# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 13:42:58 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=Nc2ccc(Cl)cc2[S](=O)(=O)N1
#
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
 20J  20J  '7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide'  ligand  21  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_20J
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
 20J  C1   C   CH3   0  -0.744   3.8728   1.6810  -0.1860
 20J  C2   C   C     0   0.459   2.5172   1.0677  -0.1248
 20J  N3   N   N     0  -0.454   1.4904   1.7642   0.1944
 20J  C4   C   CR6   0   0.320   0.2239   1.2186   0.1368
 20J  C5   C   CR16  0  -0.318  -0.8719   2.0876   0.1689
 20J  C6   C   CR16  0  -0.184  -2.1628   1.6172   0.0485
 20J  C7   C   CR6   0  -0.050  -2.3937   0.2532  -0.1111
 20J  C8   C   CR16  0  -0.201  -1.3454  -0.6440  -0.1339
 20J  C9   C   CR6   0  -0.261  -0.0560  -0.1457  -0.0018
 20J  S10  S   S     0   1.398   1.2725  -1.2691   0.1295
 20J  O11  O   OS    0  -0.622   1.5249  -1.5453   1.5305
 20J  O12  O   OS    0  -0.631   1.1318  -2.3910  -0.7765
 20J  N13  N   NC1   0  -0.784   2.4592  -0.2649  -0.4728
 20J  CL1  CL  CL    0  -0.105  -4.0128  -0.3238  -0.2750
 20J  H1   H   HCH3  0   0.276   3.8075   2.7505  -0.0119
 20J  H2   H   HCH3  0   0.278   4.5250   1.2327   0.5651
 20J  H3   H   HCH3  0   0.276   4.3292   1.5062  -1.1615
 20J  H4   H   HCR6  0   0.286  -0.6890   3.1483   0.2767
 20J  H5   H   HCR6  0   0.296  -2.9927   2.3099   0.0697
 20J  H6   H   HCR6  0   0.310  -1.5254  -1.7046  -0.2495
 20J  H7   H   HNC1  0   0.456   3.3144  -0.7316  -0.7587

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
 20J  C1   C2   single    1.489  0.020  1.489
 20J  N13  C2   single    1.379  0.020  1.379
 20J  N13  S10  single    1.667  0.020  1.667
 20J  O12  S10  double    1.449  0.020  1.449
 20J  C2   N3   double    1.281  0.020  1.281
 20J  O11  S10  double    1.450  0.020  1.450
 20J  S10  C9   single    1.745  0.020  1.745
 20J  N3   C4   single    1.380  0.020  1.380
 20J  C9   C4   aromatic  1.400  0.020  1.400
 20J  C9   C8   aromatic  1.389  0.020  1.389
 20J  C4   C5   aromatic  1.399  0.020  1.399
 20J  C8   C7   aromatic  1.380  0.020  1.380
 20J  C5   C6   aromatic  1.379  0.020  1.379
 20J  C7   C6   aromatic  1.393  0.020  1.393
 20J  C7   CL1  single    1.727  0.020  1.727
 20J  C1   H1   single    0.970  0.020  1.090
 20J  C1   H2   single    0.970  0.020  1.090
 20J  C1   H3   single    0.970  0.020  1.090
 20J  C5   H4   single    0.930  0.020  1.080
 20J  C6   H5   single    0.930  0.020  1.080
 20J  C8   H6   single    0.930  0.020  1.080
 20J  N13  H7   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
 20J  H3   C1   H2   107.43  3.000
 20J  H3   C1   H1   109.05  3.000
 20J  H2   C1   H1   109.29  3.000
 20J  H3   C1   C2   110.58  3.000
 20J  H2   C1   C2   110.28  3.000
 20J  H1   C1   C2   110.15  3.000
 20J  N13  C2   N3   123.70  3.000
 20J  N3   C2   C1   121.06  3.000
 20J  N13  C2   C1   115.21  3.000
 20J  C4   N3   C2   120.67  3.000
 20J  C9   C4   C5   116.82  3.000
 20J  C5   C4   N3   118.18  3.000
 20J  C9   C4   N3   124.96  3.000
 20J  H4   C5   C6   120.10  3.000
 20J  H4   C5   C4   118.61  3.000
 20J  C6   C5   C4   121.29  3.000
 20J  H5   C6   C7   120.16  3.000
 20J  H5   C6   C5   119.88  3.000
 20J  C7   C6   C5   119.95  3.000
 20J  CL1  C7   C8   119.57  3.000
 20J  CL1  C7   C6   119.58  3.000
 20J  C8   C7   C6   120.84  3.000
 20J  H6   C8   C9   121.09  3.000
 20J  H6   C8   C7   120.84  3.000
 20J  C9   C8   C7   118.07  3.000
 20J  S10  C9   C8   118.89  3.000
 20J  C8   C9   C4   123.02  3.000
 20J  S10  C9   C4   117.90  3.000
 20J  N13  S10  O12  108.03  3.000
 20J  O12  S10  O11  118.27  3.000
 20J  N13  S10  O11  109.87  3.000
 20J  O11  S10  C9   109.14  3.000
 20J  O12  S10  C9   112.19  3.000
 20J  N13  S10  C9    97.29  3.000
 20J  H7   N13  S10  115.11  3.000
 20J  H7   N13  C2   118.69  3.000
 20J  S10  N13  C2   121.40  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
 20J  CONST_01  C7   C8   C9   C4    0.00   0.0  0
 20J  CONST_02  C7   C6   C5   C4    0.00   0.0  0
 20J  CONST_03  C8   C9   C4   C5    0.00   0.0  0
 20J  CONST_04  C8   C7   C6   C5    0.00   0.0  0
 20J  CONST_05  C9   C4   C5   C6    0.00   0.0  0
 20J  CONST_06  C9   C8   C7   C6    0.00   0.0  0
 20J  CONST_08  N13  C2   N3   C4    0.00   0.0  0
 20J  CONST_09  CL1  C7   C6   C5  180.00   0.0  0
 20J  CONST_10  CL1  C7   C8   C9  180.00   0.0  0
 20J  CONST_12  C4   N3   C2   C1  180.00   0.0  0
 20J  CONST_13  H4   C5   C4   N3    0.00   0.0  0
 20J  CONST_14  H6   C8   C9   C4  180.00   0.0  0
 20J  CONST_15  H5   C6   C5   C4  180.00   0.0  0
 20J  CONST_16  H7   N13  C2   N3  180.00   0.0  0
 20J  Var_01    O12  S10  N13  C2  157.38  30.0  1
 20J  Var_02    H1   C1   C2   N3   -4.72  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
 20J  plan-1  C1   0.020
 20J  plan-1  C2   0.020
 20J  plan-1  N3   0.020
 20J  plan-1  C4   0.020
 20J  plan-1  C5   0.020
 20J  plan-1  C6   0.020
 20J  plan-1  C7   0.020
 20J  plan-1  C8   0.020
 20J  plan-1  C9   0.020
 20J  plan-1  S10  0.020
 20J  plan-1  N13  0.020
 20J  plan-1  CL1  0.020
 20J  plan-1  H4   0.020
 20J  plan-1  H5   0.020
 20J  plan-1  H6   0.020
 20J  plan-1  H7   0.020

