3   119.60  3.000
 LSA  H4   C4   C5   119.31  3.000
 LSA  C3   C4   C5   121.08  3.000
 LSA  H5   C5   C6   122.10  3.000
 LSA  H5   C5   C4   121.14  3.000
 LSA  C6   C5   C4   116.76  3.000
 LSA  C1   C6   S10  110.55  3.000
 LSA  C1   C6   C5   122.94  3.000
 LSA  S10  C6   C5   126.50  3.000
 LSA  C1   C7   O8   126.56  3.000
 LSA  C1   C7   N9   108.44  3.000
 LSA  O8   C7   N9   125.00  3.000
 LSA  H3   C3   C2   119.61  3.000
 LSA  H3   C3   C4   119.37  3.000
 LSA  C2   C3   C4   121.02  3.000
 LSA  O11  S10  O12  118.16  3.000
 LSA  O11  S10  N9   110.30  3.000
 LSA  O12  S10  N9   110.20  3.000
 LSA  O11  S10  C6   111.92  3.000
 LSA  O12  S10  C6   111.72  3.000
 LSA  N9   S10  C6    91.34  3.000
 LSA  HN9  N9   S10  120.60  3.000
 LSA  HN9  N9   C7   122.91  3.000
 LSA  S10  N9   C7   116.47  3.000
 LSA  C2   C1   C7   126.72  3.000
 LSA  C2   C1   C6   120.08  3.000
 LSA  C7   C1   C6   113.20  3.000
 LSA  H2   C2   C1   120.86  3.000
 LSA  H2   C2   C3   121.04  3.000
 LSA  C1   C2   C3   118.11  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
 LSA  CONST_01  C1   C6   C5  C4     0.00   0.0  0
 LSA  CONST_02  C1   C2   C3  C4     0.00   0.0  0
 LSA  CONST_03  C2   C3   C4  C5     0.00   0.0  0
 LSA  CONST_04  C2   C1   C6  C5     0.00   0.0  0
 LSA  CONST_05  C3   C4   C5  C6     0.00   0.0  0
 LSA  CONST_06  C3   C2   C1  C6     0.00   0.0  0
 LSA  CONST_07  C1   C7   N9  S10    0.00   0.0  0
 LSA  CONST_08  O8   C7   N9  S10  180.00   0.0  0
 LSA  CONST_09  H2   C2   C3  C4   180.00   0.0  0
 LSA  CONST_10  H3   C3   C4  C5   180.00   0.0  0
 LSA  CONST_11  H4   C4   C5  C6   180.00   0.0  0
 LSA  CONST_12  H5   C5   C4  C3   180.00   0.0  0
 LSA  CONST_13  HN9  N9   C7  C1   180.00   0.0  0
 LSA  Var_01    O12  S10  C6  C5    67.76  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
 LSA  plan-1  C4   0.020
 LSA  plan-1  C5   0.020
 LSA  plan-1  C6   0.020
 LSA  plan-1  C7   0.020
 LSA  plan-1  C3   0.020
 LSA  plan-1  S10  0.020
 LSA  plan-1  N9   0.020
 LSA  plan-1  O8   0.020
 LSA  plan-1  C1   0.020
 LSA  plan-1  C2   0.020
 LSA  plan-1  H4   0.020
 LSA  plan-1  H5   0.020
 LSA  plan-1  H3   0.020
 LSA  plan-1  HN9  0.020
 LSA  plan-1  H2   0.020

