# 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 LAT LAT 'LACTOSE ' D-saccharide 45 23 . # data_comp_LAT # 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 LAT C1, C CH1 0.000 LAT H1, H HCH1 0.000 LAT O1, O OH1 0.000 LAT HO1, H HOH1 0.000 LAT C2, C CH1 0.000 LAT H2, H HCH1 0.000 LAT O2, O OH1 0.000 LAT HO2, H HOH1 0.000 LAT C3, C CH1 0.000 LAT H3, H HCH1 0.000 LAT O3, O OH1 0.000 LAT HO3, H HOH1 0.000 LAT C4, C CH1 0.000 LAT H4, H HCH1 0.000 LAT C5, C CH1 0.000 LAT H5, H HCH1 0.000 LAT C6, C CH2 0.000 LAT H6,1 H HCH2 0.000 LAT H6,2 H HCH2 0.000 LAT O6, O OH1 0.000 LAT HO6, H HOH1 0.000 LAT O5, O O2 0.000 LAT C1 C CH1 0.000 LAT H1 H HCH1 0.000 LAT O1 O OH1 0.000 LAT C2 C CH1 0.000 LAT H2 H HCH1 0.000 LAT O2 O OH1 0.000 LAT HO2 H HOH1 0.000 LAT C3 C CH1 0.000 LAT H3 H HCH1 0.000 LAT O3 O OH1 0.000 LAT HO3 H HOH1 0.000 LAT C4 C CH1 0.000 LAT H4 H HCH1 0.000 LAT O4 O OH1 0.000 LAT HO4 H HOH1 0.000 LAT C5 C CH1 0.000 LAT H5 H HCH1 0.000 LAT C6 C CH2 0.000 LAT H61 H HCH2 0.000 LAT H62 H HCH2 0.000 LAT O6 O OH1 0.000 LAT HO6 H HOH1 0.000 LAT 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 LAT C1, n/a C2, START LAT H1, C1, . . LAT O1, C1, HO1, . LAT HO1, O1, . . LAT C2, C1, C3, . LAT H2, C2, . . LAT O2, C2, HO2, . LAT HO2, O2, . . LAT C3, C2, C4, . LAT H3, C3, . . LAT O3, C3, HO3, . LAT HO3, O3, . . LAT C4, C3, O1 . LAT H4, C4, . . LAT C5, C4, O5, . LAT H5, C5, . . LAT C6, C5, O6, . LAT H6,1 C6, . . LAT H6,2 C6, . . LAT O6, C6, HO6, . LAT HO6, O6, . . LAT O5, C5, . . LAT C1 O1 C2 . LAT H1 C1 . . LAT O1 C4, C1 . LAT C2 C1 C3 . LAT H2 C2 . . LAT O2 C2 HO2 . LAT HO2 O2 . . LAT C3 C2 C4 . LAT H3 C3 . . LAT O3 C3 HO3 . LAT HO3 O3 . . LAT C4 C3 C5 . LAT H4 C4 . . LAT O4 C4 HO4 . LAT HO4 O4 . . LAT C5 C4 O5 . LAT H5 C5 . . LAT C6 C5 O6 . LAT H61 C6 . . LAT H62 C6 . . LAT O6 C6 HO6 . LAT HO6 O6 . . LAT O5 C5 . END LAT O5, C1, . ADD LAT 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 LAT O1, C1, coval 1.410 0.020 LAT C2, C1, coval 1.524 0.020 LAT O2, C2, coval 1.410 0.020 LAT C3, C2, coval 1.524 0.020 LAT O3, C3, coval 1.410 0.020 LAT C4, C3, coval 1.524 0.020 LAT C5, C4, coval 1.524 0.020 LAT C6, C5, coval 1.524 0.020 LAT O6, C6, coval 1.410 0.020 LAT O5, C5, coval 1.410 0.020 LAT O5, C1, coval 