For each ith bond, a dihedral angle θ i = ±90 indicates that the two groups around the σ i or π i bond are completely out of plane with each other (p i = 0), while θ i = ±180 indicates that they are completely planar (p i = 1). A value of p i between 0 and 1 is added to the sum, so that if all dihedrals were planar, the planarity of the molecule would be P = 10, while if all dihedrals were completely out of plane, then P = 0. A value of planarity around 8.7 is observed for the QM-sampled moiety, while this value decreases to 7.5 for the MM-sampled moiety (see timeline and distributions in Figs. and, respectively). The higher planarity observed for the QM-sampled moiety indicates that this structure is more planar due to a higher conjugation. We have evaluated all ten dihedrals, and those that cause this difference in planarity mainly are those around σ 1 (Figs. and) and σ 2 (Figs. and). The rest of the dihedrals (σ i and π i where i = 3, 4 and 5) are very sim-ilar in the MM-and QM-sampled moieties, as shown in Fig. . The scripting functionality in VIAMD software has been used to investigate the timeline and distributions of BLA and planarity.