| System | Before binding | After binding |
| O3@BB1 | 0.001 | −0.094 |
| NO@BB1 | 0.00 | −0.028 |
| O3@BB2 | 0.001 | −0.165 |
| NO@BB2 | 0.00 | −0.020 |
| O3@Linker1 | 0.001 | −0.267 |
| NO@Linker1 | 0.00 | −0.056 |
| O3@Linker2 | 0.001 | 0.000 |
| NO@Linker2 | 0.00 | −0.044 |