#
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
450 450 '{[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA' non-polymer 78 40 M
#
data_comp_450
#
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
450 C1 C . 0.000
450 O1 O . 0.000
450 N2 N . 0.000
450 C2 C . 0.000
450 C3 C . 0.000
450 C4 C . 0.000
450 O4 O . 0.000
450 C5 C . 0.000
450 O5 O . 0.000
450 C6 C . 0.000
450 N7 N . 0.000
450 C7 C . 0.000
450 C20 C . 0.000
450 C21 C . 0.000
450 C22 C . 0.000
450 C23 C . 0.000
450 C28 C . 0.000
450 N29 N . 0.000
450 C29 C . 0.000
450 C31 C . 0.000
450 C32 C . 0.000
450 C33 C . 0.000
450 C34 C . 0.000
450 C35 C . 0.000
450 C36 C . 0.000
450 C37 C . 0.000
450 C61 C . 0.000
450 C62 C . 0.000
450 C63 C . 0.000
450 C64 C . 0.000
450 C65 C . 0.000
450 C66 C . 0.000
450 C67 C . 0.000
450 C70 C . 0.000
450 C71 C . 0.000
450 C72 C . 0.000
450 N79 N . 0.000
450 C77 C . 0.000
450 C78 C . 0.000
450 C79 C . 0.000
450 H1 H . 0.000
450 HO1 H . 0.000
450 H21 H . 0.000
450 H22 H . 0.000
450 H3 H . 0.000
450 H4 H . 0.000
450 HO4 H . 0.000
450 H5 H . 0.000
450 HO5 H . 0.000
450 H6 H . 0.000
450 H71 H . 0.000
450 H72 H . 0.000
450 H_21 H . 0.000
450 H_22 H . 0.000
450 H23 H . 0.000
450 HN21 H . 0.000
450 HN22 H . 0.000
450 H29 H . 0.000
450 H311 H . 0.000
450 H312 H . 0.000
450 H33 H . 0.000
450 H34 H . 0.000
450 H35 H . 0.000
450 H36 H . 0.000
450 H37 H . 0.000
450 H611 H . 0.000
450 H612 H . 0.000
450 H63 H . 0.000
450 H64 H . 0.000
450 H65 H . 0.000
450 H66 H . 0.000
450 H67 H . 0.000
450 H_71 H . 0.000
450 HN71 H . 0.000
450 HN72 H . 0.000
450 H77 H . 0.000
450 H78 H . 0.000
450 H79 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
450 C1 N2 single
450 C1 N7 single
450 C1 O1 single
450 C1 H1 single
450 O1 HO1 single
450 N2 C2 single
450 N2 C3 single
450 C2 C20 single
450 C2 H21 single
450 C2 H22 single
450 C3 C4 single
450 C3 C31 single
450 C3 H3 single
450 C4 C5 single
450 C4 O4 single
450 C4 H4 single
450 O4 HO4 single
450 C5 C6 single
450 C5 O5 single
450 C5 H5 single
450 O5 HO5 single
450 C6 N7 single
450 C6 C61 single
450 C6 H6 single
450 N7 C7 single
450 C7 C70 single
450 C7 H71 single
450 C7 H72 single
450 C20 C21 double
450 C20 C29 single
450 C21 C22 single
450 C21 H_21 single
450 C22 C23 double
450 C22 H_22 single
450 C23 C28 single
450 C23 H23 single
450 C28 C29 double
450 C28 N29 single
450 N29 HN21 single
450 N29 HN22 single
450 C29 H29 single
450 C31 C32 single
450 C31 H311 single
450 C31 H312 single
450 C32 C33 double
450 C32 C37 single
450 C33 C34 single
450 C33 H33 single
450 C34 C35 double
450 C34 H34 single
450 C35 C36 single
450 C35 H35 single
450 C36 C37 double
450 C36 H36 single
450 C37 H37 single
450 C61 C62 single
450 C61 H611 single
450 C61 H612 single
450 C62 C63 double
450 C62 C67 single
450 C63 C64 single
450 C63 H63 single
450 C64 C65 double
450 C64 H64 single
450 C65 C66 single
450 C65 H65 single
450 C66 C67 double
450 C66 H66 single
450 C67 H67 single
450 C70 C71 double
450 C70 C79 single
450 C71 C72 single
450 C71 H_71 single
450 C72 C77 double
450 C72 N79 single
450 N79 HN71 single
450 N79 HN72 single
450 C77 C78 single
450 C77 H77 single
450 C78 C79 double
450 C78 H78 single
450 C79 H79 single