# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 18:10:42 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: 5,5,5,5',5',5'-hexafluoro-L-leucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(C(F)(F)F)C(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
 6FL  6FL  5,5,5,5',5',5'-hexafluoro-L-leucine  L-peptide  21  15  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6FL
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
 6FL  C    C  C      0   0.412  49.9995  16.0573   1.8667
 6FL  N    N  NH2    0  -0.805  51.5535  16.0083  -0.0721
 6FL  O    O  O      0  -0.599  49.4081  16.7327   2.7390
 6FL  CA   C  CH1    0  -0.189  50.7809  16.8719   0.8058
 6FL  CB   C  CH2    0  -0.490  49.8295  17.6787  -0.0931
 6FL  CG   C  CH1    0  -0.690  49.0339  18.7831   0.6327
 6FL  FAC  F  F      0  -0.304  47.0253  17.5747   0.5152
 6FL  FAD  F  F      0  -0.304  46.8357  19.6824   0.8598
 6FL  FAE  F  F      0  -0.305  47.3922  18.9613  -1.0865
 6FL  FAF  F  F      0  -0.304  49.6800  20.5535  -0.8327
 6FL  FAG  F  F      0  -0.304  49.0657  21.1135   1.1448
 6FL  FAH  F  F      0  -0.304  50.9461  20.1241   0.8498
 6FL  CD1  C  CT     0   1.010  47.5721  18.7621   0.2262
 6FL  CD2  C  CT     0   1.022  49.6705  20.1471   0.4433
 6FL  OXT  O  OC    -1  -0.586  50.0243  14.8181   1.7796
 6FL  H    H  HNH2   0   0.334  52.3026  16.5406  -0.4961
 6FL  H2   H  HNH2   0   0.337  51.9865  15.2744   0.4710
 6FL  HA   H  HCH1   0   0.205  51.4148  17.5800   1.3594
 6FL  HB   H  HCH2   0   0.259  50.4085  18.1030  -0.9169
 6FL  HBA  H  HCH2   0   0.261  49.1527  16.9656  -0.5666
 6FL  HG   H  HCH1   0   0.346  49.0574  18.5585   1.7061

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
 6FL  C    O    deloc   1.231  0.020  1.231
 6FL  C    CA   single  1.525  0.021  1.525
 6FL  C    OXT  deloc   1.242  0.020  1.242
 6FL  N    CA   single  1.458  0.019  1.458
 6FL  N    H    single  0.860  0.020  0.860
 6FL  N    H2   single  0.890  0.020  1.040
 6FL  CA   CB   single  1.521  0.033  1.521
 6FL  CA   HA   single  0.970  0.020  0.970
 6FL  CB   CG   single  1.543  0.020  1.543
 6FL  CB   HB   single  0.970  0.020  1.090
 6FL  CB   HBA  single  0.970  0.020  1.090
 6FL  CG   CD1  single  1.517  0.020  1.517
 6FL  CG   CD2  single  1.517  0.020  1.517
 6FL  CG   HG   single  0.970  0.020  1.090
 6FL  FAC  CD1  single  1.339  0.020  1.339
 6FL  FAD  CD1  single  1.338  0.020  1.338
 6FL  FAE  CD1  single  1.340  0.020  1.340
 6FL  FAF  CD2  single  1.339  0.020  1.339
 6FL  FAG  CD2  single  1.339  0.020  1.339
 6FL  FAH  CD2  single  1.339  0.020  1.339

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
 6FL  OXT  C    CA   120.80  1.700
 6FL  OXT  C    O    126.62  3.000
 6FL  CA   C    O    120.80  1.700
 6FL  H2   N    H    106.86  3.000
 6FL  H2   N    CA   109.55  3.000
 6FL  H    N    CA   114.00  3.000
 6FL  HA   CA   CB   109.00  3.000
 6FL  HA   CA   N    110.00  3.000
 6FL  CB   CA   N    110.40  1.500
 6FL  HA   CA   C    110.00  3.000
 6FL  CB   CA   C    110.50  1.500
 6FL  N    CA   C    111.00  2.800
 6FL  HBA  CB   HB   104.78  3.000
 6FL  HBA  CB   CG   110.62  3.000
 6FL  HB   CB   CG   110.49  3.000
 6FL  HBA  CB   CA   107.13  3.000
 6FL  HB   CB   CA   108.46  3.000
 6FL  CG   CB   CA   114.82  3.000
 6FL  HG   CG   CD2  107.29  3.000
 6FL  HG   CG   CD1  106.26  3.000
 6FL  CD2  CG   CD1  112.54  3.000
 6FL  HG   CG   CB   107.62  3.000
 6FL  CD2  CG   CB   111.62  3.000
 6FL  CD1  CG   CB   111.16  3.000
 6FL  FAE  CD1  FAD  106.72  3.000
 6FL  FAE  CD1  FAC  106.77  3.000
 6FL  FAD  CD1  FAC  106.44  3.000
 6FL  FAE  CD1  CG   112.94  3.000
 6FL  FAD  CD1  CG   113.19  3.000
 6FL  FAC  CD1  CG   110.36  3.000
 6FL  FAH  CD2  FAG  106.48  3.000
 6FL  FAH  CD2  FAF  106.72  3.000
 6FL  FAG  CD2  FAF  106.47  3.000
 6FL  FAH  CD2  CG   110.27  3.000
 6FL  FAG  CD2  CG   113.20  3.000
 6FL  FAF  CD2  CG   113.25  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
 6FL  Var_01  CD1  CG   CB  CA  -134.56  30.0  3
 6FL  Var_02  FAC  CD1  CG  CB    59.15  30.0  3
 6FL  Var_03  FAF  CD2  CG  CB    63.57  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
 6FL  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
 6FL  plan-1  C    0.020
 6FL  plan-1  O    0.020
 6FL  plan-1  CA   0.020
 6FL  plan-1  OXT  0.020

