DI8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.34Å | |
| OXT | C | sing | 1.34Å | 1.23Å | |
| C | CA | sing | 1.51Å | 1.40Å | |
| CA | N | sing | 1.47Å | 1.49Å | |
| N | C8 | sing | 1.47Å | 1.49Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CA | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.51Å | 1.36Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.51Å | 1.41Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | OXT | 123.2° | 120.0° |
| O | C | CA | 117.0° | 120.0° |
| OXT | C | CA | 119.8° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| C | CA | N | 107.3° | 109.6° |
| C | CA | C1 | 116.1° | 109.7° |
| C | CA | HA | 109.0° | 109.6° |
| CA | N | C8 | 118.1° | 110.2° |
| CA | N | H | 107.3° | 111.0° |
| N | CA | C1 | 109.2° | 108.5° |
| N | CA | HA | 107.8° | 109.6° |
| C8 | N | H | 107.3° | 111.0° |
| N | C8 | C7 | 112.6° | 110.5° |
| N | C8 | H8 | 108.7° | 109.3° |
| N | C8 | H8A | 108.7° | 109.3° |
| CA | C1 | C2 | 106.9° | 110.0° |
| CA | C1 | H1 | 110.1° | 109.4° |
| CA | C1 | H1A | 110.1° | 109.3° |
| C1 | CA | HA | 107.3° | 109.8° |
| C2 | C1 | H1 | 110.1° | 109.4° |
| C2 | C1 | H1A | 110.1° | 109.4° |
| C1 | C2 | C7 | 121.1° | 121.6° |
| C1 | C2 | C3 | 119.1° | 118.5° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| C7 | C2 | C3 | 119.8° | 119.9° |
| C2 | C7 | C6 | 120.3° | 119.7° |
| C2 | C7 | C8 | 121.8° | 121.8° |
| C2 | C3 | C4 | 119.4° | 120.4° |
| C2 | C3 | H3 | 120.3° | 119.8° |
| C4 | C3 | H3 | 120.3° | 119.8° |
| C3 | C4 | C5 | 121.2° | 119.8° |
| C3 | C4 | H4 | 119.4° | 120.1° |
| C5 | C4 | H4 | 119.4° | 120.1° |
| C4 | C5 | C6 | 119.6° | 119.8° |
| C4 | C5 | H5 | 120.2° | 120.1° |
| C6 | C5 | H5 | 120.2° | 120.1° |
| C5 | C6 | C7 | 119.7° | 120.4° |
| C5 | C6 | H6 | 120.1° | 119.8° |
| C7 | C6 | H6 | 120.2° | 119.8° |
| C6 | C7 | C8 | 117.9° | 118.4° |
| C7 | C8 | H8 | 108.7° | 109.3° |
| C7 | C8 | H8A | 108.7° | 109.2° |
| H8 | C8 | H8A | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | OXT | CA | 176.9° | 179.7° |
| O | C | CA | N | 166.0° | 20.0° |
| O | C | OXT | HXT | 0.0° | 0.3° |
| O | C | CA | C1 | 43.6° | 99.0° |
| O | C | CA | HA | 77.6° | 140.4° |
| OXT | C | CA | N | 16.9° | 160.3° |
| OXT | C | CA | C1 | 139.3° | 80.7° |
| OXT | C | CA | HA | 99.5° | 39.9° |
| C | CA | N | C1 | 126.6° | 119.7° |
| C | CA | N | HA | 117.2° | 120.4° |
| C | CA | N | C8 | 88.7° | 169.0° |
| C | CA | N | H | 150.1° | 45.7° |
| CA | C | OXT | HXT | 176.9° | 180.0° |
| C | CA | C1 | HA | 122.1° | 120.5° |
