# 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 A9A A9A '1-(SULFOGLYCOLOYL-LEUCYL-THREONYL-VA' non-polymer 144 72 M # data_comp_A9A # 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 A9A C1 C . 0.000 A9A C2 C . 0.000 A9A N3 N . 0.000 A9A C4 C . 0.000 A9A C5 C . 0.000 A9A N6 N . 0.000 A9A C7 C . 0.000 A9A C8 C . 0.000 A9A N9 N . 0.000 A9A C10 C . 0.000 A9A C11 C . 0.000 A9A N12 N . 0.000 A9A C13 C . 0.000 A9A C14 C . 0.000 A9A N15 N . 0.000 A9A C16 C . 0.000 A9A C17 C . 0.000 A9A C18 C . 0.000 A9A O19 O . 0.000 A9A N20 N . 0.000 A9A C21 C . 0.000 A9A C22 C . 0.000 A9A N23 N . 0.000 A9A C24 C . 0.000 A9A C25 C . 0.000 A9A C26 C . 0.000 A9A O27 O . 0.000 A9A C28 C . 0.000 A9A C29 C . 0.000 A9A C30 C . 0.000 A9A O31 O . 0.000 A9A O32 O . 0.000 A9A O33 O . 0.000 A9A O34 O . 0.000 A9A O35 O . 0.000 A9A C36 C . 0.000 A9A C37 C . 0.000 A9A C38 C . 0.000 A9A C39 C . 0.000 A9A C40 C . 0.000 A9A O41 O . 0.000 A9A C42 C . 0.000 A9A C43 C . 0.000 A9A C44 C . 0.000 A9A C45 C . 0.000 A9A C46 C . 0.000 A9A C47 C . 0.000 A9A C48 C . 0.000 A9A C49 C . 0.000 A9A C50 C . 0.000 A9A C51 C . 0.000 A9A O52 O . 0.000 A9A C53 C . 0.000 A9A C54 C . 0.000 A9A C55 C . 0.000 A9A N56 N . 0.000 A9A C57 C . 0.000 A9A N58 N . 0.000 A9A N59 N . 0.000 A9A C60 C . 0.000 A9A O61 O . 0.000 A9A C62 C . 0.000 A9A C63 C . 0.000 A9A C64 C . 0.000 A9A C65 C . 0.000 A9A O66 O . 0.000 A9A O67 O . 0.000 A9A O68 O . 0.000 A9A S69 S . 0.000 A9A O70 O . 0.000 A9A O71 O . 0.000 A9A O72 O . 0.000 A9A H2 H . 0.000 A9A H3 H . 0.000 A9A H5 H . 0.000 A9A H8 H . 0.000 A9A H11 H . 0.000 A9A H12 H . 0.000 A9A H14 H . 0.000 A9A H15 H . 0.000 A9A H17 H . 0.000 A9A H18 H . 0.000 A9A H20 H . 0.000 A9A H22 H . 0.000 A9A H23 H . 0.000 A9A H25 H . 0.000 A9A H261 H . 0.000 A9A H262 H . 0.000 A9A H28 H . 0.000 A9A H291 H . 0.000 A9A H292 H . 0.000 A9A H293 H . 0.000 A9A H301 H . 0.000 A9A H302 H . 0.000 A9A H303 H . 0.000 A9A H361 H . 0.000 A9A H362 H . 0.000 A9A H38 H . 0.000 A9A H39 H . 0.000 A9A H41 H . 0.000 A9A H42 H . 0.000 A9A H43 H . 0.000 A9A H441 H . 0.000 A9A H442 H . 0.000 A9A H443 H . 0.000 A9A H451 H . 0.000 A9A H452 H . 0.000 A9A H46 H . 0.000 A9A H471 H . 0.000 A9A H472 H . 0.000 A9A H473 H . 0.000 A9A H481 H . 0.000 A9A H482 H . 0.000 A9A H483 H . 0.000 A9A H491 H . 0.000 A9A H492 H . 0.000 A9A H501 H . 0.000 A9A H502 H . 0.000 A9A H51 H . 0.000 A9A H52 H . 0.000 A9A H531 H . 0.000 A9A H532 H . 0.000 A9A H541 H . 0.000 A9A H542 H . 0.000 A9A H551 H . 0.000 A9A H552 H . 0.000 A9A H56 H . 0.000 A9A H581 H . 0.000 A9A H582 H . 0.000 A9A H59 H . 0.000 A9A H601 H . 0.000 A9A H602 H . 0.000 A9A H603 H . 0.000 A9A H621 H . 0.000 A9A H622 H . 0.000 A9A H63 H . 0.000 A9A H641 H . 0.000 A9A H642 H . 0.000 A9A H643 H . 0.000 A9A H651 H . 0.000 A9A H652 H . 0.000 A9A H653 H . 0.000 A9A H67 H . 