# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 11:53:38 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (3S)-7-chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1Nc2ccc(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
 B5D  B5D  '(3S)-7-chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide'  ligand  23  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B5D
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
 B5D  C1   C   CR6   0   0.466   0.1808   1.2542   0.3080
 B5D  N1   N   NC1   0  -0.710   2.6220  -0.2289   0.5282
 B5D  O1   O   OS    0  -0.646   1.6169  -1.5713  -1.3683
 B5D  S1   S   S     0   1.379   1.3858  -1.1991   0.0163
 B5D  CL1  CL  CL    0  -0.128  -3.9644  -0.5673  -0.0921
 B5D  C2   C   CR6   0  -0.285  -0.0031  -0.1226   0.0972
 B5D  N2   N   NH1   0  -0.690   1.4071   1.8185   0.4693
 B5D  O2   O   OS    0  -0.654   1.2451  -2.2664   0.9932
 B5D  C3   C   CR16  0  -0.211  -1.2694  -0.6901  -0.0234
 B5D  C4   C   CR6   0  -0.065  -2.3804   0.1170   0.0584
 B5D  C5   C   CR16  0  -0.347  -0.9821   2.0417   0.3910
 B5D  C6   C   CR16  0  -0.189  -2.2347   1.4874   0.2693
 B5D  C7   C   CH3   0  -0.646   2.8743   1.2661  -1.4471
 B5D  C8   C   CH1   0  -0.010   2.6235   1.1491   0.0499
 B5D  HN1  H   HNC1  0   0.423   2.7199  -0.2848   1.5380
 B5D  HN2  H   HNH1  0   0.406   1.4432   2.8255   0.4944
 B5D  H3   H   HCR6  0   0.299  -1.3779  -1.7563  -0.1764
 B5D  H5   H   HCR6  0   0.286  -0.8854   3.1080   0.5515
 B5D  H6   H   HCR6  0   0.290  -3.1062   2.1247   0.3351
 B5D  H7   H   HCH3  0   0.237   2.0361   0.9146  -2.0455
 B5D  H7A  H   HCH3  0   0.248   3.0400   2.3149  -1.6892
 B5D  H7B  H   HCH3  0   0.248   3.7650   0.7074  -1.7315
 B5D  H8   H   HCH1  0   0.300   3.4482   1.6286   0.5749

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
 B5D  C1   C2   aromatic  1.405  0.020  1.405
 B5D  C1   N2   single    1.359  0.020  1.359
 B5D  C1   C5   aromatic  1.407  0.020  1.407
 B5D  N1   S1   single    1.653  0.020  1.653
 B5D  N1   C8   single    1.459  0.020  1.459
 B5D  O1   S1   double    1.452  0.020  1.452
 B5D  S1   C2   single    1.759  0.020  1.759
 B5D  S1   O2   double    1.454  0.020  1.454
 B5D  CL1  C4   single    1.732  0.020  1.732
 B5D  C2   C3   aromatic  1.393  0.020  1.393
 B5D  N2   C8   single    1.450  0.020  1.450
 B5D  C3   C4   aromatic  1.376  0.020  1.376
 B5D  C4   C6   aromatic  1.394  0.020  1.394
 B5D  C5   C6   aromatic  1.375  0.020  1.375
 B5D  C7   C8   single    1.522  0.020  1.522
 B5D  N1   HN1  single    0.890  0.020  1.040
 B5D  N2   HN2  single    0.890  0.020  1.040
 B5D  C3   H3   single    0.930  0.020  1.080
 B5D  C5   H5   single    0.930  0.020  1.080
 B5D  C6   H6   single    0.930  0.020  1.080
 B5D  C7   H7   single    0.970  0.020  1.090
 B5D  C7   H7A  single    0.970  0.020  1.090
 B5D  C7   H7B  single    0.970  0.020  1.090
 B5D  C8   H8   single    0.970  0.020  1.090

