# 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 DCE . '1,2-DICHLOROETHANE(ETHYLENE DICHLORI' non-polymer 8 4 . # data_comp_DCE # 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 DCE CL2 CL CL 0.000 DCE C2 C CH2 0.000 DCE H21 H HCH2 0.000 DCE H22 H HCH2 0.000 DCE C1 C CH2 0.000 DCE H12 H HCH2 0.000 DCE H11 H HCH2 0.000 DCE CL1 CL CL 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 DCE CL2 n/a C2 START DCE C2 CL2 C1 . DCE H21 C2 . . DCE H22 C2 . . DCE C1 C2 CL1 . DCE H12 C1 . . DCE H11 C1 . . DCE CL1 C1 . 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 DCE C2 CL2 coval 1.710 0.020 DCE H21 C2 coval 1.090 0.020 DCE H22 C2 coval 1.090 0.020 DCE C1 C2 coval 1.524 0.020 DCE H12 C1 coval 1.090 0.020 DCE H11 C1 coval 1.090 0.020 DCE CL1 C1 coval 1.710 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 DCE CL2 C2 H21 109.500 3.000 DCE CL2 C2 H22 109.500 3.000 DCE CL2 C2 C1 109.500 3.000 DCE H21 C2 H22 107.900 3.000 DCE H21 C2 C1 109.470 3.000 DCE H22 C2 C1 109.470 3.000 DCE C2 C1 H12 109.470 3.000 DCE C2 C1 H11 109.470 3.000 DCE C2 C1 CL1 109.500 3.000 DCE H12 C1 H11 107.900 3.000 DCE H12 C1 CL1 109.500 3.000 DCE H11 C1 CL1 109.500 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 DCE var_1 CL2 C2 C1 CL1 -84.358 20.000 3