# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 14:16:10 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl
#
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
 HCZ  HCZ  '6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide'  ligand  25  17  .  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_HCZ
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
 HCZ  N01   N   NC2   0  -0.881   3.3849   0.6479   1.2521
 HCZ  S02   S   S     0   1.377   2.6325   1.0364  -0.1577
 HCZ  O03   O   OS    0  -0.647   2.2180   2.4322  -0.1973
 HCZ  O04   O   OS    0  -0.658   3.4772   0.5389  -1.2297
 HCZ  C05   C   CR6   0  -0.189   1.1499   0.0821  -0.0509
 HCZ  C06   C   CR16  0  -0.255  -0.0599   0.7493  -0.0002
 HCZ  C07   C   CR6   0  -0.281  -1.2507   0.0514   0.0729
 HCZ  C08   C   CR6   0   0.506  -1.2787  -1.3594   0.0724
 HCZ  C09   C   CR16  0  -0.290  -0.0389  -2.0248   0.0052
 HCZ  C10   C   CR6   0   0.004   1.1378  -1.3221  -0.0489
 HCZ  CL11  CL  CL    0  -0.077   2.6008  -2.2232  -0.1082
 HCZ  N12   N   NH1   0  -0.704  -2.4223  -2.0622   0.1041
 HCZ  C13   C   CH2   0  -0.182  -3.7277  -1.4629   0.2829
 HCZ  N14   N   NC1   0  -0.700  -3.8384  -0.1979  -0.4097
 HCZ  S15   S   S     0   1.375  -2.7682   0.9380   0.1420
 HCZ  O16   O   OS    0  -0.646  -3.0988   1.2015   1.5300
 HCZ  O17   O   OS    0  -0.640  -2.7414   2.0366  -0.8039
 HCZ  HN01  H   HNC2  0   0.419   3.0280   1.1618   2.0503
 HCZ  HN0A  H   HNC2  0   0.421   4.3942   0.7294   1.1840
 HCZ  H06   H   HCR6  0   0.307  -0.0749   1.8313  -0.0150
 HCZ  H09   H   HCR6  0   0.308  -0.0219  -3.1068  -0.0013
 HCZ  HN12  H   HNH1  0   0.423  -2.3666  -3.0679   0.0952
 HCZ  H13   H   HCH2  0   0.303  -4.4751  -2.1420  -0.1172
 HCZ  H13A  H   HCH2  0   0.285  -3.9508  -1.3042   1.3398
 HCZ  HN14  H   HNC1  0   0.424  -3.8125  -0.2806  -1.4225

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
 HCZ  N01  S02   single    1.645  0.020  1.645
 HCZ  S02  O03   double    1.457  0.020  1.457
 HCZ  S02  O04   double    1.453  0.020  1.453
 HCZ  S02  C05   single    1.766  0.020  1.766
 HCZ  C05  C06   aromatic  1.382  0.020  1.382
 HCZ  C05  C10   aromatic  1.404  0.020  1.404
 HCZ  C06  C07   aromatic  1.382  0.020  1.382
 HCZ  C07  C08   aromatic  1.411  0.020  1.411
 HCZ  C07  S15   single    1.759  0.020  1.759
 HCZ  C08  C09   aromatic  1.409  0.020  1.409
 HCZ  C08  N12   single    1.343  0.020  1.343
 HCZ  C09  C10   aromatic  1.372  0.020  1.372
 HCZ  C10  CL11  single    1.719  0.020  1.719
 HCZ  N12  C13   single    1.447  0.020  1.447
 HCZ  C13  N14   single    1.446  0.020  1.446
 HCZ  N14  S15   single    1.655  0.020  1.655
 HCZ  S15  O16   double    1.451  0.020  1.451
 HCZ  S15  O17   double    1.450  0.020  1.450
 HCZ  N01  HN01  single    0.890  0.020  1.040
 HCZ  N01  HN0A  single    0.890  0.020  1.040
 HCZ  C06  H06   single    0.930  0.020  1.080
 HCZ  C09  H09   single    0.930  0.020  1.080
 HCZ  N12  HN12  single    0.860  0.020  1.020
 HCZ  C13  H13   single    0.970  0.020  1.090
 HCZ  C13  H13A  single    0.970  0.020  1.090
 HCZ  N14  HN14  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
