# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 15:55:05 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: (3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-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](CSCC=C)N[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
 B4D  B4D  '(3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide'  ligand  36  22  .  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_B4D
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
 B4D  C01   C   C2    0  -0.514  -5.1674   3.4098   1.0049
 B4D  C02   C   C1    0  -0.156  -4.3768   2.5378   0.3906
 B4D  C03   C   CH2   0  -0.612  -4.0165   1.2022   0.9459
 B4D  S04   S   S2    0  -0.012  -4.7777  -0.0928  -0.0999
 B4D  C05   C   CH2   0  -0.569  -3.6092  -1.4674   0.0826
 B4D  C06   C   CH1   0   0.036  -2.6182  -1.5023  -1.0801
 B4D  N07   N   NH1   0  -0.710  -1.8498  -0.2752  -1.1953
 B4D  C08   C   CR6   0   0.508  -0.6053  -0.0876  -0.7223
 B4D  C09   C   CR16  0  -0.292   0.0140   1.1699  -0.8643
 B4D  C10   C   CR6   0   0.002   1.2850   1.3894  -0.3973
 B4D  CL11  CL  CL    0  -0.075   1.9513   2.9595  -0.6081
 B4D  C12   C   CR6   0  -0.184   2.0195   0.3666   0.2234
 B4D  S13   S   S     0   1.378   3.6520   0.5993   0.8588
 B4D  N14   N   NC2   0  -0.881   4.5012   0.9483  -0.5047
 B4D  O15   O   OS    0  -0.657   3.6950   1.7871   1.6939
 B4D  O16   O   OS    0  -0.646   4.0500  -0.6736   1.4431
 B4D  C17   C   CR16  0  -0.258   1.4296  -0.8750   0.3589
 B4D  C18   C   CR6   0  -0.273   0.1419  -1.1012  -0.0928
 B4D  S19   S   S     0   1.384  -0.5546  -2.7021   0.0885
 B4D  O20   O   OS    0  -0.641   0.4087  -3.7067  -0.3204
 B4D  O21   O   OS    0  -0.638  -1.1619  -2.8093   1.4020
 B4D  N22   N   NC1   0  -0.719  -1.7581  -2.6735  -1.0446
 B4D  H01   H   H     0   0.243  -5.6071   3.1978   1.9722
 B4D  H01A  H   H     0   0.246  -5.3991   4.3695   0.5626
 B4D  H02   H   H     0   0.255  -3.9602   2.7773  -0.5827
 B4D  H03   H   HCH2  0   0.278  -2.9351   1.0607   0.9313
 B4D  H03A  H   HCH2  0   0.284  -4.3597   1.0902   1.9744
 B4D  H05   H   HCH2  0   0.292  -3.1219  -1.3881   1.0522
 B4D  H05A  H   HCH2  0   0.303  -4.1860  -2.3925   0.0774
 B4D  H06   H   HCH1  0   0.319  -3.1941  -1.5998  -1.9995
 B4D  HN07  H   HNH1  0   0.418  -2.2703   0.4692  -1.7284
 B4D  H09   H   HCR6  0   0.308  -0.5264   1.9730  -1.3482
 B4D  HN14  H   HNC2  0   0.421   5.2892   1.5599  -0.3208
 B4D  HN1A  H   HNC2  0   0.420   4.7865   0.1239  -1.0218
 B4D  H17   H   HCR6  0   0.308   1.9827  -1.6815   0.8223
 B4D  HN22  H   HNC1  0   0.432  -1.4015  -2.9273  -1.9616

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
 B4D  C01  C02   double    1.328  0.020  1.328
 B4D  C02  C03   single    1.491  0.020  1.491
 B4D  C03  S04   single    1.830  0.020  1.830
 B4D  S04  C05   single    1.813  0.020  1.813
 B4D  C05  C06   single    1.528  0.020  1.528
