# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 08:02:24 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  15  7  .  2022-03-15  2022-07-24
;
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  -0.667   0.1892  -0.3931  -0.9053
 B3A  CB   C  CH1    0  -0.082   1.6224  -0.6232  -1.3798
 B3A  N    N  NH2    0  -0.791   2.4681   0.5635  -1.2396
 B3A  CA   C  CH2    0  -0.562   1.6642  -1.0965  -2.8264
 B3A  C    C  C      0   0.406   1.0159  -2.4647  -3.0987
 B3A  O    O  O      0  -0.614   1.0602  -3.3121  -2.1833
 B3A  OXT  O  OC    -1  -0.626   0.5274  -2.6351  -4.2353
 B3A  HG1  H  HCH3   0   0.205  -0.3006   0.3684  -1.5187
 B3A  HG2  H  HCH3   0   0.217   0.1710  -0.0476   0.1308
 B3A  HG3  H  HCH3   0   0.220  -0.4064  -1.3047  -0.9596
 B3A  HB   H  HCH1   0   0.204   2.0668  -1.4059  -0.7593
 B3A  H    H  HNH2   0   0.336   2.4238   0.8893  -0.2807
 B3A  H2   H  HNH2   0   0.327   2.0703   1.3169  -1.7911
 B3A  HA1  H  HCH2   0   0.228   2.7146  -1.1612  -3.1361
 B3A  HA2  H  HCH2   0   0.198   1.2087  -0.3380  -3.4733

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  1.464  0.020  1.464
 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  deloc   1.249  0.020  1.249
 B3A  C   O    deloc   1.231  0.020  1.231

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  107.61  3.000
 B3A  HG3  CG  HG1  108.03  3.000
 B3A  HG2  CG  HG1  107.72  3.000
 B3A  HG3  CG  CB   111.79  3.000
 B3A  HG2  CG  CB   110.98  3.000
 B3A  HG1  CG  CB   110.54  3.000
 B3A  HB   CB  CA   107.79  3.000
 B3A  HB   CB  N    106.93  3.000
 B3A  CA   CB  N    110.40  1.500
 B3A  HB   CB  CG   108.24  3.000
 B3A  CA   CB  CG   111.58  3.000
 B3A  N    CB  CG   112.97  3.000
 B3A  H2   N   H    104.97  3.000
 B3A  H2   N   CB   108.86  3.000
 B3A  H    N   CB   109.02  3.000
 B3A  HA2  CA  HA1  105.79  3.000
 B3A  HA2  CA  C    109.63  3.000
 B3A  HA1  CA  C    107.52  3.000
 B3A  HA2  CA  CB   109.53  3.000
 B3A  HA1  CA  CB   108.22  3.000
 B3A  C    CA  CB   110.50  1.500
 B3A  OXT  C   O    126.07  3.000
 B3A  O    C   CA   120.80  1.700
 B3A  OXT  C   CA   116.57  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  Var_01  OXT  C  CA  CB  150.65  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

