Here, we found that the cause for the LS-HS changes in shell geometries did not originate from changes in the direct solute-shell interactions, but rather in changes in interactions between the water molecules themselves, induced by the geometric and electronic changes within the complex. This, again, increases the challenge for purely pairwise additive models such as OPLS/TIP4PEW, which cannot describe changes in water-water interactions due to e.g. polarization induced by the electronic density of the complex. Diving deeper into the many-body interactions of the shell, we found that almost 19% of the total interaction energy of the HS state is from non-pairwise additive interactions, almost twice as much as for the LS state, indicating that even relatively small electronic and geometric perturbations of the system can rather drastically change the ratio with which the terms in the many body expansion convergence to zero. Future work on similar systems should then strive to strike the right balance between choosing models that include these kinds of effects, while keeping in mind what other effects on the sampled structure can be caused by the limits demanded by increases in computational cost, such as finite-size simulation effects, basis set superposition errors, and shorter sampling times.