Table 1. Average Oδ2–C(x) Distances (in angstroms) Calculated from the Structures from the End of Each of Ten 15 ps Unrestrained QM/MM MD Simulations Performed for the t-SO, t-DPPO(1), and t-DPPO(2) Systems.

model system	Oδ2–C(1)	Oδ2–C(2)
t-SO	2.91 ± 0.27	3.77 ± 0.44
t-DPPO(1)	3.21 ± 0.38	3.32 ± 0.24
t-DPPO(2)	2.76 ± 0.17	3.40 ± 0.25