# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:51:39 2022
#   Inital geometry file: a 43 line input string
#   Ligand name: (3S)-3-amino-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(O)=O)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
 ASA  ASA  '(3S)-3-amino-4-oxobutanoic acid'  L-peptide  14  8  .  2019-03-22  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ASA
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
 ASA  N    N  NH2    0  -0.814   -9.7357  34.8627  38.9299
 ASA  CA   C  CH1    0  -0.184   -9.3525  35.5688  37.7191
 ASA  C    C  C1     0   0.189  -10.5994  35.8397  36.9211
 ASA  O    O  O      0  -0.378  -10.8146  36.8345  36.2739
 ASA  CB   C  CH2    0  -0.600   -8.4615  34.6827  36.8435
 ASA  CG   C  C      0   0.429   -7.0780  34.3169  37.4387
 ASA  OD1  O  O      0  -0.594   -6.7948  34.7556  38.5718
 ASA  OD2  O  OC    -1  -0.603   -6.3636  33.6065  36.7091
 ASA  H    H  HNH2   0   0.351   -8.8806  34.5814  39.3930
 ASA  H2   H  HNH2   0   0.343  -10.2026  35.4991  39.5644
 ASA  HA   H  HCH1   0   0.217   -8.8389  36.5234  37.8941
 ASA  HXT  H  H      0   0.171  -11.3270  35.0046  36.9506
 ASA  HB2  H  HCH2   0   0.232   -8.9940  33.7539  36.6096
 ASA  HB3  H  HCH2   0   0.241   -8.2893  35.1788  35.8835

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
 ASA  N   CA   single  1.458  0.019  1.458
 ASA  N   H    single  0.860  0.020  0.860
 ASA  N   H2   single  0.890  0.020  1.040
 ASA  CA  C    single  1.525  0.021  1.525
 ASA  CA  CB   single  1.530  0.020  1.530
 ASA  CA  HA   single  0.970  0.020  0.970
 ASA  C   O    double  1.231  0.020  1.231
 ASA  C   HXT  single  0.930  0.020  1.080
 ASA  CB  CG   single  1.550  0.020  1.550
 ASA  CB  HB2  single  0.970  0.020  1.090
 ASA  CB  HB3  single  0.970  0.020  1.090
 ASA  CG  OD1  deloc   1.248  0.020  1.248
 ASA  CG  OD2  deloc   1.244  0.020  1.244

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
 ASA  H2   N   H    106.11  3.000
 ASA  H2   N   CA   109.77  3.000
 ASA  H    N   CA   114.00  3.000
 ASA  HA   CA  CB   109.00  3.000
 ASA  HA   CA  C    109.00  3.000
 ASA  CB   CA  C    110.10  1.900
 ASA  HA   CA  N    110.00  3.000
 ASA  CB   CA  N    110.50  1.700
 ASA  C    CA  N    111.00  2.800
 ASA  HXT  C   O    121.25  3.000
 ASA  HXT  C   CA   113.22  3.000
 ASA  O    C   CA   120.80  1.700
 ASA  HB3  CB  HB2  105.87  3.000
 ASA  HB3  CB  CG   107.66  3.000
 ASA  HB2  CB  CG   108.41  3.000
 ASA  HB3  CB  CA   109.31  3.000
 ASA  HB2  CB  CA   109.25  3.000
 ASA  CG   CB  CA   115.87  3.000
 ASA  OD2  CG  OD1  127.09  3.000
 ASA  OD2  CG  CB   114.98  3.000
 ASA  OD1  CG  CB   117.93  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
 ASA  Var_01  OD1  CG  CB  CA  0.38  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
 ASA  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
 ASA  plan-1  CB   0.020
 ASA  plan-1  CG   0.020
 ASA  plan-1  OD1  0.020
 ASA  plan-1  OD2  0.020
 ASA  plan-2  CA   0.020
 ASA  plan-2  C    0.020
 ASA  plan-2  O    0.020
 ASA  plan-2  HXT  0.020

