# 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 VAX VAX '4-EPI-VANCOSAMINYL DERIVATIVE OF VAN' non-polymer 202 111 M # data_comp_VAX # 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 VAX C1 C . 0.000 VAX N2 N . 1.000 VAX C3 C . 0.000 VAX C6 C . 0.000 VAX C7 C . 0.000 VAX C8 C . 0.000 VAX C9 C . 0.000 VAX C4 C . 0.000 VAX O5 O . 0.000 VAX N10 N . 0.000 VAX C11 C . 0.000 VAX C14 C . 0.000 VAX O15 O . 0.000 VAX C16 C . 0.000 VAX C17 C . 0.000 VAX C19 C . 0.000 VAX CL2 CL . 0.000 VAX C21 C . 0.000 VAX O22 O . 0.000 VAX C20 C . 0.000 VAX C18 C . 0.000 VAX C12 C . 0.000 VAX O13 O . 0.000 VAX N24 N . 0.000 VAX C25 C . 0.000 VAX C28 C . 0.000 VAX C29 C . 0.000 VAX O30 O . 0.000 VAX N31 N . 0.000 VAX C26 C . 0.000 VAX O27 O . 0.000 VAX N32 N . 0.000 VAX C33 C . 0.000 VAX C36 C . 0.000 VAX C38 C . 0.000 VAX C40 C . 0.000 VAX C41 C . 0.000 VAX O42 O . 0.000 VAX C39 C . 0.000 VAX C37 C . 0.000 VAX C34 C . 0.000 VAX O35 O . 0.000 VAX N43 N . 0.000 VAX C44 C . 0.000 VAX C47 C . 0.000 VAX C48 C . 0.000 VAX C50 C . 0.000 VAX C52 C . 0.000 VAX O53 O . 0.000 VAX C51 C . 0.000 VAX C49 C . 0.000 VAX C45 C . 0.000 VAX O46 O . 0.000 VAX N54 N . 0.000 VAX C55 C . 0.000 VAX C58 C . 0.000 VAX O59 O . 0.000 VAX C60 C . 0.000 VAX C61 C . 0.000 VAX C63 C . 0.000 VAX C65 C . 0.000 VAX O66 O . 0.000 VAX C64 C . 0.000 VAX CL6 CL . 0.000 VAX C62 C . 0.000 VAX C56 C . 0.000 VAX O57 O . 0.000 VAX N68 N . 0.000 VAX C69 C . 0.000 VAX C72 C . 0.000 VAX C73 C . 0.000 VAX C75 C . 0.000 VAX O79 O . 0.000 VAX C76 C . 0.000 VAX C77 C . 0.000 VAX O78 O . 0.000 VAX C74 C . 0.000 VAX C70 C . 0.000 VAX O71 O . 0.000 VAX O80 O . 0.000 VAX C81 C . 0.000 VAX O82 O . 0.000 VAX C83 C . 0.000 VAX C84 C . 0.000 VAX C85 C . 0.000 VAX O86 O . 0.000 VAX C87 C . 0.000 VAX N88 N . 1.000 VAX C89 C . 0.000 VAX C90 C . 0.000 VAX 'C1'' C . 0.000 VAX 'C2'' C . 0.000 VAX 'O2'' O . 0.000 VAX 'C3'' C . 0.000 VAX 'O3'' O . 0.000 VAX 'C4'' C . 0.000 VAX 'O4'' O . 0.000 VAX 'C5'' C . 0.000 VAX 'O5'' O . 0.000 VAX 'C6'' C . 0.000 VAX 'O6'' O . 0.000 VAX C1" C . 0.000 VAX C2" C . 0.000 VAX C3" C . 0.000 VAX N3" N . 1.000 VAX C3M C . 0.000 VAX C4" C . 0.000 VAX O4" O . 0.000 VAX C5" C . 0.000 VAX O5" O . 0.000 VAX C5M C . 0.000 VAX H11 H . 0.000 VAX H12 H . 0.000 VAX H13 H . 0.000 VAX HN21 H . 0.000 VAX HN22 H . 0.000 VAX H3 H . 0.000 VAX H61 H . 0.000 VAX H62 H . 0.000 VAX H7 H . 0.000 VAX H81 H . 0.000 VAX H82 H . 0.000 VAX H83 H . 0.000 VAX H91 H . 0.000 VAX H92 H . 0.000 VAX H93 H . 0.000 VAX HN0 H . 0.000 VAX H_11 H . 0.000 VAX H14 H . 0.000 VAX HO5 H . 0.000 VAX H17 H . 0.000 VAX H20 H . 0.000 VAX H18 H . 0.000 VAX HN4 H . 0.000 VAX H25 H . 0.000 VAX H281 H . 0.000 VAX H282 H . 0.000 VAX HN11 H . 