# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 21:25:24 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 4-[(E)-(4-aminophenyl)diazenyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)N=Nc2ccc(cc2)[S](N)(=O)=O
#
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
 4WA  4WA  4-[(E)-(4-aminophenyl)diazenyl]benzenesulfonamide  ligand  31  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4WA
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
 4WA  O10  O  OS    0  -0.667  -5.0074  -1.3165  -0.8674
 4WA  S18  S  S     0   1.362  -4.6914  -0.1284  -0.0874
 4WA  O9   O  OS    0  -0.651  -5.2781   1.1411  -0.4952
 4WA  N8   N  NC2   0  -0.887  -5.0240  -0.5193   1.4821
 4WA  C4   C  CR6   0  -0.220  -2.9373   0.0803  -0.0229
 4WA  C5   C  CR16  0  -0.206  -2.1294  -1.0495   0.0865
 4WA  C6   C  CR16  0  -0.270  -0.7583  -0.9054   0.1107
 4WA  C1   C  CR6   0   0.248  -0.1854   0.3694   0.0254
 4WA  C2   C  CR16  0  -0.284  -1.0093   1.4871  -0.0742
 4WA  C3   C  CR16  0  -0.224  -2.3879   1.3497  -0.1042
 4WA  N11  N  N     0  -0.296   1.1931   0.6307   0.0338
 4WA  N12  N  N     0  -0.249   1.9130  -0.3861   0.0307
 4WA  C13  C  CR6   0   0.182   3.2808  -0.1779   0.0368
 4WA  C18  C  CR16  0  -0.264   4.0786  -1.3262   0.0092
 4WA  C17  C  CR16  0  -0.329   5.4525  -1.2438  -0.0009
 4WA  C16  C  CR6   0   0.356   6.0878   0.0110   0.0180
 4WA  N19  N  NH2   0  -0.848   7.4363   0.1114   0.0374
 4WA  C15  C  CR16  0  -0.319   5.2810   1.1702   0.0514
 4WA  C14  C  CR16  0  -0.258   3.9123   1.0765   0.0594
 4WA  H1   H  HNC2  0   0.416  -4.9513   0.2760   2.1082
 4WA  H2   H  HNC2  0   0.420  -5.9378  -0.9545   1.5711
 4WA  H3   H  HCR6  0   0.287  -2.5645  -2.0381   0.1528
 4WA  H4   H  HCR6  0   0.277  -0.1269  -1.7785   0.1936
 4WA  H5   H  HCR6  0   0.274  -0.5596   2.4693  -0.1362
 4WA  H6   H  HCR6  0   0.286  -3.0150   2.2258  -0.1916
 4WA  H9   H  HCR6  0   0.265   3.5958  -2.2955  -0.0098
 4WA  H10  H  HCR6  0   0.267   6.0512  -2.1460  -0.0272
 4WA  H11  H  HNH2  0   0.398   7.9904  -0.6938  -0.1996
 4WA  H12  H  HNH2  0   0.398   7.8648   0.9984  -0.1659
 4WA  H13  H  HCR6  0   0.269   5.7547   2.1444   0.0669
 4WA  H14  H  HCR6  0   0.268   3.3154   1.9786   0.0803

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
 4WA  C15  C14  aromatic  1.372  0.020  1.372
 4WA  C15  C16  aromatic  1.413  0.020  1.413
 4WA  C14  C13  aromatic  1.405  0.020  1.405
 4WA  N19  C16  single    1.352  0.020  1.352
 4WA  C16  C17  aromatic  1.407  0.020  1.407
 4WA  N12  C13  single    1.384  0.020  1.384
 4WA  N12  N11  double    1.246  0.020  1.246
 4WA  C13  C18  aromatic  1.399  0.020  1.399
 4WA  N11  C1   single    1.403  0.020  1.403
 4WA  C17  C18  aromatic  1.376  0.020  1.376
