# 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 CAA CAA 'ACETOACETYL-COENZYME A ' non-polymer 94 54 M # data_comp_CAA # 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 CAA AN1 N . 0.000 CAA AC2 C . 0.000 CAA AN3 N . 0.000 CAA AC4 C . 0.000 CAA AC5 C . 0.000 CAA AC6 C . 0.000 CAA AN6 N . 0.000 CAA AN7 N . 0.000 CAA AC8 C . 0.000 CAA AN9 N . 0.000 CAA AC1* C . 0.000 CAA AC2* C . 0.000 CAA AO2* O . 0.000 CAA AC3* C . 0.000 CAA AO3* O . 0.000 CAA AP3* P . 0.000 CAA AO7 O . 0.000 CAA AO8 O . 0.000 CAA AO9 O . 0.000 CAA AC4* C . 0.000 CAA AO4* O . 0.000 CAA AC5* C . 0.000 CAA AO5* O . 0.000 CAA AP1 P . 0.000 CAA AO1 O . 0.000 CAA AO2 O . 0.000 CAA AO3 O . 0.000 CAA AP2 P . 0.000 CAA AO4 O . 0.000 CAA AO5 O . 0.000 CAA AO6 O . 0.000 CAA PC11 C . 0.000 CAA PC12 C . 0.000 CAA PC13 C . 0.000 CAA PC14 C . 0.000 CAA PC10 C . 0.000 CAA PO10 O . 0.000 CAA PC9 C . 0.000 CAA PO9 O . 0.000 CAA PN8 N . 0.000 CAA PC7 C . 0.000 CAA PC6 C . 0.000 CAA PC5 C . 0.000 CAA PO5 O . 0.000 CAA PN4 N . 0.000 CAA PC3 C . 0.000 CAA PC2 C . 0.000 CAA PS1 S . 0.000 CAA C1 C . 0.000 CAA O1 O . 0.000 CAA C2 C . 0.000 CAA C3 C . 0.000 CAA O3 O . 0.000 CAA C4 C . 0.000 CAA AH2 H . 0.000 CAA AH61 H . 0.000 CAA AH62 H . 0.000 CAA AH8 H . 0.000 CAA AH1* H . 0.000 CAA AH2* H . 0.000 CAA AHO2 H . 0.000 CAA AH3* H . 0.000 CAA HOA8 H . 0.000 CAA HOA9 H . 0.000 CAA AH4* H . 0.000 CAA AH51 H . 0.000 CAA AH52 H . 0.000 CAA HOA2 H . 0.000 CAA HOA5 H . 0.000 CAA H121 H . 0.000 CAA H122 H . 0.000 CAA H131 H . 0.000 CAA H132 H . 0.000 CAA H133 H . 0.000 CAA H141 H . 0.000 CAA H142 H . 0.000 CAA H143 H . 0.000 CAA H10 H . 0.000 CAA HO1 H . 0.000 CAA HN8 H . 0.000 CAA H71 H . 0.000 CAA H72 H . 0.000 CAA H61 H . 0.000 CAA H62 H . 0.000 CAA HN4 H . 0.000 CAA H31 H . 0.000 CAA H32 H . 0.000 CAA H21 H . 0.000 CAA H22 H . 0.000 CAA 'H2'1' H . 0.000 CAA 'H2'2' H . 0.000 CAA 'H4'1' H . 0.000 CAA 'H4'2' H . 0.000 CAA 'H4'3' 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 CAA AN1 AC2 single CAA AN1 AC6 double CAA AC2 AN3 double CAA AC2 AH2 single CAA AN3 AC4 single CAA AC4 AC5 double CAA AC4 AN9 single CAA AC5 AC6 single CAA AC5 AN7 single CAA AC6 AN6 single CAA AN6 AH61 single CAA AN6 AH62 single CAA AN7 AC8 double CAA AC8 AN9 single CAA AC8 AH8 single CAA AN9 AC1* single CAA AC1* AC2* single CAA AC1* AO4* single CAA AC1* AH1* single CAA AC2* AC3* single CAA AC2* AO2* single CAA AC2* AH2* single CAA AO2* AHO2 single CAA AC3* AC4* single CAA AC3* AO3* single CAA AC3* AH3* single CAA AO3* AP3* single CAA AP3* AO7 double CAA AP3* AO8 single CAA AP3* AO9 single CAA AO8 HOA8 single CAA AO9 HOA9 single CAA AC4* AC5* single CAA AC4* AO4* single CAA AC4* AH4* single CAA AC5* AO5* single CAA AC5* AH51 single CAA AC5* AH52 single CAA AO5* AP1 single CAA AP1 AO1 double CAA AP1 AO2 single CAA AP1 AO3 single CAA AO2 HOA2 single CAA AO3 AP2 single CAA AP2 AO4 double CAA AP2 AO5 single CAA AP2 AO6 single CAA AO5 HOA5 single CAA AO6 PC12 single CAA PC11 PC10 single CAA PC11 PC12 single CAA PC11 PC13 single CAA PC11 PC14 single CAA PC12 H121 single CAA PC12 H122 single CAA PC13 H131 single CAA PC13 H132 single CAA PC13 H133 single CAA PC14 H141 single CAA PC14 H142 single CAA PC14 H143 single CAA PC10 PC9 single CAA PC10 PO10 single CAA PC10 H10 single CAA PO10 HO1 single CAA PC9 PO9 double CAA PC9 PN8 single CAA PN8 PC7 single CAA PN8 HN8 single CAA PC7 PC6 single CAA PC7 H71 single CAA PC7 H72 single CAA PC6 PC5 single CAA PC6 H61 single CAA PC6 H62 single CAA PC5 PN4 single CAA PC5 PO5 double CAA PN4 PC3 single CAA PN4 HN4 single CAA PC3 PC2 single CAA PC3 H31 single CAA PC3 H32 single CAA PC2 PS1 single CAA PC2 H21 single CAA PC2 H22 single CAA PS1 C1 single CAA C1 C2 single CAA C1 O1 double CAA C2 C3 single CAA C2 'H2'1' single CAA C2 'H2'2' single CAA C3 C4 single CAA C3 O3 double CAA C4 'H4'1' single CAA C4 'H4'2' single CAA C4 'H4'3' single