# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 15:57:24 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 4-[(E)-diazenylcarbonyl]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N=NC(=O)c1ccncc1
#
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
 ISZ  ISZ  4-[(E)-diazenylcarbonyl]pyridine  ligand  15  10  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ISZ
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
 ISZ  C2   C  CR16  0  -0.335   0.2590  -0.2793   1.0259
 ISZ  C4   C  CR16  0  -0.050  -0.5631  -1.2837   1.5166
 ISZ  N1   N  N     0  -0.389  -0.3165  -1.9457   2.6386
 ISZ  C5   C  CR16  0  -0.051   0.7762  -1.6270   3.3239
 ISZ  C3   C  CR16  0  -0.322   1.6647  -0.6422   2.9254
 ISZ  C1   C  CR6   0   0.035   1.4011   0.0479   1.7473
 ISZ  C6   C  C     0   0.485   2.3517   1.0870   1.2891
 ISZ  O1   O  O     0  -0.355   3.3087   1.4561   1.9160
 ISZ  N2   N  N     0  -0.212   1.9987   1.7251   0.0686
 ISZ  N3   N  N     0  -0.322   2.7721   1.5335  -0.8623
 ISZ  H2   H  HCR6  0   0.283  -0.0076   0.2255   0.1077
 ISZ  H4   H  HCR6  0   0.279  -1.4601  -1.5596   0.9747
 ISZ  H5   H  HCR6  0   0.278   0.9564  -2.1810   4.2376
 ISZ  H3   H  HCR6  0   0.286   2.5401  -0.4271   3.5223
 ISZ  HN1  H  H     0   0.388   2.4372   2.0851  -1.6590

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
 ISZ  C2   C4  aromatic  1.388  0.020  1.388
 ISZ  C2   C1  aromatic  1.390  0.020  1.390
 ISZ  C2   H2  single    0.930  0.020  1.080
 ISZ  C4   N1  aromatic  1.326  0.020  1.326
 ISZ  C4   H4  single    0.930  0.020  1.080
 ISZ  N1   C5  aromatic  1.329  0.020  1.329
 ISZ  C5   C3  aromatic  1.385  0.020  1.385
 ISZ  C5   H5  single    0.930  0.020  1.080
 ISZ  C3   C1  aromatic  1.391  0.020  1.391
 ISZ  C3   H3  single    0.930  0.020  1.080
 ISZ  C1   C6  single    1.481  0.020  1.481
 ISZ  C6   O1  double    1.202  0.020  1.202
 ISZ  C6   N2  single    1.422  0.020  1.422
 ISZ  N2   N3  double    1.225  0.020  1.225
 ISZ  HN1  N3  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
 ISZ  H2   C2  C1  122.24  3.000
 ISZ  H2   C2  C4  119.48  3.000
 ISZ  C1   C2  C4  118.28  3.000
 ISZ  H4   C4  N1  116.74  3.000
 ISZ  H4   C4  C2  119.86  3.000
 ISZ  N1   C4  C2  123.40  3.000
 ISZ  C5   N1  C4  118.01  3.000
 ISZ  H5   C5  C3  119.96  3.000
 ISZ  H5   C5  N1  116.68  3.000
 ISZ  C3   C5  N1  123.36  3.000
 ISZ  H3   C3  C1  121.50  3.000
 ISZ  H3   C3  C5  120.14  3.000
 ISZ  C1   C3  C5  118.36  3.000
 ISZ  C6   C1  C3  119.25  3.000
 ISZ  C6   C1  C2  122.14  3.000
 ISZ  C3   C1  C2  118.60  3.000
 ISZ  N2   C6  O1  120.50  3.000
 ISZ  N2   C6  C1  114.91  3.000
 ISZ  O1   C6  C1  124.41  3.000
 ISZ  N3   N2  C6  115.17  3.000
 ISZ  HN1  N3  N2  107.46  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
 ISZ  CONST_01  C5  N1  C4  C2    0.00   0.0  0
 ISZ  CONST_02  C5  C3  C1  C2    0.00   0.0  0
 ISZ  CONST_03  C3  C1  C2  C4    0.00   0.0  0
 ISZ  CONST_04  C3  C5  N1  C4    0.00   0.0  0
 ISZ  CONST_05  C1  C2  C4  N1    0.00   0.0  0
 ISZ  CONST_06  C1  C3  C5  N1    0.00   0.0  0
 ISZ  CONST_07  C6  C1  C2  C4  180.00   0.0  0
 ISZ  CONST_08  C6  C1  C3  C5  180.00   0.0  0
 ISZ  CONST_09  H3  C3  C1  C2  180.00   0.0  0
 ISZ  CONST_10  H5  C5  N1  C4  180.00   0.0  0
 ISZ  CONST_11  H2  C2  C4  N1  180.00   0.0  0
 ISZ  CONST_12  H4  C4  N1  C5  180.00   0.0  0
 ISZ  Var_01    O1  C6  C1  C2  175.54  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
 ISZ  plan-1  C2   0.020
 ISZ  plan-1  C4   0.020
 ISZ  plan-1  N1   0.020
 ISZ  plan-1  C5   0.020
 ISZ  plan-1  C3   0.020
 ISZ  plan-1  C1   0.020
 ISZ  plan-1  C6   0.020
 ISZ  plan-1  H2   0.020
 ISZ  plan-1  H4   0.020
 ISZ  plan-1  H5   0.020
 ISZ  plan-1  H3   0.020
 ISZ  plan-2  C1   0.020
 ISZ  plan-2  C6   0.020
 ISZ  plan-2  O1   0.020
 ISZ  plan-2  N2   0.020
 ISZ  plan-2  N3   0.020
 ISZ  plan-2  HN1  0.020

