# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:38:12 2022
#   Inital geometry file: a 42 line input string
#   Ligand name: (2S)-2-aminobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](N)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
 ABA  ABA  '(2S)-2-aminobutanoic acid'  L-peptide  15  7  .  2016-04-22  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ABA
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
 ABA  N    N  NH2    0  -0.813   8.8893  35.1509  18.7285
 ABA  CA   C  CH1    0  -0.201  10.1586  35.6745  19.2374
 ABA  C    C  C      0   0.417  10.7481  36.6110  18.1498
 ABA  O    O  O      0  -0.596  11.8986  36.3874  17.7291
 ABA  CB   C  CH2    0  -0.399  11.0782  34.5348  19.6452
 ABA  CG   C  CH3    0  -0.673  10.5386  33.6969  20.7997
 ABA  OXT  O  OC    -1  -0.619   9.9891  37.5356  17.7864
 ABA  H    H  HNH2   0   0.332   8.3600  34.7388  19.4870
 ABA  HN2  H  HNH2   0   0.330   8.3372  35.9365  18.4077
 ABA  HA   H  HCH1   0   0.176   9.9985  36.3060  20.1311
 ABA  HB3  H  HCH2   0   0.197  11.2581  33.8898  18.7804
 ABA  HB2  H  HCH2   0   0.203  12.0484  34.9485  19.9278
 ABA  HG1  H  HCH3   0   0.224  11.2571  32.9334  21.1013
 ABA  HG3  H  HCH3   0   0.211  10.3303  34.3145  21.6764
 ABA  HG2  H  HCH3   0   0.212   9.6152  33.1789  20.5350

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
 ABA  N   CA   single  1.458  0.019  1.458
 ABA  N   H    single  0.860  0.020  0.860
 ABA  N   HN2  single  0.890  0.020  1.040
 ABA  CA  C    single  1.525  0.021  1.525
 ABA  CA  CB   single  1.521  0.033  1.521
 ABA  CA  HA   single  0.970  0.020  0.970
 ABA  C   O    deloc   1.231  0.020  1.231
 ABA  C   OXT  deloc   1.250  0.020  1.250
 ABA  CB  CG   single  1.525  0.020  1.525
 ABA  CB  HB3  single  0.970  0.020  1.090
 ABA  CB  HB2  single  0.970  0.020  1.090
 ABA  CG  HG1  single  0.970  0.020  1.090
 ABA  CG  HG3  single  0.970  0.020  1.090
 ABA  CG  HG2  single  0.970  0.020  1.090

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
 ABA  HN2  N   H    105.55  3.000
 ABA  HN2  N   CA   107.78  3.000
 ABA  H    N   CA   114.00  3.000
 ABA  HA   CA  CB   109.00  3.000
 ABA  HA   CA  C    109.00  3.000
 ABA  CB   CA  C    110.50  1.500
 ABA  HA   CA  N    110.00  3.000
 ABA  CB   CA  N    110.40  1.500
 ABA  C    CA  N    111.00  2.800
 ABA  OXT  C   O    126.55  3.000
 ABA  OXT  C   CA   114.80  3.000
 ABA  O    C   CA   120.80  1.700
 ABA  HB2  CB  HB3  106.37  3.000
 ABA  HB2  CB  CG   109.07  3.000
 ABA  HB3  CB  CG   109.44  3.000
 ABA  HB2  CB  CA   108.84  3.000
 ABA  HB3  CB  CA   109.24  3.000
 ABA  CG   CB  CA   113.64  3.000
 ABA  HG2  CG  HG3  107.55  3.000
 ABA  HG2  CG  HG1  106.99  3.000
 ABA  HG3  CG  HG1  107.42  3.000
 ABA  HG2  CG  CB   112.12  3.000
 ABA  HG3  CG  CB   111.37  3.000
 ABA  HG1  CG  CB   111.15  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
 ABA  Var_01  HG1  CG  CB  CA  -176.31  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
 ABA  chir_01  CA  N  C  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
 ABA  plan-1  CA   0.020
 ABA  plan-1  C    0.020
 ABA  plan-1  O    0.020
 ABA  plan-1  OXT  0.020

