# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 21:22:38 2020
#   Inital geometry file: a 28 line input string
#   Ligand name: diazanecarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(O)=O
#
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
 XZA  XZA  'diazanecarboxylic acid   '  peptide  8  5  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XZA
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
 XZA  C    C  C      0   0.496  -0.5885   0.0066  -0.0844
 XZA  O    O  O      0  -0.671  -1.5117  -0.8183   0.1017
 XZA  NA   N  NH1    0  -0.551   0.7031  -0.5649  -0.0890
 XZA  N    N  NH2    0  -0.659   1.8184   0.2573   0.0518
 XZA  OXT  O  OC    -1  -0.636  -0.6953   1.2275  -0.2949
 XZA  HNA  H  HNH1   0   0.339   0.7483  -1.4521   0.3936
 XZA  HN2  H  HNH2   0   0.337   2.1240   0.2885   1.0181
 XZA  HN1  H  HNH2   0   0.345   2.5810  -0.1353  -0.4829

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
 XZA  NA  N    single  1.393  0.020  1.393
 XZA  NA  C    single  1.412  0.020  1.412
 XZA  C   O    deloc   1.231  0.020  1.231
 XZA  C   OXT  deloc   1.244  0.020  1.244
 XZA  NA  HNA  single  0.890  0.020  1.040
 XZA  N   HN2  single  0.890  0.020  1.040
 XZA  N   HN1  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
 XZA  OXT  C   NA   118.37  3.000
 XZA  OXT  C   O    127.50  3.000
 XZA  NA   C   O    114.10  3.000
 XZA  HNA  NA  N    115.72  3.000
 XZA  HNA  NA  C    113.23  3.000
 XZA  N    NA  C    119.55  3.000
 XZA  HN1  N   HN2  106.78  3.000
 XZA  HN1  N   NA   108.75  3.000
 XZA  HN2  N   NA   110.85  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
 XZA  Var_01  N    NA  C   O  -163.93  30.0  2
 XZA  Var_02  HN2  N   NA  C    95.97  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
 XZA  plan-1  C    0.020
 XZA  plan-1  O    0.020
 XZA  plan-1  NA   0.020
 XZA  plan-1  OXT  0.020

