# 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 DGX DGX 'DIGOXIN ' non-polymer 119 55 M # data_comp_DGX # 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 DGX C1 C . 0.000 DGX C2 C . 0.000 DGX C3 C . 0.000 DGX O3 O . 0.000 DGX C4 C . 0.000 DGX C5 C . 0.000 DGX C6 C . 0.000 DGX C7 C . 0.000 DGX C8 C . 0.000 DGX C9 C . 0.000 DGX C10 C . 0.000 DGX C11 C . 0.000 DGX C12 C . 0.000 DGX O12 O . 0.000 DGX C13 C . 0.000 DGX C14 C . 0.000 DGX O14 O . 0.000 DGX C15 C . 0.000 DGX C16 C . 0.000 DGX C17 C . 0.000 DGX C18 C . 0.000 DGX C19 C . 0.000 DGX C20 C . 0.000 DGX C21 C . 0.000 DGX O21 O . 0.000 DGX C22 C . 0.000 DGX C23 C . 0.000 DGX O23 O . 0.000 DGX C1X C . 0.000 DGX C2X C . 0.000 DGX C3X C . 0.000 DGX O3X O . 0.000 DGX C4X C . 0.000 DGX O4X O . 0.000 DGX C5X C . 0.000 DGX O5X O . 0.000 DGX C6X C . 0.000 DGX C1Y C . 0.000 DGX C2Y C . 0.000 DGX C3Y C . 0.000 DGX O3Y O . 0.000 DGX C4Y C . 0.000 DGX O4Y O . 0.000 DGX C5Y C . 0.000 DGX O5Y O . 0.000 DGX C6Y C . 0.000 DGX C1Z C . 0.000 DGX C2Z C . 0.000 DGX C3Z C . 0.000 DGX O3Z O . 0.000 DGX C4Z C . 0.000 DGX O4Z O . 0.000 DGX C5Z C . 0.000 DGX O5Z O . 0.000 DGX C6Z C . 0.000 DGX H11 H . 0.000 DGX H12 H . 0.000 DGX H21 H . 0.000 DGX H22 H . 0.000 DGX H3 H . 0.000 DGX H41 H . 0.000 DGX H42 H . 0.000 DGX H5 H . 0.000 DGX H61 H . 0.000 DGX H62 H . 0.000 DGX H71 H . 0.000 DGX H72 H . 0.000 DGX H8 H . 0.000 DGX H9 H . 0.000 DGX H111 H . 0.000 DGX H112 H . 0.000 DGX H_12 H . 0.000 DGX HO12 H . 0.000 DGX HO14 H . 0.000 DGX H151 H . 0.000 DGX H152 H . 0.000 DGX H161 H . 0.000 DGX H162 H . 0.000 DGX H17 H . 0.000 DGX H181 H . 0.000 DGX H182 H . 0.000 DGX H183 H . 0.000 DGX H191 H . 0.000 DGX H192 H . 0.000 DGX H193 H . 0.000 DGX H211 H . 0.000 DGX H212 H . 0.000 DGX H_22 H . 0.000 DGX H1X H . 0.000 DGX H2X1 H . 0.000 DGX H2X2 H . 0.000 DGX H3X H . 0.000 DGX HOX3 H . 0.000 DGX H4X H . 0.000 DGX H5X H . 0.000 DGX H6X1 H . 0.000 DGX H6X2 H . 0.000 DGX H6X3 H . 0.000 DGX H1Y H . 0.000 DGX H2Y1 H . 0.000 DGX H2Y2 H . 0.000 DGX H3Y H . 0.000 DGX HOY3 H . 0.000 DGX H4Y H . 0.000 DGX H5Y H . 0.000 DGX H6Y1 H . 0.000 DGX H6Y2 H . 0.000 DGX H6Y3 H . 0.000 DGX H1Z H . 0.000 DGX H2Z1 H . 0.000 DGX H2Z2 H . 0.000 DGX H3Z H . 0.000 DGX HOZ3 H . 0.000 DGX H4Z H . 0.000 DGX HOZ4 H . 0.000 DGX H5Z H . 0.000 DGX H6Z1 H . 0.000 DGX H6Z2 H . 0.000 DGX H6Z3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DGX C1 C2 single DGX C1 C10 single DGX C1 H11 single DGX C1 H12 single DGX C2 C3 single DGX C2 H21 single DGX C2 H22 single DGX C3 C4 single DGX C3 O3 single DGX C3 H3 single DGX O3 C1X single DGX C4 C5 single DGX C4 H41 single DGX C4 H42 single DGX C5 C6 single DGX C5 C10 single DGX C5 H5 single DGX C6 C7 single DGX C6 H61 single DGX C6 H62 single DGX C7 C8 single DGX C7 H71 single DGX C7 H72 single DGX C8 C9 single DGX C8 C14 single DGX C8 H8 single DGX C9 C10 single DGX C9 C11 single DGX C9 H9 single DGX C10 C19 single DGX C11 C12 single DGX C11 H111 single DGX C11 H112 single DGX C12 C13 single DGX C12 O12 single DGX C12 H_12 single DGX O12 HO12 single DGX C13 C14 single DGX C13 C17 single DGX C13 C18 single DGX C14 C15 single DGX C14 O14 single DGX O14 HO14 single DGX C15 C16 single DGX C15 H151 single DGX C15 H152 single DGX C16 C17 single DGX C16 H161 single DGX C16 H162 single DGX C17 C20 single DGX C17 H17 single DGX C18 H181 single DGX C18 H182 single DGX C18 H183 single DGX C19 H191 single DGX C19 H192 single DGX C19 H193 single DGX C20 C21 single DGX C20 C22 double DGX C21 O21 single DGX C21 H211 single DGX C21 H212 single DGX O21 C23 single DGX C22 C23 single DGX C22 H_22 single DGX C23 O23 double DGX C1X C2X single DGX C1X O5X single DGX C1X H1X single DGX C2X C3X single DGX C2X H2X1 single DGX C2X H2X2 single DGX C3X C4X single DGX C3X O3X single DGX C3X H3X single DGX O3X HOX3 single DGX C4X C5X single DGX C4X O4X single DGX C4X H4X single DGX O4X C1Y single DGX C5X C6X single DGX C5X O5X single DGX C5X H5X single DGX C6X H6X1 single DGX C6X H6X2 single DGX C6X H6X3 single DGX C1Y C2Y single DGX C1Y O5Y single DGX C1Y H1Y single DGX C2Y C3Y single DGX C2Y H2Y1 single DGX C2Y H2Y2 single DGX C3Y C4Y single DGX C3Y O3Y single DGX C3Y H3Y single DGX O3Y HOY3 single DGX C4Y C5Y single DGX C4Y O4Y single DGX C4Y H4Y single DGX O4Y C1Z single DGX C5Y C6Y single DGX C5Y O5Y single DGX C5Y H5Y single DGX C6Y H6Y1 single DGX C6Y H6Y2 single DGX C6Y H6Y3 single DGX C1Z C2Z single DGX C1Z O5Z single DGX C1Z H1Z single DGX C2Z C3Z single DGX C2Z H2Z1 single DGX C2Z H2Z2 single DGX C3Z C4Z single DGX C3Z O3Z single DGX C3Z H3Z single DGX O3Z HOZ3 single DGX C4Z C5Z single DGX C4Z O4Z single DGX C4Z H4Z single DGX O4Z HOZ4 single DGX C5Z C6Z single DGX C5Z O5Z single DGX C5Z H5Z single DGX C6Z H6Z1 single DGX C6Z H6Z2 single DGX C6Z H6Z3 single