# 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 XLS XLS 'D-Xylose_(open_chain_form) ' D-saccharide 20 10 . # data_comp_XLS # 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 XLS C1 C C1 0.000 XLS H1 H HC1 0.000 XLS O1 O O 0.000 XLS C2 C CH1 0.000 XLS H2 H HCH1 0.000 XLS O2 O OH1 0.000 XLS HO2 H HOH1 0.000 XLS C3 C CH1 0.000 XLS H3 H HCH1 0.000 XLS O3 O OH1 0.000 XLS HO3 H HOH1 0.000 XLS C4 C CH1 0.000 XLS H4 H HCH1 0.000 XLS O4 O OH1 0.000 XLS HO4 H HOH1 0.000 XLS C5 C CH2 0.000 XLS H51 H HCH2 0.000 XLS H52 H HCH2 0.000 XLS O5 O OH1 0.000 XLS HO5 H HOH1 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 XLS C1 n/a C2 START XLS H1 C1 . . XLS O1 C1 . . XLS C2 C1 C3 . XLS H2 C2 . . XLS O2 C2 HO2 . XLS HO2 O2 . . XLS C3 C2 C4 . XLS H3 C3 . . XLS O3 C3 HO3 . XLS HO3 O3 . . XLS C4 C3 C5 . XLS H4 C4 . . XLS O4 C4 HO4 . XLS HO4 O4 . . XLS C5 C4 O5 . XLS H51 C5 . . XLS H52 C5 . . XLS O5 C5 HO5 . XLS HO5 O5 . END 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 XLS C2 C1 coval 1.500 0.020 XLS C3 C2 coval 1.524 0.020 XLS C4 C3 coval 1.524 0.020 XLS C5 C4 coval 1.524 0.020 XLS O1 C1 coval 1.410 0.020 XLS O2 C2 coval 1.410 0.020 XLS O3 C3 coval 1.410 0.020 XLS O4 C4 coval 1.410 0.020 XLS O5 C5 coval 1.410 0.020 XLS H1 C1 coval 1.090 0.020 XLS H2 C2 coval 1.090 0.020 XLS H3 C3 coval 1.090 0.020 XLS H4 C4 coval 1.090 0.020 XLS H51 C5 coval 1.090 0.020 XLS H52 C5 coval 1.090 0.020 XLS HO2 O2 coval 0.980 0.020 XLS HO3 O3 coval 0.980 0.020 XLS HO4 O4 coval 0.980 0.020 XLS HO5 O5 coval 0.980 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 XLS H1 C1 O1 120.000 3.000 XLS O1 C1 C2 120.000 3.000 XLS C1 C2 H2 108.810 3.000 XLS C1 C2 O2 109.470 3.000 XLS C1 C2 C3 109.470 3.000 XLS H2 C2 O2 109.470 3.000 XLS O2 C2 C3 109.470 3.000 XLS C2 C3 H3 108.340 3.000 XLS C2 C3 O3 109.470 3.000 XLS C2 C3 C4 111.000 3.000 XLS H3 C3 O3 109.470 3.000 XLS O3 C3 C4 109.470 3.000 XLS C3 C4 H4 108.340 3.000 XLS C3 C4 O4 109.470 3.000 XLS C3 C4 C5 111.000 3.000 XLS H4 C4 O4 109.470 3.000 XLS O4 C4 C5 109.470 3.000 XLS C4 C5 H51 109.470 3.000 XLS C4 C5 H52 109.470 3.000 XLS C4 C5 O5 109.470 3.000 XLS H51 C5 H52 107.900 3.000 XLS H52 C5 O5 109.470 3.000 XLS C2 O2 HO2 109.470 3.000 XLS C3 O3 HO3 109.470 3.000 XLS C4 O4 HO4 109.470 3.000 XLS C5 O5 HO5 109.470 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 XLS var_1 C1 C2 C3 C4 -160.000 20.000 1 XLS var_2 C2 C3 C4 C5 160.000 20.000 1 XLS var_3 C3 C4 C5 O5 -50.000 20.000 1 XLS var_4 C1 C2 O2 HO2 0.000 20.000 1 XLS var_5 C2 C3 O3 HO3 0.000 20.000 1 XLS var_6 C3 C4 O4 HO4 0.000 20.000 1 XLS var_7 C4 C5 O5 HO5 0.000 20.000 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 XLS chir_01 C2 C1 O2 C3 positiv XLS chir_02 C3 C2 O3 C4 negativ XLS chir_03 C4 C3 O4 C5 positiv