# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 04:41:11 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 2,6-anhydro-5-deoxy-5-fluoro-L-idonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1[C@@H](F)CO[C@H]([C@H]1O)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
 FIF  FIF  '2,6-anhydro-5-deoxy-5-fluoro-L-idonic acid'  L-saccharide  20  12  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FIF
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
 FIF  O6B  O  OC    -1  -0.547  -2.5646   0.1198  -0.9819
 FIF  C6   C  C      0   0.328  -2.2043   0.1420   0.2226
 FIF  O6A  O  O      0  -0.621  -2.9174   0.4080   1.1972
 FIF  C5   C  CH1    0  -0.060  -0.7161  -0.1646   0.5224
 FIF  O5   O  O2     0  -0.496  -0.1216   1.0843   0.8342
 FIF  C4   C  CH1    0   0.017   0.0188  -0.8595  -0.6250
 FIF  O4   O  OH1    0  -0.580  -0.1263  -0.1714  -1.8377
 FIF  C3   C  CH1    0  -0.011   1.5108  -0.9851  -0.3136
 FIF  O3   O  OH1    0  -0.682   1.6416  -1.9727   0.6849
 FIF  C2   C  CH1    0   0.130   2.0957   0.3309   0.2033
 FIF  F2   F  F      0  -0.394   2.2464   1.2176  -0.8618
 FIF  C1   C  CH2    0  -0.163   1.2114   0.9530   1.2598
 FIF  H2   H  HCH1   0   0.190  -0.6729  -0.8230   1.4035
 FIF  H3   H  HCH1   0   0.160  -0.3842  -1.8839  -0.6953
 FIF  H4   H  HOH1   0   0.425  -1.0874   0.0350  -1.8509
 FIF  H5   H  HCH1   0   0.264   2.0400  -1.2754  -1.2316
 FIF  H6   H  HOH1   0   0.429   2.5751  -2.1770   0.7980
 FIF  H7   H  HCH1   0   0.203   3.0924   0.1578   0.6238
 FIF  H8   H  HCH2   0   0.246   1.5750   1.9506   1.5150
 FIF  H9   H  HCH2   0   0.163   1.2779   0.3357   2.1662

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
 FIF  O4   C4   single  1.402  0.020  1.402
 FIF  C4   C3   single  1.529  0.020  1.529
 FIF  C4   C5   single  1.530  0.020  1.530
 FIF  C3   O3   single  1.410  0.020  1.410
 FIF  C3   C2   single  1.530  0.020  1.530
 FIF  O6A  C6   deloc   1.237  0.020  1.237
 FIF  C6   O6B  deloc   1.257  0.020  1.257
 FIF  C6   C5   single  1.549  0.020  1.549
 FIF  F2   C2   single  1.394  0.020  1.394
 FIF  C5   O5   single  1.418  0.020  1.418
 FIF  C1   C2   single  1.512  0.020  1.512
 FIF  C1   O5   single  1.406  0.020  1.406
 FIF  C5   H2   single  0.970  0.020  1.090
 FIF  C4   H3   single  0.970  0.020  1.090
 FIF  O4   H4   single  0.850  0.020  0.980
 FIF  C3   H5   single  0.970  0.020  1.090
 FIF  O3   H6   single  0.850  0.020  0.980
 FIF  C2   H7   single  0.970  0.020  1.090
 FIF  C1   H8   single  0.970  0.020  1.090
 FIF  C1   H9   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
 FIF  C5   C6  O6A  116.37  3.000
 FIF  C5   C6  O6B  117.21  3.000
 FIF  O6A  C6  O6B  126.41  3.000
 FIF  H2   C5  C4   108.05  3.000
 FIF  H2   C5  O5   109.53  3.000
 FIF  C4   C5  O5   111.33  3.000
 FIF  H2   C5  C6   108.13  3.000
 FIF  O5   C5  C6   105.73  3.000
 FIF  C4   C5  C6   113.98  3.000
 FIF  C1   O5  C5   112.45  3.000
 FIF  H3   C4  C3   107.05  3.000
 FIF  H3   C4  O4   111.28  3.000
 FIF  C3   C4  O4   108.51  3.000
 FIF  H3   C4  C5   107.10  3.000
 FIF  C3   C4  C5   110.69  3.000
 FIF  O4   C4  C5   112.10  3.000
 FIF  H4   O4  C4   102.47  3.000
 FIF  H5   C3  C2   109.00  3.000
 FIF  H5   C3  O3   111.21  3.000
 FIF  C2   C3  O3   109.12  3.000
 FIF  H5   C3  C4   108.75  3.000
 FIF  C2   C3  C4   111.78  3.000
 FIF  O3   C3  C4   106.98  3.000
 FIF  H6   O3  C3   108.78  3.000
 FIF  H7   C2  C1   109.21  3.000
 FIF  H7   C2  F2   107.18  3.000
 FIF  C1   C2  F2   109.60  3.000
 FIF  H7   C2  C3   109.97  3.000
 FIF  C1   C2  C3   111.50  3.000
 FIF  F2   C2  C3   109.28  3.000
 FIF  H9   C1  H8   107.48  3.000
 FIF  H9   C1  C2   108.06  3.000
 FIF  H8   C1  C2   110.15  3.000
 FIF  H9   C1  O5   111.08  3.000
 FIF  H8   C1  O5   107.53  3.000
 FIF  C2   C1  O5   112.43  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
 FIF  Var_01  C2  C1  O5  C5  60.81  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
 FIF  chir_01  C5  C4  C6  O5  positiv
 FIF  chir_02  C4  O4  C5  C3  positiv
 FIF  chir_03  C3  O3  C4  C2  negativ
 FIF  chir_04  C2  F2  C3  C1  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
 FIF  plan-1  O6B  0.020
 FIF  plan-1  C6   0.020
 FIF  plan-1  O6A  0.020
 FIF  plan-1  C5   0.020