0.000 VAX HN12 H . 0.000 VAX HN2 H . 0.000 VAX H33 H . 0.000 VAX H38 H . 0.000 VAX H37 H . 0.000 VAX HN3 H . 0.000 VAX H44 H . 0.000 VAX H48 H . 0.000 VAX HO3 H . 0.000 VAX H51 H . 0.000 VAX H49 H . 0.000 VAX HN5 H . 0.000 VAX H55 H . 0.000 VAX H58 H . 0.000 VAX H_61 H . 0.000 VAX H63 H . 0.000 VAX H_62 H . 0.000 VAX HN8 H . 0.000 VAX H69 H . 0.000 VAX HO7 H . 0.000 VAX H76 H . 0.000 VAX HO8 H . 0.000 VAX H74 H . 0.000 VAX HO0 H . 0.000 VAX H_81 H . 0.000 VAX H_83 H . 0.000 VAX H841 H . 0.000 VAX H842 H . 0.000 VAX H843 H . 0.000 VAX H85 H . 0.000 VAX HO6 H . 0.000 VAX HN81 H . 0.000 VAX HN82 H . 0.000 VAX HN83 H . 0.000 VAX H891 H . 0.000 VAX H892 H . 0.000 VAX H893 H . 0.000 VAX H901 H . 0.000 VAX H902 H . 0.000 VAX 'H1'' H . 0.000 VAX 'H2'' H . 0.000 VAX 'H3'' H . 0.000 VAX 'HO3'' H . 0.000 VAX 'H4'' H . 0.000 VAX 'HO4'' H . 0.000 VAX 'H5'' H . 0.000 VAX 'H6'1' H . 0.000 VAX 'H6'2' H . 0.000 VAX 'HO6'' H . 0.000 VAX H1" H . 0.000 VAX H2"1 H . 0.000 VAX H2"2 H . 0.000 VAX HN31 H . 0.000 VAX HN32 H . 0.000 VAX HN33 H . 0.000 VAX H3M1 H . 0.000 VAX H3M2 H . 0.000 VAX H3M3 H . 0.000 VAX H4" H . 0.000 VAX HO4" H . 0.000 VAX H5" H . 0.000 VAX H5M1 H . 0.000 VAX H5M2 H . 0.000 VAX H5M3 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 VAX C1 N2 single VAX C1 H11 single VAX C1 H12 single VAX C1 H13 single VAX N2 C3 single VAX N2 HN21 single VAX N2 HN22 single VAX C3 C6 single VAX C3 C4 single VAX C3 H3 single VAX C6 C7 single VAX C6 H61 single VAX C6 H62 single VAX C7 C8 single VAX C7 C9 single VAX C7 H7 single VAX C8 H81 single VAX C8 H82 single VAX C8 H83 single VAX C9 H91 single VAX C9 H92 single VAX C9 H93 single VAX C4 O5 double VAX C4 N10 single VAX N10 C11 single VAX N10 HN0 single VAX C11 C14 single VAX C11 C12 single VAX C11 H_11 single VAX C14 O15 single VAX C14 C16 single VAX C14 H14 single VAX O15 HO5 single VAX C16 C17 double VAX C16 C18 single VAX C17 C19 single VAX C17 H17 single VAX C19 CL2 single VAX C19 C21 double VAX C21 O22 single VAX C21 C20 single VAX O22 C40 single VAX C20 C18 double VAX C20 H20 single VAX C18 H18 single VAX C12 O13 double VAX C12 N24 single VAX N24 C25 single VAX N24 HN4 single VAX C25 C28 single VAX C25 C26 single VAX C25 H25 single VAX C28 C29 single VAX C28 H281 single VAX C28 H282 single VAX C29 O30 double VAX C29 N31 single VAX N31 HN11 single VAX N31 HN12 single VAX C26 O27 double VAX C26 N32 single VAX N32 C33 single VAX N32 HN2 single VAX C33 C36 single VAX C33 C34 single VAX C33 H33 single VAX C36 C38 double VAX C36 C37 single VAX C38 C40 single VAX C38 H38 single VAX C40 C41 double VAX C41 O42 single VAX C41 C39 single VAX O42 'C1'' single VAX C39 C37 double VAX C39 O66 single VAX C37 H37 