Using molecular simulation and inherent structure ideas, we study the coordination number statistics for a Kr atom dissolved in liquid water with a classical force field. We quench compact Kr(H 2 O) n clusters extracted from the liquid. In order that stable cage structures enclosing the Kr atom be obtained with high probability upon quenching of the coordinating water, more water molecules than the mean liquid phase hydration number should be included. The stable enclosing cluster structures obtained here are not simply related to the cage structures of clathrate hydrates. These results confirm the central features of the coordination number distribution of the recent ab initio molecular dynamics work of Ashbaugh et al. [Biophys. Chem. 2003, 105, 321-336], and that distribution is further characterized in the wings of the previous results. In contradiction to a simple clathrate structure hypothesis, no magic number features are observed under the conditions of the present work.