 4WA  C1   C2   aromatic  1.392  0.020  1.392
 4WA  C1   C6   aromatic  1.400  0.020  1.400
 4WA  C2   C3   aromatic  1.386  0.020  1.386
 4WA  C6   C5   aromatic  1.379  0.020  1.379
 4WA  C3   C4   aromatic  1.386  0.020  1.386
 4WA  C5   C4   aromatic  1.393  0.020  1.393
 4WA  C4   S18  single    1.768  0.020  1.768
 4WA  N8   S18  single    1.651  0.020  1.651
 4WA  O10  S18  double    1.456  0.020  1.456
 4WA  S18  O9   double    1.457  0.020  1.457
 4WA  N8   H1   single    0.890  0.020  1.040
 4WA  N8   H2   single    0.890  0.020  1.040
 4WA  C5   H3   single    0.930  0.020  1.080
 4WA  C6   H4   single    0.930  0.020  1.080
 4WA  C2   H5   single    0.930  0.020  1.080
 4WA  C3   H6   single    0.930  0.020  1.080
 4WA  C18  H9   single    0.930  0.020  1.080
 4WA  C17  H10  single    0.930  0.020  1.080
 4WA  N19  H11  single    0.890  0.020  1.040
 4WA  N19  H12  single    0.890  0.020  1.040
 4WA  C15  H13  single    0.930  0.020  1.080
 4WA  C14  H14  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
 4WA  C4   S18  N8   101.14  3.000
 4WA  N8   S18  O9   113.03  3.000
 4WA  C4   S18  O9   107.88  3.000
 4WA  O9   S18  O10  118.28  3.000
 4WA  N8   S18  O10  105.80  3.000
 4WA  C4   S18  O10  109.34  3.000
 4WA  H2   N8   H1   110.24  3.000
 4WA  H2   N8   S18  111.46  3.000
 4WA  H1   N8   S18  112.74  3.000
 4WA  C3   C4   C5   121.17  3.000
 4WA  C5   C4   S18  118.85  3.000
 4WA  C3   C4   S18  119.97  3.000
 4WA  H3   C5   C6   119.62  3.000
 4WA  H3   C5   C4   120.83  3.000
 4WA  C6   C5   C4   119.55  3.000
 4WA  H4   C6   C1   120.08  3.000
 4WA  H4   C6   C5   119.86  3.000
 4WA  C1   C6   C5   120.07  3.000
 4WA  N11  C1   C2   115.62  3.000
 4WA  C2   C1   C6   119.54  3.000
 4WA  N11  C1   C6   124.84  3.000
 4WA  H5   C2   C3   120.15  3.000
 4WA  H5   C2   C1   119.14  3.000
 4WA  C3   C2   C1   120.72  3.000
 4WA  H6   C3   C2   119.91  3.000
 4WA  H6   C3   C4   121.14  3.000
 4WA  C2   C3   C4   118.95  3.000
 4WA  N12  N11  C1   114.56  3.000
 4WA  C13  N12  N11  116.64  3.000
 4WA  C14  C13  C18  118.50  3.000
 4WA  C18  C13  N12  116.13  3.000
 4WA  C14  C13  N12  125.38  3.000
 4WA  H9   C18  C17  119.89  3.000
 4WA  H9   C18  C13  118.74  3.000
 4WA  C17  C18  C13  121.36  3.000
 4WA  H10  C17  C16  119.59  3.000
 4WA  H10  C17  C18  120.14  3.000
 4WA  C16  C17  C18  120.27  3.000
 4WA  C15  C16  N19  120.54  3.000
 4WA  N19  C16  C17  121.12  3.000
 4WA  C15  C16  C17  118.32  3.000
 4WA  H12  N19  H11  115.07  3.000
 4WA  H12  N19  C16  119.17  3.000
 4WA  H11  N19  C16  119.11  3.000
 4WA  H13  C15  C14  119.84  3.000
 4WA  H13  C15  C16  119.25  3.000
 4WA  C14  C15  C16  120.92  3.000
 4WA  H14  C14  C15  119.58  3.000
 4WA  H14  C14  C13  119.79  3.000
