# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 18:22:50 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: beta-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
 SF9  SF9  'beta-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 GRAND
;

data_comp_SF9
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
 SF9  C1   C  CH2   0  -0.166  26.0497  -4.9455  -24.8980
 SF9  O1   O  OH1   0  -0.616  25.9231  -5.9301  -25.8934
 SF9  C2   C  CT    0   0.479  26.6390  -5.5879  -23.6515
 SF9  O2   O  OH1   0  -0.711  25.7219  -6.5561  -23.2324
 SF9  C3   C  CH1   0  -0.043  28.0482  -6.1810  -23.8248
 SF9  O3   O  OH1   0  -0.679  28.7992  -5.3406  -24.6624
 SF9  C4   C  CH1   0  -0.025  28.5675  -6.1117  -22.3909
 SF9  O4   O  OH1   0  -0.677  29.9685  -6.1541  -22.3834
 SF9  C5   C  CH1   0  -0.065  27.9648  -4.7835  -21.9011
 SF9  O5   O  O2    0  -0.489  26.7950  -4.5779  -22.6842
 SF9  C6   C  CH2   0  -0.171  27.6146  -4.7610  -20.4304
 SF9  O6   O  OH1   0  -0.588  26.7040  -5.8000  -20.1618
 SF9  H11  H  HCH2  0   0.227  26.6933  -4.1186  -25.2112
 SF9  H12  H  HCH2  0   0.134  25.0773  -4.5113  -24.6255
 SF9  HO1  H  HOH1  0   0.452  25.6674  -5.4955  -26.7115
 SF9  HO2  H  HOH1  0   0.441  25.9465  -6.8726  -22.3493
 SF9  H3   H  HCH1  0   0.218  28.0080  -7.2059  -24.2112
 SF9  HO3  H  HOH1  0   0.441  29.7331  -5.5070  -24.4922
 SF9  H4   H  HCH1  0   0.284  28.1603  -6.9503  -21.8119
 SF9  HO4  H  HOH1  0   0.452  30.2855  -6.1148  -21.4753
 SF9  H5   H  HCH1  0   0.285  28.6774  -3.9723  -22.0941
 SF9  H61  H  HCH2  0   0.198  28.5445  -4.8687  -19.8555
 SF9  H62  H  HCH2  0   0.173  27.2027  -3.7760  -20.1754
 SF9  HO6  H  HOH1  0   0.447  26.4724  -5.7752  -19.2293

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
 SF9  O1  C1   single  1.406  0.020  1.406
 SF9  C1  C2   single  1.521  0.020  1.521
 SF9  O3  C3   single  1.404  0.020  1.404
 SF9  C3  C2   single  1.539  0.020  1.539
 SF9  C3  C4   single  1.527  0.020  1.527
 SF9  C2  O2   single  1.398  0.020  1.398
 SF9  C2  O5   single  1.407  0.020  1.407
 SF9  O4  C4   single  1.402  0.020  1.402
 SF9  O5  C5   single  1.423  0.020  1.423
 SF9  C4  C5   single  1.539  0.020  1.539
 SF9  C5  C6   single  1.512  0.020  1.512
 SF9  C6  O6   single  1.407  0.020  1.407
 SF9  C1  H11  single  0.970  0.020  1.090
 SF9  C1  H12  single  0.970  0.020  1.090
 SF9  O1  HO1  single  0.850  0.020  0.980
 SF9  O2  HO2  single  0.850  0.020  0.980
 SF9  C3  H3   single  0.970  0.020  1.090
 SF9  O3  HO3  single  0.850  0.020  0.980
 SF9  C4  H4   single  0.970  0.020  1.090
 SF9  O4  HO4  single  0.850  0.020  0.980
 SF9  C5  H5   single  0.970  0.020  1.090
 SF9  C6  H61  single  0.970  0.020  1.090
 SF9  C6  H62  single  0.970  0.020  1.090
 SF9  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
 SF9  H12  C1  H11  107.03  3.000
 SF9  H12  C1  C2   107.84  3.000
 SF9  H11  C1  C2   109.03  3.000
 SF9  H12  C1  O1   111.87  3.000
 SF9  H11  C1  O1   112.32  3.000
 SF9  C2   C1  O1   108.62  3.000
 SF9  HO1  O1  C1   108.06  3.000
 SF9  O5   C2  C3   104.63  3.000
 SF9  O5   C2  O2   111.33  3.000
 SF9  C3   C2  O2   111.57  3.000
 SF9  O5   C2  C1   107.65  3.000
 SF9  O2   C2  C1   106.50  3.000
 SF9  C3   C2  C1   115.17  3.000
 SF9  HO2  O2  C2   110.42  3.000
 SF9  H3   C3  C4   112.71  3.000
 SF9  H3   C3  O3   111.65  3.000
 SF9  C4   C3  O3   110.56  3.000
 SF9  H3   C3  C2   111.50  3.000
 SF9  C4   C3  C2   100.85  3.000
 SF9  O3   C3  C2   109.04  3.000
 SF9  HO3  O3  C3   108.03  3.000
 SF9  H4   C4  C5   110.26  3.000
 SF9  H4   C4  O4   110.18  3.000
 SF9  C5   C4  O4   114.58  3.000
 SF9  H4   C4  C3   109.55  3.000
 SF9  C5   C4  C3   101.83  3.000
 SF9  O4   C4  C3   110.10  3.000
 SF9  HO4  O4  C4   109.45  3.000
 SF9  H5   C5  C6   108.10  3.000
 SF9  H5   C5  O5   109.29  3.000
 SF9  C6   C5  O5   110.05  3.000
 SF9  H5   C5  C4   109.14  3.000
 SF9  C6   C5  C4   114.41  3.000
 SF9  O5   C5  C4   105.76  3.000
 SF9  C5   O5  C2   111.46  3.000
 SF9  H62  C6  H61  106.50  3.000
 SF9  H62  C6  O6   112.04  3.000
 SF9  H61  C6  O6   112.04  3.000
 SF9  H62  C6  C5   109.04  3.000
 SF9  H61  C6  C5   108.15  3.000
 SF9  O6   C6  C5   108.94  3.000
 SF9  HO6  O6  C6   108.79  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
 SF9  chir_01  C2  C3  O2  O5  negativ
 SF9  chir_02  C3  O3  C4  C2  negativ
 SF9  chir_03  C4  O4  C5  C3  negativ
 SF9  chir_04  C5  O5  C4  C6  positiv

