# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 16:10:29 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 4-[(E)-diazenyl]benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)N=N
#
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
 75W  75W  4-[(E)-diazenyl]benzene-1-sulfonamide  ligand  19  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_75W
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
 75W  C4   C  CR6   0  -0.204  -0.3961  -0.1070   0.0415
 75W  C5   C  CR16  0  -0.210   0.3142   1.0864   0.0791
 75W  C6   C  CR16  0  -0.275   1.6950   1.0495   0.1390
 75W  N12  N  N     0  -0.345   4.4858   0.5121  -0.3129
 75W  C1   C  CR6   0   0.206   2.3498  -0.1802   0.1701
 75W  C2   C  CR16  0  -0.259   1.6284  -1.3666   0.1663
 75W  C3   C  CR16  0  -0.228   0.2460  -1.3353   0.0846
 75W  S18  S  S     0   1.366  -2.1672  -0.0411  -0.0157
 75W  O9   O  OS    0  -0.647  -2.6663  -1.3743   0.2887
 75W  O10  O  OS    0  -0.662  -2.6316   1.0753   0.7936
 75W  N8   N  NC2   0  -0.887  -2.4143   0.4025  -1.5842
 75W  H1   H  HCR6  0   0.296  -0.1967   2.0398   0.0714
 75W  H2   H  HCR6  0   0.297   2.2461   1.9796   0.2004
 75W  H3   H  H     0   0.347   3.9540   1.2225  -0.8453
 75W  H4   H  HCR6  0   0.289   2.1520  -2.3117   0.2218
 75W  H5   H  HCR6  0   0.292  -0.3144  -2.2595   0.0677
 75W  H6   H  HNC2  0   0.418  -2.2699  -0.3580  -2.2404
 75W  H7   H  HNC2  0   0.423  -3.3330   0.8156  -1.7155
 75W  N11  N  N     0  -0.216   3.7625  -0.3004   0.2552

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
 75W  N12  N11  double    1.227  0.020  1.227
 75W  N11  C1   single    1.420  0.020  1.420
 75W  C1   C2   aromatic  1.389  0.020  1.389
 75W  C1   C6   aromatic  1.394  0.020  1.394
 75W  C2   C3   aromatic  1.385  0.020  1.385
 75W  C6   C5   aromatic  1.383  0.020  1.383
 75W  C3   C4   aromatic  1.387  0.020  1.387
 75W  C5   C4   aromatic  1.389  0.020  1.389
 75W  C4   S18  single    1.773  0.020  1.773
 75W  N8   S18  single    1.649  0.020  1.649
 75W  O10  S18  double    1.455  0.020  1.455
 75W  S18  O9   double    1.456  0.020  1.456
 75W  C5   H1   single    0.930  0.020  1.080
 75W  C6   H2   single    0.930  0.020  1.080
 75W  N12  H3   single    0.890  0.020  1.040
 75W  C2   H4   single    0.930  0.020  1.080
 75W  C3   H5   single    0.930  0.020  1.080
 75W  N8   H6   single    0.890  0.020  1.040
 75W  N8   H7   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
 75W  S18  C4   C3   119.76  3.000
 75W  S18  C4   C5   118.66  3.000
 75W  C3   C4   C5   121.56  3.000
 75W  H1   C5   C6   119.70  3.000
 75W  H1   C5   C4   121.03  3.000
 75W  C6   C5   C4   119.27  3.000
 75W  H2   C6   C1   121.17  3.000
 75W  H2   C6   C5   119.20  3.000
 75W  C1   C6   C5   119.59  3.000
 75W  H3   N12  N11  112.94  3.000
 75W  C2   C1   N11  116.40  3.000
 75W  C2   C1   C6   120.65  3.000
 75W  N11  C1   C6   122.91  3.000
 75W  H4   C2   C3   120.38  3.000
 75W  H4   C2   C1   119.66  3.000
 75W  C3   C2   C1   119.96  3.000
 75W  H5   C3   C2   119.93  3.000
 75W  H5   C3   C4   121.12  3.000
 75W  C2   C3   C4   118.94  3.000
 75W  N8   S18  O10  105.95  3.000
 75W  O10  S18  O9   118.48  3.000
 75W  N8   S18  O9   113.21  3.000
 75W  O9   S18  C4   107.56  3.000
 75W  O10  S18  C4   109.23  3.000
 75W  N8   S18  C4   100.98  3.000
 75W  H7   N8   H6   110.48  3.000
 75W  H7   N8   S18  111.59  3.000
 75W  H6   N8   S18  113.09  3.000
 75W  C1   N11  N12  120.16  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
 75W  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 75W  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 75W  CONST_03  C2   C1   C6   C5     0.00   0.0  0
 75W  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 75W  CONST_05  C3   C2   C1   C6     0.00   0.0  0
 75W  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 75W  CONST_07  N11  C1   C6   C5   180.00   0.0  0
 75W  CONST_08  S18  C4   C5   C6   180.00   0.0  0
 75W  CONST_09  C3   C2   C1   N11  180.00   0.0  0
 75W  CONST_10  S18  C4   C3   C2   180.00   0.0  0
 75W  CONST_11  H4   C2   C3   C4   180.00   0.0  0
 75W  CONST_12  H2   C6   C5   C4   180.00   0.0  0
 75W  CONST_13  H5   C3   C4   C5   180.00   0.0  0
 75W  CONST_14  H1   C5   C6   C1   180.00   0.0  0
 75W  Var_01    N8   S18  C4   C5    75.20  30.0  2
 75W  Var_02    H6   N8   S18  C4    75.65  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
 75W  plan-1  C4   0.020
 75W  plan-1  C5   0.020
 75W  plan-1  C6   0.020
 75W  plan-1  N12  0.020
 75W  plan-1  C1   0.020
 75W  plan-1  C2   0.020
 75W  plan-1  C3   0.020
 75W  plan-1  S18  0.020
 75W  plan-1  H1   0.020
 75W  plan-1  H2   0.020
 75W  plan-1  H3   0.020
 75W  plan-1  H4   0.020
 75W  plan-1  H5   0.020
 75W  plan-1  N11  0.020

