# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:16:19 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: (4S)-4-fluoro-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1C[C@H](F)CN1
#
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
 4FB  4FB  '(4S)-4-fluoro-L-proline  '  L-peptide  16  9  .  2012-08-28  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4FB
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
 4FB  O     O  O      0  -0.596  19.6000  15.2316  34.3710
 4FB  C     C  C      0   0.407  19.4904  15.2882  33.1334
 4FB  CA    C  CH1    0  -0.273  20.1113  14.1503  32.2851
 4FB  CBX   C  CH2    0  -0.486  19.0551  13.4332  31.4295
 4FB  CGX   C  CH1    0   0.150  18.4720  12.4210  32.3960
 4FB  FGX   F  F      0  -0.391  17.3689  12.9734  33.0652
 4FB  CDX   C  CH2    0  -0.345  19.6119  12.1613  33.3976
 4FB  N     N  NH1    0  -0.576  20.7062  13.0754  33.0753
 4FB  OXT   O  OC    -1  -0.618  18.9394  16.1911  32.4692
 4FB  HA    H  HCH1   0   0.238  20.8848  14.5996  31.6547
 4FB  HBX1  H  HCH2   0   0.241  18.3008  14.0807  30.9838
 4FB  HBX2  H  HCH2   0   0.233  19.5469  12.8945  30.6148
 4FB  HGX   H  HCH1   0   0.214  18.1108  11.5134  31.9099
 4FB  HDX1  H  HCH2   0   0.228  19.2370  12.3405  34.4080
 4FB  HDX2  H  HCH2   0   0.234  19.9544  11.1270  33.3592
 4FB  HT1   H  HNH1   0   0.339  21.3608  12.5826  32.4804

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
 4FB  O    C     deloc   1.231  0.020  1.231
 4FB  C    CA    single  1.525  0.021  1.525
 4FB  C    OXT   deloc   1.249  0.020  1.249
 4FB  CA   CBX   single  1.537  0.020  1.537
 4FB  CA   N     single  1.466  0.015  1.466
 4FB  CA   HA    single  0.970  0.020  0.970
 4FB  CBX  CGX   single  1.516  0.020  1.516
 4FB  CBX  HBX1  single  0.970  0.020  1.090
 4FB  CBX  HBX2  single  0.970  0.020  1.090
 4FB  CGX  FGX   single  1.404  0.020  1.404
 4FB  CGX  CDX   single  1.539  0.020  1.539
 4FB  CGX  HGX   single  0.970  0.020  1.090
 4FB  CDX  N     single  1.462  0.020  1.462
 4FB  CDX  HDX1  single  0.970  0.020  1.090
 4FB  CDX  HDX2  single  0.970  0.020  1.090
 4FB  N    HT1   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
 4FB  OXT   C    CA    114.62  3.000
 4FB  OXT   C    O     126.94  3.000
 4FB  CA    C    O     119.00  3.000
 4FB  HA    CA   N     110.00  3.000
 4FB  HA    CA   CBX   110.90  3.000
 4FB  N     CA   CBX   103.75  3.000
 4FB  HA    CA   C     109.00  3.000
 4FB  N     CA   C     112.10  2.500
 4FB  CBX   CA   C     111.85  3.000
 4FB  HBX2  CBX  HBX1  107.43  3.000
 4FB  HBX2  CBX  CGX   108.60  3.000
 4FB  HBX1  CBX  CGX   113.03  3.000
 4FB  HBX2  CBX  CA    109.61  3.000
 4FB  HBX1  CBX  CA    115.23  3.000
 4FB  CGX   CBX  CA    102.76  3.000
 4FB  HGX   CGX  CDX   113.24  3.000
 4FB  HGX   CGX  FGX   106.23  3.000
 4FB  CDX   CGX  FGX   109.76  3.000
 4FB  HGX   CGX  CBX   113.50  3.000
 4FB  CDX   CGX  CBX   104.04  3.000
 4FB  FGX   CGX  CBX   110.09  3.000
 4FB  HDX2  CDX  HDX1  107.22  3.000
 4FB  HDX2  CDX  N     110.50  3.000
 4FB  HDX1  CDX  N     110.99  3.000
 4FB  HDX2  CDX  CGX   111.70  3.000
 4FB  HDX1  CDX  CGX   108.66  3.000
 4FB  N     CDX  CGX   107.78  3.000
 4FB  HT1   N    CDX   108.01  3.000
 4FB  HT1   N    CA    107.67  3.000
 4FB  CDX   N    CA    105.93  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
 4FB  Var_01  CGX  CDX  N  CA  19.81  30.0  1

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
 4FB  chir_01  CA   C    CBX  N    positiv
 4FB  chir_02  CGX  FGX  CDX  CBX  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
 4FB  plan-1  O    0.020
 4FB  plan-1  C    0.020
 4FB  plan-1  CA   0.020
 4FB  plan-1  OXT  0.020