1.410 0.020 LAT H1, C1, coval 1.090 0.020 LAT HO1, O1, coval 0.980 0.020 LAT H2, C2, coval 1.090 0.020 LAT HO2, O2, coval 0.980 0.020 LAT H3, C3, coval 1.090 0.020 LAT HO3, O3, coval 0.980 0.020 LAT H4, C4, coval 1.090 0.020 LAT H5, C5, coval 1.090 0.020 LAT H6,1 C6, coval 1.090 0.020 LAT H6,2 C6, coval 1.090 0.020 LAT HO6, O6, coval 0.980 0.020 LAT O1 C4, coval 1.410 0.020 LAT C1 O5 coval 1.410 0.020 LAT O1 C1 coval 1.410 0.020 LAT C2 C1 coval 1.524 0.020 LAT O2 C2 coval 1.410 0.020 LAT C3 C2 coval 1.524 0.020 LAT O3 C3 coval 1.410 0.020 LAT C4 C3 coval 1.524 0.020 LAT O4 C4 coval 1.410 0.020 LAT C5 C4 coval 1.524 0.020 LAT C6 C5 coval 1.524 0.020 LAT O6 C6 coval 1.410 0.020 LAT O5 C5 coval 1.410 0.020 LAT H1 C1 coval 1.090 0.020 LAT H2 C2 coval 1.090 0.020 LAT HO2 O2 coval 0.980 0.020 LAT H3 C3 coval 1.090 0.020 LAT HO3 O3 coval 0.980 0.020 LAT H4 C4 coval 1.090 0.020 LAT HO4 O4 coval 0.980 0.020 LAT H5 C5 coval 1.090 0.020 LAT H61 C6 coval 1.090 0.020 LAT H62 C6 coval 1.090 0.020 LAT HO6 O6 coval 0.980 0.020 LAT 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 LAT H1, C1, O1, 109.470 3.000 LAT O1, C1, C2, 109.470 3.000 LAT H1, C1, O5, 109.470 3.000 LAT C2, C1, O5, 109.470 3.000 LAT O1, C1, O5, 109.470 3.000 LAT H1, C1, C2, 109.470 3.000 LAT C1, O1, HO1, 109.470 3.000 LAT C1, C2, H2, 108.340 3.000 LAT C1, C2, O2, 109.470 3.000 LAT C1, C2, C3, 111.000 3.000 LAT H2, C2, O2, 109.470 3.000 LAT O2, C2, C3, 109.470 3.000 LAT C2, O2, HO2, 109.470 3.000 LAT C2, C3, H3, 108.340 3.000 LAT C2, C3, O3, 109.470 3.000 LAT C2, C3, C4, 111.000 3.000 LAT H3, C3, O3, 109.470 3.000 LAT O3, C3, C4, 109.470 3.000 LAT C3, O3, HO3, 109.470 3.000 LAT C3, C4, H4, 108.340 3.000 LAT C3, C4, C5, 111.000 3.000 LAT C4, C5, H5, 108.340 3.000 LAT C4, C5, C6, 111.000 3.000 LAT C4, C5, O5, 109.470 3.000 LAT H5, C5, C6, 108.340 3.000 LAT C6, C5, O5, 109.470 3.000 LAT C5, C6, H6,1 109.470 3.000 LAT C5, C6, H6,2 109.470 3.000 LAT C5, C6, O6, 109.470 3.000 LAT H6,1 C6, H6,2 107.900 3.000 LAT H6,2 C6, O6, 109.470 3.000 LAT C6, O6, HO6, 109.470 3.000 LAT C5, O5, C1, 111.800 3.000 LAT O1 C4, C5, 109.470 3.000 LAT C4, O1 C1 117.000 3.000 LAT H4, C4, O1 109.470 3.000 LAT C3, C4, O1 109.470 3.000 LAT H1 C1 O1 109.470 3.000 LAT O1 