# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 06:07:17 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: (2S)-2-aminobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](N)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
 AB7  AB7  '(2S)-2-aminobutanoic acid'  L-peptide  15  7  .  2022-07-24  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_AB7
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
 AB7  N     N  NH2    0  -0.799   1.7920  -0.6368  -1.1635
 AB7  CA    C  CH1    0  -0.213   2.1633  -1.2123  -2.4503
 AB7  C     C  C      0   0.384   1.6431  -0.4464  -3.6905
 AB7  O     O  O      0  -0.611   0.7382   0.3949  -3.5145
 AB7  CB    C  CH2    0  -0.410   1.7127  -2.6763  -2.5264
 AB7  CG    C  CH3    0  -0.675   0.2040  -2.8671  -2.4303
 AB7  OXT   O  OC    -1  -0.623   2.1602  -0.7592  -4.7835
 AB7  HN1   H  HNH2   0   0.326   0.8398  -0.2982  -1.2422
 AB7  HN2   H  HNH2   0   0.334   2.3386   0.2029  -1.0154
 AB7  HA    H  HCH1   0   0.215   3.2575  -1.2157  -2.5033
 AB7  HBC1  H  HCH2   0   0.208   2.1950  -3.2301  -1.7156
 AB7  HBC2  H  HCH2   0   0.210   2.0779  -3.1085  -3.4604
 AB7  HGC1  H  HCH3   0   0.213  -0.1888  -2.4854  -1.4864
 AB7  HGC2  H  HCH3   0   0.223  -0.0586  -3.9246  -2.4840
 AB7  HGC3  H  HCH3   0   0.218  -0.3240  -2.3600  -3.2394

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
 AB7  N   CA    single  1.458  0.019  1.458
 AB7  N   HN1   single  0.890  0.020  1.040
 AB7  N   HN2   single  0.890  0.020  1.040
 AB7  CA  C     single  1.525  0.021  1.525
 AB7  CA  CB    single  1.521  0.033  1.521
 AB7  CA  HA    single  0.970  0.020  0.970
 AB7  C   O     deloc   1.231  0.020  1.231
 AB7  C   OXT   deloc   1.249  0.020  1.249
 AB7  CB  CG    single  1.524  0.020  1.524
 AB7  CB  HBC1  single  0.970  0.020  1.090
 AB7  CB  HBC2  single  0.970  0.020  1.090
 AB7  CG  HGC1  single  0.970  0.020  1.090
 AB7  CG  HGC2  single  0.970  0.020  1.090
 AB7  CG  HGC3  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
 AB7  HN2   N   HN1   103.96  3.000
 AB7  HN2   N   CA    108.60  3.000
 AB7  HN1   N   CA    107.62  3.000
 AB7  HA    CA  CB    109.00  3.000
 AB7  HA    CA  C     110.00  3.000
 AB7  CB    CA  C     110.50  1.500
 AB7  HA    CA  N     110.00  3.000
 AB7  CB    CA  N     110.40  1.500
 AB7  C     CA  N     111.00  2.800
 AB7  OXT   C   O     126.33  3.000
 AB7  OXT   C   CA    115.99  3.000
 AB7  O     C   CA    120.80  1.700
 AB7  HBC2  CB  HBC1  106.63  3.000
 AB7  HBC2  CB  CG    109.60  3.000
 AB7  HBC1  CB  CG    109.05  3.000
 AB7  HBC2  CB  CA    108.78  3.000
 AB7  HBC1  CB  CA    108.48  3.000
 AB7  CG    CB  CA    114.03  3.000
 AB7  HGC3  CG  HGC2  107.31  3.000
 AB7  HGC3  CG  HGC1  107.74  3.000
 AB7  HGC2  CG  HGC1  107.16  3.000
 AB7  HGC3  CG  CB    111.97  3.000
 AB7  HGC2  CG  CB    110.89  3.000
 AB7  HGC1  CG  CB    111.54  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
 AB7  Var_01  HGC1  CG  CB  CA  -60.32  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
 AB7  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
 AB7  plan-1  CA   0.020
 AB7  plan-1  C    0.020
 AB7  plan-1  O    0.020
 AB7  plan-1  OXT  0.020

