# 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 BDA BDA '4-METHYLBENZYL-N-BIS[DAUNOMYCIN] ' non-polymer 148 84 M # data_comp_BDA # 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 BDA C1 C . 0.000 BDA C1* C . 0.000 BDA C10 C . 0.000 BDA C11 C . 0.000 BDA C12 C . 0.000 BDA C13 C . 0.000 BDA C14 C . 0.000 BDA C15 C . 0.000 BDA C16 C . 0.000 BDA C17 C . 0.000 BDA C18 C . 0.000 BDA C19 C . 0.000 BDA C2 C . 0.000 BDA C2* C . 0.000 BDA C20 C . 0.000 BDA C21 C . 0.000 BDA C3 C . 0.000 BDA C3* C . 0.000 BDA C4 C . 0.000 BDA C4* C . 0.000 BDA C5 C . 0.000 BDA C5* C . 0.000 BDA C6 C . 0.000 BDA C6* C . 0.000 BDA C7 C . 0.000 BDA C7* C . 0.000 BDA C8 C . 0.000 BDA C8* C . 0.000 BDA C9 C . 0.000 BDA C9A C . 0.000 BDA C9B C . 0.000 BDA N3* N . 0.000 BDA O10 O . 0.000 BDA O12 O . 0.000 BDA O13 O . 0.000 BDA O17 O . 0.000 BDA O19 O . 0.000 BDA O4 O . 0.000 BDA O4* O . 0.000 BDA O5* O . 0.000 BDA O6 O . 0.000 BDA O8 O . 0.000 BDA 'C1'' C . 0.000 BDA 'C1*'' C . 0.000 BDA 'C10'' C . 0.000 BDA 'C11'' C . 0.000 BDA 'C12'' C . 0.000 BDA 'C13'' C . 0.000 BDA 'C14'' C . 0.000 BDA 'C15'' C . 0.000 BDA 'C16'' C . 0.000 BDA 'C17'' C . 0.000 BDA 'C18'' C . 0.000 BDA 'C19'' C . 0.000 BDA 'C2'' C . 0.000 BDA 'C2*'' C . 0.000 BDA 'C20'' C . 0.000 BDA 'C21'' C . 0.000 BDA 'C3'' C . 0.000 BDA 'C3*'' C . 0.000 BDA 'C4'' C . 0.000 BDA 'C4*'' C . 0.000 BDA 'C5'' C . 0.000 BDA 'C5*'' C . 0.000 BDA 'C6'' C . 0.000 BDA 'C6*'' C . 0.000 BDA 'C7'' C . 0.000 BDA 'C7*'' C . 0.000 BDA 'C8'' C . 0.000 BDA 'C8*'' C . 0.000 BDA 'C9'' C . 0.000 BDA 'C9A'' C . 0.000 BDA 'C9B'' C . 0.000 BDA 'N3*'' N . 0.000 BDA 'O10'' O . 0.000 BDA 'O12'' O . 0.000 BDA 'O13'' O . 0.000 BDA 'O17'' O . 0.000 BDA 'O19'' O . 0.000 BDA 'O4'' O . 0.000 BDA 'O4*'' O . 0.000 BDA 'O5*'' O . 0.000 BDA 'O6'' O . 0.000 BDA 'O8'' O . 0.000 BDA 'H1'' H . 0.000 BDA 'H1*'' H . 0.000 BDA 'H10'' H . 0.000 BDA 'H2'' H . 0.000 BDA 'H3'' H . 0.000 BDA 'H3*'' H . 0.000 BDA 'H4*'' H . 0.000 BDA 'H5*'' H . 0.000 BDA 'H9A'' H . 0.000 BDA 'H9B'' H . 0.000 BDA 'HN*'' H . 0.000 BDA 'HO4'' H . 0.000 BDA 'HO8'' H . 0.000 BDA H1 H . 0.000 BDA H1* H . 0.000 BDA H10 H . 0.000 BDA H2 H . 0.000 BDA H3 H . 0.000 BDA H3* H . 0.000 BDA H4* H . 0.000 BDA H5* H . 0.000 BDA H9A H . 0.000 BDA H9B H . 0.000 BDA HN* H . 0.000 BDA HO8 H . 0.000 BDA HO4* H . 0.000 BDA H111 H . 0.000 BDA H141 H . 0.000 BDA H151 H . 0.000 BDA 'H2'1' H . 0.000 BDA H2*1 H . 0.000 BDA H211 H . 0.000 BDA 'H6'1' H . 0.000 BDA H6*1 H . 0.000 BDA 'H7'1' H . 0.000 BDA H7*1 H . 0.000 BDA 'HI'1' H . 0.000 BDA 'HJ'1' H . 0.000 BDA 'HK'1' H . 0.000 BDA 'HL'1' H . 0.000 BDA H112 H . 0.000 BDA H142 H . 0.000 BDA H152 H . 0.000 BDA 'H2'2' H . 0.000 BDA H2*2 H . 0.000 BDA H212 H . 0.000 BDA 'H6'2' H . 0.000 BDA H6*2 H . 0.000 BDA 'H7'2' H . 0.000 BDA H7*2 H . 0.000 BDA 'HI'2' H . 0.000 BDA 'HJ'2' H . 0.000 BDA 'HK'2' H . 0.000 BDA 'HL'2' H . 0.000 BDA 'HO'2' H . 0.000 BDA HO12 H . 0.000 BDA H143 H . 0.000 BDA H213 H . 0.000 BDA 'H6'3' H . 0.000 BDA H6*3 H . 0.000 BDA 'HI'3' H . 0.000 BDA 'HK'3' H . 0.000 BDA 'HO'7' H . 