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
 B5D  C5   C1  N2   120.41  3.000
 B5D  C5   C1  C2   116.69  3.000
 B5D  N2   C1  C2   122.86  3.000
 B5D  HN1  N1  C8   112.19  3.000
 B5D  HN1  N1  S1   110.34  3.000
 B5D  C8   N1  S1   116.99  3.000
 B5D  O2   S1  C2   110.00  3.000
 B5D  O2   S1  O1   117.90  3.000
 B5D  C2   S1  O1   109.05  3.000
 B5D  O2   S1  N1   107.17  3.000
 B5D  C2   S1  N1   102.54  3.000
 B5D  O1   S1  N1   109.07  3.000
 B5D  C3   C2  S1   117.68  3.000
 B5D  C3   C2  C1   122.09  3.000
 B5D  S1   C2  C1   120.22  3.000
 B5D  HN2  N2  C8   115.99  3.000
 B5D  HN2  N2  C1   116.74  3.000
 B5D  C8   N2  C1   122.04  3.000
 B5D  H3   C3  C4   120.35  3.000
 B5D  H3   C3  C2   120.30  3.000
 B5D  C4   C3  C2   119.35  3.000
 B5D  C6   C4  C3   120.09  3.000
 B5D  C6   C4  CL1  119.80  3.000
 B5D  C3   C4  CL1  120.11  3.000
 B5D  H5   C5  C6   119.43  3.000
 B5D  H5   C5  C1   119.09  3.000
 B5D  C6   C5  C1   121.47  3.000
 B5D  H6   C6  C5   119.41  3.000
 B5D  H6   C6  C4   120.28  3.000
 B5D  C5   C6  C4   120.31  3.000
 B5D  H7B  C7  H7A  108.16  3.000
 B5D  H7B  C7  H7   108.69  3.000
 B5D  H7A  C7  H7   107.82  3.000
 B5D  H7B  C7  C8   110.61  3.000
 B5D  H7A  C7  C8   108.53  3.000
 B5D  H7   C7  C8   112.89  3.000
 B5D  H8   C8  C7   108.39  3.000
 B5D  H8   C8  N2   107.01  3.000
 B5D  C7   C8  N2   112.77  3.000
 B5D  H8   C8  N1   104.99  3.000
 B5D  C7   C8  N1   113.28  3.000
 B5D  N2   C8  N1   109.90  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
 B5D  CONST_01  C4  C3  C2  C1     0.00   0.0  0
 B5D  CONST_02  C4  C6  C5  C1     0.00   0.0  0
 B5D  CONST_03  C6  C5  C1  C2     0.00   0.0  0
 B5D  CONST_04  C6  C4  C3  C2     0.00   0.0  0
 B5D  CONST_05  C5  C1  C2  C3     0.00   0.0  0
 B5D  CONST_06  C5  C6  C4  C3     0.00   0.0  0
 B5D  CONST_07  C2  C3  C4  CL1  180.00   0.0  0
 B5D  CONST_08  C5  C6  C4  CL1  180.00   0.0  0
 B5D  CONST_09  H3  C3  C2  C1   180.00   0.0  0
 B5D  CONST_10  H6  C6  C5  C1   180.00   0.0  0
 B5D  CONST_11  H5  C5  C1  C2   180.00   0.0  0
 B5D  Var_01    N1  S1  C2  C1    10.69  30.0  1
 B5D  Var_02    C8  N2  C1  C2    18.84  30.0  1
 B5D  Var_03    C8  N1  S1  C2   -40.57  30.0  1

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
 B5D  chir_01  C8  N1  N2  C7  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
 B5D  plan-1  N1   0.020
 B5D  plan-1  S1   0.020
 B5D  plan-1  C8   0.020
 B5D  plan-1  HN1  0.020
 B5D  plan-2  C1   0.020
 B5D  plan-2  S1   0.020
 B5D  plan-2  CL1  0.020
 B5D  plan-2  C2   0.020
 B5D  plan-2  N2   0.020
 B5D  plan-2  C3   0.020
 B5D  plan-2  C4   0.020
 B5D  plan-2  C5   0.020
 B5D  plan-2  C6   0.020
 B5D  plan-2  H3   0.020
 B5D  plan-2  H5   0.020
 B5D  plan-2  H6   0.020

