#
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
A76 A76 'N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-' non-polymer 116 58 M
#
data_comp_A76
#
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
A76 C1 C . 0.000
A76 O2 O . 0.000
A76 N3 N . 0.000
A76 C4 C . 0.000
A76 C5 C . 0.000
A76 C6 C . 0.000
A76 C7 C . 0.000
A76 N8 N . 0.000
A76 C9 C . 0.000
A76 C10 C . 0.000
A76 C11 C . 0.000
A76 N21 N . 0.000
A76 C22 C . 0.000
A76 C23 C . 0.000
A76 O24 O . 0.000
A76 C25 C . 0.000
A76 C26 C . 0.000
A76 C27 C . 0.000
A76 N37 N . 0.000
A76 C38 C . 0.000
A76 C39 C . 0.000
A76 C40 C . 0.000
A76 C41 C . 0.000
A76 C42 C . 0.000
A76 C43 C . 0.000
A76 C44 C . 0.000
A76 C45 C . 0.000
A76 C46 C . 0.000
A76 O47 O . 0.000
A76 O48 O . 0.000
A76 C49 C . 0.000
A76 N50 N . 0.000
A76 C51 C . 0.000
A76 C52 C . 0.000
A76 C53 C . 0.000
A76 C54 C . 0.000
A76 C55 C . 0.000
A76 C56 C . 0.000
A76 C57 C . 0.000
A76 C58 C . 0.000
A76 N81 N . 0.000
A76 C82 C . 0.000
A76 C83 C . 0.000
A76 O84 O . 0.000
A76 C85 C . 0.000
A76 C86 C . 0.000
A76 C87 C . 0.000
A76 C97 C . 0.000
A76 O98 O . 0.000
A76 N99 N . 0.000
A76 C2 C . 0.000
A76 C3 C . 0.000
A76 C8 C . 0.000
A76 C12 C . 0.000
A76 N10 N . 0.000
A76 C13 C . 0.000
A76 C14 C . 0.000
A76 C15 C . 0.000
A76 H1 H . 0.000
A76 H2 H . 0.000
A76 H3 H . 0.000
A76 H4 H . 0.000
A76 H5 H . 0.000
A76 H6 H . 0.000
A76 H7 H . 0.000
A76 H10 H . 0.000
A76 H11 H . 0.000
A76 H12 H . 0.000
A76 H13 H . 0.000
A76 H14 H . 0.000
A76 H15 H . 0.000
A76 H16 H . 0.000
A76 H17 H . 0.000
A76 H18 H . 0.000
A76 H19 H . 0.000
A76 H20 H . 0.000
A76 H28 H . 0.000
A76 H29 H . 0.000
A76 H30 H . 0.000
A76 H31 H . 0.000
A76 H32 H . 0.000
A76 H33 H . 0.000
A76 H34 H . 0.000
A76 H35 H . 0.000
A76 H36 H . 0.000
A76 H59 H . 0.000
A76 H60 H . 0.000
A76 H61 H . 0.000
A76 H62 H . 0.000
A76 H63 H . 0.000
A76 H64 H . 0.000
A76 H65 H . 0.000
A76 H66 H . 0.000
A76 H67 H . 0.000
A76 H68 H . 0.000
A76 H69 H . 0.000
A76 H70 H . 0.000
A76 H71 H . 0.000
A76 H72 H . 0.000
A76 H73 H . 0.000
A76 H74 H . 0.000
A76 H75 H . 0.000
A76 H76 H . 0.000
A76 H77 H . 0.000
A76 H78 H . 0.000
A76 H79 H . 0.000
A76 H80 H . 0.000
A76 H88 H . 0.000
A76 H89 H . 0.000
A76 H90 H . 0.000
A76 H91 H . 0.000
A76 H92 H . 0.000
A76 H93 H . 0.000
A76 H94 H . 0.000
A76 H95 H . 0.000
A76 H96 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
A76 C1 O2 double
A76 C1 N3 single
A76 C1 N21 single
A76 N3 C4 single
A76 N3 C5 single
A76 C4 H12 single
A76 C4 H13 single
A76 C4 H14 single
A76 C5 C6 single
A76 C5 H15 single
A76 C5 H16 single
A76 C6 C7 single
A76 C6 N8 double
A76 C7 C9 double
A76 C7 H17 single
A76 N8 C10 single
A76 C9 C11 single
A76 C9 H18 single
A76 C10 C11 double
A76 C10 H19 single
A76 C11 H20 single
A76 N21 C22 single
A76 N21 H28 single
A76 C22 C23 single
A76 C22 C25 single
A76 C22 H29 single
A76 C23 O24 double
A76 C23 N37 single
A76 C25 C26 single
A76 C25 C27 single
A76 C25 H30 single
A76 C26 H31 single
A76 C26 H32 single
A76 C26 H33 single
A76 C27 H34 single
A76 C27 H35 single
A76 C27 H36 single
A76 N37 C38 single
A76 N37 H59 single
A76 C38 C39 single
A76 C38 C46 single
A76 C38 H60 single
A76 C39 C40 single
A76 C39 H61 single
A76 C39 H62 single
A76 C40 C41 double
A76 C40 C45 single
A76 C41 C42 single
A76 C41 H63 single
A76 C42 C43 double
A76 C42 H64 single
A76 C43 C44 single
A76 C43 H65 single
A76 C44 C45 double
A76 C44 H66 single
A76 C45 H67 single
A76 C46 O47 single
A76 C46 C49 single
A76 C46 H68 single
A76 O47 H69 single
A76 O48 C49 single
A76 O48 H70 single
A76 C49 C51 single
A76 C49 H71 single
A76 N50 C51 single
A76 N50 C83 single
A76 N50 H72 single
A76 C51 C52 single
A76 C51 H73 single
A76 C52 C53 single
A76 C52 H74 single
A76 C52 H75 single
A76 C53 C54 double
A76 C53 C58 single
A76 C54 C55 single
A76 C54 H76 single
A76 C55 C56 double
A76 C55 H77 single
A76 C56 C57 single
A76 C56 H78 single
A76 C57 C58 double
A76 C57 H79 single
A76 C58 H80 single
A76 N81 C82 single
A76 N81 C97 single
A76 N81 H88 single
A76 C82 C83 single
A76 C82 C85 single
A76 C82 H89 single
A76 C83 O84 double
A76 C85 C86 single
A76 C85 C87 single
A76 C85 H90 single
A76 C86 H91 single
A76 C86 H92 single
A76 C86 H93 single
A76 C87 H94 single
A76 C87 H95 single
A76 C87 H96 single
A76 C97 O98 double
A76 C97 N99 single
A76 N99 C2 single
A76 N99 C3 single
A76 C2 H1 single
A76 C2 H10 single
A76 C2 H11 single
A76 C3 C8 single
A76 C3 H2 single
A76 C3 H3 single
A76 C8 C12 single
A76 C8 N10 double
A76 C12 C13 double
A76 C12 H4 single
A76 N10 C14 single
A76 C13 C15 single
A76 C13 H5 single
A76 C14 C15 double
A76 C14 H6 single
A76 C15 H7 single