# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 18:49:29 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 6-(trifluoromethyl)-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)cc1C(F)(F)F
#
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
 HFZ  HFZ  '6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide'  ligand  28  20  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HFZ
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
 HFZ  N01   N  NC2   0  -0.877   2.7499   1.8361  -1.4537
 HFZ  S02   S  S     0   1.359   2.1812   1.6459   0.0720
 HFZ  O03   O  OS    0  -0.647   3.2743   1.1503   0.8845
 HFZ  O04   O  OS    0  -0.646   1.5504   2.9092   0.4143
 HFZ  C05   C  CR6   0  -0.261   0.8756   0.4283   0.0521
 HFZ  C06   C  CR16  0  -0.231  -0.4109   0.9363   0.0508
 HFZ  C07   C  CR6   0  -0.283  -1.5128   0.1018   0.0567
 HFZ  C08   C  CR6   0   0.547  -1.3711  -1.2960   0.0477
 HFZ  C09   C  CR16  0  -0.384  -0.0534  -1.7984   0.0284
 HFZ  C10   C  CR6   0  -0.142   1.0450  -0.9743   0.0346
 HFZ  C11   C  CT    0   1.070   2.3945  -1.6536   0.0579
 HFZ  F12   F  F     0  -0.295   2.3061  -2.9381  -0.2941
 HFZ  F13   F  F     0  -0.312   3.2573  -1.0938  -0.7971
 HFZ  F14   F  F     0  -0.298   2.9373  -1.6249   1.2737
 HFZ  N15   N  NH1   0  -0.706  -2.4155  -2.1376   0.0288
 HFZ  C16   C  CH2   0  -0.180  -3.7941  -1.7062   0.1259
 HFZ  N17   N  NC1   0  -0.702  -4.0177  -0.4565  -0.5677
 HFZ  S18   S  S     0   1.379  -3.1315   0.7967   0.0480
 HFZ  O19   O  OS    0  -0.643  -3.5614   0.9984   1.4184
 HFZ  O20   O  OS    0  -0.637  -3.1855   1.9004  -0.8898
 HFZ  HN01  H  HNC2  0   0.415   3.2423   1.0381  -1.8340
 HFZ  HN0A  H  HNC2  0   0.421   2.0588   2.1910  -2.1047
 HFZ  H06   H  HCR6  0   0.310  -0.5637   2.0071   0.0474
 HFZ  H09   H  HCR6  0   0.303   0.0658  -2.8727   0.0133
 HFZ  HN15  H  HNH1  0   0.424  -2.2361  -3.1286  -0.0002
 HFZ  H16   H  HCH2  0   0.304  -4.4258  -2.4670  -0.3236
 HFZ  H16A  H  HCH2  0   0.287  -4.0997  -1.5888   1.1673
 HFZ  HN17  H  HNC1  0   0.425  -3.9334  -0.5226  -1.5784

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
 HFZ  N01  S02   single    1.639  0.020  1.639
 HFZ  S02  O03   double    1.449  0.020  1.449
 HFZ  S02  O04   double    1.453  0.020  1.453
 HFZ  S02  C05   single    1.785  0.020  1.785
 HFZ  C05  C06   aromatic  1.383  0.020  1.383
 HFZ  C05  C10   aromatic  1.413  0.020  1.413
 HFZ  C06  C07   aromatic  1.382  0.020  1.382
 HFZ  C07  C08   aromatic  1.405  0.020  1.405
 HFZ  C07  S18   single    1.762  0.020  1.762
 HFZ  C08  C09   aromatic  1.410  0.020  1.410
 HFZ  C08  N15   single    1.341  0.020  1.341
 HFZ  C09  C10   aromatic  1.373  0.020  1.373
 HFZ  C10  C11   single    1.511  0.020  1.511
 HFZ  C11  F12   single    1.335  0.020  1.335
 HFZ  C11  F13   single    1.337  0.020  1.337
 HFZ  C11  F14   single    1.332  0.020  1.332
 HFZ  N15  C16   single    1.448  0.020  1.448
 HFZ  C16  N17   single    1.447  0.020  1.447
 HFZ  N17  S18   single    1.654  0.020  1.654
 HFZ  S18  O19   double    1.450  0.020  1.450
 HFZ  S18  O20   double    1.449  0.020  1.449
 HFZ  N01  HN01  single    0.890  0.020  1.040
 HFZ  N01  HN0A  single    0.890  0.020  1.040
 HFZ  C06  H06   single    0.930  0.020  1.080
 HFZ  C09  H09   single    0.930  0.020  1.080
 HFZ  N15  HN15  single    0.860  0.020  1.020
 HFZ  C16  H16   single    0.970  0.020  1.090
 HFZ  C16  H16A  single    0.970  0.020  1.090
 HFZ  N17  HN17  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