 B4D  C06  N07   single    1.452  0.020  1.452
 B4D  C06  N22   single    1.454  0.020  1.454
 B4D  N07  C08   single    1.344  0.020  1.344
 B4D  C08  C09   aromatic  1.409  0.020  1.409
 B4D  C08  C18   aromatic  1.408  0.020  1.408
 B4D  C09  C10   aromatic  1.372  0.020  1.372
 B4D  C10  CL11  single    1.719  0.020  1.719
 B4D  C10  C12   aromatic  1.404  0.020  1.404
 B4D  C12  S13   single    1.767  0.020  1.767
 B4D  C12  C17   aromatic  1.381  0.020  1.381
 B4D  S13  N14   single    1.644  0.020  1.644
 B4D  S13  O15   double    1.453  0.020  1.453
 B4D  S13  O16   double    1.456  0.020  1.456
 B4D  C17  C18   aromatic  1.383  0.020  1.383
 B4D  C18  S19   single    1.755  0.020  1.755
 B4D  S19  O20   double    1.451  0.020  1.451
 B4D  S19  O21   double    1.451  0.020  1.451
 B4D  S19  N22   single    1.653  0.020  1.653
 B4D  C01  H01   single    0.930  0.020  1.080
 B4D  C01  H01A  single    0.930  0.020  1.080
 B4D  C02  H02   single    0.930  0.020  1.080
 B4D  C03  H03   single    0.970  0.020  1.090
 B4D  C03  H03A  single    0.970  0.020  1.090
 B4D  C05  H05   single    0.970  0.020  1.090
 B4D  C05  H05A  single    0.970  0.020  1.090
 B4D  C06  H06   single    0.970  0.020  1.090
 B4D  N07  HN07  single    0.860  0.020  1.020
 B4D  C09  H09   single    0.930  0.020  1.080
 B4D  N14  HN14  single    0.890  0.020  1.040
 B4D  N14  HN1A  single    0.890  0.020  1.040
 B4D  C17  H17   single    0.930  0.020  1.080
 B4D  N22  HN22  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
 B4D  H01A  C01  H01   116.85  3.000
 B4D  H01A  C01  C02   121.40  3.000
 B4D  H01   C01  C02   121.75  3.000
 B4D  H02   C02  C03   116.04  3.000
 B4D  H02   C02  C01   119.90  3.000
 B4D  C03   C02  C01   124.06  3.000
 B4D  H03A  C03  H03   108.14  3.000
 B4D  H03A  C03  S04   109.60  3.000
 B4D  H03   C03  S04   108.23  3.000
 B4D  H03A  C03  C02   111.56  3.000
 B4D  H03   C03  C02   110.54  3.000
 B4D  S04   C03  C02   108.70  3.000
 B4D  C05   S04  C03   102.17  3.000
 B4D  H05A  C05  H05   107.64  3.000
 B4D  H05A  C05  C06   108.67  3.000
 B4D  H05   C05  C06   112.91  3.000
 B4D  H05A  C05  S04   107.57  3.000
 B4D  H05   C05  S04   108.84  3.000
 B4D  C06   C05  S04   111.02  3.000
 B4D  H06   C06  N22   105.15  3.000
 B4D  H06   C06  N07   106.77  3.000
 B4D  N22   C06  N07   111.70  3.000
 B4D  H06   C06  C05   107.54  3.000
 B4D  N22   C06  C05   112.55  3.000
 B4D  N07   C06  C05   112.59  3.000
 B4D  HN07  N07  C08   117.99  3.000
 B4D  HN07  N07  C06   116.45  3.000
 B4D  C08   N07  C06   125.43  3.000
 B4D  C18   C08  C09   117.02  3.000
 B4D  C18   C08  N07   123.23  3.000
 B4D  C09   C08  N07   119.74  3.000
 B4D  H09   C09  C10   119.75  3.000
 B4D  H09   C09  C08   119.20  3.000
 B4D  C10   C09  C08   121.05  3.000
 B4D  C12   C10  CL11  121.13  3.000
 B4D  C12   C10  C09   121.25  3.000
