# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 09:31:02 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: (3S)-3-amino-4-oxopentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)[C@@H](N)CC(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
 ASK  ASK  '(3S)-3-amino-4-oxopentanoic acid'  L-peptide  17  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 PERFECT
;

data_comp_ASK
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
 ASK  N    N  NH2    0  -0.791   0.4357   1.7581  -0.0359
 ASK  CA   C  CH1    0  -0.204   0.5518   0.3456   0.2699
 ASK  CB   C  CH2    0  -0.601  -0.5052  -0.5436  -0.4019
 ASK  CG   C  C      0   0.425  -1.9586  -0.2318   0.0170
 ASK  OD1  O  O      0  -0.602  -2.1301   0.4415   1.0529
 ASK  OD2  O  OC    -1  -0.615  -2.8457  -0.7118  -0.7138
 ASK  C    C  C      0   0.399   1.9154  -0.1721  -0.1293
 ASK  O    O  O      0  -0.411   2.5730   0.3635  -0.9950
 ASK  CM   C  CH3    0  -0.775   2.4089  -1.3897   0.6042
 ASK  H    H  HNH2   0   0.333   0.5101   1.8943  -1.0371
 ASK  H2   H  HNH2   0   0.345  -0.4982   2.0505   0.2226
 ASK  HA   H  HCH1   0   0.241   0.4526   0.2196   1.3530
 ASK  HB2  H  HCH2   0   0.229  -0.4151  -0.4566  -1.4896
 ASK  HB3  H  HCH2   0   0.241  -0.3254  -1.6005  -0.1725
 ASK  HM1  H  HCH3   0   0.253   1.5935  -2.0245   0.9489
 ASK  HM2  H  HCH3   0   0.259   3.0973  -1.9739  -0.0039
 ASK  HM3  H  HCH3   0   0.273   2.9463  -1.0538   1.4955

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
 ASK  N   CA   single  1.458  0.019  1.458
 ASK  N   H    single  0.860  0.020  0.860
 ASK  N   H2   single  0.890  0.020  1.040
 ASK  CA  CB   single  1.530  0.020  1.530
 ASK  CA  C    single  1.525  0.021  1.525
 ASK  CA  HA   single  0.970  0.020  0.970
 ASK  CB  CG   single  1.544  0.020  1.544
 ASK  CB  HB2  single  0.970  0.020  1.090
 ASK  CB  HB3  single  0.970  0.020  1.090
 ASK  CG  OD1  deloc   1.247  0.020  1.247
 ASK  CG  OD2  deloc   1.246  0.020  1.246
 ASK  C   O    double  1.231  0.020  1.231
 ASK  C   CM   single  1.505  0.020  1.505
 ASK  CM  HM1  single  0.970  0.020  1.090
 ASK  CM  HM2  single  0.970  0.020  1.090
 ASK  CM  HM3  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
 ASK  H2   N   H    106.34  3.000
 ASK  H2   N   CA   107.54  3.000
 ASK  H    N   CA   114.00  3.000
 ASK  HA   CA  C    109.00  3.000
 ASK  HA   CA  CB   109.00  3.000
 ASK  C    CA  CB   110.10  1.900
 ASK  HA   CA  N    110.00  3.000
 ASK  C    CA  N    111.00  2.800
 ASK  CB   CA  N    110.50  1.700
 ASK  HB3  CB  HB2  105.72  3.000
 ASK  HB3  CB  CG   106.99  3.000
 ASK  HB2  CB  CG   109.32  3.000
 ASK  HB3  CB  CA   110.72  3.000
 ASK  HB2  CB  CA   109.38  3.000
 ASK  CG   CB  CA   114.34  3.000
 ASK  OD2  CG  OD1  126.68  3.000
 ASK  OD2  CG  CB   115.68  3.000
 ASK  OD1  CG  CB   117.62  3.000
 ASK  CM   C   O    121.86  3.000
 ASK  CM   C   CA   116.37  3.000
 ASK  O    C   CA   120.80  1.700
 ASK  HM3  CM  HM2  108.02  3.000
 ASK  HM3  CM  HM1  106.80  3.000
 ASK  HM2  CM  HM1  109.72  3.000
 ASK  HM3  CM  C    108.05  3.000
 ASK  HM2  CM  C    111.67  3.000
 ASK  HM1  CM  C    112.35  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
 ASK  Var_01  OD1  CG  CB  CA  -16.97  30.0  3
 ASK  Var_02  HM1  CM  C   CA   28.56  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
 ASK  chir_01  CA  N  CB  C  negativ

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
 ASK  plan-1  CA   0.020
 ASK  plan-1  C    0.020
 ASK  plan-1  O    0.020
 ASK  plan-1  CM   0.020
 ASK  plan-2  CB   0.020
 ASK  plan-2  CG   0.020
 ASK  plan-2  OD1  0.020
 ASK  plan-2  OD2  0.020

