# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 13:27:25 2022
#   Inital geometry file: a 28 line input string
#   Ligand name: aminoacetaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC=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
 GLZ  GLZ  'aminoacetaldehyde        '  L-peptide  9  4  .  2019-03-22  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GLZ
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
 GLZ  N    N  NH2   0  -0.802  49.8385  44.8504  4.1722
 GLZ  CA   C  CH2   0  -0.396  48.6014  44.3306  3.6290
 GLZ  C    C  C1    0   0.175  48.6957  42.8406  3.4398
 GLZ  O    O  O     0  -0.375  48.0480  42.2043  2.6481
 GLZ  H    H  HNH2  0   0.360  49.6857  45.7681  4.5658
 GLZ  H2   H  HNH2  0   0.352  50.5220  44.9675  3.4361
 GLZ  HA1  H  HCH2  0   0.269  47.8064  44.4831  4.3684
 GLZ  HA2  H  HCH2  0   0.237  48.2495  44.7965  2.7006
 GLZ  HXT  H  H     0   0.180  49.4149  42.3530  4.1251

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
 GLZ  N   CA   single  1.451  0.016  1.451
 GLZ  N   H    single  0.860  0.020  0.860
 GLZ  N   H2   single  0.890  0.020  1.040
 GLZ  CA  C    single  1.516  0.018  1.516
 GLZ  CA  HA1  single  0.970  0.020  1.090
 GLZ  CA  HA2  single  0.970  0.020  1.090
 GLZ  C   O    double  1.231  0.020  1.231
 GLZ  C   HXT  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
 GLZ  H2   N   H    106.29  3.000
 GLZ  H2   N   CA   110.24  3.000
 GLZ  H    N   CA   114.00  3.000
 GLZ  HA2  CA  HA1  106.20  3.000
 GLZ  HA2  CA  C    109.53  3.000
 GLZ  HA1  CA  C    105.54  3.000
 GLZ  HA2  CA  N    116.06  3.000
 GLZ  HA1  CA  N    108.46  3.000
 GLZ  C    CA  N    113.30  2.900
 GLZ  HXT  C   O    121.58  3.000
 GLZ  HXT  C   CA   113.52  3.000
 GLZ  O    C   CA   120.80  2.100

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
 GLZ  Var_01  O  C  CA  N  -154.89  30.0  3
 GLZ  Var_02  H  N  CA  C  -162.22  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
 GLZ  plan-1  CA   0.020
 GLZ  plan-1  C    0.020
 GLZ  plan-1  O    0.020
 GLZ  plan-1  HXT  0.020

