# 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 BME . 'BETA-MERCAPTOETHANOL ' non-polymer 10 4 . # data_comp_BME # 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 BME S2 S S 0.000 BME HS2 H HS 0.000 BME C2 C CH2 0.000 BME H21 H HCH2 0.000 BME H22 H HCH2 0.000 BME C1 C CH2 0.000 BME H11 H HCH2 0.000 BME H12 H HCH2 0.000 BME O1 O OH1 0.000 BME HO1 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 BME S2 n/a C2 START BME HS2 S2 . . BME C2 S2 C1 . BME H21 C2 . . BME H22 C2 . . BME C1 C2 O1 . BME H11 C1 . . BME H12 C1 . . BME O1 C1 HO1 . BME HO1 O1 . 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 BME HS2 S2 coval 0.960 0.020 BME C2 S2 coval 1.810 0.020 BME H21 C2 coval 1.090 0.020 BME H22 C2 coval 1.090 0.020 BME C1 C2 coval 1.524 0.020 BME H11 C1 coval 1.090 0.020 BME H12 C1 coval 1.090 0.020 BME O1 C1 coval 1.410 0.020 BME HO1 O1 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 BME HS2 S2 C2 109.500 3.000 BME S2 C2 H21 109.470 3.000 BME S2 C2 H22 109.470 3.000 BME S2 C2 C1 112.500 3.000 BME H21 C2 H22 107.900 3.000 BME H21 C2 C1 109.470 3.000 BME H22 C2 C1 109.470 3.000 BME C2 C1 H11 109.470 3.000 BME C2 C1 H12 109.470 3.000 BME C2 C1 O1 109.470 3.000 BME H11 C1 H12 107.900 3.000 BME H11 C1 O1 109.470 3.000 BME H12 C1 O1 109.470 3.000 BME C1 O1 HO1 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 BME var_1 S2 C2 C1 O1 165.310 20.000 3 BME var_2 C2 C1 O1 HO1 0.000 20.000 1