C1 C2 109.470 3.000 LAT H1 C1 O5 109.470 3.000 LAT C2 C1 O5 109.470 3.000 LAT O1 C1 O5 109.470 3.000 LAT H1 C1 C2 109.470 3.000 LAT C1 C2 H2 108.340 3.000 LAT C1 C2 O2 109.470 3.000 LAT C1 C2 C3 111.000 3.000 LAT H2 C2 O2 109.470 3.000 LAT O2 C2 C3 109.470 3.000 LAT C2 O2 HO2 109.470 3.000 LAT C2 C3 H3 108.340 3.000 LAT C2 C3 O3 109.470 3.000 LAT C2 C3 C4 111.000 3.000 LAT H3 C3 O3 109.470 3.000 LAT O3 C3 C4 109.470 3.000 LAT C3 O3 HO3 109.470 3.000 LAT C3 C4 H4 108.340 3.000 LAT C3 C4 O4 109.470 3.000 LAT C3 C4 C5 111.000 3.000 LAT H4 C4 O4 109.470 3.000 LAT O4 C4 C5 109.470 3.000 LAT C4 O4 HO4 109.470 3.000 LAT C4 C5 H5 108.340 3.000 LAT C4 C5 C6 111.000 3.000 LAT C4 C5 O5 109.470 3.000 LAT H5 C5 C6 108.340 3.000 LAT C6 C5 O5 109.470 3.000 LAT C5 C6 H61 109.470 3.000 LAT C5 C6 H62 109.470 3.000 LAT C5 C6 O6 109.470 3.000 LAT H61 C6 H62 107.900 3.000 LAT H62 C6 O6 109.470 3.000 LAT C6 O6 HO6 109.470 3.000 LAT 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 LAT var_1 C1, C2, O2, HO2, -66.000 20.000 1 LAT var_2 C1, C2, C3, C4, -50.095 20.000 3 LAT var_3 C2, C3, O3, HO3, 64.000 20.000 1 LAT var_4 C2, C3, C4, O1 173.000 20.000 3 LAT var_5 C3, C4, O1 C1 101.000 20.000 3 LAT var_6 C3, C4, C5, O5, -55.000 20.000 3 LAT var_7 C4, C5, C6, O6, -167.000 20.000 3 LAT var_8 C5, C6, O6, HO6, 137.000 20.000 1 LAT var_9 C4, C5, O5, C1, 56.691 20.000 3 LAT var_10 C2, C1, O1, HO1, -69.000 20.000 1 LAT var_11 C4, O1 C1 C2 -135.000 20.000 3 LAT var_12 O1, C1 C2 C3 -82.000 20.000 3 LAT var_13 C1 C2 O2 HO2 -50.000 20.000 1 LAT var_14 C1 C2 C3 C4 -57.157 20.000 3 LAT var_15 C2 C3 O3 HO3 -60.000 20.000 1 LAT var_16 C2 C3 C4 C5 54.000 20.000 3 LAT var_17 C3 C4 O4 HO4 164.000 20.000 1 LAT var_18 C3 C4 C5 O5 -53.000 20.000 3 LAT var_19 C4 C5 C6 O6 180.000 20.000 3 LAT var_20 C5 C6 O6 HO6 -129.000 20.000 1 LAT var_21 C4 C5 O5 C1 56.000 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 LAT chir_01 C5, C4, O5, C6, positiv LAT chir_02 C4, C3, O1 C5, positiv LAT chir_03 C3, C2, O3, C4, negativ LAT chir_04 C2, C1, O2, C3, positiv LAT chir_05 C1, O1, O5, C2, negativ LAT chir_06 C5 C4 O5 C6 positiv LAT chir_07 C4 C3 O4 C5 negativ LAT chir_08 C3 C2 O3 C4 negativ LAT chir_09 C2 C1 O2 C3 positiv LAT chir_10 C1 O1 O5 C2 positiv