# 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 PI6 PI6 '[1-BENZYL-3-(8-SEC-BUTYL-7,10-DIOXO-' non-polymer 91 43 M # data_comp_PI6 # 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 PI6 O1 O . 0.000 PI6 O2 O . 0.000 PI6 C3 C . 0.000 PI6 C4 C . 0.000 PI6 C5 C . 0.000 PI6 C6 C . 0.000 PI6 C7 C . 0.000 PI6 N8 N . 0.000 PI6 C9 C . 0.000 PI6 C10 C . 0.000 PI6 C11 C . 0.000 PI6 C12 C . 0.000 PI6 C13 C . 0.000 PI6 C14 C . 0.000 PI6 C15 C . 0.000 PI6 C16 C . 0.000 PI6 C17 C . 0.000 PI6 O18 O . 0.000 PI6 C19 C . 0.000 PI6 N20 N . 0.000 PI6 C21 C . 0.000 PI6 C22 C . 0.000 PI6 C23 C . 0.000 PI6 C24 C . 0.000 PI6 C25 C . 0.000 PI6 C26 C . 0.000 PI6 C27 C . 0.000 PI6 C28 C . 0.000 PI6 O29 O . 0.000 PI6 C30 C . 0.000 PI6 C31 C . 0.000 PI6 O32 O . 0.000 PI6 N33 N . 0.000 PI6 C34 C . 0.000 PI6 C35 C . 0.000 PI6 O36 O . 0.000 PI6 C37 C . 0.000 PI6 C38 C . 0.000 PI6 C39 C . 0.000 PI6 C40 C . 0.000 PI6 N41 N . 0.000 PI6 C42 C . 0.000 PI6 C43 C . 0.000 PI6 H31 H . 0.000 PI6 H32 H . 0.000 PI6 H33 H . 0.000 PI6 H41 H . 0.000 PI6 H42 H . 0.000 PI6 H43 H . 0.000 PI6 H51 H . 0.000 PI6 H52 H . 0.000 PI6 H53 H . 0.000 PI6 H8 H . 0.000 PI6 H9 H . 0.000 PI6 H101 H . 0.000 PI6 H102 H . 0.000 PI6 H12 H . 0.000 PI6 H13 H . 0.000 PI6 H14 H . 0.000 PI6 H15 H . 0.000 PI6 H16 H . 0.000 PI6 H17 H . 0.000 PI6 H18 H . 0.000 PI6 H191 H . 0.000 PI6 H192 H . 0.000 PI6 H20 H . 0.000 PI6 H21 H . 0.000 PI6 H221 H . 0.000 PI6 H222 H . 0.000 PI6 H24 H . 0.000 PI6 H25 H . 0.000 PI6 H26 H . 0.000 PI6 H27 H . 0.000 PI6 H301 H . 0.000 PI6 H302 H . 0.000 PI6 HN33 H . 0.000 PI6 H34 H . 0.000 PI6 H37 H . 0.000 PI6 H381 H . 0.000 PI6 H382 H . 0.000 PI6 H391 H . 0.000 PI6 H392 H . 0.000 PI6 H393 H . 0.000 PI6 H401 H . 0.000 PI6 H402 H . 0.000 PI6 H403 H . 0.000 PI6 HN41 H . 0.000 PI6 H421 H . 0.000 PI6 H422 H . 0.000 PI6 H431 H . 0.000 PI6 H432 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 PI6 O1 C6 single PI6 O1 C7 single PI6 O2 C7 double PI6 C3 C6 single PI6 C3 H31 single PI6 C3 H32 single PI6 C3 H33 single PI6 C4 C6 single PI6 C4 H41 single PI6 C4 H42 single PI6 C4 H43 single PI6 C5 C6 single PI6 C5 H51 single PI6 C5 H52 single PI6 C5 H53 single PI6 C7 N8 single PI6 N8 C9 single PI6 N8 H8 single PI6 C9 C10 single PI6 C9 C17 single PI6 C9 H9 single PI6 C10 C11 single PI6 C10 H101 single PI6 C10 H102 single PI6 C11 C12 double PI6 C11 C13 single PI6 C12 C14 single PI6 C12 H12 single PI6 C13 C15 double PI6 C13 H13 single PI6 C14 C16 double PI6 C14 H14 single PI6 C15 C16 single PI6 C15 H15 single PI6 C16 H16 single PI6 C17 O18 single PI6 C17 C19 single PI6 C17 H17 single PI6 O18 H18 single PI6 C19 N20 single PI6 C19 H191 single PI6 C19 H192 single PI6 N20 C21 single PI6 N20 H20 single PI6 C21 C22 single PI6 C21 C31 single PI6 C21 H21 single PI6 C22 C23 single PI6 C22 H221 single PI6 C22 H222 single PI6 C23 C24 single PI6 C23 C26 double PI6 C24 C25 double PI6 C24 H24 single PI6 C25 C28 single PI6 C25 H25 single PI6 C26 C27 single PI6 C26 H26 single PI6 C27 C28 double PI6 C27 H27 single PI6 C28 O29 single PI6 O29 C30 single PI6 C30 C43 single PI6 C30 H301 single PI6 C30 H302 single PI6 C31 O32 double PI6 C31 N33 single PI6 N33 C34 single PI6 N33 HN33 single PI6 C34 C35 single PI6 C34 C37 single PI6 C34 H34 single PI6 C35 O36 double PI6 C35 N41 single PI6 C37 C38 single PI6 C37 C39 single PI6 C37 H37 single PI6 C38 C40 single PI6 C38 H381 single PI6 C38 H382 single PI6 C39 H391 single PI6 C39 H392 single PI6 C39 H393 single PI6 C40 H401 single PI6 C40 H402 single PI6 C40 H403 single PI6 N41 C42 single PI6 N41 HN41 single PI6 C42 C43 single PI6 C42 H421 single PI6 C42 H422 single PI6 C43 H431 single PI6 C43 H432 single