# 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 GAN GAN '2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-' non-polymer 93 42 M # data_comp_GAN # 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 GAN N1 N . 0.000 GAN C2 C . 0.000 GAN C3 C . 0.000 GAN C4 C . 0.000 GAN O5 O . 0.000 GAN N6 N . 0.000 GAN C7 C . 0.000 GAN C8 C . 0.000 GAN C9 C . 0.000 GAN C10 C . 0.000 GAN C11 C . 0.000 GAN C12 C . 0.000 GAN C13 C . 0.000 GAN C14 C . 0.000 GAN C15 C . 0.000 GAN C16 C . 0.000 GAN C17 C . 0.000 GAN C18 C . 0.000 GAN C19 C . 0.000 GAN C20 C . 0.000 GAN C21 C . 0.000 GAN N22 N . 0.000 GAN C23 C . 0.000 GAN C24 C . 0.000 GAN C25 C . 0.000 GAN O26 O . 0.000 GAN N27 N . 0.000 GAN C28 C . 0.000 GAN C29 C . 0.000 GAN C30 C . 0.000 GAN C31 C . 0.000 GAN C32 C . 0.000 GAN O33 O . 0.000 GAN N34 N . 0.000 GAN C35 C . 0.000 GAN C37 C . 0.000 GAN C38 C . 0.000 GAN C39 C . 0.000 GAN C40 C . 0.000 GAN O36 O . 0.000 GAN O41 O . 0.000 GAN C42 C . 0.000 GAN HN11 H . 0.000 GAN HN12 H . 0.000 GAN H2 H . 0.000 GAN H31 H . 0.000 GAN H32 H . 0.000 GAN H33 H . 0.000 GAN HN6 H . 0.000 GAN H7 H . 0.000 GAN H81 H . 0.000 GAN H82 H . 0.000 GAN H83 H . 0.000 GAN H10 H . 0.000 GAN H11 H . 0.000 GAN H121 H . 0.000 GAN H122 H . 0.000 GAN H14 H . 0.000 GAN H15 H . 0.000 GAN H16 H . 0.000 GAN H17 H . 0.000 GAN H18 H . 0.000 GAN H191 H . 0.000 GAN H192 H . 0.000 GAN H201 H . 0.000 GAN H202 H . 0.000 GAN H211 H . 0.000 GAN H212 H . 0.000 GAN H23 H . 0.000 GAN H241 H . 0.000 GAN H242 H . 0.000 GAN H243 H . 0.000 GAN HN7 H . 0.000 GAN H28 H . 0.000 GAN H29 H . 0.000 GAN H301 H . 0.000 GAN H302 H . 0.000 GAN H303 H . 0.000 GAN H311 H . 0.000 GAN H312 H . 0.000 GAN H313 H . 0.000 GAN HN4 H . 0.000 GAN H35 H . 0.000 GAN H37 H . 0.000 GAN H381 H . 0.000 GAN H382 H . 0.000 GAN H383 H . 0.000 GAN H391 H . 0.000 GAN H392 H . 0.000 GAN H393 H . 0.000 GAN H421 H . 0.000 GAN H422 H . 0.000 GAN H423 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 GAN N1 C2 single GAN N1 HN11 single GAN N1 HN12 single GAN C2 C3 single GAN C2 C4 single GAN C2 H2 single GAN C3 H31 single GAN C3 H32 single GAN C3 H33 single GAN C4 O5 double GAN C4 N6 single GAN N6 C7 single GAN N6 HN6 single GAN C7 C8 single GAN C7 C9 single GAN C7 H7 single GAN C8 H81 single GAN C8 H82 single GAN C8 H83 single GAN C9 C10 double GAN C9 C20 single GAN C10 C11 single GAN C10 H10 single GAN C11 C12 single GAN C11 C19 single GAN C11 H11 single GAN C12 C13 single GAN C12 H121 single GAN C12 H122 single GAN C13 C14 double GAN C13 C18 single GAN C14 C15 single GAN C14 H14 single GAN C15 C16 double GAN C15 H15 single GAN C16 C17 single GAN C16 H16 single GAN C17 C18 double GAN C17 H17 single GAN C18 H18 single GAN C19 N22 single GAN C19 H191 single GAN C19 H192 single GAN C20 C21 single GAN C20 H201 single GAN C20 H202 single GAN C21 N22 single GAN C21 H211 single GAN C21 H212 single GAN N22 C23 single GAN C23 C24 single GAN C23 C25 single GAN C23 H23 single GAN C24 H241 single GAN C24 H242 single GAN C24 H243 single GAN C25 O26 double GAN C25 N27 single GAN N27 C28 single GAN N27 HN7 single GAN C28 C29 single GAN C28 C32 single GAN C28 H28 single GAN C29 C30 single GAN C29 C31 single GAN C29 H29 single GAN C30 H301 single GAN C30 H302 single GAN C30 H303 single GAN C31 H311 single GAN C31 H312 single GAN C31 H313 single GAN C32 O33 double GAN C32 N34 single GAN N34 C35 single GAN N34 HN4 single GAN C35 C37 single GAN C35 C40 single GAN C35 H35 single GAN C37 C38 single GAN C37 C39 single GAN C37 H37 single GAN C38 H381 single GAN C38 H382 single GAN C38 H383 single GAN C39 H391 single GAN C39 H392 single GAN C39 H393 single GAN C40 O36 double GAN C40 O41 single GAN O41 C42 single GAN C42 H421 single GAN C42 H422 single GAN C42 H423 single