single VAX C34 O35 double VAX C34 N43 single VAX N43 C44 single VAX N43 HN3 single VAX C44 C47 single VAX C44 C45 single VAX C44 H44 single VAX C47 C48 double VAX C47 C49 single VAX C48 C50 single VAX C48 H48 single VAX C50 C52 double VAX C50 C73 single VAX C52 O53 single VAX C52 C51 single VAX O53 HO3 single VAX C51 C49 double VAX C51 H51 single VAX C49 H49 single VAX C45 O46 double VAX C45 N54 single VAX N54 C55 single VAX N54 HN5 single VAX C55 C58 single VAX C55 C56 single VAX C55 H55 single VAX C58 O59 single VAX C58 C60 single VAX C58 H58 single VAX O59 C81 single VAX C60 C61 double VAX C60 C62 single VAX C61 C63 single VAX C61 H_61 single VAX C63 C65 double VAX C63 H63 single VAX C65 O66 single VAX C65 C64 single VAX C64 CL6 single VAX C64 C62 double VAX C62 H_62 single VAX C56 O57 double VAX C56 N68 single VAX N68 C69 single VAX N68 HN8 single VAX C69 C72 single VAX C69 C70 single VAX C69 H69 single VAX C72 C73 double VAX C72 C74 single VAX C73 C75 single VAX C75 O79 single VAX C75 C76 double VAX O79 HO7 single VAX C76 C77 single VAX C76 H76 single VAX C77 O78 single VAX C77 C74 double VAX O78 HO8 single VAX C74 H74 single VAX C70 O71 double VAX C70 O80 single VAX O80 HO0 single VAX C81 O82 single VAX C81 C90 single VAX C81 H_81 single VAX O82 C83 single VAX C83 C84 single VAX C83 C85 single VAX C83 H_83 single VAX C84 H841 single VAX C84 H842 single VAX C84 H843 single VAX C85 C87 single VAX C85 O86 single VAX C85 H85 single VAX O86 HO6 single VAX C87 N88 single VAX C87 C89 single VAX C87 C90 single VAX N88 HN81 single VAX N88 HN82 single VAX N88 HN83 single VAX C89 H891 single VAX C89 H892 single VAX C89 H893 single VAX C90 H901 single VAX C90 H902 single VAX 'C1'' 'C2'' single VAX 'C1'' 'O5'' single VAX 'C1'' 'H1'' single VAX 'C2'' 'C3'' single VAX 'C2'' 'O2'' single VAX 'C2'' 'H2'' single VAX 'O2'' C1" single VAX 'C3'' 'C4'' single VAX 'C3'' 'O3'' single VAX 'C3'' 'H3'' single VAX 'O3'' 'HO3'' single VAX 'C4'' 'C5'' single VAX 'C4'' 'O4'' single VAX 'C4'' 'H4'' single VAX 'O4'' 'HO4'' single VAX 'C5'' 'O5'' single VAX 'C5'' 'C6'' single VAX 'C5'' 'H5'' single VAX 'C6'' 'O6'' single VAX 'C6'' 'H6'1' single VAX 'C6'' 'H6'2' single VAX 'O6'' 'HO6'' single VAX C1" C2" single VAX C1" O5" single VAX C1" H1" single VAX C2" C3" single VAX C2" H2"1 single VAX C2" H2"2 single VAX C3" C4" single VAX C3" N3" single VAX C3" C3M single VAX N3" HN31 single VAX N3" HN32 single VAX N3" HN33 single VAX C3M H3M1 single VAX C3M H3M2 single VAX C3M H3M3 single VAX C4" C5" single VAX C4" O4" single VAX C4" H4" single VAX O4" HO4" single VAX C5" O5" single VAX C5" C5M single VAX C5" H5" single VAX C5M H5M1 single VAX C5M H5M2 single VAX C5M H5M3 single