# 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 DTT . '2,3-DIHYDROXY-1,4-DITHIOBUTANE ' non-polymer 18 8 . # data_comp_DTT # 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 DTT S4 S S 0.000 DTT HS2 H HS 0.000 DTT C4 C CH2 0.000 DTT H41 H HCH2 0.000 DTT H42 H HCH2 0.000 DTT C3 C CH1 0.000 DTT H3 H HCH1 0.000 DTT O3 O OH1 0.000 DTT HO3 H HOH1 0.000 DTT C2 C CH1 0.000 DTT H2 H HCH1 0.000 DTT O2 O OH1 0.000 DTT HO2 H HOH1 0.000 DTT C1 C CH2 0.000 DTT H11 H HCH2 0.000 DTT H12 H HCH2 0.000 DTT S1 S S 0.000 DTT HS1 H HS 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 DTT S4 n/a C4 START DTT HS2 S4 . . DTT C4 S4 C3 . DTT H41 C4 . . DTT H42 C4 . . DTT C3 C4 C2 . DTT H3 C3 . . DTT O3 C3 HO3 . DTT HO3 O3 . . DTT C2 C3 C1 . DTT H2 C2 . . DTT O2 C2 HO2 . DTT HO2 O2 . . DTT C1 C2 S1 . DTT H11 C1 . . DTT H12 C1 . . DTT S1 C1 HS1 . DTT HS1 S1 . 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 DTT HS2 S4 coval 0.960 0.020 DTT C4 S4 coval 1.810 0.020 DTT H41 C4 coval 1.090 0.020 DTT H42 C4 coval 1.090 0.020 DTT C3 C4 coval 1.524 0.020 DTT H3 C3 coval 1.090 0.020 DTT O3 C3 coval 1.410 0.020 DTT HO3 O3 coval 0.980 0.020 DTT C2 C3 coval 1.524 0.020 DTT H2 C2 coval 1.090 0.020 DTT O2 C2 coval 1.410 0.020 DTT HO2 O2 coval 0.980 0.020 DTT C1 C2 coval 1.524 0.020 DTT H11 C1 coval 1.090 0.020 DTT H12 C1 coval 1.090 0.020 DTT S1 C1 coval 1.810 0.020 DTT HS1 S1 coval 0.960 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 DTT HS2 S4 C4 90.000 3.000 DTT S4 C4 H41 109.470 3.000 DTT S4 C4 H42 109.470 3.000 DTT S4 C4 C3 112.500 3.000 DTT H41 C4 H42 107.900 3.000 DTT H41 C4 C3 109.470 3.000 DTT H42 C4 C3 109.470 3.000 DTT C4 C3 H3 108.340 3.000 DTT C4 C3 O3 109.470 3.000 DTT C4 C3 C2 111.000 3.000 DTT H3 C3 O3 109.470 3.000 DTT H3 C3 C2 108.340 3.000 DTT O3 C3 C2 109.470 3.000 DTT C3 O3 HO3 109.470 3.000 DTT C3 C2 H2 108.340 3.000 DTT C3 C2 O2 109.470 3.000 DTT C3 C2 C1 111.000 3.000 DTT H2 C2 O2 109.470 3.000 DTT H2 C2 C1 108.340 3.000 DTT O2 C2 C1 109.470 3.000 DTT C2 O2 HO2 109.470 3.000 DTT C2 C1 H11 109.470 3.000 DTT C2 C1 H12 109.470 3.000 DTT C2 C1 S1 112.500 3.000 DTT H11 C1 H12 107.900 3.000 DTT H11 C1 S1 109.470 3.000 DTT H12 C1 S1 109.470 3.000 DTT C1 S1 HS1 90.000 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 DTT var_1 S4 C4 C3 C2 0.000 20.000 3 DTT var_2 C4 C3 O3 HO3 0.000 20.000 1 DTT var_3 C4 C3 C2 C1 0.000 20.000 3 DTT var_4 C3 C2 O2 HO2 0.000 20.000 1 DTT var_5 C3 C2 C1 S1 0.000 20.000 3 DTT var_6 C2 C1 S1 HS1 0.000 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 DTT chir_01 C2 C1 O2 C3 both DTT chir_02 C3 C2 O3 C4 both