# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:16:08 2022
#   Inital geometry file: a 42 line input string
#   Ligand name: (2S)-2-amino-4,4,4-trifluorobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(F)(F)F)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
 3EG  3EG  '(2S)-2-amino-4,4,4-trifluorobutanoic acid'  L-peptide  15  10  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_3EG
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
 3EG  C    C  C      0   0.427  -5.8039  -2.9464  -16.5866
 3EG  N    N  NH2    0  -0.813  -5.5874  -4.2028  -18.7173
 3EG  O    O  O      0  -0.596  -5.3208  -2.6668  -15.4745
 3EG  CA   C  CH1    0  -0.250  -5.1774  -4.1718  -17.3239
 3EG  CB   C  CH2    0  -0.625  -3.6548  -4.1317  -17.1822
 3EG  FAC  F  F      0  -0.313  -3.0854  -5.6849  -18.9035
 3EG  FAD  F  F      0  -0.320  -1.6043  -5.2665  -17.4060
 3EG  FAE  F  F      0  -0.320  -3.3236  -6.4649  -16.9147
 3EG  CG   C  CT     0   0.989  -2.9317  -5.3782  -17.6052
 3EG  OXT  O  OC    -1  -0.590  -6.7564  -2.3822  -17.1574
 3EG  H    H  HNH2   0   0.333  -5.7505  -5.1513  -19.0249
 3EG  H2   H  HNH2   0   0.337  -6.4716  -3.7132  -18.7748
 3EG  HA   H  HCH1   0   0.220  -5.5459  -5.0475  -16.7665
 3EG  HB   H  HCH2   0   0.256  -3.2595  -3.2981  -17.7686
 3EG  HBA  H  HCH2   0   0.265  -3.3958  -3.9488  -16.1389

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
 3EG  C    O    deloc   1.231  0.020  1.231
 3EG  C    CA   single  1.525  0.021  1.525
 3EG  C    OXT  deloc   1.246  0.020  1.246
 3EG  N    CA   single  1.458  0.019  1.458
 3EG  N    H    single  0.860  0.020  0.860
 3EG  N    H2   single  0.890  0.020  1.040
 3EG  CA   CB   single  1.521  0.033  1.521
 3EG  CA   HA   single  0.970  0.020  0.970
 3EG  CB   CG   single  1.502  0.020  1.502
 3EG  CB   HB   single  0.970  0.020  1.090
 3EG  CB   HBA  single  0.970  0.020  1.090
 3EG  FAC  CG   single  1.343  0.020  1.343
 3EG  FAD  CG   single  1.347  0.020  1.347
 3EG  FAE  CG   single  1.346  0.020  1.346

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
 3EG  OXT  C   CA   120.80  1.700
 3EG  OXT  C   O    127.21  3.000
 3EG  CA   C   O    120.80  1.700
 3EG  H2   N   H    107.20  3.000
 3EG  H2   N   CA   106.89  3.000
 3EG  H    N   CA   114.00  3.000
 3EG  HA   CA  CB   109.00  3.000
 3EG  HA   CA  N    110.00  3.000
 3EG  CB   CA  N    110.40  1.500
 3EG  HA   CA  C    110.00  3.000
 3EG  CB   CA  C    110.50  1.500
 3EG  N    CA  C    111.00  2.800
 3EG  HBA  CB  HB   107.43  3.000
 3EG  HBA  CB  CG   107.11  3.000
 3EG  HB   CB  CG   107.92  3.000
 3EG  HBA  CB  CA   109.24  3.000
 3EG  HB   CB  CA   109.29  3.000
 3EG  CG   CB  CA   115.55  3.000
 3EG  FAE  CG  FAD  106.14  3.000
 3EG  FAE  CG  FAC  106.16  3.000
 3EG  FAD  CG  FAC  105.95  3.000
 3EG  FAE  CG  CB   112.67  3.000
 3EG  FAD  CG  CB   111.34  3.000
 3EG  FAC  CG  CB   114.00  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
 3EG  Var_01  FAC  CG  CB  CA  62.16  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
 3EG  chir_01  CA  C  N  CB  negativ

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
 3EG  plan-1  C    0.020
 3EG  plan-1  O    0.020
 3EG  plan-1  CA   0.020
 3EG  plan-1  OXT  0.020

