Table 5. Selected geometrical parameters (°, Å) of the averaged simulated structure, evaluated by Freehelix code.
| Pair/step | Propeller | Buckle | Helical twist | Roll | Cup | Slide |
|---|---|---|---|---|---|---|
| 1 | –0.5 (–5.6) | –28.9 (2.6) | – | – | – | – |
| 2/1-2 | –2.3 (–6.6) | 14.7 (–0.1) | 33.6 (33.3) | –12.6 ( 6.4) | 43.5 (–2.7) | –0.0 (–1.5) |
| 3/2-3 | –2.0 (–8.7) | –2.2 (1.3) | 26.3 (34.0) | 0.6 (–1.3) | –16.9 ( 1.5) | –0.6 (–2.0) |
| 4/3-4 | –2.9 (–8.4) | –8.12 (–0.5) | 34.6 (27.7) | 5.1 ( 4.4) | –6.0 (–1.8) | –0.1 (–1.9) |
| 5/4-5 | –7.6 (–11.3) | –3.8 (6.8) | 31.1 (33.2) | 4.3 ( 2.5) | 4.3 ( 7.3) | –0.8 (–1.4) |
| 6/5-6 | –9.0 (–7.4) | 6.6 (7.6) | 32.0 (33.2) | 4.7 ( 4.8) | 10.4 ( 0.9) | –1.2 (–1.6) |
| 7/6-7 | –3.6 (–7.2) | 7.5 (–6.9) | 37.5 (28.7) | –0.3 ( 4.7) | 0.9 (–14.5) | –0.4 (–0.6) |
| 8/7-8 | –3.4 (–12.5) | 3.4 (–9.3) | 25.8 (33.5) | 3.3 ( 3.1) | –4.1 (–2.4) | –0.5 (–1.2) |
| 9/8-9 | –4.8 (–8.9) | 1.5 (–4.2) | 36.3 (32.4) | 1.4 ( 2.0) | –1.9 ( 5.0) | 0.1 (–1.5) |
| 10/9-10 | –12.5 (–7.9) | 6.3 (0.9) | 33.9 (31.3) | 8.0 ( 5.8) | 4.9 ( 5.1) | –0.0 (–1.7) |
| 11/10-11 | –16.6 (–2.0) | 3.4 (–2.0) | 32.8 (32.7) | –4.2 (–3.4) | –3.0 (–2.9) | –0.6 (–2.0) |
| 12/11-12 | –26.0 (7.1 ) | 34.6 (–23.6) | 35.5 (23.0) | 14.3 (10.4) | 31.25 (–21.6) | 0.9 (–1.6) |
The values in parentheses show the respective crystal values.