# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 11:35:24 2020
#   Inital geometry file: a 19 line input string
#   Ligand name: hydrazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NN
#
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
 HZN  HZN  'hydrazine                '  ligand  6  2  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HZN
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
 HZN  N2  N  NH2   0  -0.687   0.6586  -0.1377   0.0293
 HZN  N1  N  NH2   0  -0.687  -0.7408   0.0803   0.0147
 HZN  H1  H  HNH2  0   0.339   0.9974  -0.4263  -0.8815
 HZN  H2  H  HNH2  0   0.348   1.1033   0.7472   0.2303
 HZN  H3  H  HNH2  0   0.339  -1.0545   0.4062  -0.8925
 HZN  H4  H  HNH2  0   0.348  -1.1904  -0.8118   0.1671

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
 HZN  N1  N2  single  1.416  0.020  1.416
 HZN  N2  H1  single  0.890  0.020  1.040
 HZN  N2  H2  single  0.890  0.020  1.040
 HZN  N1  H3  single  0.890  0.020  1.040
 HZN  N1  H4  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
 HZN  H2  N2  H1  106.32  3.000
 HZN  H2  N2  N1  107.58  3.000
 HZN  H1  N2  N1  111.39  3.000
 HZN  H4  N1  H3  106.33  3.000
 HZN  H4  N1  N2  107.59  3.000
 HZN  H3  N1  N2  111.38  3.000

