Table 3.

Inter-atomic distances [Å] in the saddle point of metaphosphate formation ^[a]

nP [b]		Pγ-Oβγ [c]	Pγ-Oa [d]
0		2.32	2.83
1	α	1.92	2.47
1	β	1.72	2.51
2	αβ	1.85	2.45
2	βγ	2.02	2.34
2	αγ	2.12	2.33
3	αβγ	1.98	2.40

^[a] Structures corresponding to the energy ΔE ₁ ^ǂ in Table 2. ^[b] n_P is the number of protons on the triphosphate (α, β and γ indicate which phosphate is protonated. ^[c] Distance between P_γ and the leaving oxygen O_βγ (see Fig. 1d for atomic nomenclature). ^[d] Distance between P_γ and the attacking oxygen of water W_a