 B4D  CL11  C10  C09   117.63  3.000
 B4D  C17   C12  S13   118.53  3.000
 B4D  C17   C12  C10   118.34  3.000
 B4D  S13   C12  C10   123.12  3.000
 B4D  O16   S13  O15   118.43  3.000
 B4D  O16   S13  N14   112.17  3.000
 B4D  O15   S13  N14   106.73  3.000
 B4D  O16   S13  C12   106.36  3.000
 B4D  O15   S13  C12   109.98  3.000
 B4D  N14   S13  C12   101.94  3.000
 B4D  HN1A  N14  HN14  111.35  3.000
 B4D  HN1A  N14  S13   113.31  3.000
 B4D  HN14  N14  S13   112.27  3.000
 B4D  H17   C17  C18   119.59  3.000
 B4D  H17   C17  C12   119.58  3.000
 B4D  C18   C17  C12   120.83  3.000
 B4D  S19   C18  C17   119.00  3.000
 B4D  S19   C18  C08   119.49  3.000
 B4D  C17   C18  C08   121.49  3.000
 B4D  N22   S19  O21   108.48  3.000
 B4D  N22   S19  O20   107.59  3.000
 B4D  O21   S19  O20   118.81  3.000
 B4D  N22   S19  C18   101.67  3.000
 B4D  O21   S19  C18   109.09  3.000
 B4D  O20   S19  C18   109.82  3.000
 B4D  HN22  N22  S19   111.02  3.000
 B4D  HN22  N22  C06   112.76  3.000
 B4D  S19   N22  C06   117.48  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
 B4D  CONST_01  C12   C10  C09  C08      0.00   0.0  0
 B4D  CONST_02  C12   C17  C18  C08      0.00   0.0  0
 B4D  CONST_03  C17   C18  C08  C09      0.00   0.0  0
 B4D  CONST_04  C17   C12  C10  C09      0.00   0.0  0
 B4D  CONST_05  C18   C08  C09  C10      0.00   0.0  0
 B4D  CONST_06  C18   C17  C12  C10      0.00   0.0  0
 B4D  CONST_07  CL11  C10  C09  C08    180.00   0.0  0
 B4D  CONST_08  S13   C12  C10  C09    180.00   0.0  0
 B4D  CONST_09  C17   C12  C10  CL11   180.00   0.0  0
 B4D  CONST_10  C18   C17  C12  S13    180.00   0.0  0
 B4D  CONST_11  H09   C09  C08  N07      0.00   0.0  0
 B4D  CONST_12  H17   C17  C18  C08    180.00   0.0  0
 B4D  Var_01    C09   C08  N07  C06   -178.00  30.0  1
 B4D  Var_02    C18   S19  N22  C06    -46.68  30.0  1
 B4D  Var_03    N22   S19  C18  C08     19.24  30.0  1
 B4D  Var_04    N14   S13  C12  C10    -63.61  30.0  2
 B4D  Var_05    C06   C05  S04  C03    -96.64  30.0  3
 B4D  Var_06    HN14  N14  S13  C12    149.97  30.0  3
 B4D  Var_07    S04   C03  C02  C01    112.63  30.0  3
 B4D  Var_08    H01   C01  C02  C03      0.14   0.0  2

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
 B4D  chir_01  C06  C05  N07  N22  negativ

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
 B4D  plan-1  C06   0.020
 B4D  plan-1  S19   0.020
 B4D  plan-1  N22   0.020
 B4D  plan-1  HN22  0.020
 B4D  plan-2  N07   0.020
 B4D  plan-2  C08   0.020
 B4D  plan-2  C09   0.020
 B4D  plan-2  C10   0.020
 B4D  plan-2  CL11  0.020
 B4D  plan-2  C12   0.020
 B4D  plan-2  S13   0.020
 B4D  plan-2  C17   0.020
 B4D  plan-2  C18   0.020
 B4D  plan-2  S19   0.020
 B4D  plan-2  H09   0.020
 B4D  plan-2  H17   0.020
 B4D  plan-3  C01   0.020
 B4D  plan-3  C02   0.020
 B4D  plan-3  C03   0.020
 B4D  plan-3  H01   0.020
 B4D  plan-3  H01A  0.020
 B4D  plan-3  H02   0.020

