1. Hydrogen bonds between the studied antiviral compounds and spike-ACE2 with occupancy time more than 20%.
| Number | Acceptor | Donor H | Donor | Distance (Å) | Angle (°) | Occupancy (%) |
| a,b, and cAtom indexes were shown in Supplementary Fig. 5, 6, and 7 respectively, available online. | ||||||
| Between remdesivir and spike-ACE2a | ||||||
| 1 | OE@Glu17@ACE2 | H29@remdesivir | N6@remdesivir | 2.90 | 159.3 | 71.3 |
| 2 | OG@Ser480@spike | H30@ remdesivir | N6@remdesivir | 3.08 | 159.5 | 28.2 |
| Between tenofovir and spike-ACE2b | ||||||
| 1 | OE1@Gln479@spike | H29@tenoforvir | N3@tenoforvir | 2.97 | 161.6 | 49.1 |
| 2 | O@Ser480@spike | H29@tenoforvir | N3@tenoforvir | 2.92 | 154.8 | 34.2 |
| 3 | ND1@Hie16@ACE2 | H30@tenoforvir | N3@tenoforvir | 3.13 | 158.7 | 29.3 |
| 4 | N2@tenoforvir | H@Ser480@spike | N@Ser480@spike | 3.08 | 160.5 | 83.2 |
| 5 | O9@tenoforvir | H@Phe476@spike | N@Phe476@spike | 3.06 | 160.9 | 31.4 |
| Between lopinavir and spike-ACE2c | ||||||
| 1 | OE@Glu17@ACE2 | H33@lopinavir | N4@lopinavir | 2.98 | 156.9 | 87.9 |
| 2 | O1@lopinavir | H@Ser480@spike | N@Ser480@spike | 2.94 | 156.2 | 96.8 |
| 3 | O4@lopinavir | HZ@Lys13@ACE2 | NZ@Lys13@ACE2 | 2.90 | 155.9 | 71.3 |