# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 17:49:44 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: (3R)-6-chloro-3-(dichloromethyl)-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(N[C@H](N[S]2(=O)=O)C(Cl)Cl)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
 B7D  B7D  '(3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide'  ligand  28  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B7D
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
 B7D  C01   C   CR16  0   0.057  -2.7206  -0.3572  -1.0293
 B7D  C02   C   CH1   0  -0.301  -3.5307  -0.6556   0.2522
 B7D  CL03  CL  CL    0  -0.061  -4.9602   0.3884   0.3101
 B7D  CL04  CL  CL    0  -0.061  -4.0271  -2.3601   0.2173
 B7D  N05   N   NR16  0  -0.707  -1.5291  -1.1603  -1.0619
 B7D  C06   C   CR66  0   0.522  -0.2965  -0.7341  -0.7183
 B7D  C07   C   CR16  0  -0.290   0.7913  -1.6204  -0.7993
 B7D  C08   C   CR6   0   0.004   2.0605  -1.2114  -0.4714
 B7D  CL09  CL  CL    0  -0.072   3.3212  -2.3731  -0.5776
 B7D  C10   C   CR6   0  -0.185   2.3158   0.1051  -0.0599
 B7D  S11   S   S     0   1.379   3.9343   0.6997   0.3342
 B7D  N12   N   NC2   0  -0.881   4.2869  -0.1844   1.6745
 B7D  O13   O   OS    0  -0.655   4.8815   0.2982  -0.6906
 B7D  O14   O   OS    0  -0.644   3.7899   2.1196   0.6212
 B7D  C15   C   CR16  0  -0.254   1.2560   0.9886   0.0166
 B7D  C16   C   CR66  0  -0.276  -0.0269   0.5771  -0.2927
 B7D  S17   S   S     0   1.397  -1.3352   1.7357  -0.1371
 B7D  O18   O   OS    0  -0.632  -1.8397   1.6980   1.2272
 B7D  O19   O   OS    0  -0.634  -0.9532   3.0259  -0.6778
 B7D  N20   N   NR16  0  -0.743  -2.3666   1.0274  -1.2163
 B7D  H01   H   HCR6  0   0.344  -3.3484  -0.6272  -1.8797
 B7D  H02   H   HCH1  0   0.353  -2.9587  -0.5019   1.1629
 B7D  HN05  H   HNR6  0   0.427  -1.6216  -2.1015  -1.4085
 B7D  H07   H   HCR6  0   0.314   0.6201  -2.6391  -1.1218
 B7D  HN12  H   HNC2  0   0.423   5.2863  -0.2995   1.8080
 B7D  HN1A  H   HNC2  0   0.420   3.8441   0.1695   2.5155
 B7D  H15   H   HCR6  0   0.313   1.4329   2.0119   0.3213
 B7D  HN20  H   HNR6  0   0.444  -3.1049   1.6355  -1.5539

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
 B7D  C01  C02   single    1.545  0.020  1.545
 B7D  C01  N05   single    1.437  0.020  1.437
 B7D  C01  N20   single    1.441  0.020  1.441
 B7D  C02  CL03  single    1.771  0.020  1.771
 B7D  C02  CL04  single    1.776  0.020  1.776
 B7D  N05  C06   single    1.349  0.020  1.349
 B7D  C06  C07   aromatic  1.406  0.020  1.406
 B7D  C06  C16   aromatic  1.405  0.020  1.405
 B7D  C07  C08   aromatic  1.373  0.020  1.373
 B7D  C08  CL09  single    1.718  0.020  1.718
 B7D  C08  C10   aromatic  1.403  0.020  1.403
 B7D  C10  S11   single    1.769  0.020  1.769
 B7D  C10  C15   aromatic  1.382  0.020  1.382
 B7D  S11  N12   single    1.644  0.020  1.644
 B7D  S11  O13   double    1.452  0.020  1.452
 B7D  S11  O14   double    1.456  0.020  1.456
 B7D  C15  C16   aromatic  1.382  0.020  1.382
 B7D  C16  S17   single    1.754  0.020  1.754
 B7D  S17  O18   double    1.455  0.020  1.455
 B7D  S17  O19   double    1.450  0.020  1.450
 B7D  S17  N20   single    1.652  0.020  1.652
 B7D  C01  H01   single    0.970  0.020  1.090
 B7D  C02  H02   single    0.970  0.020  1.090
 B7D  N05  HN05  single    0.860  0.020  1.020
 B7D  C07  H07   single    0.930  0.020  1.080
 B7D  N12  HN12  single    0.890  0.020  1.040
 B7D  N12  HN1A  single    0.890  0.020  1.040
 B7D  C15  H15   single    0.930  0.020  1.080