 HCZ  HN0A  N01  HN01  111.23  3.000
 HCZ  HN0A  N01  S02   112.24  3.000
 HCZ  HN01  N01  S02   113.20  3.000
 HCZ  C05   S02  O04   110.34  3.000
 HCZ  C05   S02  O03   106.29  3.000
 HCZ  O04   S02  O03   118.26  3.000
 HCZ  C05   S02  N01   101.81  3.000
 HCZ  O04   S02  N01   106.60  3.000
 HCZ  O03   S02  N01   112.33  3.000
 HCZ  C10   C05  C06   118.36  3.000
 HCZ  C10   C05  S02   123.20  3.000
 HCZ  C06   C05  S02   118.42  3.000
 HCZ  H06   C06  C07   119.58  3.000
 HCZ  H06   C06  C05   119.61  3.000
 HCZ  C07   C06  C05   120.81  3.000
 HCZ  S15   C07  C08   119.14  3.000
 HCZ  S15   C07  C06   119.40  3.000
 HCZ  C08   C07  C06   121.46  3.000
 HCZ  N12   C08  C09   120.23  3.000
 HCZ  N12   C08  C07   122.70  3.000
 HCZ  C09   C08  C07   117.06  3.000
 HCZ  H09   C09  C10   119.91  3.000
 HCZ  H09   C09  C08   119.11  3.000
 HCZ  C10   C09  C08   120.99  3.000
 HCZ  CL11  C10  C09   117.57  3.000
 HCZ  CL11  C10  C05   121.11  3.000
 HCZ  C09   C10  C05   121.32  3.000
 HCZ  HN12  N12  C13   117.66  3.000
 HCZ  HN12  N12  C08   118.38  3.000
 HCZ  C13   N12  C08   123.67  3.000
 HCZ  H13A  C13  H13   107.87  3.000
 HCZ  H13A  C13  N14   108.71  3.000
 HCZ  H13   C13  N14   108.53  3.000
 HCZ  H13A  C13  N12   111.35  3.000
 HCZ  H13   C13  N12   108.43  3.000
 HCZ  N14   C13  N12   111.84  3.000
 HCZ  HN14  N14  S15   111.80  3.000
 HCZ  HN14  N14  C13   113.83  3.000
 HCZ  S15   N14  C13   113.02  3.000
 HCZ  O17   S15  O16   119.39  3.000
 HCZ  O17   S15  N14   108.33  3.000
 HCZ  O16   S15  N14   107.23  3.000
 HCZ  O17   S15  C07   109.90  3.000
 HCZ  O16   S15  C07   109.01  3.000
 HCZ  N14   S15  C07   101.47  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
 HCZ  CONST_01  C08   C07  C06  C05    0.00   0.0  0
 HCZ  CONST_02  C08   C09  C10  C05    0.00   0.0  0
 HCZ  CONST_03  C09   C10  C05  C06    0.00   0.0  0
 HCZ  CONST_04  C09   C08  C07  C06    0.00   0.0  0
 HCZ  CONST_05  C10   C05  C06  C07    0.00   0.0  0
 HCZ  CONST_06  C10   C09  C08  C07    0.00   0.0  0
 HCZ  CONST_07  C07   C06  C05  S02  180.00   0.0  0
 HCZ  CONST_08  C09   C10  C05  S02  180.00   0.0  0
 HCZ  CONST_09  CL11  C10  C05  C06  180.00   0.0  0
 HCZ  CONST_10  CL11  C10  C09  C08  180.00   0.0  0
 HCZ  CONST_11  H09   C09  C10  C05  180.00   0.0  0
 HCZ  CONST_12  H06   C06  C07  C08  180.00   0.0  0
 HCZ  Var_01    N14   S15  C07  C06  157.41  30.0  1
 HCZ  Var_02    C13   N12  C08  C07   -6.73  30.0  1
 HCZ  Var_03    C13   N14  S15  C07   51.15  30.0  1
 HCZ  Var_04    N14   C13  N12  C08   37.84  30.0  1
 HCZ  Var_05    S15   N14  C13  N12  -61.84  30.0  1
 HCZ  Var_06    C06   C05  S02  N01  116.61  30.0  2
 HCZ  Var_07    HN01  N01  S02  C05  -80.42  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
 HCZ  plan-1  C13   0.020
 HCZ  plan-1  N14   0.020
 HCZ  plan-1  S15   0.020
 HCZ  plan-1  HN14  0.020
 HCZ  plan-2  S02   0.020
 HCZ  plan-2  C05   0.020
 HCZ  plan-2  C06   0.020
 HCZ  plan-2  C07   0.020
 HCZ  plan-2  C08   0.020
 HCZ  plan-2  C09   0.020
 HCZ  plan-2  C10   0.020
 HCZ  plan-2  CL11  0.020
 HCZ  plan-2  N12   0.020
 HCZ  plan-2  S15   0.020
 HCZ  plan-2  H06   0.020
 HCZ  plan-2  H09   0.020

