Table 3.
Entry | CSD symbol[a] | Tripeptide | Chirality chain | Distances [Å] | Attraction CαN/C′O angles [°] | Comments | ||||
---|---|---|---|---|---|---|---|---|---|---|
Config. Cα |
Ocis‐C′‐Cα‐N ψ [°] |
Otrans(Namide)‐C′α‐Ocis
θ [°] |
Ocis−N | Ocis−C(iPr) | N‐Cα‐C′(O) | (iPr)C‐Cα‐C′(O) | ||||
1 | DVLTLV10[b] | Val‐Trp‐Val | DLL | 15.58 | 177.88 | 2.87 | 3.07 | 107.25 | 110.44 | amino end (D) |
2 | AQOWAE | Val‐Gly‐Gly | L | −0.79 | −179.35 | 2.70 | 3.52 | 109.44 | 111.35 | carboxy end, HCl |
3 | BEVYIL | Val‐Val‐Val | LLL | −31.74 | −176.74 | 2.75 | 3.26 | 109.74 | 109.47 | carboxy end, CF3COOH |
4 | XEPZAU(1) | Val‐Ile‐Ala | LLL | −42.92 | −177.06 | 2.74 | 3.15 | 107.71 | 112.67 | |
5 | BEVYIL | Val‐Val‐Val | LLL | −43.80 | −176.67 | 2.76 | 3.06 | 107.23 | 108.82 | amino end, CF3COOH |
6 | XEPZAU(2) | Val‐Ile‐Ala | LLL | −44.68 | −174.99 | 2.74 | 3.08 | 107.34 | 110.63 | |
7 | XEPZAU(3) | Val‐Ile‐Ala | LLL | −46.51 | −178.50 | 2.74 | 3.05 | 105.97 | 110.19 | |
8 | XEPZAU(4) | Val‐Ile‐Ala | LLL | −47.69 | −177.44 | 2.76 | 3.05 | 106.91 | 110.16 | |
9 | BEVYIL | Val‐Val‐Val | LLL | −50.01 | −177.49 | 2.81 | 3.06 | 108.95 | 110.31 | carboxy end |
10 | CUWRUH | Gly‐Gly‐Val | L | −50.71 | −180.21 | 2.86 | 3.11 | 110.28 | 111.96 | |
11 | DVLTLV10 | Val‐Trp‐Val | DLL | −52.20 | −178.29 | 2.62 | 3.35 | 110.03 | 111.68 | carboxy end (L) |
12 | BEVYIL | Val‐Val‐Val | LLL | −54.03 | −178.68 | 2.82 | 3.03 | 106.78 | 109.25 | middle CF3COOH |
13 | BEVYIL | Val‐Val‐Val | LLL | −54.47 | −176.94 | 2.89 | 2.96 | 106.41 | 108.78 | amino end |
14 | COPBIS10 | Val‐Gly‐Gly | L | −58.32 | −178.58 | 2.86 | 3.00 | 107.05 | 110.78 | amino end |
15 | BEVYIL | Val‐Val‐Val | LLL | −58.51 | −179.75 | 2.84 | 3.01 | 106.02 | 110.55 | middle |
Average | −43.46 | −177.91 | 2.78 | 3.12 | 107.81 | 110.47 |
[a] Parenthesis ( ) indicate independent molecules in the unit cell. [b] For average calculation rotation angle and pyramidalization angle inverted.