The crystallographic complex obtained with 33 (Figure , middle) was in good agreement with the corresponding docking pose (Figure ). The experimentally obtained dihedral angles at the phenylene core (290° and 41°) were in the same range as in the complex with 30, and also 33 was found to sit in the minimum energy regions (Figure ). The T-stacking angle was slightly offset, which might be influenced by the fluorine atom pointing towards the protein surface and preventing a more perpendicular orientation. The methoxy group located opposite to the fluoro substituent had the same orientation as the methyl group of 30.