# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 02:49:25 2022
#   Inital geometry file: a 42 line input string
#   Ligand name: (2~{S})-2-azanyl-4-fluoranyl-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCF)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
 7OZ  7OZ  "(S)-2-amino-4-fluorobutanoic acid"  L-peptide  15  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 GRAND (side chain)
;

data_comp_7OZ
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
 7OZ  N    N  NH2    0  -0.823  97.7244   9.8132  266.6388
 7OZ  CA   C  CH1    0  -0.217  97.4936  10.8195  265.6106
 7OZ  C    C  C      0   0.414  98.7707  11.0500  264.7569
 7OZ  O    O  O      0  -0.604  98.7755  12.0593  264.0264
 7OZ  CB   C  CH2    0  -0.470  97.0018  12.1242  266.2404
 7OZ  CG   C  CH2    0  -0.020  95.7726  11.9724  267.0998
 7OZ  FAE  F  F      0  -0.393  94.6884  11.5168  266.3386
 7OZ  OXT  O  OC    -1  -0.599  99.6675  10.1864  264.8402
 7OZ  H    H  HNH2   0   0.331  96.9017   9.2391  266.7629
 7OZ  H2   H  HNH2   0   0.336  98.4614   9.2057  266.3032
 7OZ  HA   H  HCH1   0   0.204  96.7269  10.4909  264.8904
 7OZ  HB2  H  HCH2   0   0.214  97.7860  12.5313  266.8876
 7OZ  HB3  H  HCH2   0   0.222  96.8177  12.8693  265.4651
 7OZ  HG3  H  HCH2   0   0.208  95.4833  12.9281  267.5416
 7OZ  HG2  H  HCH2   0   0.196  95.9379  11.2541  267.9046

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
 7OZ  O    C    deloc   1.231  0.020  1.231
 7OZ  C    CA   single  1.525  0.021  1.525
 7OZ  CA   CB   single  1.521  0.033  1.521
 7OZ  CA   N    single  1.458  0.019  1.458
 7OZ  FAE  CG   single  1.401  0.020  1.401
 7OZ  CB   CG   single  1.507  0.020  1.507
 7OZ  C    OXT  deloc   1.248  0.020  1.248
 7OZ  N    H    single  0.860  0.020  0.860
 7OZ  N    H2   single  0.890  0.020  1.040
 7OZ  CA   HA   single  0.970  0.020  0.970
 7OZ  CB   HB2  single  0.970  0.020  1.090
 7OZ  CB   HB3  single  0.970  0.020  1.090
 7OZ  CG   HG3  single  0.970  0.020  1.090
 7OZ  CG   HG2  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
 7OZ  H2   N   H    107.00  3.000
 7OZ  H2   N   CA   107.21  3.000
 7OZ  H    N   CA   114.00  3.000
 7OZ  HA   CA  CB   109.00  3.000
 7OZ  HA   CA  C    109.00  3.000
 7OZ  CB   CA  C    110.50  1.500
 7OZ  HA   CA  N    110.00  3.000
 7OZ  CB   CA  N    110.40  1.500
 7OZ  C    CA  N    111.00  2.800
 7OZ  OXT  C   O    126.66  3.000
 7OZ  OXT  C   CA   116.84  3.000
 7OZ  O    C   CA   120.80  1.700
 7OZ  HB3  CB  HB2  106.68  3.000
 7OZ  HB3  CB  CG   109.65  3.000
 7OZ  HB2  CB  CG   106.52  3.000
 7OZ  HB3  CB  CA   110.13  3.000
 7OZ  HB2  CB  CA   109.27  3.000
 7OZ  CG   CB  CA   114.26  3.000
 7OZ  HG2  CG  HG3  108.53  3.000
 7OZ  HG2  CG  FAE  107.69  3.000
 7OZ  HG3  CG  FAE  107.42  3.000
 7OZ  HG2  CG  CB   111.30  3.000
 7OZ  HG3  CG  CB   111.02  3.000
 7OZ  FAE  CG  CB   110.74  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
 7OZ  Var_01  FAE  CG  CB  CA   -62.19  30.0  3
 7OZ  Var_02  HG3  CG  CB  CA   178.57  30.0  3
 7OZ  Var_03  HG2  CG  CB  CA    57.56  30.0  3
 7OZ  Var_04  HB2  CB  CG  FAE  177.05  30.0  2
 7OZ  Var_05  HB3  CB  CG  FAE   61.98  30.0  2

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
 7OZ  chir_01  CA  C  CB  N  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
 7OZ  plan-1  CA   0.020
 7OZ  plan-1  C    0.020
 7OZ  plan-1  O    0.020
 7OZ  plan-1  OXT  0.020

