# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 23:08:37 2022
#   Inital geometry file: a 49 line input string
#   Ligand name: pyridine-4-carbohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(=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
 NIZ  NIZ  pyridine-4-carbohydrazide  ligand  17  10  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NIZ
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
 NIZ  C    C  C     0   0.523  -1.2328  -0.3732  -0.2835
 NIZ  C1   C  CR6   0   0.044   0.2335  -0.0929  -0.1272
 NIZ  N1   N  N     0  -0.398   2.9818   0.3169   0.1225
 NIZ  O1   O  O     0  -0.464  -1.6188  -1.3909  -0.8300
 NIZ  C2   C  CR16  0  -0.358   0.7705   1.1891  -0.1367
 NIZ  N2   N  NH1   0  -0.522  -2.0339   0.5731   0.2324
 NIZ  C3   C  CR16  0  -0.054   2.1447   1.3368  -0.0122
 NIZ  N3   N  NH2   0  -0.636  -3.4097   0.4607   0.1500
 NIZ  C4   C  CR16  0  -0.056   2.4644  -0.9066   0.1240
 NIZ  C5   C  CR16  0  -0.341   1.1094  -1.1649  -0.0077
 NIZ  H2   H  HCR6  0   0.280   0.1556   2.0706  -0.2616
 NIZ  H3   H  HCR6  0   0.272   2.5823   2.3286  -0.0252
 NIZ  HN3  H  HNH2  0   0.374  -3.7916   0.3818   1.0841
 NIZ  H4   H  HCR6  0   0.271   3.1626  -1.7282   0.2344
 NIZ  H5   H  HCR6  0   0.276   0.7499  -2.1847  -0.0075
 NIZ  H6   H  HNH1  0   0.412  -1.6363   1.3292   0.7709
 NIZ  H7   H  HNH2  0   0.376  -3.7800   1.3085  -0.2595

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
 NIZ  C   O1   double    1.218  0.020  1.218
 NIZ  C1  C    single    1.501  0.020  1.501
 NIZ  C1  C5   aromatic  1.389  0.020  1.389
 NIZ  N1  C4   aromatic  1.328  0.020  1.328
 NIZ  C2  C1   aromatic  1.390  0.020  1.390
 NIZ  C2  H2   single    0.930  0.020  1.080
 NIZ  N2  C    single    1.343  0.020  1.343
 NIZ  N2  N3   single    1.383  0.020  1.383
 NIZ  C3  N1   aromatic  1.326  0.020  1.326
 NIZ  C3  C2   aromatic  1.388  0.020  1.388
 NIZ  C3  H3   single    0.930  0.020  1.080
 NIZ  N3  HN3  single    0.890  0.020  1.040
 NIZ  C4  C5   aromatic  1.386  0.020  1.386
 NIZ  C4  H4   single    0.930  0.020  1.080
 NIZ  C5  H5   single    0.930  0.020  1.080
 NIZ  N2  H6   single    0.860  0.020  1.020
 NIZ  N3  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
 NIZ  N2   C   O1   124.90  3.000
 NIZ  N2   C   C1   114.28  3.000
 NIZ  O1   C   C1   120.82  3.000
 NIZ  C5   C1  C2   117.95  3.000
 NIZ  C2   C1  C    123.29  3.000
 NIZ  C5   C1  C    118.73  3.000
 NIZ  C4   N1  C3   117.55  3.000
 NIZ  H2   C2  C3   119.11  3.000
 NIZ  C3   C2  C1   118.69  3.000
 NIZ  H2   C2  C1   122.18  3.000
 NIZ  H6   N2  N3   118.98  3.000
 NIZ  H6   N2  C    119.83  3.000
 NIZ  N3   N2  C    120.89  3.000
 NIZ  H3   C3  C2   119.74  3.000
 NIZ  H3   C3  N1   116.74  3.000
 NIZ  C2   C3  N1   123.52  3.000
 NIZ  H7   N3  HN3  107.50  3.000
 NIZ  H7   N3  N2   108.67  3.000
 NIZ  HN3  N3  N2   109.06  3.000
 NIZ  H4   C4  C5   119.89  3.000
 NIZ  H4   C4  N1   116.58  3.000
 NIZ  C5   C4  N1   123.54  3.000
 NIZ  H5   C5  C4   120.06  3.000
 NIZ  H5   C5  C1   121.20  3.000
 NIZ  C4   C5  C1   118.73  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
 NIZ  CONST_01  N1   C4  C5  C1    0.00   0.0  0
 NIZ  CONST_02  N1   C3  C2  C1    0.00   0.0  0
 NIZ  CONST_03  C4   C5  C1  C2    0.00   0.0  0
 NIZ  CONST_04  C4   N1  C3  C2    0.00   0.0  0
 NIZ  CONST_05  C5   C4  N1  C3    0.00   0.0  0
 NIZ  CONST_06  C5   C1  C2  C3    0.00   0.0  0
 NIZ  CONST_07  C4   C5  C1  C   180.00   0.0  0
 NIZ  CONST_08  C3   C2  C1  C   180.00   0.0  0
 NIZ  CONST_09  H4   C4  C5  C1  180.00   0.0  0
 NIZ  CONST_10  H3   C3  C2  C1  180.00   0.0  0
 NIZ  CONST_11  H5   C5  C4  N1  180.00   0.0  0
 NIZ  CONST_12  H2   C2  C3  N1  180.00   0.0  0
 NIZ  CONST_13  N3   N2  C   C1  180.00   0.0  0
 NIZ  CONST_14  H6   N2  C   C1    0.00   0.0  0
 NIZ  CONST_15  N3   N2  C   O1    0.00   0.0  0
 NIZ  Var_01    C5   C1  C   O1  -29.94  30.0  2
 NIZ  Var_02    HN3  N3  N2  C   116.11  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
 NIZ  plan-1  C   0.020
 NIZ  plan-1  C1  0.020
 NIZ  plan-1  N1  0.020
 NIZ  plan-1  C2  0.020
 NIZ  plan-1  C3  0.020
 NIZ  plan-1  C4  0.020
 NIZ  plan-1  C5  0.020
 NIZ  plan-1  H2  0.020
 NIZ  plan-1  H3  0.020
 NIZ  plan-1  H4  0.020
 NIZ  plan-1  H5  0.020
 NIZ  plan-2  C   0.020
 NIZ  plan-2  C1  0.020
 NIZ  plan-2  O1  0.020
 NIZ  plan-2  N2  0.020
 NIZ  plan-2  N3  0.020
 NIZ  plan-2  H6  0.020