0.000 A9A H72 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 A9A C1 C2 single A9A C1 O19 single A9A C1 O27 double A9A C2 N3 single A9A C2 C28 single A9A C2 H2 single A9A N3 C4 single A9A N3 H3 single A9A C4 C5 single A9A C4 O31 double A9A C5 N6 single A9A C5 C36 single A9A C5 H5 single A9A N6 C7 single A9A N6 C44 single A9A C7 C8 single A9A C7 O32 double A9A C8 N9 single A9A C8 C45 single A9A C8 H8 single A9A N9 C10 single A9A N9 C51 single A9A C10 C11 single A9A C10 O33 double A9A C11 N12 single A9A C11 C49 single A9A C11 H11 single A9A N12 C13 single A9A N12 H12 single A9A C13 C14 single A9A C13 O34 double A9A C14 N15 single A9A C14 C53 single A9A C14 H14 single A9A N15 C16 single A9A N15 H15 single A9A C16 C17 single A9A C16 O35 double A9A C17 C18 single A9A C17 N20 single A9A C17 H17 single A9A C18 O19 single A9A C18 C60 single A9A C18 H18 single A9A N20 C21 single A9A N20 H20 single A9A C21 C22 single A9A C21 O61 double A9A C22 N23 single A9A C22 C62 single A9A C22 H22 single A9A N23 C24 single A9A N23 H23 single A9A C24 C25 single A9A C24 O66 double A9A C25 C26 single A9A C25 O67 single A9A C25 H25 single A9A C26 O68 single A9A C26 H261 single A9A C26 H262 single A9A C28 C29 single A9A C28 C30 single A9A C28 H28 single A9A C29 H291 single A9A C29 H292 single A9A C29 H293 single A9A C30 H301 single A9A C30 H302 single A9A C30 H303 single A9A C36 C37 single A9A C36 H361 single A9A C36 H362 single A9A C37 C38 double A9A C37 C43 single A9A C38 C39 single A9A C38 H38 single A9A C39 C40 double A9A C39 H39 single A9A C40 C42 single A9A C40 O41 single A9A O41 H41 single A9A C42 C43 double A9A C42 H42 single A9A C43 H43 single A9A C44 H441 single A9A C44 H442 single A9A C44 H443 single A9A C45 C46 single A9A C45 H451 single A9A C45 H452 single A9A C46 C47 single A9A C46 C48 single A9A C46 H46 single A9A C47 H471 single A9A C47 H472 single A9A C47 H473 single A9A C48 H481 single A9A C48 H482 single A9A C48 H483 single A9A C49 C50 single A9A C49 H491 single A9A C49 H492 single A9A C50 C51 single A9A C50 H501 single A9A C50 H502 single A9A C51 O52 single A9A C51 H51 single A9A O52 H52 single A9A C53 C54 single A9A C53 H531 single A9A C53 H532 single A9A C54 C55 single A9A C54 H541 single A9A C54 H542 single A9A C55 N56 single A9A C55 H551 single A9A C55 H552 single A9A N56 C57 single A9A N56 H56 single A9A C57 N58 single A9A C57 N59 double A9A N58 H581 single A9A N58 H582 single A9A N59 H59 single A9A C60 H601 single A9A C60 H602 single A9A C60 H603 single A9A C62 C63 single A9A C62 H621 single A9A C62 H622 single A9A C63 C64 single A9A C63 C65 single A9A C63 H63 single A9A C64 H641 single A9A C64 H642 single A9A C64 H643 single A9A C65 H651 single A9A C65 H652 single A9A C65 H653 single A9A O67 H67 single A9A O68 S69 single A9A S69 O70 double A9A S69 O71 double A9A S69 O72 single A9A O72 H72 single