# 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 CMD CMD '3"-DESAMINO-3"-(3-CYANO-4-MORPHOLINY' non-polymer 80 46 M # data_comp_CMD # 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 CMD C1 C . 0.000 CMD C2 C . 0.000 CMD C3 C . 0.000 CMD C4 C . 0.000 CMD O4 O . 0.000 CMD C5 C . 0.000 CMD C6 C . 0.000 CMD O6 O . 0.000 CMD C7 C . 0.000 CMD C8 C . 0.000 CMD O8 O . 0.000 CMD C9 C . 0.000 CMD C10 C . 0.000 CMD O10 O . 0.000 CMD C11 C . 0.000 CMD C12 C . 0.000 CMD O12 O . 0.000 CMD C13 C . 0.000 CMD O13 O . 0.000 CMD C14 C . 0.000 CMD O14 O . 0.000 CMD C15 C . 0.000 CMD C16 C . 0.000 CMD C17 C . 0.000 CMD O17 O . 0.000 CMD C18 C . 0.000 CMD C19 C . 0.000 CMD O19 O . 0.000 CMD C20 C . 0.000 CMD C21 C . 0.000 CMD C1* C . 0.000 CMD C2* C . 0.000 CMD C3* C . 0.000 CMD C4* C . 0.000 CMD O4* O . 0.000 CMD C5* C . 0.000 CMD O5* O . 0.000 CMD C6* C . 0.000 CMD N3* N . 0.000 CMD C33 C . 0.000 CMD C23 C . 0.000 CMD O16 O . 0.000 CMD C63 C . 0.000 CMD C53 C . 0.000 CMD C73 C . 0.000 CMD N73 N . 0.000 CMD H1 H . 0.000 CMD H2 H . 0.000 CMD H3 H . 0.000 CMD HO8 H . 0.000 CMD H10 H . 0.000 CMD H111 H . 0.000 CMD H112 H . 0.000 CMD HO12 H . 0.000 CMD H141 H . 0.000 CMD H142 H . 0.000 CMD HO14 H . 0.000 CMD H151 H . 0.000 CMD H152 H . 0.000 CMD HO17 H . 0.000 CMD H211 H . 0.000 CMD H212 H . 0.000 CMD H213 H . 0.000 CMD H1* H . 0.000 CMD H2*1 H . 0.000 CMD H2*2 H . 0.000 CMD H3* H . 0.000 CMD H4* H . 0.000 CMD HO4* H . 0.000 CMD H5* H . 0.000 CMD H6*1 H . 0.000 CMD H6*2 H . 0.000 CMD H6*3 H . 0.000 CMD H33 H . 0.000 CMD H231 H . 0.000 CMD H232 H . 0.000 CMD H531 H . 0.000 CMD H532 H . 0.000 CMD H631 H . 0.000 CMD H632 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 CMD C1 C2 double CMD C1 C20 single CMD C1 H1 single CMD C2 C3 single CMD C2 H2 single CMD C3 C4 double CMD C3 H3 single CMD C4 C5 single CMD C4 O4 single CMD O4 C21 single CMD C5 C6 single CMD C5 C20 double CMD C6 C7 single CMD C6 O6 double CMD C7 C8 double CMD C7 C18 single CMD C8 C9 single CMD C8 O8 single CMD O8 HO8 single CMD C9 C10 single CMD C9 C16 double CMD C10 C11 single CMD C10 O10 single CMD C10 H10 single CMD O10 C1* single CMD C11 C12 single CMD C11 H111 single CMD C11 H112 single CMD C12 C15 single CMD C12 O12 single CMD C12 C13 single CMD O12 HO12 single CMD C13 C14 single CMD C13 O13 double CMD C14 O14 single CMD C14 H141 single CMD C14 H142 single CMD O14 HO14 single CMD C15 C16 single CMD C15 H151 single CMD C15 H152 single CMD C16 C17 single CMD C17 C18 double CMD C17 O17 single CMD O17 HO17 single CMD C18 C19 single CMD C19 C20 single CMD C19 O19 double CMD C21 H211 single CMD C21 H212 single CMD C21 H213 single CMD C1* C2* single CMD C1* O5* single CMD C1* H1* single CMD C2* C3* single CMD C2* H2*1 single CMD C2* H2*2 single CMD C3* C4* single CMD C3* N3* single CMD C3* H3* single CMD C4* C5* single CMD C4* O4* single CMD C4* H4* single CMD O4* HO4* single CMD C5* C6* single CMD C5* O5* single CMD C5* H5* single CMD C6* H6*1 single CMD C6* H6*2 single CMD C6* H6*3 single CMD N3* C33 single CMD N3* C53 single CMD C33 C23 single CMD C33 C73 single CMD C33 H33 single CMD C23 O16 single CMD C23 H231 single CMD C23 H232 single CMD O16 C63 single CMD C63 C53 single CMD C63 H631 single CMD C63 H632 single CMD C53 H531 single CMD C53 H532 single CMD C73 N73 triple