# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 09:59:23 2020
#   Inital geometry file: a 25 line input string
#   Ligand name: (Z)-methyldiazene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN=N
#
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
 HDN  HDN  '(Z)-methyldiazene        '  ligand  7  3  .  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_HDN
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
 HDN  N1   N  N     0  -0.381  -0.1176   0.3406  -1.0115
 HDN  N2   N  N     0  -0.170   0.2743  -0.4111  -0.1223
 HDN  C1   C  CH3   0  -0.537  -0.2007  -0.0518   1.1964
 HDN  HN1  H  H     0   0.358   0.2759  -0.0027  -1.8942
 HDN  H11  H  HCH3  0   0.253   0.6662   0.1129   1.8373
 HDN  H12  H  HCH3  0   0.224  -0.8405   0.8329   1.1990
 HDN  H13  H  HCH3  0   0.253  -0.7407  -0.9048   1.6091

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
 HDN  N1  N2   double  1.228  0.020  1.228
 HDN  N1  HN1  single  0.890  0.020  1.040
 HDN  N2  C1   single  1.447  0.020  1.447
 HDN  C1  H11  single  0.970  0.020  1.090
 HDN  C1  H12  single  0.970  0.020  1.090
 HDN  C1  H13  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
 HDN  HN1  N1  N2   107.20  3.000
 HDN  C1   N2  N1   113.76  3.000
 HDN  H13  C1  H12  110.04  3.000
 HDN  H13  C1  H11  106.82  3.000
 HDN  H12  C1  H11  110.00  3.000
 HDN  H13  C1  N2   108.25  3.000
 HDN  H12  C1  N2   113.31  3.000
 HDN  H11  C1  N2   108.19  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
 HDN  Var_01  H11  C1  N2  N1  -122.00  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
 HDN  plan-1  N1   0.020
 HDN  plan-1  N2   0.020
 HDN  plan-1  C1   0.020
 HDN  plan-1  HN1  0.020

