TABLE 1.

Comparison of important bond lengths in ATPa obtained via gas phase (HF/6-31G) and QM/MM optimizations

Bond index	Bond length gas phase [Å]	Bond length QM/MM [Å]
Pα–Oα3	1.66	1.73
Oα3–Pβ	1.74	1.63
Pβ–Oβ3	1.65	1.67
Oβ3–Pγ	1.77	1.71
Pγ–Oγ1	1.62	1.61
Pγ–Oγ2	1.62	1.61
Pγ –Oγ3	1.61	1.58