# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 17:20:51 2022
#   Inital geometry file: a 21 line input string
#   Ligand name: diazomethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C=[N+]=[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
 0HQ  0HQ  'diazomethane             '  ligand  5  3  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0HQ
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
 0HQ  C1  C  C2   0  -0.540   1.2278   0.0511  -0.0155
 0HQ  N1  N  N    1   0.169  -0.0530   0.0082   0.0154
 0HQ  N2  N  N   -1  -0.199  -1.1821  -0.0289   0.0425
 0HQ  H1  H  H    0   0.285   1.6999   1.0191  -0.0260
 0HQ  H2  H  H    0   0.285   1.7636  -0.8830  -0.0326

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
 0HQ  C1  N1  double  1.282  0.020  1.282
 0HQ  N1  N2  double  1.130  0.020  1.130
 0HQ  C1  H1  single  0.930  0.020  1.080
 0HQ  C1  H2  single  0.930  0.020  1.080

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
 0HQ  H2  C1  H1  124.14  3.000
 0HQ  H2  C1  N1  117.93  3.000
 0HQ  H1  C1  N1  117.92  3.000
 0HQ  N2  N1  C1  180.00  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
 0HQ  Var_01  H1  C1  N1  N2  17.05  0.0  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
 0HQ  plan-1  C1  0.020
 0HQ  plan-1  N1  0.020
 0HQ  plan-1  N2  0.020
 0HQ  plan-1  H1  0.020
 0HQ  plan-1  H2  0.020

