Table 1. Metric parameters of PIP–TPE and PIP–TPEH+(soln) in the ground state (S0) and first excited state (S1). For the labeling scheme see Fig. 7c. Bond lengths (d) are given in Å, and angles in °.
| Metric parameter | PIP–TPE | PIP–TPEH+ in S0 | PIP–TPEH+ in S1 |
| d(C2–C3) | 1.492 | 1.491 | 1.463 |
| d(C3–C4) | 1.492 | 1.492 | 1.472 |
| d(C3–C6) | 1.368 | 1.367 | 1.485 |
| d(C6–C7) | 1.487 | 1.488 | 1.436 |
| d(C7–C8) | 1.402 | 1.407 | 1.428 |
| d(C8–C9) | 1.393 | 1.387 | 1.378 |
| d(C9–C10) | 1.410 | 1.413 | 1.421 |
| d(C10–C11) | 1.413 | 1.409 | 1.419 |
| d(C11–C12) | 1.388 | 1.394 | 1.383 |
| d(C12–C7) | 1.407 | 1.402 | 1.425 |
| d(C6–C13) | 1.488 | 1.490 | 1.446 |
| d(C13–C14) | 1.407 | 1.401 | 1.466 |
| d(C14–C15) | 1.387 | 1.394 | 1.522 |
| d(C15–C16) | 1.412 | 1.405 | 1.513 |
| d(C16–C17) | 1.409 | 1.408 | 1.512 |
| d(C17–C18) | 1.394 | 1.398 | 1.525 |
| d(C18–C13) | 1.402 | 1.407 | 1.458 |
| d(C10–N1) | 1.407 | 1.408 | 1.389 |
| d(C16–N2) | 1.409 | 1.420 | 1.414 |
| ∠(C2–C3–C4) | 115.03 | 115.10 | 124.04 |
| ∠(C7–C6–C13) | 115.27 | 115.08 | 123.74 |
| ∑ of angles around N1 | 346.94 | 345.29 | 351.95 |
| ∑ of angles around N2 | 346.19 | 344.78 | 345.86 |
| τ (C1–C2–C3–C6) | 133.75 | –133.35 | –156.06 |
| τ (C5–C4–C3–C6) | –133.61 | –133.56 | –151.93 |
| τ (C3–C6–C13–C14) | 47.04 | 49.23 | 23.87 |
| τ (C3–C6–C7–C12) | –135.40 | –135.81 | –157.46 |
| τ (C9–C10–N1–C19) | –5.61 | 51.14 | 40.36 |
| τ (C17–C16–N2–C20) | 7.38 | –55.40 | –55.49 |
| τ (C2–C3–C6–C7) | 24.32 | 23.44 | 82.41 |