# 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 MAN-b-D MAN 'beta_D_mannose ' D-pyranose 24 12 . # data_comp_MAN-b-D # 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 MAN-b-D C1 C CH1 0.000 MAN-b-D H1 H HCH1 0.000 MAN-b-D O1 O OH1 0.000 MAN-b-D HO1 H HOH1 0.000 MAN-b-D C2 C CH1 0.000 MAN-b-D H2 H HCH1 0.000 MAN-b-D O2 O OH1 0.000 MAN-b-D HO2 H HOH1 0.000 MAN-b-D C3 C CH1 0.000 MAN-b-D H3 H HCH1 0.000 MAN-b-D O3 O OH1 0.000 MAN-b-D HO3 H HOH1 0.000 MAN-b-D C4 C CH1 0.000 MAN-b-D H4 H HCH1 0.000 MAN-b-D O4 O OH1 0.000 MAN-b-D HO4 H HOH1 0.000 MAN-b-D C5 C CH1 0.000 MAN-b-D H5 H HCH1 0.000 MAN-b-D C6 C CH2 0.000 MAN-b-D H61 H HCH2 0.000 MAN-b-D H62 H HCH2 0.000 MAN-b-D O6 O OH1 0.000 MAN-b-D HO6 H HOH1 0.000 MAN-b-D O5 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 MAN-b-D C1 n/a C2 START MAN-b-D H1 C1 . . MAN-b-D O1 C1 HO1 . MAN-b-D HO1 O1 . . MAN-b-D C2 C1 C3 . MAN-b-D H2 C2 . . MAN-b-D O2 C2 HO2 . MAN-b-D HO2 O2 . . MAN-b-D C3 C2 C4 . MAN-b-D H3 C3 . . MAN-b-D O3 C3 HO3 . MAN-b-D HO3 O3 . . MAN-b-D C4 C3 C5 . MAN-b-D H4 C4 . . MAN-b-D O4 C4 HO4 . MAN-b-D HO4 O4 . . MAN-b-D C5 C4 O5 . MAN-b-D H5 C5 . . MAN-b-D C6 C5 O6 . MAN-b-D H61 C6 . . MAN-b-D H62 C6 . . MAN-b-D O6 C6 HO6 . MAN-b-D HO6 O6 . . MAN-b-D O5 C5 . END MAN-b-D O5 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 MAN-b-D O1 C1 coval 1.410 0.020 MAN-b-D C2 C1 coval 1.524 0.020 MAN-b-D O2 C2 coval 1.410 0.020 MAN-b-D C3 C2 coval 1.524 0.020 MAN-b-D O3 C3 coval 1.410 0.020 MAN-b-D C4 C3 coval 1.524 0.020 MAN-b-D O4 C4 coval 1.410 0.020 MAN-b-D C5 C4 coval 1.524 0.020 MAN-b-D C6 C5 coval 1.524 0.020 MAN-b-D O6 C6 coval 1.410 0.020 MAN-b-D O5 C5 coval 1.410 0.020 MAN-b-D H1 C1 coval 1.090 0.020 MAN-b-D HO1 O1 coval 0.980 0.020 MAN-b-D H2 C2 coval 1.090 0.020 MAN-b-D HO2 O2 coval 0.980 0.020 MAN-b-D H3 C3 coval 1.090 0.020 MAN-b-D HO3 O3 coval 0.980 0.020 MAN-b-D H4 C4 coval 1.090 0.020 MAN-b-D HO4 O4 coval 0.980 0.020 MAN-b-D H5 C5 coval 1.090 0.020 MAN-b-D H61 C6 coval 1.090 0.020 MAN-b-D H62 C6 coval 1.090 0.020 MAN-b-D HO6 O6 coval 0.980 0.020 MAN-b-D C1 O5 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 MAN-b-D H1 C1 O1 109.470 3.000 MAN-b-D O1 C1 C2 109.470 3.000 MAN-b-D H1 C1 O5 109.470 3.000 MAN-b-D H1 C1 C2 109.470 3.000 MAN-b-D C2 C1 O5 109.470 3.000 MAN-b-D O1 C1 O5 109.470 3.000 MAN-b-D C1 O1 HO1 109.470 3.000 MAN-b-D C1 C2 H2 108.340 3.000 MAN-b-D C1 C2 O2 109.470 3.000 MAN-b-D C1 C2 C3 111.000 3.000 MAN-b-D H2 C2 O2 109.470 3.000 MAN-b-D O2 C2 C3 109.470 3.000 MAN-b-D C2 O2 HO2 109.470 3.000 MAN-b-D C2 C3 H3 108.340 3.000 MAN-b-D C2 C3 O3 109.470 3.000 MAN-b-D C2 C3 C4 111.000 3.000 MAN-b-D H3 C3 O3 109.470 3.000 MAN-b-D O3 C3 C4 109.470 3.000 MAN-b-D C3 O3 HO3 109.470 3.000 MAN-b-D C3 C4 H4 108.340 3.000 MAN-b-D C3 C4 O4 109.470 3.000 MAN-b-D C3 C4 C5 111.000 3.000 MAN-b-D H4 C4 O4 109.470 3.000 MAN-b-D O4 C4 C5 109.470 3.000 MAN-b-D C4 O4 HO4 109.470 3.000 MAN-b-D C4 C5 H5 108.340 3.000 MAN-b-D C4 C5 C6 111.000 3.000 MAN-b-D C4 C5 O5 109.470 3.000 MAN-b-D H5 C5 C6 108.340 3.000 MAN-b-D C6 C5 O5 109.470 3.000 MAN-b-D C5 C6 H61 109.470 3.000 MAN-b-D C5 C6 H62 109.470 3.000 MAN-b-D C5 C6 O6 109.470 3.000 MAN-b-D H61 C6 H62 107.900 3.000 MAN-b-D H62 C6 O6 109.470 3.000 MAN-b-D C6 O6 HO6 109.470 3.000 MAN-b-D C5 O5 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 MAN-b-D var_1 C1 C2 O2 HO2 0.000 20.000 1 MAN-b-D var_2 C1 C2 C3 C4 -55.214 20.000 3 MAN-b-D var_3 C2 C3 O3 HO3 0.000 20.000 1 MAN-b-D var_4 C2 C3 C4 C5 57.978 20.000 3 MAN-b-D var_5 C3 C4 O4 HO4 0.000 20.000 1 MAN-b-D var_6 C3 C4 C5 O5 -60.478 20.000 3 MAN-b-D var_7 C4 C5 C6 O6 -172.061 20.000 3 MAN-b-D var_8 C5 C6 O6 HO6 0.000 20.000 1 MAN-b-D var_9 C4 C5 O5 C1 64.923 20.000 3 MAN-b-D var_10 C2 C1 O1 HO1 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 MAN-b-D chir_01 C5 C4 O5 C6 positiv MAN-b-D chir_02 C4 C3 O4 C5 positiv MAN-b-D chir_03 C3 C2 O3 C4 negativ MAN-b-D chir_04 C2 C1 O2 C3 negativ MAN-b-D chir_05 C1 O1 O5 C2 positiv