# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 09:19:37 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: (2S)-2-amino-3-carboxypropanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(O)=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
 ASI  ASI  (2S)-2-amino-3-carboxypropanoate  L-peptide  14  9  .  2022-03-11  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ASI
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
 ASI  N    N  NH2    0  -0.787   0.3839   1.6423  -0.3468
 ASI  CA   C  CH1    0  -0.206   0.5364   0.3279   0.2623
 ASI  C1   C  C      0   0.380   1.9324  -0.3190   0.1049
 ASI  O1   O  O      0  -0.613   2.7131   0.1727  -0.7356
 ASI  O2   O  OC    -1  -0.631   2.1614  -1.3116   0.8302
 ASI  C2   C  CH2    0  -0.553  -0.5296  -0.6085  -0.3019
 ASI  C    C  C      0   0.406  -1.9643  -0.1606   0.0119
 ASI  O    O  O      0  -0.625  -2.2201   0.1031   1.2057
 ASI  OXT  O  OC    -1  -0.628  -2.7778  -0.1242  -0.9358
 ASI  H    H  HNH2   0   0.328   1.0649   2.2713   0.0627
 ASI  H2   H  HNH2   0   0.318   0.6693   1.5685  -1.3171
 ASI  HA   H  HCH1   0   0.202   0.3396   0.4346   1.3337
 ASI  H21  H  HCH2   0   0.190  -0.3896  -0.7054  -1.3844
 ASI  H22  H  HCH2   0   0.219  -0.3773  -1.6070   0.1200

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
 ASI  N   CA   single  1.458  0.019  1.458
 ASI  N   H    single  0.860  0.020  0.860
 ASI  N   H2   single  0.890  0.020  1.040
 ASI  CA  C1   single  1.547  0.020  1.547
 ASI  CA  C2   single  1.527  0.020  1.527
 ASI  CA  HA   single  0.970  0.020  0.970
 ASI  C1  O1   deloc   1.248  0.020  1.248
 ASI  C1  O2   deloc   1.251  0.020  1.251
 ASI  C2  C    single  1.535  0.020  1.535
 ASI  C2  H21  single  0.970  0.020  1.090
 ASI  C2  H22  single  0.970  0.020  1.090
 ASI  C   O    deloc   1.231  0.020  1.231
 ASI  C   OXT  deloc   1.249  0.020  1.249

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
 ASI  H2   N   H    104.05  3.000
 ASI  H2   N   CA   107.75  3.000
 ASI  H    N   CA   114.00  3.000
 ASI  HA   CA  C2   107.21  3.000
 ASI  HA   CA  C1   107.62  3.000
 ASI  C2   CA  C1   109.63  3.000
 ASI  HA   CA  N    110.00  3.000
 ASI  C2   CA  N    109.01  3.000
 ASI  C1   CA  N    115.43  3.000
 ASI  O2   C1  O1   126.07  3.000
 ASI  O2   C1  CA   115.99  3.000
 ASI  O1   C1  CA   117.93  3.000
 ASI  H22  C2  H21  106.40  3.000
 ASI  H22  C2  C    108.50  3.000
 ASI  H21  C2  C    110.31  3.000
 ASI  H22  C2  CA   108.65  3.000
 ASI  H21  C2  CA   109.27  3.000
 ASI  C    C2  CA   113.45  3.000
 ASI  OXT  C   O    125.84  3.000
 ASI  OXT  C   C2   117.50  3.000
 ASI  O    C   C2   116.63  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
 ASI  Var_01  O  C  C2  CA  -50.83  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
 ASI  chir_01  CA  N  C1  C2  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
 ASI  plan-1  CA   0.020
 ASI  plan-1  C1   0.020
 ASI  plan-1  O1   0.020
 ASI  plan-1  O2   0.020
 ASI  plan-2  C2   0.020
 ASI  plan-2  C    0.020
 ASI  plan-2  O    0.020
 ASI  plan-2  OXT  0.020

