# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 13:51:26 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)N=NN2CCCCCC2
#
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
 WW3  WW3  4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide  ligand  37  19  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_WW3
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
 WW3  O9   O  OS    0  -0.662  -4.9957  -1.1844  -0.9025
 WW3  S7   S  S     0   1.362  -4.4912   0.0974  -0.4372
 WW3  O8   O  OS    0  -0.662  -4.7164   1.2979  -1.2261
 WW3  N10  N  NC2   0  -0.879  -5.2063   0.3686   1.0205
 WW3  C3   C  CR6   0  -0.235  -2.7533  -0.0658  -0.1693
 WW3  C2   C  CR16  0  -0.220  -2.2120  -1.3186   0.0910
 WW3  C4   C  CR16  0  -0.222  -1.9392   1.0625  -0.1997
 WW3  C5   C  CR16  0  -0.290  -0.5840   0.9399   0.0361
 WW3  C6   C  CR6   0   0.258  -0.0186  -0.3144   0.3037
 WW3  C1   C  CR16  0  -0.305  -0.8546  -1.4338   0.3238
 WW3  N11  N  N     0  -0.372   1.3307  -0.5630   0.5448
 WW3  N12  N  N     0  -0.017   2.0322   0.4824   0.5894
 WW3  N13  N  NT    0  -0.204   3.2870   0.3227   0.8490
 WW3  C16  C  CH2   0  -0.300   4.1200   1.5033   0.7491
 WW3  C15  C  CH2   0  -0.432   5.0132   1.5067  -0.4859
 WW3  C17  C  CH2   0  -0.463   6.0508   0.3848  -0.5065
 WW3  C18  C  CH2   0  -0.431   5.5663  -0.9717  -1.0212
 WW3  C19  C  CH2   0  -0.444   4.2994  -1.5678  -0.3767
 WW3  C14  C  CH2   0  -0.334   3.9100  -0.9850   0.9802
 WW3  H1   H  HNC2  0   0.415  -5.1101  -0.4051   1.6684
 WW3  H2   H  HNC2  0   0.415  -4.9268   1.2421   1.4525
 WW3  H3   H  HCR6  0   0.281  -2.8349  -2.2026   0.1086
 WW3  H4   H  HCR6  0   0.281  -2.3523   2.0391  -0.4139
 WW3  H5   H  HCR6  0   0.270   0.0393   1.8222   0.0062
 WW3  H6   H  HCR6  0   0.264  -0.4222  -2.4053   0.5243
 WW3  H7   H  HCH2  0   0.266   3.4583   2.3679   0.7474
 WW3  H8   H  HCH2  0   0.248   4.7420   1.5605   1.6468
 WW3  H9   H  HCH2  0   0.230   4.3969   1.4812  -1.3898
 WW3  H10  H  HCH2  0   0.244   5.5288   2.4702  -0.4920
 WW3  H11  H  HCH2  0   0.242   6.8856   0.6908  -1.1414
 WW3  H12  H  HCH2  0   0.222   6.4765   0.2807   0.4969
 WW3  H13  H  HCH2  0   0.227   5.4010  -0.8928  -2.0984
 WW3  H14  H  HCH2  0   0.231   6.3916  -1.6770  -0.9011
 WW3  H15  H  HCH2  0   0.239   3.4456  -1.4593  -1.0475
 WW3  H16  H  HCH2  0   0.242   4.4362  -2.6435  -0.2492
 WW3  H17  H  HCH2  0   0.263   4.7785  -0.8686   1.6305
 WW3  H18  H  HCH2  0   0.273   3.2101  -1.6453   1.4890

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
 WW3  C19  C14  single    1.527  0.020  1.527
 WW3  C19  C18  single    1.541  0.020  1.541
 WW3  C14  N13  single    1.454  0.020  1.454
