# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:15:05 2022
#   Inital geometry file: a 43 line input string
#   Ligand name: (2R)-2-amino-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CC=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
 AS2  AS2  '(2R)-2-amino-4-oxobutanoic acid'  D-peptide  14  8  .  2016-04-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_AS2
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
 AS2  O    O  O      0  -0.595  -1.3271  6.5579  -65.4489
 AS2  C    C  C      0   0.397  -1.1906  5.4585  -66.0167
 AS2  OXT  O  OC    -1  -0.609  -0.5676  5.2255  -67.0720
 AS2  CA   C  CH1    0  -0.227  -1.8964  4.2387  -65.3631
 AS2  N    N  NH2    0  -0.789  -2.5037  4.4681  -64.0602
 AS2  CB   C  CH2    0  -0.543  -0.9408  3.0409  -65.2593
 AS2  CG   C  C1     0   0.186  -1.6532  1.8885  -64.6173
 AS2  OD2  O  O      0  -0.390  -2.2961  1.0672  -65.2269
 AS2  HA   H  HCH1   0   0.232  -2.7032  3.9399  -66.0443
 AS2  HN   H  HNH2   0   0.328  -1.7840  4.7848  -63.4195
 AS2  HNA  H  HNH2   0   0.339  -3.1389  5.2529  -64.1339
 AS2  HB   H  HCH2   0   0.254  -0.5932  2.7615  -66.2525
 AS2  HBA  H  HCH2   0   0.238  -0.0732  3.3116  -64.6498
 AS2  HG   H  H      0   0.179  -1.5727  1.8289  -63.5180

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
 AS2  O   C    deloc   1.231  0.020  1.231
 AS2  C   OXT  deloc   1.247  0.020  1.247
 AS2  C   CA   single  1.525  0.021  1.525
 AS2  CA  N    single  1.458  0.019  1.458
 AS2  CA  CB   single  1.521  0.033  1.521
 AS2  CA  HA   single  0.970  0.020  0.970
 AS2  N   HN   single  0.890  0.020  1.040
 AS2  N   HNA  single  0.890  0.020  1.040
 AS2  CB  CG   single  1.499  0.020  1.499
 AS2  CB  HB   single  0.970  0.020  1.090
 AS2  CB  HBA  single  0.970  0.020  1.090
 AS2  CG  OD2  double  1.208  0.020  1.208
 AS2  CG  HG   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
 AS2  CA   C   OXT  120.80  1.700
 AS2  CA   C   O    120.80  1.700
 AS2  OXT  C   O    127.27  3.000
 AS2  HA   CA  CB   109.00  3.000
 AS2  HA   CA  N    110.00  3.000
 AS2  CB   CA  N    110.40  1.500
 AS2  HA   CA  C    110.00  3.000
 AS2  CB   CA  C    110.50  1.500
 AS2  N    CA  C    111.00  2.800
 AS2  HNA  N   HN   104.43  3.000
 AS2  HNA  N   CA   108.59  3.000
 AS2  HN   N   CA   108.58  3.000
 AS2  HBA  CB  HB   108.56  3.000
 AS2  HBA  CB  CG   109.17  3.000
 AS2  HB   CB  CG   110.19  3.000
 AS2  HBA  CB  CA   109.76  3.000
 AS2  HB   CB  CA   109.70  3.000
 AS2  CG   CB  CA   109.44  3.000
 AS2  HG   CG  OD2  120.31  3.000
 AS2  HG   CG  CB   115.68  3.000
 AS2  OD2  CG  CB   124.01  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
 AS2  Var_01  OD2  CG  CB  CA  88.45  30.0  3

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
 AS2  chir_01  CA  C  N  CB  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
 AS2  plan-1  O    0.020
 AS2  plan-1  C    0.020
 AS2  plan-1  OXT  0.020
 AS2  plan-1  CA   0.020
 AS2  plan-2  CB   0.020
 AS2  plan-2  CG   0.020
 AS2  plan-2  OD2  0.020
 AS2  plan-2  HG   0.020

