# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 13:01:23 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: (2R)-2,4-diaminobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC[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
 4FO  4FO  '(2R)-2,4-diaminobutanoic acid'  D-peptide  17  8  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_4FO
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
 4FO  N    N  NH2    0  -0.798  -0.2610   1.8368   0.4261
 4FO  CA   C  CH1    0  -0.207  -0.2814   0.3832   0.4873
 4FO  C    C  C      0   0.406  -1.6069  -0.1668  -0.0843
 4FO  O    O  O      0  -0.608  -2.2297   0.5579  -0.8852
 4FO  CB   C  CH2    0  -0.439   0.8798  -0.3193  -0.2364
 4FO  CG   C  CH2    0  -0.275   2.2581   0.0390   0.2982
 4FO  NZ   N  NH2    0  -0.799   3.2917  -0.7322  -0.3816
 4FO  OXT  O  OC    -1  -0.623  -1.9233  -1.3202   0.2724
 4FO  H    H  HNH2   0   0.331   0.6589   2.1893   0.6579
 4FO  H1   H  HNH2   0   0.325  -0.4537   2.1249  -0.5249
 4FO  HA   H  HCH1   0   0.200  -0.2279   0.0937   1.5442
 4FO  HB2  H  HCH2   0   0.213   0.7495  -1.4014  -0.1519
 4FO  HB3  H  HCH2   0   0.206   0.8314  -0.0774  -1.3059
 4FO  HG3  H  HCH2   0   0.179   2.4163   1.1238   0.2177
 4FO  HG2  H  HCH2   0   0.210   2.3001  -0.1989   1.3655
 4FO  HZ3  H  HNH2   0   0.335   3.3044  -0.4756  -1.3616
 4FO  HZ2  H  HNH2   0   0.344   4.2004  -0.4670  -0.0228

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
 4FO  CG  NZ   single  1.458  0.020  1.458
 4FO  CG  CB   single  1.521  0.020  1.521
 4FO  N   CA   single  1.458  0.019  1.458
 4FO  CA  CB   single  1.521  0.033  1.521
 4FO  CA  C    single  1.525  0.021  1.525
 4FO  C   O    deloc   1.231  0.020  1.231
 4FO  C   OXT  deloc   1.248  0.020  1.248
 4FO  N   H    single  0.860  0.020  0.860
 4FO  N   H1   single  0.890  0.020  1.040
 4FO  CA  HA   single  0.970  0.020  0.970
 4FO  CB  HB2  single  0.970  0.020  1.090
 4FO  CB  HB3  single  0.970  0.020  1.090
 4FO  CG  HG3  single  0.970  0.020  1.090
 4FO  CG  HG2  single  0.970  0.020  1.090
 4FO  NZ  HZ3  single  0.890  0.020  1.040
 4FO  NZ  HZ2  single  0.890  0.020  1.040

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
 4FO  H1   N   H    106.80  3.000
 4FO  H1   N   CA   108.74  3.000
 4FO  H    N   CA   114.00  3.000
 4FO  HA   CA  CB   109.00  3.000
 4FO  HA   CA  C    110.00  3.000
 4FO  CB   CA  C    110.50  1.500
 4FO  HA   CA  N    110.00  3.000
 4FO  C    CA  N    111.00  2.800
 4FO  CB   CA  N    110.40  1.500
 4FO  OXT  C   O    126.45  3.000
 4FO  OXT  C   CA   120.80  1.700
 4FO  O    C   CA   120.80  1.700
 4FO  HB3  CB  HB2  106.75  3.000
 4FO  HB3  CB  CG   109.30  3.000
 4FO  HB2  CB  CG   108.30  3.000
 4FO  HB3  CB  CA   108.94  3.000
 4FO  HB2  CB  CA   109.01  3.000
 4FO  CG   CB  CA   114.28  3.000
 4FO  HG2  CG  HG3  106.29  3.000
 4FO  HG2  CG  NZ   108.22  3.000
 4FO  HG3  CG  NZ   112.70  3.000
 4FO  HG2  CG  CB   109.05  3.000
 4FO  HG3  CG  CB   109.70  3.000
 4FO  NZ   CG  CB   110.73  3.000
 4FO  HZ2  NZ  HZ3  105.38  3.000
 4FO  HZ2  NZ  CG   109.43  3.000
 4FO  HZ3  NZ  CG   109.02  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
 4FO  Var_01  NZ   CG  CB  CA  176.31  30.0  1
 4FO  Var_02  HZ3  NZ  CG  CB   64.24  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
 4FO  chir_01  CA  N  CB  C  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
 4FO  plan-1  CA   0.020
 4FO  plan-1  C    0.020
 4FO  plan-1  O    0.020
 4FO  plan-1  OXT  0.020