 WW3  C18  C17  single    1.530  0.020  1.530
 WW3  N13  N12  single    1.291  0.020  1.291
 WW3  N13  C16  single    1.448  0.020  1.448
 WW3  N11  N12  double    1.260  0.020  1.260
 WW3  N11  C6   single    1.393  0.020  1.393
 WW3  C15  C17  single    1.528  0.020  1.528
 WW3  C15  C16  single    1.524  0.020  1.524
 WW3  C6   C1   aromatic  1.397  0.020  1.397
 WW3  C6   C5   aromatic  1.402  0.020  1.402
 WW3  C1   C2   aromatic  1.382  0.020  1.382
 WW3  C5   C4   aromatic  1.381  0.020  1.381
 WW3  C2   C3   aromatic  1.389  0.020  1.389
 WW3  C4   C3   aromatic  1.392  0.020  1.392
 WW3  C3   S7   single    1.766  0.020  1.766
 WW3  N10  S7   single    1.646  0.020  1.646
 WW3  O9   S7   double    1.454  0.020  1.454
 WW3  S7   O8   double    1.454  0.020  1.454
 WW3  N10  H1   single    0.890  0.020  1.040
 WW3  N10  H2   single    0.890  0.020  1.040
 WW3  C2   H3   single    0.930  0.020  1.080
 WW3  C4   H4   single    0.930  0.020  1.080
 WW3  C5   H5   single    0.930  0.020  1.080
 WW3  C1   H6   single    0.930  0.020  1.080
 WW3  C16  H7   single    0.970  0.020  1.090
 WW3  C16  H8   single    0.970  0.020  1.090
 WW3  C15  H9   single    0.970  0.020  1.090
 WW3  C15  H10  single    0.970  0.020  1.090
 WW3  C17  H11  single    0.970  0.020  1.090
 WW3  C17  H12  single    0.970  0.020  1.090
 WW3  C18  H13  single    0.970  0.020  1.090
 WW3  C18  H14  single    0.970  0.020  1.090
 WW3  C19  H15  single    0.970  0.020  1.090
 WW3  C19  H16  single    0.970  0.020  1.090
 WW3  C14  H17  single    0.970  0.020  1.090
 WW3  C14  H18  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
 WW3  C3   S7   N10  107.96  3.000
 WW3  N10  S7   O8   106.09  3.000
 WW3  C3   S7   O8   108.12  3.000
 WW3  O8   S7   O9   120.04  3.000
 WW3  N10  S7   O9   106.13  3.000
 WW3  C3   S7   O9   107.97  3.000
 WW3  H2   N10  H1   111.04  3.000
 WW3  H2   N10  S7   113.55  3.000
 WW3  H1   N10  S7   113.52  3.000
 WW3  C4   C3   C2   120.48  3.000
 WW3  C4   C3   S7   119.83  3.000
 WW3  C2   C3   S7   119.68  3.000
 WW3  H3   C2   C1   119.65  3.000
 WW3  H3   C2   C3   121.05  3.000
 WW3  C1   C2   C3   119.30  3.000
 WW3  H4   C4   C5   119.26  3.000
 WW3  H4   C4   C3   120.85  3.000
 WW3  C5   C4   C3   119.89  3.000
 WW3  H5   C5   C6   120.21  3.000
 WW3  H5   C5   C4   119.26  3.000
 WW3  C6   C5   C4   120.53  3.000
 WW3  N11  C6   C1   115.73  3.000
 WW3  C1   C6   C5   118.57  3.000
 WW3  N11  C6   C5   125.70  3.000
 WW3  H6   C1   C6   118.87  3.000
 WW3  H6   C1   C2   119.91  3.000
 WW3  C6   C1   C2   121.23  3.000
 WW3  N12  N11  C6   113.42  3.000
 WW3  N13  N12  N11  116.46  3.000
 WW3  C14  N13  C16  119.52  3.000
