# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  2 22:51:49 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  9  5  .  2022-03-29  2022-11-18
;
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   0.670  -0.5632  -0.0825  -0.0112
 XZA  O    O  O     0  -0.535  -1.5237  -0.8309  -0.0273
 XZA  NA   N  NH1   0  -0.516   0.7004  -0.5147   0.1495
 XZA  N    N  NH2   0  -0.639   1.7924   0.3334   0.1407
 XZA  OXT  O  OH1   0  -0.600  -0.6584   1.2393  -0.1431
 XZA  HNA  H  HNH1  0   0.399   0.8313  -1.5122   0.2356
 XZA  HN2  H  HNH2  0   0.370   2.2889   0.2452   1.0175
 XZA  HN1  H  HNH2  0   0.370   2.4237   0.0551  -0.5990
 XZA  HXT  H  HOH1  0   0.481  -1.5916   1.4629  -0.2537

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  1.383  0.020  1.383
 XZA  NA   C    single  1.345  0.020  1.345
 XZA  C    O    double  1.231  0.020  1.231
 XZA  C    OXT  single  1.332  0.020  1.332
 XZA  NA   HNA  single  0.860  0.020  1.020
 XZA  N    HN2  single  0.890  0.020  1.040
 XZA  N    HN1  single  0.890  0.020  1.040
 XZA  OXT  HXT  single  0.850  0.020  0.980

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   113.44  3.000
 XZA  OXT  C    O    123.53  3.000
 XZA  NA   C    O    123.03  3.000
 XZA  HNA  NA   N    120.27  3.000
 XZA  HNA  NA   C    116.70  3.000
 XZA  N    NA   C    122.96  3.000
 XZA  HN1  N    HN2  107.67  3.000
 XZA  HN1  N    NA   109.20  3.000
 XZA  HN2  N    NA   109.18  3.000
 XZA  HXT  OXT  C    108.06  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  CONST_01  HXT  OXT  C   O    0.00   0.0  0
 XZA  Var_01    N    NA   C   O  178.66  30.0  2
 XZA  Var_02    HN2  N    NA  C  121.49  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
 XZA  plan-1  HXT  0.020