| C | CA | C1 | C2 | 60.9° | 170.1° |
| C | CA | C1 | H1 | 58.6° | 69.7° |
| C | CA | C1 | H1A | 179.5° | 50.0° |
| CA | N | C8 | H | 121.2° | 123.4° |
| N | CA | C1 | HA | 116.5° | 119.8° |
| N | CA | C1 | C2 | 60.4° | 50.5° |
| N | CA | C1 | H1 | 180.0° | 170.6° |
| N | CA | C1 | H1A | 59.2° | 69.7° |
| CA | N | C8 | C7 | 3.0° | 52.6° |
| CA | N | C8 | H8 | 117.4° | 67.7° |
| CA | N | C8 | H8A | 123.5° | 172.8° |
| C8 | N | CA | C1 | 37.9° | 71.3° |
| N | C8 | C7 | C2 | 24.0° | 17.7° |
| N | C8 | C7 | C6 | 155.1° | 162.7° |
| N | C8 | C7 | H8 | 120.5° | 120.3° |
| N | C8 | C7 | H8A | 120.4° | 120.2° |
| N | C8 | H8 | H8A | 118.6° | 119.5° |
| C8 | N | CA | HA | 154.2° | 48.6° |
| H | N | CA | C1 | 83.3° | 165.4° |
| H | N | C8 | C7 | 124.3° | 176.0° |
| H | N | C8 | H8 | 3.8° | 55.6° |
| H | N | C8 | H8A | 115.3° | 63.8° |
| H | N | CA | HA | 32.9° | 74.7° |
| CA | C1 | C2 | H1 | 119.6° | 120.1° |
| CA | C1 | C2 | H1A | 119.6° | 120.1° |
| CA | C1 | H1 | H1A | 121.2° | 119.7° |
| CA | C1 | C2 | C7 | 44.7° | 17.1° |
| CA | C1 | C2 | C3 | 136.9° | 163.0° |
| C2 | C1 | H1 | H1A | 121.2° | 119.8° |
| C1 | C2 | C7 | C3 | 178.4° | 179.9° |
| C1 | C2 | C3 | C4 | 178.7° | 179.8° |
| C1 | C2 | C3 | H3 | 1.4° | 0.3° |
| C1 | C2 | C7 | C6 | 179.0° | 179.7° |
| C1 | C2 | C7 | C8 | 1.8° | 0.7° |
| C2 | C1 | CA | HA | 177.0° | 69.3° |
| H1 | C1 | C2 | C7 | 164.3° | 137.2° |
| H1 | C1 | C2 | C3 | 17.3° | 42.9° |
| H1 | C1 | CA | HA | 63.5° | 50.8° |
| H1A | C1 | C2 | C7 | 74.9° | 103.0° |
| H1A | C1 | C2 | C3 | 103.5° | 76.9° |
| H1A | C1 | CA | HA | 57.4° | 170.5° |
| C7 | C2 | C3 | C4 | 0.2° | 0.1° |
| C7 | C2 | C3 | H3 | 179.8° | 179.8° |
| C2 | C7 | C6 | C5 | 0.5° | 0.1° |
| C2 | C7 | C6 | C8 | 179.2° | 179.6° |
| C2 | C7 | C6 | H6 | 179.5° | 179.8° |
| C2 | C7 | C8 | H8 | 96.4° | 102.6° |
| C2 | C7 | C8 | H8A | 144.5° | 138.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C2 | C7 | C6 | 0.6° | 0.2° |
| C3 | C2 | C7 | C8 | 179.8° | 179.4° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.2° |
| C3 | C4 | C5 | H5 | 179.6° | 179.9° |
| H3 | C3 | C4 | C5 | 179.7° | 180.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.7° | 179.9° |
| H4 | C4 | C5 | H5 | 0.3° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 179.7° | 179.5° |
| H5 | C5 | C6 | C7 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| C6 | C7 | C8 | H8 | 84.4° | 77.0° |
| C6 | C7 | C8 | H8A | 34.7° | 42.4° |
| H6 | C6 | C7 | C8 | 0.3° | 0.6° |
| C7 | C8 | H8 | H8A | 118.6° | 119.5° |