 WW3  C16  N13  N12  116.37  3.000
 WW3  C14  N13  N12  123.07  3.000
 WW3  H8   C16  H7   107.78  3.000
 WW3  H8   C16  C15  109.38  3.000
 WW3  H7   C16  C15  110.68  3.000
 WW3  H8   C16  N13  108.25  3.000
 WW3  H7   C16  N13  107.33  3.000
 WW3  C15  C16  N13  113.25  3.000
 WW3  H10  C15  H9   106.35  3.000
 WW3  H10  C15  C17  109.08  3.000
 WW3  H9   C15  C17  110.74  3.000
 WW3  H10  C15  C16  106.44  3.000
 WW3  H9   C15  C16  109.83  3.000
 WW3  C17  C15  C16  114.03  3.000
 WW3  H12  C17  H11  105.19  3.000
 WW3  H12  C17  C18  110.32  3.000
 WW3  H11  C17  C18  107.15  3.000
 WW3  H12  C17  C15  108.75  3.000
 WW3  H11  C17  C15  108.73  3.000
 WW3  C18  C17  C15  116.14  3.000
 WW3  H14  C18  H13  105.62  3.000
 WW3  H14  C18  C19  108.99  3.000
 WW3  H13  C18  C19  108.41  3.000
 WW3  H14  C18  C17  107.24  3.000
 WW3  H13  C18  C17  108.40  3.000
 WW3  C19  C18  C17  117.56  3.000
 WW3  H16  C19  H15  105.53  3.000
 WW3  H16  C19  C14  107.71  3.000
 WW3  H15  C19  C14  107.98  3.000
 WW3  H16  C19  C18  109.08  3.000
 WW3  H15  C19  C18  110.34  3.000
 WW3  C14  C19  C18  115.69  3.000
 WW3  H18  C14  H17  107.34  3.000
 WW3  H18  C14  C19  110.35  3.000
 WW3  H17  C14  C19  111.54  3.000
 WW3  H18  C14  N13  108.19  3.000
 WW3  H17  C14  N13  107.39  3.000
 WW3  C19  C14  N13  111.85  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
 WW3  CONST_01  C6   C1   C2  C3    0.00   0.0  0
 WW3  CONST_02  C6   C5   C4  C3    0.00   0.0  0
 WW3  CONST_03  C5   C6   C1  C2    0.00   0.0  0
 WW3  CONST_04  C5   C4   C3  C2    0.00   0.0  0
 WW3  CONST_05  C1   C6   C5  C4    0.00   0.0  0
 WW3  CONST_06  C1   C2   C3  C4    0.00   0.0  0
 WW3  CONST_07  C1   C2   C3  S7  180.00   0.0  0
 WW3  CONST_08  C5   C4   C3  S7  180.00   0.0  0
 WW3  CONST_09  N11  C6   C1  C2  180.00   0.0  0
 WW3  CONST_10  N11  C6   C5  C4  180.00   0.0  0
 WW3  CONST_11  H6   C1   C2  C3  180.00   0.0  0
 WW3  CONST_12  H5   C5   C4  C3  180.00   0.0  0
 WW3  CONST_13  H4   C4   C3  C2  180.00   0.0  0
 WW3  CONST_14  H3   C2   C3  C4  180.00   0.0  0
 WW3  CONST_15  N12  N11  C6  C5    0.00   0.0  0
 WW3  CONST_16  N12  N11  C6  C1  180.00   0.0  0
 WW3  Var_01    C2   C3   S7  O9  -24.40  30.0  2
 WW3  Var_02    H1   N10  S7  C3  -63.89  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
 WW3  plan-1  S7   0.020
 WW3  plan-1  C3   0.020
 WW3  plan-1  C2   0.020
 WW3  plan-1  C4   0.020
 WW3  plan-1  C5   0.020
 WW3  plan-1  C6   0.020
 WW3  plan-1  C1   0.020
 WW3  plan-1  N11  0.020
 WW3  plan-1  N12  0.020
 WW3  plan-1  N13  0.020
 WW3  plan-1  H3   0.020
 WW3  plan-1  H4   0.020
 WW3  plan-1  H5   0.020
 WW3  plan-1  H6   0.020