0.000 BDA H17 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 BDA C1 C2 double BDA C1 C20 single BDA C1 H1 single BDA C1* C2* single BDA C1* O5* single BDA C1* O10 single BDA C1* H1* single BDA C10 C11 single BDA C10 C9 single BDA C10 O10 single BDA C10 H10 single BDA C11 C12 single BDA C11 H111 single BDA C11 H112 single BDA C12 C15 single BDA C12 O12 single BDA C12 C13 single BDA C13 C14 single BDA C13 O13 double BDA C14 H141 single BDA C14 H142 single BDA C14 H143 single BDA C15 C16 single BDA C15 H151 single BDA C15 H152 single BDA C16 C17 double BDA C16 C9 single BDA C17 C18 single BDA C17 O17 single BDA C18 C19 single BDA C18 C7 double BDA C19 C20 single BDA C19 O19 double BDA C2 C3 single BDA C2 H2 single BDA C2* C3* single BDA C2* H2*1 single BDA C2* H2*2 single BDA C20 C5 double BDA C21 O4 single BDA C21 H211 single BDA C21 H212 single BDA C21 H213 single BDA C3 C4 double BDA C3 H3 single BDA C3* C4* single BDA C3* N3* single BDA C3* H3* single BDA C4 C5 single BDA C4 O4 single BDA C4* C5* single BDA C4* O4* single BDA C4* H4* single BDA C5 C6 single BDA C5* C6* single BDA C5* O5* single BDA C5* H5* single BDA C6 C7 single BDA C6 O6 double BDA C6* H6*1 single BDA C6* H6*2 single BDA C6* H6*3 single BDA C7 C8 single BDA C7* C8* single BDA C7* N3* single BDA C7* H7*1 single BDA C7* H7*2 single BDA C8 C9 double BDA C8 O8 single BDA C8* C9A double BDA C8* C9B single BDA C9A 'C9A'' single BDA C9A H9A single BDA C9B 'C9B'' double BDA C9B H9B single BDA N3* HN* single BDA O12 HO12 single BDA O17 H17 single BDA O4* HO4* single BDA O8 HO8 single BDA 'C1'' 'C2'' double BDA 'C1'' 'C20'' single BDA 'C1'' 'H1'' single BDA 'C1*'' 'C2*'' single BDA 'C1*'' 'O5*'' single BDA 'C1*'' 'O10'' single BDA 'C1*'' 'H1*'' single BDA 'C10'' 'C11'' single BDA 'C10'' 'C9'' single BDA 'C10'' 'O10'' single BDA 'C10'' 'H10'' single BDA 'C11'' 'C12'' single BDA 'C11'' 'HL'1' single BDA 'C11'' 'HL'2' single BDA 'C12'' 'C15'' single BDA 'C12'' 'O12'' single BDA 'C12'' 'C13'' single BDA 'C13'' 'C14'' single BDA 'C13'' 'O13'' double BDA 'C14'' 'HK'1' single BDA 'C14'' 'HK'2' single BDA 'C14'' 'HK'3' single BDA 'C15'' 'C16'' single BDA 'C15'' 'HJ'1' single BDA 'C15'' 'HJ'2' single BDA 'C16'' 'C17'' double BDA 'C16'' 'C9'' single BDA 'C17'' 'C18'' single BDA 'C17'' 'O17'' single BDA 'C18'' 'C19'' single BDA 'C18'' 'C7'' double BDA 'C19'' 'C20'' single BDA 'C19'' 'O19'' double BDA 'C2'' 'C3'' single BDA 'C2'' 'H2'' single BDA 'C2*'' 'C3*'' single BDA 'C2*'' 'H2'1' single BDA 'C2*'' 'H2'2' single BDA 'C20'' 'C5'' double BDA 'C21'' 'O4'' single BDA 'C21'' 'HI'1' single BDA 'C21'' 'HI'2' single BDA 'C21'' 'HI'3' single BDA 'C3'' 'C4'' double BDA 'C3'' 'H3'' single BDA 'C3*'' 'C4*'' single BDA 'C3*'' 'N3*'' single BDA 'C3*'' 'H3*'' single BDA 'C4'' 'C5'' single BDA 'C4'' 'O4'' single BDA 'C4*'' 'C5*'' single BDA 'C4*'' 'O4*'' single BDA 'C4*'' 'H4*'' single BDA 'C5'' 'C6'' single BDA 'C5*'' 'C6*'' single BDA 'C5*'' 'O5*'' single BDA 'C5*'' 'H5*'' single BDA 'C6'' 'C7'' single BDA 'C6'' 'O6'' double BDA 'C6*'' 'H6'1' single BDA 'C6*'' 'H6'2' single BDA 'C6*'' 'H6'3' single BDA 'C7'' 'C8'' single BDA 'C7*'' 'C8*'' single BDA 'C7*'' 'N3*'' single BDA 'C7*'' 'H7'1' single BDA 'C7*'' 'H7'2' single BDA 'C8'' 'C9'' double BDA 'C8'' 'O8'' single BDA 'C8*'' 'C9A'' double BDA 'C8*'' 'C9B'' single BDA 'C9A'' 'H9A'' single BDA 'C9B'' 'H9B'' single BDA 'N3*'' 'HN*'' single BDA 'O12'' 'HO'2' single BDA 'O17'' 'HO'7' single BDA 'O4*'' 'HO4'' single BDA 'O8'' 'HO8'' single