# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 20:25:57 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: (3S)-3-aminobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[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
 B3A  B3A  '(3S)-3-aminobutanoic acid'  L-peptide  16  7  .  2022-03-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B3A
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
 B3A  CG   C  CH3   0  -0.668   0.2068  -0.3346  -0.8641
 B3A  CB   C  CH1   0  -0.094   1.6152  -0.6232  -1.3803
 B3A  N    N  NH2   0  -0.786   2.5168   0.5195  -1.2773
 B3A  CA   C  CH2   0  -0.574   1.5977  -1.0761  -2.8370
 B3A  C    C  C     0   0.546   0.9485  -2.4128  -3.0621
 B3A  O    O  O     0  -0.447   0.8394  -3.2803  -2.2305
 B3A  OXT  O  OH1   0  -0.594   0.5340  -2.5613  -4.3165
 B3A  HG1  H  HCH3  0   0.217  -0.2590   0.4603  -1.4519
 B3A  HG2  H  HCH3  0   0.231   0.2405  -0.0063   0.1759
 B3A  HG3  H  HCH3  0   0.225  -0.4405  -1.2108  -0.9098
 B3A  HB   H  HCH1  0   0.230   2.0503  -1.4257  -0.7788
 B3A  H    H  HNH2  0   0.346   2.5691   0.8109  -0.3085
 B3A  H2   H  HNH2  0   0.336   2.1127   1.3094  -1.7699
 B3A  HA1  H  HCH2  0   0.292   2.6287  -1.1621  -3.1978
 B3A  HA2  H  HCH2  0   0.263   1.1188  -0.3204  -3.4664
 B3A  HXT  H  HOH1  0   0.477   0.1673  -3.4499  -4.4389

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
 B3A  CG   CB   single  1.527  0.020  1.527
 B3A  CG   HG1  single  0.970  0.020  1.090
 B3A  CG   HG2  single  0.970  0.020  1.090
 B3A  CG   HG3  single  0.970  0.020  1.090
 B3A  CB   N    single  1.459  0.020  1.459
 B3A  CB   CA   single  1.521  0.033  1.521
 B3A  CB   HB   single  0.970  0.020  1.090
 B3A  N    H    single  0.860  0.020  0.860
 B3A  N    H2   single  0.890  0.020  1.040
 B3A  CA   C    single  1.525  0.021  1.525
 B3A  CA   HA1  single  0.970  0.020  1.090
 B3A  CA   HA2  single  0.970  0.020  1.090
 B3A  C    OXT  single  1.329  0.020  1.329
 B3A  C    O    double  1.231  0.020  1.231
 B3A  OXT  HXT  single  0.850  0.020  0.980

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
 B3A  HG3  CG   HG2  107.46  3.000
 B3A  HG3  CG   HG1  108.00  3.000
 B3A  HG2  CG   HG1  107.87  3.000
 B3A  HG3  CG   CB   112.42  3.000
 B3A  HG2  CG   CB   110.52  3.000
 B3A  HG1  CG   CB   110.41  3.000
 B3A  HB   CB   CA   108.18  3.000
 B3A  HB   CB   N    106.87  3.000
 B3A  CA   CB   N    110.40  1.500
 B3A  HB   CB   CG   108.65  3.000
 B3A  CA   CB   CG   111.60  3.000
 B3A  N    CB   CG   113.45  3.000
 B3A  H2   N    H    105.13  3.000
 B3A  H2   N    CB   109.23  3.000
 B3A  H    N    CB   108.94  3.000
 B3A  HA2  CA   HA1  106.06  3.000
 B3A  HA2  CA   C    109.82  3.000
 B3A  HA1  CA   C    106.70  3.000
 B3A  HA2  CA   CB   110.45  3.000
 B3A  HA1  CA   CB   109.09  3.000
 B3A  C    CA   CB   110.50  1.500
 B3A  OXT  C    O    122.81  3.000
 B3A  O    C    CA   120.80  1.700
 B3A  OXT  C    CA   112.05  3.000
 B3A  HXT  OXT  C    109.85  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
 B3A  CONST_01  HXT  OXT  C   CA  180.00   0.0  0
 B3A  Var_01    OXT  C    CA  CB  158.00  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
 B3A  chir_01  CB  CG  N  CA  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
 B3A  plan-1  CA   0.020
 B3A  plan-1  C    0.020
 B3A  plan-1  O    0.020
 B3A  plan-1  OXT  0.020
 B3A  plan-1  HXT  0.020