 4WA  C15  C14  C13  120.63  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
 4WA  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 4WA  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 4WA  CONST_03  C2   C1   C6   C5     0.00   0.0  0
 4WA  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 4WA  CONST_05  C3   C2   C1   C6     0.00   0.0  0
 4WA  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 4WA  CONST_07  C16  C15  C14  C13    0.00   0.0  0
 4WA  CONST_08  C16  C17  C18  C13    0.00   0.0  0
 4WA  CONST_09  C15  C14  C13  C18    0.00   0.0  0
 4WA  CONST_10  C15  C16  C17  C18    0.00   0.0  0
 4WA  CONST_11  C14  C15  C16  C17    0.00   0.0  0
 4WA  CONST_12  C14  C13  C18  C17    0.00   0.0  0
 4WA  CONST_13  C2   C3   C4   S18  180.00   0.0  0
 4WA  CONST_14  C6   C5   C4   S18  180.00   0.0  0
 4WA  CONST_15  N11  C1   C6   C5   180.00   0.0  0
 4WA  CONST_16  N11  C1   C2   C3   180.00   0.0  0
 4WA  CONST_17  C15  C14  C13  N12  180.00   0.0  0
 4WA  CONST_18  C17  C18  C13  N12  180.00   0.0  0
 4WA  CONST_19  N19  C16  C17  C18  180.00   0.0  0
 4WA  CONST_20  C14  C15  C16  N19  180.00   0.0  0
 4WA  CONST_21  H5   C2   C3   C4   180.00   0.0  0
 4WA  CONST_22  H4   C6   C5   C4   180.00   0.0  0
 4WA  CONST_23  H6   C3   C4   C5   180.00   0.0  0
 4WA  CONST_24  H3   C5   C6   C1   180.00   0.0  0
 4WA  CONST_25  H13  C15  C14  C13  180.00   0.0  0
 4WA  CONST_26  H10  C17  C18  C13  180.00   0.0  0
 4WA  CONST_27  H14  C14  C13  C18  180.00   0.0  0
 4WA  CONST_28  H9   C18  C17  C16  180.00   0.0  0
 4WA  CONST_29  N12  N11  C1   C6     0.00   0.0  0
 4WA  CONST_30  N12  N11  C1   C2   180.00   0.0  0
 4WA  CONST_31  C14  C13  N12  N11    0.00   0.0  0
 4WA  CONST_32  C18  C13  N12  N11  180.00   0.0  0
 4WA  CONST_34  H12  N19  C16  C17  180.00   0.0  0
 4WA  Var_01    C3   C4   S18  O10  141.17  30.0  3
 4WA  Var_02    H1   N8   S18  C4    73.25  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
 4WA  plan-1  S18  0.020
 4WA  plan-1  C4   0.020
 4WA  plan-1  C5   0.020
 4WA  plan-1  C6   0.020
 4WA  plan-1  C1   0.020
 4WA  plan-1  C2   0.020
 4WA  plan-1  C3   0.020
 4WA  plan-1  N11  0.020
 4WA  plan-1  N12  0.020
 4WA  plan-1  C13  0.020
 4WA  plan-1  H3   0.020
 4WA  plan-1  H4   0.020
 4WA  plan-1  H5   0.020
 4WA  plan-1  H6   0.020
 4WA  plan-2  N11  0.020
 4WA  plan-2  N12  0.020
 4WA  plan-2  C13  0.020
 4WA  plan-2  C18  0.020
 4WA  plan-2  C17  0.020
 4WA  plan-2  C16  0.020
 4WA  plan-2  N19  0.020
 4WA  plan-2  C15  0.020
 4WA  plan-2  C14  0.020
 4WA  plan-2  H9   0.020
 4WA  plan-2  H10  0.020
 4WA  plan-2  H13  0.020
 4WA  plan-2  H14  0.020
 4WA  plan-3  C16  0.020
 4WA  plan-3  N19  0.020
 4WA  plan-3  H11  0.020
 4WA  plan-3  H12  0.020

