# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 05:48:41 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 1-(2-amino-2-oxoethyl)hydrazinecarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NN(CC(N)=O)C(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
 ZSN  ZSN  '1-(2-amino-2-oxoethyl)hydrazinecarboxylic acid'  peptide  15  9  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZSN
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
 ZSN  N     N  NH2    0  -0.624  -1.0946   1.7562   0.2389
 ZSN  C     C  C      0   0.487  -1.2966  -0.6259  -0.0324
 ZSN  O     O  O      0  -0.627  -0.6899  -1.7098   0.1125
 ZSN  CB    C  CH2    0  -0.471   0.6711   0.3125   1.0429
 ZSN  CG    C  C      0   0.555   1.6309   0.0807  -0.1169
 ZSN  OD1   O  O      0  -0.547   1.3711   0.4422  -1.2560
 ZSN  NA    N  NT     0  -0.217  -0.6936   0.4779   0.6240
 ZSN  ND2   N  NH2    0  -0.795   2.7948  -0.4934   0.2222
 ZSN  OXT   O  OC    -1  -0.834  -2.3582  -0.4317  -0.6474
 ZSN  H2    H  HNH2   0   0.301  -1.0416   2.3675   1.0437
 ZSN  H     H  HNH2   0   0.366  -0.4574   2.1270  -0.4588
 ZSN  HB1C  H  HCH2   0   0.315   0.7640  -0.4966   1.7685
 ZSN  HB2C  H  HCH2   0   0.298   0.9910   1.2228   1.5600
 ZSN  HD21  H  HNH2   0   0.384   2.9666  -0.8308   1.1533
 ZSN  HD22  H  HNH2   0   0.408   3.5083  -0.6595  -0.4686

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
 ZSN  N    NA    single  1.394  0.020  1.394
 ZSN  C    O     deloc   1.231  0.020  1.231
 ZSN  C    NA    single  1.419  0.020  1.419
 ZSN  CB   CG    single  1.523  0.020  1.523
 ZSN  CB   NA    single  1.437  0.020  1.437
 ZSN  CG   OD1   double  1.223  0.020  1.223
 ZSN  CG   ND2   single  1.341  0.020  1.341
 ZSN  N    H     single  0.860  0.020  0.860
 ZSN  N    H2    single  0.890  0.020  1.040
 ZSN  C    OXT   deloc   1.242  0.020  1.242
 ZSN  CB   HB1C  single  0.970  0.020  1.090
 ZSN  CB   HB2C  single  0.970  0.020  1.090
 ZSN  ND2  HD21  single  0.860  0.020  1.020
 ZSN  ND2  HD22  single  0.860  0.020  1.020

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
 ZSN  H     N    H2    107.04  3.000
 ZSN  H2    N    NA    108.61  3.000
 ZSN  H     N    NA    110.14  3.000
 ZSN  OXT   C    NA    118.08  3.000
 ZSN  OXT   C    O     127.41  3.000
 ZSN  NA    C    O     114.48  3.000
 ZSN  HB2C  CB   HB1C  106.12  3.000
 ZSN  HB2C  CB   NA    108.63  3.000
 ZSN  HB1C  CB   NA    111.11  3.000
 ZSN  HB2C  CB   CG    107.59  3.000
 ZSN  HB1C  CB   CG    109.87  3.000
 ZSN  NA    CB   CG    113.20  3.000
 ZSN  ND2   CG   OD1   123.11  3.000
 ZSN  ND2   CG   CB    114.80  3.000
 ZSN  OD1   CG   CB    122.03  3.000
 ZSN  CB    NA   C     116.68  3.000
 ZSN  CB    NA   N     117.34  3.000
 ZSN  C     NA   N     117.60  3.000
 ZSN  HD22  ND2  HD21  117.32  3.000
 ZSN  HD22  ND2  CG    120.80  3.000
 ZSN  HD21  ND2  CG    121.74  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
 ZSN  CONST_01  HD21  ND2  CG  CB     0.00   0.0  0
 ZSN  CONST_02  HD22  ND2  CG  CB   180.00   0.0  0
 ZSN  Var_01    O     C    NA  N    163.77  30.0  2
 ZSN  Var_02    CG    CB   NA  N    -85.05  30.0  2
 ZSN  Var_03    NA    CB   CG  OD1   23.21  30.0  1
 ZSN  Var_04    H     N    NA  C    -95.07  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
 ZSN  plan-1  CB    0.020
 ZSN  plan-1  CG    0.020
 ZSN  plan-1  OD1   0.020
 ZSN  plan-1  ND2   0.020
 ZSN  plan-1  HD21  0.020
 ZSN  plan-1  HD22  0.020
 ZSN  plan-2  C     0.020
 ZSN  plan-2  O     0.020
 ZSN  plan-2  NA    0.020
 ZSN  plan-2  OXT   0.020

