# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:45:24 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: (3S)-3-methyl-L-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]([C]O)[C@H](N)[C](O)(=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
 2AS  2AS  '(3S)-3-methyl-L-aspartic acid'  L-peptide  17  10  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2AS
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
 2AS  C    C  C      0   0.410  36.6360  12.3771  31.4347
 2AS  O    O  O      0  -0.591  37.7734  12.3689  30.9274
 2AS  CA   C  CH1    0  -0.198  35.6861  11.1943  31.1091
 2AS  N    N  NH2    0  -0.820  34.3037  11.6732  31.1564
 2AS  CB   C  CH1    0  -0.306  35.9913  10.5161  29.7709
 2AS  CG   C  C      0   0.415  37.3512   9.7895  29.7319
 2AS  OD1  O  OC    -1  -0.627  37.6348   9.0656  30.7123
 2AS  C4   C  CH3    0  -0.673  34.9152   9.4839  29.4161
 2AS  OD2  O  O      0  -0.630  38.0266   9.9056  28.6869
 2AS  OXT  O  OC    -1  -0.616  36.1917  13.2371  32.2278
 2AS  HA   H  HCH1   0   0.181  35.8749  10.4419  31.8940
 2AS  H    H  HNH2   0   0.325  33.6825  10.9124  31.3986
 2AS  H2   H  HNH2   0   0.328  34.2499  12.3376  31.9180
 2AS  HB2  H  HCH1   0   0.171  35.9819  11.2820  28.9869
 2AS  H4   H  HCH3   0   0.215  35.1556   8.9746  28.4803
 2AS  H4A  H  HCH3   0   0.202  34.8262   8.7196  30.1924
 2AS  H4B  H  HCH3   0   0.214  33.9350   9.9452  29.2889

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
 2AS  C   O    deloc   1.231  0.020  1.231
 2AS  C   CA   single  1.525  0.021  1.525
 2AS  C   OXT  deloc   1.251  0.020  1.251
 2AS  CA  N    single  1.458  0.019  1.458
 2AS  CA  CB   single  1.521  0.033  1.521
 2AS  CA  HA   single  0.970  0.020  0.970
 2AS  N   H    single  0.860  0.020  0.860
 2AS  N   H2   single  0.890  0.020  1.040
 2AS  CB  CG   single  1.542  0.020  1.542
 2AS  CB  C4   single  1.533  0.020  1.533
 2AS  CB  HB2  single  0.970  0.020  1.090
 2AS  CG  OD1  deloc   1.251  0.020  1.251
 2AS  CG  OD2  deloc   1.250  0.020  1.250
 2AS  C4  H4   single  0.970  0.020  1.090
 2AS  C4  H4A  single  0.970  0.020  1.090
 2AS  C4  H4B  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
 2AS  OXT  C   CA   120.80  1.700
 2AS  OXT  C   O    125.94  3.000
 2AS  CA   C   O    120.80  1.700
 2AS  HA   CA  CB   109.00  3.000
 2AS  HA   CA  N    110.00  3.000
 2AS  CB   CA  N    110.40  1.500
 2AS  HA   CA  C    110.00  3.000
 2AS  CB   CA  C    110.50  1.500
 2AS  N    CA  C    111.00  2.800
 2AS  H2   N   H    106.31  3.000
 2AS  H2   N   CA   106.82  3.000
 2AS  H    N   CA   114.00  3.000
 2AS  HB2  CB  C4   107.40  3.000
 2AS  HB2  CB  CG   108.58  3.000
 2AS  C4   CB  CG   107.21  3.000
 2AS  HB2  CB  CA   108.30  3.000
 2AS  C4   CB  CA   111.14  3.000
 2AS  CG   CB  CA   113.99  3.000
 2AS  OD2  CG  OD1  125.90  3.000
 2AS  OD2  CG  CB   117.00  3.000
 2AS  OD1  CG  CB   116.91  3.000
 2AS  H4B  C4  H4A  107.78  3.000
 2AS  H4B  C4  H4   107.16  3.000
 2AS  H4A  C4  H4   107.47  3.000
 2AS  H4B  C4  CB   111.91  3.000
 2AS  H4A  C4  CB   111.32  3.000
 2AS  H4   C4  CB   110.97  3.000

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
 2AS  chir_01  CA  C   N   CB  negativ
 2AS  chir_02  CB  CA  CG  C4  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
 2AS  plan-1  C    0.020
 2AS  plan-1  O    0.020
 2AS  plan-1  CA   0.020
 2AS  plan-1  OXT  0.020
 2AS  plan-2  CB   0.020
 2AS  plan-2  CG   0.020
 2AS  plan-2  OD1  0.020
 2AS  plan-2  OD2  0.020

