Table 1.

Number of hydrogen bonds (HBs) identified along the dynamics, HBs that last for more than half of the simulation time (long‐lived HBs), total number of interacting pairs, average value of the D–A distance r _D‐A and average value of the d–H–A angle θ _D‐H‐A for the three hydrogen bond categories. The geometrical parameters are shown in Scheme 1 d.

HB pair [a]	Total HBs	Long‐lived HBs	Number of pairs	r D‐A [Å]	θ D‐H‐A [°]
H–H	424	12	116 886	2.70	160
H–D	249	27	113 050	2.67	162
d–D	76	7	780	2.85	157

[a] H–H stands for a head–head pair, H–D for a head–drug pair, and D–D for a drug–drug pair.