(A) The Hanes-like CEST plot and (B) CEST–concentration calibration for (C) Yb–1,4,7,10-tetraazacyclododecane-N,N′,N″-triacetic acid-N‴-orthoaminoanilide (Yb–DO3A-oAA).6 The molecular model was constructed using CS MOPAC Pro v. 8.0 within Chem3D Ultra v. 8.0. A metal atom was inserted in the binding pocket of the model, and metal–ligand distances were constrained during final energy minimization with the MM2 force field.