# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 08:29:01 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: benzenesulfonohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NN[S](=O)(=O)c1ccccc1
#
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
 WM3  WM3  'benzenesulfonohydrazide  '  ligand  19  11  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WM3
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
 WM3  OAB  O  OS    0  -0.664  -1.5425  -1.8393  -0.2486
 WM3  SAD  S  S     0   1.383  -1.2538  -0.4250  -0.4303
 WM3  OAE  O  OS    0  -0.651  -1.6367   0.2463  -1.6587
 WM3  NAC  N  NC1   0  -0.587  -2.0330   0.3394   0.8196
 WM3  NAA  N  NH2   0  -0.648  -1.7443   1.6984   0.9001
 WM3  CAG  C  CR6   0  -0.202   0.4785  -0.1557  -0.1784
 WM3  CAF  C  CR16  0  -0.236   1.1880  -1.0407   0.6248
 WM3  CAH  C  CR16  0  -0.226   1.0892   0.9532  -0.7500
 WM3  CAK  C  CR16  0  -0.245   2.4381   1.1737  -0.5125
 WM3  CAJ  C  CR16  0  -0.236   3.1587   0.2970   0.2874
 WM3  CAI  C  CR16  0  -0.243   2.5354  -0.8080   0.8537
 WM3  H1   H  HNC1  0   0.407  -1.9936  -0.1905   1.6863
 WM3  H2   H  HNH2  0   0.388  -2.6005   2.1980   1.0938
 WM3  H3   H  HNH2  0   0.376  -1.0831   1.8851   1.6427
 WM3  H4   H  HCR6  0   0.284   0.7070  -1.9051   1.0622
 WM3  H5   H  HCR6  0   0.283   0.5296   1.6338  -1.3761
 WM3  H6   H  HCR6  0   0.273   2.9251   2.0321  -0.9550
 WM3  H7   H  HCR6  0   0.273   4.2106   0.4734   0.4687
 WM3  H8   H  HCR6  0   0.273   3.0986  -1.4929   1.4728

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
 WM3  CAK  CAH  aromatic  1.387  0.020  1.387
 WM3  CAK  CAJ  aromatic  1.389  0.020  1.389
 WM3  CAH  CAG  aromatic  1.389  0.020  1.389
 WM3  NAC  NAA  single    1.392  0.020  1.392
 WM3  NAC  SAD  single    1.660  0.020  1.660
 WM3  CAJ  CAI  aromatic  1.389  0.020  1.389
 WM3  OAB  SAD  double    1.455  0.020  1.455
 WM3  CAG  SAD  single    1.771  0.020  1.771
 WM3  CAG  CAF  aromatic  1.390  0.020  1.390
 WM3  SAD  OAE  double    1.451  0.020  1.451
 WM3  CAI  CAF  aromatic  1.386  0.020  1.386
 WM3  NAC  H1   single    0.890  0.020  1.040
 WM3  NAA  H2   single    0.890  0.020  1.040
 WM3  NAA  H3   single    0.890  0.020  1.040
 WM3  CAF  H4   single    0.930  0.020  1.080
 WM3  CAH  H5   single    0.930  0.020  1.080
 WM3  CAK  H6   single    0.930  0.020  1.080
 WM3  CAJ  H7   single    0.930  0.020  1.080
 WM3  CAI  H8   single    0.930  0.020  1.080

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
 WM3  CAG  SAD  NAC  106.38  3.000
 WM3  CAG  SAD  OAE  107.95  3.000
 WM3  NAC  SAD  OAE  107.49  3.000
 WM3  OAE  SAD  OAB  120.20  3.000
 WM3  CAG  SAD  OAB  108.92  3.000
 WM3  NAC  SAD  OAB  105.10  3.000
 WM3  H1   NAC  NAA  116.85  3.000
 WM3  H1   NAC  SAD  112.57  3.000
 WM3  NAA  NAC  SAD  113.33  3.000
 WM3  H3   NAA  H2   108.78  3.000
 WM3  H3   NAA  NAC  110.99  3.000
 WM3  H2   NAA  NAC  108.56  3.000
 WM3  CAH  CAG  CAF  121.44  3.000
 WM3  CAF  CAG  SAD  118.99  3.000
 WM3  CAH  CAG  SAD  119.53  3.000
 WM3  H4   CAF  CAI  119.98  3.000
 WM3  H4   CAF  CAG  121.03  3.000
 WM3  CAI  CAF  CAG  118.99  3.000
 WM3  H5   CAH  CAK  120.16  3.000
 WM3  H5   CAH  CAG  120.89  3.000
 WM3  CAK  CAH  CAG  118.95  3.000
 WM3  H6   CAK  CAJ  120.20  3.000
 WM3  H6   CAK  CAH  119.60  3.000
 WM3  CAJ  CAK  CAH  120.19  3.000
 WM3  H7   CAJ  CAI  119.84  3.000
 WM3  H7   CAJ  CAK  119.88  3.000
 WM3  CAI  CAJ  CAK  120.28  3.000
 WM3  H8   CAI  CAJ  120.22  3.000
 WM3  H8   CAI  CAF  119.63  3.000
 WM3  CAJ  CAI  CAF  120.15  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
 WM3  CONST_01  CAJ  CAK  CAH  CAG    0.00   0.0  0
 WM3  CONST_02  CAJ  CAI  CAF  CAG    0.00   0.0  0
 WM3  CONST_03  CAK  CAH  CAG  CAF    0.00   0.0  0
 WM3  CONST_04  CAK  CAJ  CAI  CAF    0.00   0.0  0
 WM3  CONST_05  CAI  CAJ  CAK  CAH    0.00   0.0  0
 WM3  CONST_06  CAI  CAF  CAG  CAH    0.00   0.0  0
 WM3  CONST_07  CAK  CAH  CAG  SAD  180.00   0.0  0
 WM3  CONST_08  CAI  CAF  CAG  SAD  180.00   0.0  0
 WM3  CONST_09  H6   CAK  CAH  CAG  180.00   0.0  0
 WM3  CONST_10  H8   CAI  CAF  CAG  180.00   0.0  0
 WM3  CONST_11  H5   CAH  CAG  CAF  180.00   0.0  0
 WM3  CONST_12  H7   CAJ  CAI  CAF  180.00   0.0  0
 WM3  CONST_13  H4   CAF  CAG  CAH  180.00   0.0  0
 WM3  Var_01    CAH  CAG  SAD  OAB  156.52  30.0  2
 WM3  Var_02    CAG  SAD  NAC  NAA   57.66  30.0  3
 WM3  Var_03    H2   NAA  NAC  SAD  137.74  30.0  2

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
 WM3  plan-1  SAD  0.020
 WM3  plan-1  CAG  0.020
 WM3  plan-1  CAF  0.020
 WM3  plan-1  CAH  0.020
 WM3  plan-1  CAK  0.020
 WM3  plan-1  CAJ  0.020
 WM3  plan-1  CAI  0.020
 WM3  plan-1  H4   0.020
 WM3  plan-1  H5   0.020
 WM3  plan-1  H6   0.020
 WM3  plan-1  H7   0.020
 WM3  plan-1  H8   0.020