 HFZ  HN0A  N01  HN01  111.50  3.000
 HFZ  HN0A  N01  S02   113.69  3.000
 HFZ  HN01  N01  S02   115.28  3.000
 HFZ  C05   S02  O04   106.14  3.000
 HFZ  C05   S02  O03   108.94  3.000
 HFZ  O04   S02  O03   119.52  3.000
 HFZ  C05   S02  N01   108.81  3.000
 HFZ  O04   S02  N01   105.60  3.000
 HFZ  O03   S02  N01   107.45  3.000
 HFZ  C10   C05  C06   118.43  3.000
 HFZ  C10   C05  S02   126.12  3.000
 HFZ  C06   C05  S02   115.45  3.000
 HFZ  H06   C06  C07   119.02  3.000
 HFZ  H06   C06  C05   119.67  3.000
 HFZ  C07   C06  C05   121.31  3.000
 HFZ  S18   C07  C08   119.02  3.000
 HFZ  S18   C07  C06   119.62  3.000
 HFZ  C08   C07  C06   121.35  3.000
 HFZ  N15   C08  C09   120.25  3.000
 HFZ  N15   C08  C07   123.07  3.000
 HFZ  C09   C08  C07   116.66  3.000
 HFZ  H09   C09  C10   120.55  3.000
 HFZ  H09   C09  C08   117.21  3.000
 HFZ  C10   C09  C08   122.24  3.000
 HFZ  C11   C10  C09   116.40  3.000
 HFZ  C11   C10  C05   123.59  3.000
 HFZ  C09   C10  C05   120.00  3.000
 HFZ  F14   C11  F13   108.16  3.000
 HFZ  F14   C11  F12   106.77  3.000
 HFZ  F13   C11  F12   106.08  3.000
 HFZ  F14   C11  C10   111.62  3.000
 HFZ  F13   C11  C10   112.22  3.000
 HFZ  F12   C11  C10   111.68  3.000
 HFZ  HN15  N15  C16   117.68  3.000
 HFZ  HN15  N15  C08   118.61  3.000
 HFZ  C16   N15  C08   123.61  3.000
 HFZ  H16A  C16  H16   107.90  3.000
 HFZ  H16A  C16  N17   108.74  3.000
 HFZ  H16   C16  N17   108.46  3.000
 HFZ  H16A  C16  N15   111.26  3.000
 HFZ  H16   C16  N15   108.50  3.000
 HFZ  N17   C16  N15   111.86  3.000
 HFZ  HN17  N17  S18   112.02  3.000
 HFZ  HN17  N17  C16   114.07  3.000
 HFZ  S18   N17  C16   113.16  3.000
 HFZ  O20   S18  O19   119.63  3.000
 HFZ  O20   S18  N17   108.44  3.000
 HFZ  O19   S18  N17   107.36  3.000
 HFZ  O20   S18  C07   109.74  3.000
 HFZ  O19   S18  C07   108.82  3.000
 HFZ  N17   S18  C07   101.26  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
 HFZ  CONST_01  C08   C07  C06  C05     0.00   0.0  0
 HFZ  CONST_02  C08   C09  C10  C05     0.00   0.0  0
 HFZ  CONST_03  C09   C10  C05  C06     0.00   0.0  0
 HFZ  CONST_04  C09   C08  C07  C06     0.00   0.0  0
 HFZ  CONST_05  C10   C05  C06  C07     0.00   0.0  0
 HFZ  CONST_06  C10   C09  C08  C07     0.00   0.0  0
 HFZ  CONST_07  C07   C06  C05  S02   180.00   0.0  0
 HFZ  CONST_08  C09   C10  C05  S02   180.00   0.0  0
 HFZ  CONST_09  C11   C10  C05  C06   180.00   0.0  0
 HFZ  CONST_10  C11   C10  C09  C08   180.00   0.0  0
 HFZ  CONST_11  H09   C09  C10  C05   180.00   0.0  0
 HFZ  CONST_12  H06   C06  C07  C08   180.00   0.0  0
 HFZ  Var_01    N17   S18  C07  C06   157.31  30.0  1
 HFZ  Var_02    C16   N15  C08  C07    -5.25  30.0  1
 HFZ  Var_03    C16   N17  S18  C07    51.45  30.0  1
 HFZ  Var_04    N17   C16  N15  C08    36.54  30.0  1
 HFZ  Var_05    S18   N17  C16  N15   -61.59  30.0  1
 HFZ  Var_06    C06   C05  S02  N01   -99.46  30.0  2
 HFZ  Var_07    F12   C11  C10  C05  -164.59  30.0  2
 HFZ  Var_08    HN01  N01  S02  C05   -67.76  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
 HFZ  plan-1  C16   0.020
 HFZ  plan-1  N17   0.020
 HFZ  plan-1  S18   0.020
 HFZ  plan-1  HN17  0.020
 HFZ  plan-2  S02   0.020
 HFZ  plan-2  C05   0.020
 HFZ  plan-2  C06   0.020
 HFZ  plan-2  C07   0.020
 HFZ  plan-2  C08   0.020
 HFZ  plan-2  C09   0.020
 HFZ  plan-2  C10   0.020
 HFZ  plan-2  C11   0.020
 HFZ  plan-2  N15   0.020
 HFZ  plan-2  S18   0.020
 HFZ  plan-2  H06   0.020
 HFZ  plan-2  H09   0.020

