# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 14:07:54 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 1-methyl-3-oxo-1,3-dihydro-2,1-benzisothiazole-5-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1SC(=O)c2cc(ccc12)[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
 SG2  SG2  1-methyl-3-oxo-1,3-dihydro-2,1-benzisothiazole-5-sulfonamide  ligand  23  15  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SG2
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
 SG2  S1    S  S     0   1.363  -0.0562  -0.1012  -3.0286
 SG2  C2    C  CR6   0  -0.239   0.2762  -0.0425  -1.2986
 SG2  C3    C  CR16  0  -0.215   1.6049  -0.0067  -0.8443
 SG2  C4    C  CR16  0  -0.309   1.8975   0.0353   0.4968
 SG2  C5    C  CR56  0   0.537   0.8327   0.0433   1.4148
 SG2  N     N  NR5   0  -0.685   0.9363   0.1026   2.7563
 SG2  C6    C  CH3   0  -0.521   2.1555  -0.0562   3.5204
 SG2  S7    S  S2    0   0.299  -0.5725   0.0025   3.5444
 SG2  C8    C  CR5   0   0.163  -1.4769  -0.0520   2.0098
 SG2  O9    O  OC    0  -0.393  -2.6813  -0.1043   1.9482
 SG2  C10   C  CR56  0  -0.090  -0.4917  -0.0158   0.9473
 SG2  C11   C  CR16  0  -0.238  -0.7785  -0.0511  -0.4115
 SG2  N12   N  NC2   0  -0.886  -0.3880   1.4862  -3.3503
 SG2  O13   O  OS    0  -0.651   1.1498  -0.5755  -3.6951
 SG2  O14   O  OS    0  -0.665  -1.3001  -0.8201  -3.2635
 SG2  H31   H  HCR6  0   0.294   2.4201  -0.0153  -1.5546
 SG2  H41   H  HCR6  0   0.295   2.9275   0.0576   0.8225
 SG2  H61   H  HCH3  0   0.275   2.0232   0.3776   4.5083
 SG2  H62   H  HCH3  0   0.264   2.4322  -1.1059   3.6242
 SG2  H63   H  HCH3  0   0.273   2.9618   0.4838   3.0305
 SG2  H111  H  HCR6  0   0.298  -1.8070  -0.0937  -0.7471
 SG2  H121  H  HNC2  0   0.419  -0.8255   1.5943  -4.2613
 SG2  H122  H  HNC2  0   0.415   0.4372   2.0749  -3.2924

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
 SG2  S1   C2    single    1.763  0.020  1.763
 SG2  S1   N12   single    1.653  0.020  1.653
 SG2  S1   O13   double    1.457  0.020  1.457
 SG2  S1   O14   double    1.456  0.020  1.456
 SG2  C2   C3    aromatic  1.405  0.020  1.405
 SG2  C2   C11   aromatic  1.378  0.020  1.378
 SG2  C3   C4    aromatic  1.373  0.020  1.373
 SG2  C3   H31   single    0.930  0.020  1.080
 SG2  C4   C5    aromatic  1.406  0.020  1.406
 SG2  C4   H41   single    0.930  0.020  1.080
 SG2  C5   N     aromatic  1.347  0.020  1.347
 SG2  C5   C10   aromatic  1.406  0.020  1.406
 SG2  N    C6    single    1.448  0.020  1.448
 SG2  N    S7    aromatic  1.705  0.020  1.705
 SG2  C6   H61   single    0.970  0.020  1.090
 SG2  C6   H62   single    0.970  0.020  1.090
 SG2  C6   H63   single    0.970  0.020  1.090
 SG2  S7   C8    aromatic  1.782  0.020  1.782
 SG2  C8   O9    double    1.207  0.020  1.207
 SG2  C8   C10   aromatic  1.449  0.020  1.449
 SG2  C10  C11   aromatic  1.389  0.020  1.389
 SG2  C11  H111  single    0.930  0.020  1.080
 SG2  N12  H121  single    0.890  0.020  1.040
 SG2  N12  H122  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
 SG2  O14   S1   O13   118.20  3.000
 SG2  O14   S1   N12   105.74  3.000
 SG2  O13   S1   N12   112.93  3.000
 SG2  O14   S1   C2    109.63  3.000
 SG2  O13   S1   C2    107.68  3.000
 SG2  N12   S1   C2    101.35  3.000
 SG2  C11   C2   C3    121.06  3.000
 SG2  C11   C2   S1    119.16  3.000
