# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 12:22:25 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  21  12  .  2023-02-15  2023-02-16
;
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  OH1   0  -0.594  -2.8824  -0.9620   0.0413
 FIF  C6   C  C     0   0.518  -2.2082   0.1433   0.3241
 FIF  O6A  O  O     0  -0.423  -2.6957   1.2398   0.3734
 FIF  C5   C  CH1   0  -0.079  -0.7503  -0.1689   0.5927
 FIF  O5   O  O2    0  -0.483  -0.1375   1.0272   0.9833
 FIF  C4   C  CH1   0   0.015  -0.0934  -0.7610  -0.6551
 FIF  O4   O  OH1   0  -0.664  -0.3729   0.1122  -1.7160
 FIF  C3   C  CH1   0  -0.078   1.4123  -0.9310  -0.4198
 FIF  O3   O  OH1   0  -0.668   1.5516  -2.0053   0.4787
 FIF  C2   C  CH1   0   0.165   2.0408   0.3252   0.1844
 FIF  F2   F  F     0  -0.376   2.1456   1.3028  -0.8023
 FIF  C1   C  CH2   0  -0.244   1.2156   0.8491   1.3367
 FIF  H1   H  HOH1  0   0.488  -3.8107  -0.7519  -0.1411
 FIF  H2   H  HCH1  0   0.275  -0.7047  -0.9184   1.3979
 FIF  H3   H  HCH1  0   0.248  -0.5128  -1.7600  -0.8309
 FIF  H4   H  HOH1  0   0.459  -0.0148  -0.2606  -2.5280
 FIF  H5   H  HCH1  0   0.254   1.8970  -1.1500  -1.3818
 FIF  H6   H  HOH1  0   0.463   2.4828  -2.2389   0.5478
 FIF  H7   H  HCH1  0   0.235   3.0536   0.1041   0.5368
 FIF  H8   H  HCH2  0   0.266   1.5922   1.8188   1.6650
 FIF  H9   H  HCH2  0   0.222   1.3167   0.1515   2.1783

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  1.533  0.020  1.533
 FIF  C4   C5   single  1.529  0.020  1.529
 FIF  C3   O3   single  1.407  0.020  1.407
 FIF  C3   C2   single  1.529  0.020  1.529
 FIF  O6A  C6   double  1.201  0.020  1.201
 FIF  C6   O6B  single  1.325  0.020  1.325
 FIF  C6   C5   single  1.515  0.020  1.515
 FIF  F2   C2   single  1.393  0.020  1.393
 FIF  C5   O5   single  1.399  0.020  1.399
 FIF  C1   C2   single  1.511  0.020  1.511
 FIF  C1   O5   single  1.410  0.020  1.410
 FIF  O6B  H1   single  0.850  0.020  0.980
 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  H1   O6B  C6   110.28  3.000
 FIF  C5   C6   O6A  124.85  3.000
 FIF  C5   C6   O6B  110.83  3.000
 FIF  O6A  C6   O6B  124.32  3.000
 FIF  H2   C5   C4   108.38  3.000
 FIF  H2   C5   O5   111.07  3.000
 FIF  C4   C5   O5   111.75  3.000
 FIF  H2   C5   C6   108.05  3.000
 FIF  O5   C5   C6   107.14  3.000
 FIF  C4   C5   C6   110.39  3.000
 FIF  C1   O5   C5   112.48  3.000
 FIF  H3   C4   C3   107.39  3.000
 FIF  H3   C4   O4   111.68  3.000
 FIF  C3   C4   O4   112.39  3.000
 FIF  H3   C4   C5   108.60  3.000
 FIF  C3   C4   C5   109.84  3.000
 FIF  O4   C4   C5   106.89  3.000
 FIF  H4   O4   C4   108.84  3.000
 FIF  H5   C3   C2   109.16  3.000
 FIF  H5   C3   O3   111.29  3.000
 FIF  C2   C3   O3   109.52  3.000
 FIF  H5   C3   C4   108.71  3.000
 FIF  C2   C3   C4   111.91  3.000
 FIF  O3   C3   C4   106.25  3.000
 FIF  H6   O3   C3   109.08  3.000
 FIF  H7   C2   C1   109.25  3.000
 FIF  H7   C2   F2   107.47  3.000
 FIF  C1   C2   F2   109.75  3.000
 FIF  H7   C2   C3   109.96  3.000
 FIF  C1   C2   C3   111.20  3.000
 FIF  F2   C2   C3   109.12  3.000
 FIF  H9   C1   H8   107.60  3.000
 FIF  H9   C1   C2   108.30  3.000
 FIF  H8   C1   C2   110.43  3.000
 FIF  H9   C1   O5   111.15  3.000
 FIF  H8   C1   O5   107.13  3.000
 FIF  C2   C1   O5   112.13  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  CONST_01  H1  O6B  C6  C5  180.00   0.0  0
 FIF  Var_01    C2  C1   O5  C5   61.07  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
 FIF  plan-1  H1   0.020

