# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 01:27:13 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  18  8  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (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  -0.786  -0.2698   1.8117   0.3713
 4FO  CA   C  CH1   0  -0.219  -0.2772   0.3681   0.4855
 4FO  C    C  C     0   0.549  -1.5939  -0.1559  -0.0508
 4FO  O    O  O     0  -0.440  -2.3244   0.4560  -0.7882
 4FO  CB   C  CH2   0  -0.447   0.8757  -0.3709  -0.2207
 4FO  CG   C  CH2   0  -0.276   2.2469   0.0396   0.2965
 4FO  NZ   N  NH2   0  -0.799   3.2843  -0.7543  -0.3468
 4FO  OXT  O  OH1   0  -0.595  -1.8417  -1.3955   0.3569
 4FO  H    H  HNH2  0   0.358   0.5545   2.1824   0.8246
 4FO  H1   H  HNH2  0   0.344  -0.2068   2.0882  -0.6014
 4FO  HA   H  HCH1  0   0.268  -0.2320   0.1192   1.5511
 4FO  HB2  H  HCH2  0   0.236   0.7667  -1.4493  -0.0848
 4FO  HB3  H  HCH2  0   0.229   0.8180  -0.1778  -1.2983
 4FO  HG3  H  HCH2  0   0.191   2.3849   1.1205   0.1611
 4FO  HG2  H  HCH2  0   0.219   2.2913  -0.1464   1.3735
 4FO  HZ3  H  HNH2  0   0.339   3.3233  -0.5164  -1.3307
 4FO  HZ2  H  HNH2  0   0.348   4.1870  -0.4933   0.0292
 4FO  HXT  H  HOH1  0   0.481  -2.6616  -1.7203  -0.0448

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  1.456  0.020  1.456
 4FO  CG   CB   single  1.522  0.020  1.522
 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    double  1.231  0.020  1.231
 4FO  C    OXT  single  1.328  0.020  1.328
 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
 4FO  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
 4FO  H1   N    H    106.23  3.000
 4FO  H1   N    CA   110.37  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    123.28  3.000
 4FO  OXT  C    CA   120.80  1.700
 4FO  O    C    CA   120.80  1.700
 4FO  HB3  CB   HB2  106.92  3.000
 4FO  HB3  CB   CG   109.51  3.000
 4FO  HB2  CB   CG   108.29  3.000
 4FO  HB3  CB   CA   109.06  3.000
 4FO  HB2  CB   CA   109.99  3.000
 4FO  CG   CB   CA   112.89  3.000
 4FO  HG2  CG   HG3  106.48  3.000
 4FO  HG2  CG   NZ   108.26  3.000
 4FO  HG3  CG   NZ   113.12  3.000
 4FO  HG2  CG   CB   108.98  3.000
 4FO  HG3  CG   CB   109.69  3.000
 4FO  NZ   CG   CB   110.17  3.000
 4FO  HZ2  NZ   HZ3  105.42  3.000
 4FO  HZ2  NZ   CG   109.31  3.000
 4FO  HZ3  NZ   CG   109.18  3.000
 4FO  HXT  OXT  C    110.09  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  CONST_01  HXT  OXT  C   CA  180.00   0.0  0
 4FO  Var_01    NZ   CG   CB  CA  176.31  30.0  1
 4FO  Var_02    HZ3  NZ   CG  CB   67.08  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
 4FO  plan-1  HXT  0.020

