# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 15:48:27 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: alpha-L-psicofuranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O
#
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
 SF6  SF6  'alpha-L-psicofuranose    '  L-saccharide  24  12  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SF6
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
 SF6  C1   C  CH2   0  -0.173  -5.2642  22.3114  -6.8708
 SF6  O1   O  OH1   0  -0.664  -6.4527  22.5908  -7.5635
 SF6  C2   C  CT    0   0.449  -4.1715  23.2729  -7.3132
 SF6  O2   O  OH1   0  -0.661  -3.9953  23.2571  -8.7034
 SF6  C3   C  CH1   0  -0.024  -2.8454  23.0089  -6.5756
 SF6  O3   O  OH1   0  -0.665  -2.0782  21.9824  -7.1252
 SF6  C4   C  CH1   0  -0.063  -2.1667  24.3845  -6.6047
 SF6  O4   O  OH1   0  -0.671  -1.3809  24.4659  -7.7727
 SF6  C5   C  CH1   0   0.015  -3.3634  25.3416  -6.6078
 SF6  O5   O  O2    0  -0.514  -4.5152  24.5723  -6.9548
 SF6  C6   C  CH2   0  -0.185  -3.6204  25.9740  -5.2508
 SF6  O6   O  OH1   0  -0.666  -2.5480  26.8454  -4.9806
 SF6  H11  H  HCH2  0   0.200  -5.3860  22.4040  -5.7835
 SF6  H12  H  HCH2  0   0.199  -4.9091  21.2882  -7.0608
 SF6  HO1  H  HOH1  0   0.455  -7.1166  21.9545  -7.2836
 SF6  HO2  H  HOH1  0   0.444  -3.6619  22.3909  -8.9651
 SF6  H3   H  HCH1  0   0.249  -3.0700  22.7509  -5.5345
 SF6  HO3  H  HOH1  0   0.447  -1.4814  22.3919  -7.7668
 SF6  H4   H  HCH1  0   0.255  -1.5446  24.5320  -5.7172
 SF6  HO4  H  HOH1  0   0.463  -0.6125  25.0144  -7.5925
 SF6  H5   H  HCH1  0   0.239  -3.2090  26.1336  -7.3498
 SF6  H61  H  HCH2  0   0.213  -4.5806  26.5048  -5.2780
 SF6  H62  H  HCH2  0   0.200  -3.7113  25.1843  -4.4921
 SF6  HO6  H  HOH1  0   0.458  -2.6474  27.1811  -4.0856

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
 SF6  O2  C2   single  1.401  0.020  1.401
 SF6  O1  C1   single  1.404  0.020  1.404
 SF6  O3  C3   single  1.394  0.020  1.394
 SF6  O4  C4   single  1.410  0.020  1.410
 SF6  C2  O5   single  1.391  0.020  1.391
 SF6  C2  C1   single  1.521  0.020  1.521
 SF6  C2  C3   single  1.540  0.020  1.540
 SF6  O5  C5   single  1.428  0.020  1.428
 SF6  C3  C4   single  1.534  0.020  1.534
 SF6  C4  C5   single  1.532  0.020  1.532
 SF6  C5  C6   single  1.519  0.020  1.519
 SF6  C6  O6   single  1.408  0.020  1.408
 SF6  C1  H11  single  0.970  0.020  1.090
 SF6  C1  H12  single  0.970  0.020  1.090
 SF6  O1  HO1  single  0.850  0.020  0.980
 SF6  O2  HO2  single  0.850  0.020  0.980
 SF6  C3  H3   single  0.970  0.020  1.090
 SF6  O3  HO3  single  0.850  0.020  0.980
 SF6  C4  H4   single  0.970  0.020  1.090
 SF6  O4  HO4  single  0.850  0.020  0.980
 SF6  C5  H5   single  0.970  0.020  1.090
 SF6  C6  H61  single  0.970  0.020  1.090
 SF6  C6  H62  single  0.970  0.020  1.090
 SF6  O6  HO6  single  0.850  0.020  0.980

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
 SF6  H12  C1  H11  106.58  3.000
 SF6  H12  C1  C2   107.81  3.000
 SF6  H11  C1  C2   108.32  3.000
 SF6  H12  C1  O1   111.92  3.000
 SF6  H11  C1  O1   112.21  3.000
 SF6  C2   C1  O1   109.81  3.000
 SF6  HO1  O1  C1   108.02  3.000
 SF6  O5   C2  C3   104.44  3.000
 SF6  C3   C2  O2   111.40  3.000
 SF6  O5   C2  O2   107.29  3.000
 SF6  C3   C2  C1   111.77  3.000
 SF6  O5   C2  C1   109.76  3.000
 SF6  O2   C2  C1   111.82  3.000
 SF6  HO2  O2  C2   108.83  3.000
 SF6  H3   C3  C4   108.65  3.000
 SF6  H3   C3  O3   108.29  3.000
 SF6  C4   C3  O3   114.15  3.000
 SF6  H3   C3  C2   108.60  3.000
 SF6  C4   C3  C2   102.60  3.000
 SF6  O3   C3  C2   114.28  3.000
 SF6  HO3  O3  C3   106.81  3.000
 SF6  H4   C4  C5   111.19  3.000
 SF6  H4   C4  O4   110.33  3.000
 SF6  C5   C4  O4   113.42  3.000
 SF6  H4   C4  C3   110.93  3.000
 SF6  C5   C4  C3   102.39  3.000
 SF6  O4   C4  C3   108.30  3.000
 SF6  HO4  O4  C4   108.86  3.000
 SF6  H5   C5  C6   109.13  3.000
 SF6  H5   C5  O5   109.78  3.000
 SF6  C6   C5  O5   107.76  3.000
 SF6  H5   C5  C4   110.04  3.000
 SF6  C6   C5  C4   112.98  3.000
 SF6  O5   C5  C4   107.09  3.000
 SF6  C5   O5  C2   111.51  3.000
 SF6  H62  C6  H61  107.00  3.000
 SF6  H62  C6  O6   112.04  3.000
 SF6  H61  C6  O6   111.83  3.000
 SF6  H62  C6  C5   109.37  3.000
 SF6  H61  C6  C5   109.10  3.000
 SF6  O6   C6  C5   107.47  3.000
 SF6  HO6  O6  C6   108.43  3.000

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
 SF6  chir_01  C2  O5  C1  C3  positiv
 SF6  chir_02  C3  O3  C2  C4  positiv
 SF6  chir_03  C4  O4  C5  C3  negativ
 SF6  chir_04  C5  O5  C4  C6  positiv

