All analyses were performed on the trajectories of the unbiased replica. In the literature, NOE distances between hydrogens are usually tabulated in terms of the corresponding heavy atoms. This information was translated into pairs of indices for the hydrogen atoms. Because the parameterization schemes of the different force fields lead to different atom orders, the assignment was done once per compound (using the OpenFF 2 topology) and transferred to the other topologies by aligning the molecular graphs. Prochiral hydrogens were assigned to best match the restraints, unless further information was available. NOE distances of equivalent hydrogens (e.g., in a methyl group) were averaged as