# 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 FRC FRC 'alpha_fructose ' D-furanose 24 12 . # data_comp_FRC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FRC C2 C CT 0.000 FRC O2 O OH1 0.000 FRC HO2 H HOH1 0.000 FRC C1 C CH2 0.000 FRC H11 H HCH2 0.000 FRC H12 H HCH2 0.000 FRC O1 C OH1 0.000 FRC HO1 H HOH1 0.000 FRC C3 C CH1 0.000 FRC H3 H HCH1 0.000 FRC O3 O OH1 0.000 FRC HO3 H HOH1 0.000 FRC C4 C CH1 0.000 FRC H4 H HCH1 0.000 FRC O44 O OH1 0.000 FRC HO44 H HOH1 0.000 FRC C5 C CH1 0.000 FRC H5 H HCH1 0.000 FRC C6 C CH2 0.000 FRC H61 H HCH2 0.000 FRC H62 H HCH2 0.000 FRC O6 O OH1 0.000 FRC HO6 H HOH1 0.000 FRC O4 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FRC C2 n/a C3 START FRC O2 C2 HO2 . FRC HO2 O2 . . FRC C1 C2 O1 . FRC H11 C1 . . FRC H12 C1 . . FRC O1 C1 HO1 . FRC HO1 O1 . . FRC C3 C2 C4 . FRC H3 C3 . . FRC O3 C3 HO3 . FRC HO3 O3 . . FRC C4 C3 C5 . FRC H4 C4 . . FRC O44 C4 HO44 . FRC HO44 O44 . . FRC C5 C4 O4 . FRC H5 C5 . . FRC C6 C5 O6 . FRC H61 C6 . . FRC H62 C6 . . FRC O6 C6 HO6 . FRC HO6 O6 . . FRC O4 C5 . END FRC O4 C2 . ADD 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 FRC C1 C2 coval 1.524 0.020 FRC O1 C1 coval 1.410 0.020 FRC O2 C2 coval 1.410 0.020 FRC C3 C2 coval 1.524 0.020 FRC O3 C3 coval 1.410 0.020 FRC C4 C3 coval 1.524 0.020 FRC O44 C4 coval 1.410 0.020 FRC C5 C4 coval 1.524 0.020 FRC C6 C5 coval 1.524 0.020 FRC O6 C6 coval 1.410 0.020 FRC O4 C5 coval 1.410 0.020 FRC H11 C1 coval 1.090 0.020 FRC H12 C1 coval 1.090 0.020 FRC HO1 O1 coval 0.980 0.020 FRC HO2 O2 coval 0.980 0.020 FRC H3 C3 coval 1.090 0.020 FRC HO3 O3 coval 0.980 0.020 FRC H4 C4 coval 1.090 0.020 FRC HO44 O44 coval 0.980 0.020 FRC H5 C5 coval 1.090 0.020 FRC H61 C6 coval 1.090 0.020 FRC H62 C6 coval 1.090 0.020 FRC HO6 O6 coval 0.980 0.020 FRC C2 O4 coval 1.410 0.020 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 FRC C2 C1 H11 109.470 3.000 FRC C2 C1 H12 109.470 3.000 FRC C2 C1 O1 109.470 3.000 FRC H11 C1 H12 107.900 3.000 FRC H12 C1 O1 109.470 3.000 FRC C1 O1 HO1 109.470 3.000 FRC O2 C2 C1 109.470 3.000 FRC C1 C2 C3 111.000 3.000 FRC O2 C2 O4 109.470 3.000 FRC C3 C2 O4 109.470 3.000 FRC C2 O2 HO2 109.470 3.000 FRC C2 C3 H3 108.340 3.000 FRC C2 C3 O3 109.470 3.000 FRC C2 C3 C4 111.000 3.000 FRC H3 C3 O3 109.470 3.000 FRC O3 C3 C4 109.470 3.000 FRC C3 O3 HO3 109.470 3.000 FRC C3 C4 H4 108.340 3.000 FRC C3 C4 O44 109.470 3.000 FRC C3 C4 C5 111.000 3.000 FRC H4 C4 O44 109.470 3.000 FRC O44 C4 C5 109.470 3.000 FRC C4 O44 HO44 109.470 3.000 FRC C4 C5 H5 108.340 3.000 FRC C4 C5 C6 111.000 3.000 FRC C4 C5 O4 109.470 3.000 FRC H5 C5 C6 108.340 3.000 FRC C6 C5 O4 109.470 3.000 FRC C5 C6 H61 109.470 3.000 FRC C5 C6 H62 109.470 3.000 FRC C5 C6 O6 109.470 3.000 FRC H61 C6 H62 107.900 3.000 FRC H62 C6 O6 109.470 3.000 FRC C6 O6 HO6 109.470 3.000 FRC C5 O4 C2 111.800 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 FRC var_1 O4 C2 C1 O1 0.000 20.000 1 FRC var_2 C2 C1 O1 HO1 0.000 20.000 1 FRC var_3 C5 O4 C2 C3 -3.094 20.000 1 FRC var_4 O4 C2 O2 HO2 0.000 20.000 1 FRC var_5 O4 C2 C3 C4 -17.702 20.000 1 FRC var_6 C2 C3 O3 HO3 0.000 20.000 1 FRC var_7 C2 C3 C4 C5 29.495 20.000 3 FRC var_8 C3 C4 O44 HO44 0.000 20.000 1 FRC var_9 C3 C4 C5 O4 -33.177 20.000 3 FRC var_10 C4 C5 C6 O6 179.411 20.000 3 FRC var_11 C5 C6 O6 HO6 0.000 20.000 1 FRC var_12 C4 C5 O4 C2 23.359 20.000 3 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 FRC chir_01 C5 C4 O4 C6 positiv FRC chir_02 C4 C3 O44 C5 positiv FRC chir_03 C3 C2 O3 C4 negativ FRC chir_04 C2 C1 O4 C3 positiv