 SG2  C3    C2   S1    119.78  3.000
 SG2  H31   C3   C4    118.76  3.000
 SG2  H31   C3   C2    120.03  3.000
 SG2  C4    C3   C2    121.20  3.000
 SG2  H41   C4   C5    121.66  3.000
 SG2  H41   C4   C3    119.88  3.000
 SG2  C5    C4   C3    118.46  3.000
 SG2  C10   C5   N     113.93  3.000
 SG2  C10   C5   C4    119.74  3.000
 SG2  N     C5   C4    126.33  3.000
 SG2  S7    N    C6    119.66  3.000
 SG2  S7    N    C5    112.94  3.000
 SG2  C6    N    C5    125.85  3.000
 SG2  H63   C6   H62   109.44  3.000
 SG2  H63   C6   H61   107.55  3.000
 SG2  H62   C6   H61   109.17  3.000
 SG2  H63   C6   N     109.41  3.000
 SG2  H62   C6   N     111.69  3.000
 SG2  H61   C6   N     109.48  3.000
 SG2  C8    S7   N      93.03  3.000
 SG2  C10   C8   O9    129.93  3.000
 SG2  C10   C8   S7    106.59  3.000
 SG2  O9    C8   S7    123.48  3.000
 SG2  C11   C10  C8    125.17  3.000
 SG2  C11   C10  C5    121.39  3.000
 SG2  C8    C10  C5    113.43  3.000
 SG2  H111  C11  C10   120.02  3.000
 SG2  H111  C11  C2    121.85  3.000
 SG2  C10   C11  C2    118.13  3.000
 SG2  H122  N12  H121  109.84  3.000
 SG2  H122  N12  S1    112.49  3.000
 SG2  H121  N12  S1    111.28  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
 SG2  CONST_01  C5    C4   C3   C2     0.00   0.0  0
 SG2  CONST_02  C5    C10  C11  C2     0.00   0.0  0
 SG2  CONST_03  C8    C10  C11  C2   180.00   0.0  0
 SG2  CONST_04  C10   C11  C2   C3     0.00   0.0  0
 SG2  CONST_05  N     C5   C4   C3   180.00   0.0  0
 SG2  CONST_06  C10   C5   C4   C3     0.00   0.0  0
 SG2  CONST_07  C11   C2   C3   C4     0.00   0.0  0
 SG2  CONST_08  S7    N    C5   C4   180.00   0.0  0
 SG2  CONST_09  C8    C10  C5   C4   180.00   0.0  0
 SG2  CONST_10  C11   C10  C5   C4     0.00   0.0  0
 SG2  CONST_11  C8    S7   N    C5     0.00   0.0  0
 SG2  CONST_12  S7    C8   C10  C5     0.00   0.0  0
 SG2  CONST_13  C8    C10  C5   N      0.00   0.0  0
 SG2  CONST_14  C11   C10  C5   N    180.00   0.0  0
 SG2  CONST_15  C10   C8   S7   N      0.00   0.0  0
 SG2  CONST_16  C10   C5   N    S7     0.00   0.0  0
 SG2  CONST_17  C11   C10  C8   S7   180.00   0.0  0
 SG2  CONST_18  C4    C3   C2   S1   180.00   0.0  0
 SG2  CONST_19  C10   C11  C2   S1   180.00   0.0  0
 SG2  CONST_20  C6    N    C5   C4     0.00   0.0  0
 SG2  CONST_21  O9    C8   C10  C5   180.00   0.0  0
 SG2  CONST_22  O9    C8   S7   N    180.00   0.0  0
 SG2  CONST_23  C10   C5   N    C6   180.00   0.0  0
 SG2  CONST_24  C8    S7   N    C6   180.00   0.0  0
 SG2  CONST_25  C11   C10  C8   O9     0.00   0.0  0
 SG2  CONST_26  H41   C4   C3   C2   180.00   0.0  0
 SG2  CONST_27  H111  C11  C2   C3   180.00   0.0  0
 SG2  CONST_28  H31   C3   C4   C5   180.00   0.0  0
 SG2  Var_01    N12   S1   C2   C3   -98.82  30.0  2
 SG2  Var_02    H61   C6   N    C5   160.02  30.0  2
 SG2  Var_03    H121  N12  S1   C2  -165.86  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
 SG2  plan-1  S1    0.020
 SG2  plan-1  C2    0.020
 SG2  plan-1  C3    0.020
 SG2  plan-1  C4    0.020
 SG2  plan-1  C5    0.020
 SG2  plan-1  N     0.020
 SG2  plan-1  C6    0.020
 SG2  plan-1  S7    0.020
 SG2  plan-1  C8    0.020
 SG2  plan-1  O9    0.020
 SG2  plan-1  C10   0.020
 SG2  plan-1  C11   0.020
 SG2  plan-1  H31   0.020
 SG2  plan-1  H41   0.020
 SG2  plan-1  H111  0.020