 B7D  N20  HN20  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
 B7D  H01   C01  N20   106.14  3.000
 B7D  H01   C01  N05   108.73  3.000
 B7D  N20   C01  N05   109.29  3.000
 B7D  H01   C01  C02   107.27  3.000
 B7D  N20   C01  C02   114.96  3.000
 B7D  N05   C01  C02   110.21  3.000
 B7D  H02   C02  CL04  107.43  3.000
 B7D  H02   C02  CL03  108.31  3.000
 B7D  CL04  C02  CL03  109.93  3.000
 B7D  H02   C02  C01   113.07  3.000
 B7D  CL04  C02  C01   108.40  3.000
 B7D  CL03  C02  C01   109.65  3.000
 B7D  HN05  N05  C06   117.83  3.000
 B7D  HN05  N05  C01   116.99  3.000
 B7D  C06   N05  C01   125.12  3.000
 B7D  C16   C06  C07   117.23  3.000
 B7D  C16   C06  N05   123.20  3.000
 B7D  C07   C06  N05   119.57  3.000
 B7D  H07   C07  C08   119.85  3.000
 B7D  H07   C07  C06   119.23  3.000
 B7D  C08   C07  C06   120.92  3.000
 B7D  C10   C08  CL09  121.29  3.000
 B7D  C10   C08  C07   121.18  3.000
 B7D  CL09  C08  C07   117.53  3.000
 B7D  C15   C10  S11   118.33  3.000
 B7D  C15   C10  C08   118.47  3.000
 B7D  S11   C10  C08   123.18  3.000
 B7D  O14   S11  O13   118.26  3.000
 B7D  O14   S11  N12   112.65  3.000
 B7D  O13   S11  N12   106.66  3.000
 B7D  O14   S11  C10   106.32  3.000
 B7D  O13   S11  C10   110.29  3.000
 B7D  N12   S11  C10   101.37  3.000
 B7D  HN1A  N12  HN12  111.13  3.000
 B7D  HN1A  N12  S11   113.25  3.000
 B7D  HN12  N12  S11   112.30  3.000
 B7D  H15   C15  C16   119.75  3.000
 B7D  H15   C15  C10   119.65  3.000
 B7D  C16   C15  C10   120.60  3.000
 B7D  S17   C16  C15   118.40  3.000
 B7D  S17   C16  C06   120.01  3.000
 B7D  C15   C16  C06   121.59  3.000
 B7D  N20   S17  O19   107.60  3.000
 B7D  N20   S17  O18   112.64  3.000
 B7D  O19   S17  O18   117.64  3.000
 B7D  N20   S17  C16    97.15  3.000
 B7D  O19   S17  C16   110.98  3.000
 B7D  O18   S17  C16   108.94  3.000
 B7D  HN20  N20  S17   114.50  3.000
 B7D  HN20  N20  C01   116.13  3.000
 B7D  S17   N20  C01   118.71  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
 B7D  CONST_01  C10   C08  C07  C06      0.00   0.0  0
 B7D  CONST_02  C10   C15  C16  C06      0.00   0.0  0
 B7D  CONST_03  C15   C16  C06  C07      0.00   0.0  0
 B7D  CONST_04  C15   C10  C08  C07      0.00   0.0  0
 B7D  CONST_05  C16   C06  C07  C08      0.00   0.0  0
 B7D  CONST_06  C16   C15  C10  C08      0.00   0.0  0
 B7D  CONST_07  CL09  C08  C07  C06    180.00   0.0  0
 B7D  CONST_08  S11   C10  C08  C07    180.00   0.0  0
 B7D  CONST_09  C15   C10  C08  CL09   180.00   0.0  0
 B7D  CONST_10  C16   C15  C10  S11    180.00   0.0  0
 B7D  CONST_11  H07   C07  C06  N05      0.00   0.0  0
 B7D  CONST_12  H15   C15  C16  C06    180.00   0.0  0
 B7D  Var_01    C07   C06  N05  C01   -179.76  30.0  1
 B7D  Var_02    C16   S17  N20  C01     54.97  30.0  1
 B7D  Var_03    N20   S17  C16  C06    -24.78  30.0  1
 B7D  Var_04    N12   S11  C10  C08    -65.95  30.0  2
 B7D  Var_05    HN12  N12  S11  C10    154.33  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 B7D  chir_01  C01  C02  N05  N20  positiv

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
 B7D  plan-1  C01   0.020
 B7D  plan-1  S17   0.020
 B7D  plan-1  N20   0.020
 B7D  plan-1  HN20  0.020
 B7D  plan-2  N05   0.020
 B7D  plan-2  C06   0.020
 B7D  plan-2  C07   0.020
 B7D  plan-2  C08   0.020
 B7D  plan-2  CL09  0.020
 B7D  plan-2  C10   0.020
 B7D  plan-2  S11   0.020
 B7D  plan-2  C15   0.020
 B7D  plan-2  C16   0.020
 B7D  plan-2  S17   0.020
 B7D  plan-2  H07   0.020
 B7D  plan-2  H15   0.020

