# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:46:31 2022
#   Inital geometry file: a 34 line input string
#   Ligand name: (2~{S})-2-azanylpropanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)C=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
 5XU  5XU  '(2~{S})-2-azanylpropanal '  L-peptide  12  5  .  2019-03-22  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_5XU
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
 5XU  N    N  NH2   0  -0.791  -8.6240  16.3287  3.3334
 5XU  CA   C  CH1   0  -0.192  -8.0403  17.5806  3.7587
 5XU  C    C  C1    0   0.179  -8.7026  18.7531  3.0932
 5XU  O    O  O     0  -0.372  -9.6382  18.6900  2.3373
 5XU  CB   C  CH3   0  -0.668  -6.5465  17.6153  3.4378
 5XU  H    H  HNH2  0   0.351  -8.1858  15.5706  3.8406
 5XU  H2   H  HNH2  0   0.348  -9.6059  16.2971  3.5766
 5XU  HA   H  HCH1  0   0.238  -8.1444  17.7846  4.8397
 5XU  HB1  H  HCH3  0   0.247  -6.0282  16.8261  3.9825
 5XU  HB2  H  HCH3  0   0.235  -6.3766  17.4637  2.3717
 5XU  HB3  H  HCH3  0   0.236  -6.0997  18.5659  3.7287
 5XU  HXT  H  H     0   0.187  -8.2562  19.7266  3.3709

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
 5XU  O   C    double  1.231  0.020  1.231
 5XU  C   CA   single  1.525  0.021  1.525
 5XU  CB  CA   single  1.521  0.033  1.521
 5XU  N   CA   single  1.458  0.019  1.458
 5XU  N   H    single  0.860  0.020  0.860
 5XU  N   H2   single  0.890  0.020  1.040
 5XU  CA  HA   single  0.970  0.020  0.970
 5XU  CB  HB1  single  0.970  0.020  1.090
 5XU  CB  HB2  single  0.970  0.020  1.090
 5XU  CB  HB3  single  0.970  0.020  1.090
 5XU  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
 5XU  H2   N   H    106.04  3.000
 5XU  H2   N   CA   110.37  3.000
 5XU  H    N   CA   114.00  3.000
 5XU  HA   CA  CB   109.00  3.000
 5XU  HA   CA  C    109.00  3.000
 5XU  CB   CA  C    110.50  1.500
 5XU  HA   CA  N    110.00  3.000
 5XU  CB   CA  N    110.40  1.500
 5XU  C    CA  N    111.00  2.800
 5XU  HXT  C   O    121.13  3.000
 5XU  HXT  C   CA   113.44  3.000
 5XU  O    C   CA   120.80  1.700
 5XU  HB3  CB  HB2  108.57  3.000
 5XU  HB3  CB  HB1  107.65  3.000
 5XU  HB2  CB  HB1  108.30  3.000
 5XU  HB3  CB  CA   111.37  3.000
 5XU  HB2  CB  CA   110.76  3.000
 5XU  HB1  CB  CA   110.09  3.000

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 5XU  chir_01  CA  C  CB  N  positiv

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
 5XU  plan-1  CA   0.020
 5XU  plan-1  C    0.020
 5XU  plan-1  O    0.020
 5XU  plan-1  HXT  0.020

