# 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 XYL XYL 'xylose ' D-furanose 20 10 . # data_comp_XYL # 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 XYL C1 C CH1 0.000 XYL H1 H HCH1 0.000 XYL O1 O OH1 0.000 XYL HO1 H HOH1 0.000 XYL C2 C CH1 0.000 XYL H2 H HCH1 0.000 XYL O2 O OH1 0.000 XYL HO2 H HOH1 0.000 XYL C3 C CH1 0.000 XYL H3 H HCH1 0.000 XYL O3 O OH1 0.000 XYL HO3 H HOH1 0.000 XYL C4 C CH1 0.000 XYL H4 H HCH1 0.000 XYL C5 C CH2 0.000 XYL H51 H HCH2 0.000 XYL H52 H HCH2 0.000 XYL O5 O OH1 0.000 XYL HO5 H HOH1 0.000 XYL 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 XYL C1 n/a C2 START XYL H1 C1 . . XYL O1 C1 HO1 . XYL HO1 O1 . . XYL C2 C1 C3 . XYL H2 C2 . . XYL O2 C2 HO2 . XYL HO2 O2 . . XYL C3 C2 C4 . XYL H3 C3 . . XYL O3 C3 HO3 . XYL HO3 O3 . . XYL C4 C3 O4 . XYL H4 C4 . . XYL C5 C4 O5 . XYL H51 C5 . . XYL H52 C5 . . XYL O5 C5 HO5 . XYL HO5 O5 . . XYL O4 C4 . END XYL O4 C1 . 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 XYL O1 C1 coval 1.410 0.020 XYL C2 C1 coval 1.524 0.020 XYL O2 C2 coval 1.410 0.020 XYL C3 C2 coval 1.524 0.020 XYL O3 C3 coval 1.410 0.020 XYL C4 C3 coval 1.524 0.020 XYL C5 C4 coval 1.524 0.020 XYL O5 C5 coval 1.410 0.020 XYL O4 C4 coval 1.410 0.020 XYL H1 C1 coval 1.090 0.020 XYL HO1 O1 coval 0.980 0.020 XYL H2 C2 coval 1.090 0.020 XYL HO2 O2 coval 0.980 0.020 XYL H3 C3 coval 1.090 0.020 XYL HO3 O3 coval 0.980 0.020 XYL H4 C4 coval 1.090 0.020 XYL H51 C5 coval 1.090 0.020 XYL H52 C5 coval 1.090 0.020 XYL HO5 O5 coval 0.980 0.020 XYL C1 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 XYL H1 C1 O1 109.470 3.000 XYL O1 C1 C2 109.470 3.000 XYL H1 C1 O4 109.470 3.000 XYL C2 C1 O4 109.470 3.000 XYL C1 O1 HO1 109.470 3.000 XYL C1 C2 H2 108.340 3.000 XYL C1 C2 O2 109.470 3.000 XYL C1 C2 C3 111.000 3.000 XYL H2 C2 O2 109.470 3.000 XYL O2 C2 C3 109.470 3.000 XYL C2 O2 HO2 109.470 3.000 XYL C2 C3 H3 108.340 3.000 XYL C2 C3 O3 109.470 3.000 XYL C2 C3 C4 111.000 3.000 XYL H3 C3 O3 109.470 3.000 XYL O3 C3 C4 109.470 3.000 XYL C3 O3 HO3 109.470 3.000 XYL C3 C4 H4 108.340 3.000 XYL C3 C4 C5 111.000 3.000 XYL C3 C4 O4 109.470 3.000 XYL H4 C4 C5 108.340 3.000 XYL C5 C4 O4 109.470 3.000 XYL C4 C5 H51 109.470 3.000 XYL C4 C5 H52 109.470 3.000 XYL C4 C5 O5 109.470 3.000 XYL H51 C5 H52 107.900 3.000 XYL H52 C5 O5 109.470 3.000 XYL C5 O5 HO5 109.470 3.000 XYL C4 O4 C1 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 XYL var_1 C4 O4 C1 C2 64.968 20.000 3 XYL var_2 O4 C1 O1 HO1 0.000 20.000 1 XYL var_3 O4 C1 C2 C3 -47.661 20.000 3 XYL var_4 C1 C2 O2 HO2 0.000 20.000 1 XYL var_5 C1 C2 C3 C4 -174.654 20.000 3 XYL var_6 C2 C3 O3 HO3 0.000 20.000 1 XYL var_7 C2 C3 C4 O4 -82.568 20.000 3 XYL var_8 C3 C4 C5 O5 -46.730 20.000 3 XYL var_9 C4 C5 O5 HO5 0.000 20.000 1 XYL var_10 C3 C4 O4 C1 31.632 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 XYL chir_01 C3 C2 O3 C4 negativ XYL chir_02 C4 C3 O4 C5 positiv XYL chir_03 C2 C1 O2 C3 positiv XYL chir_04 C1 O1 O4 C2 positiv