# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 15:24:00 2022
#   Inital geometry file: a 42 line input string
#   Ligand name: (2S)-2-aminobut-3-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](C=C)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
 LVG  LVG  '(2S)-2-aminobut-3-enoic acid'  L-peptide  13  7  .  2012-08-28  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LVG
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
 LVG  N     N  NH2    0  -0.795  100.3837  285.7841  224.8190
 LVG  CA    C  CH1    0  -0.249   99.2456  285.9366  223.9381
 LVG  C     C  C      0   0.405   99.4931  287.0519  222.8729
 LVG  O     O  O      0  -0.604   98.7794  286.9890  221.8554
 LVG  CB    C  C1     0  -0.174   97.9306  286.2549  224.6012
 LVG  OXT   O  OC    -1  -0.591  100.3418  287.9152  223.1584
 LVG  CG1   C  C2     0  -0.549   97.7556  286.5728  225.8800
 LVG  H     H  HNH2   0   0.332  100.1271  285.2378  225.6323
 LVG  H2    H  HNH2   0   0.329  100.6625  286.6975  225.1539
 LVG  HA    H  HCH1   0   0.220   99.1046  284.9998  223.3855
 LVG  HB    H  H      0   0.229   97.0662  286.2296  223.9441
 LVG  HG11  H  H      0   0.217   98.5763  286.6142  226.5864
 LVG  HG12  H  H      0   0.229   96.7738  286.8045  226.2714

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
 LVG  N    CA    single  1.451  0.016  1.451
 LVG  N    H     single  0.860  0.020  0.860
 LVG  N    H2    single  0.890  0.020  1.040
 LVG  CA   C     single  1.516  0.018  1.516
 LVG  CA   CB    single  1.507  0.020  1.507
 LVG  CA   HA    single  0.970  0.020  1.090
 LVG  C    O     deloc   1.231  0.020  1.231
 LVG  C    OXT   deloc   1.244  0.020  1.244
 LVG  CB   CG1   double  1.329  0.020  1.329
 LVG  CB   HB    single  0.930  0.020  1.080
 LVG  CG1  HG11  single  0.930  0.020  1.080
 LVG  CG1  HG12  single  0.930  0.020  1.080

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
 LVG  H2    N    H     106.91  3.000
 LVG  H2    N    CA    108.84  3.000
 LVG  H     N    CA    114.00  3.000
 LVG  HA    CA   CB    106.86  3.000
 LVG  HA    CA   C     106.66  3.000
 LVG  CB    CA   C     106.71  3.000
 LVG  HA    CA   N     108.53  3.000
 LVG  CB    CA   N     116.15  3.000
 LVG  C     CA   N     113.30  2.900
 LVG  OXT   C    O     127.88  3.000
 LVG  OXT   C    CA    116.56  3.000
 LVG  O     C    CA    120.80  2.100
 LVG  HB    CB   CG1   118.87  3.000
 LVG  HB    CB   CA    115.05  3.000
 LVG  CG1   CB   CA    126.07  3.000
 LVG  HG12  CG1  HG11  116.31  3.000
 LVG  HG12  CG1  CB    121.24  3.000
 LVG  HG11  CG1  CB    122.44  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
 LVG  Var_01  HG11  CG1  CB  CA  -1.17  0.0  2

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
 LVG  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
 LVG  plan-1  CA    0.020
 LVG  plan-1  C     0.020
 LVG  plan-1  O     0.020
 LVG  plan-1  OXT   0.020
 LVG  plan-2  CA    0.020
 LVG  plan-2  CB    0.020
 LVG  plan-2  CG1   0.020
 LVG  plan-2  HB    0.020
 LVG  plan-2  HG11  0.020
 LVG  plan-2  HG12  0.020

