Bond lengths and distance between atoms closed to the hydrogen vacancy as labelled in Fig. 2. The numbers of chemical bonds are related to those labelled in Fig. 2(b). The units are in Å.

Bonds/distance	Pristine ADP	VH1	VH2
1	1.200	—	1.343	—	—
2	1.039	1.038	—	1.006	1.035
3	1.551	1.542	1.528	1.501	1.682
4	1.200	1.201	1128	1.207	1.195
O1–O2	2.401	2.387	2.437	2.882	1.488