| Bond parameters | AA | |
| Neutral | Diradical | |
| C1-C2 | 1.408 | 1.493 |
| C2-C3 | 1.398 | 1.462 |
| C3-C4 | 1.388 | 1.355 |
| C4-C5 | 1.394 | 1.438 |
| C5-C6 | 1.387 | 1.358 |
| C6-C1 | 1.403 | 1.441 |
| C2-O1 | 1.368 | 1.235 |
| O1-H11 | 0.963 | - |
| C1-C7 | 1.497 | 1.394 |
| C7-N1 | 1.280 | 1.363 |
| N1-C8 | 1.402 | 1.286 |
| C8-C9 | 1.411 | 1.533 |
| C9-C10 | 1.394 | 1.472 |
| C10-C11 | 1.393 | 1.348 |
| C11-C12 | 1.392 | 1.454 |
| C12-C13 | 1.391 | 1.350 |
| C13-C8 | 1.400 | 1.457 |
| C9-O2 | 1.370 | 1.215 |
| O2-H10 | 0.962 | - |
| C7-C14 | 1.511 | 1.507 |
| C6-C1-C2 | 117.41 | 118.94 |
| C1-C2-C3 | 120.44 | 115.85 |
| C2-C3-C4 | 120.69 | 121.97 |
| C3-C4-C5 | 119.75 | 121.34 |