KDD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.50Å | 1.40Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| O1A | C1 | doub | 1.22Å | 1.27Å | |
| C3 | C2 | doub | 1.33Å | 1.41Å | |
| C2 | C1 | sing | 1.47Å | 1.53Å | |
| C2 | O6 | sing | 1.36Å | 1.38Å | |
| C1 | O1B | sing | 1.35Å | 1.25Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C6 | O6 | sing | 1.43Å | 1.46Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| O7 | C7 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | O8 | sing | 1.43Å | 1.43Å | |
| C4 | O4 | sing | 1.43Å | 1.46Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 122.6° | 109.5° |
| C4 | C3 | C2 | 112.9° | 122.3° |
| C3 | C4 | O4 | 118.4° | 109.5° |
| C4 | C3 | H3 | 123.5° | 118.9° |
| C3 | C4 | H4 | 93.2° | 109.5° |
| C4 | C5 | C6 | 100.8° | 108.2° |
| C5 | C4 | O4 | 118.2° | 109.0° |
| C4 | C5 | H51 | 111.6° | 109.7° |
| C4 | C5 | H52 | 111.6° | 109.8° |
| C5 | C4 | H4 | 92.8° | 109.9° |
| O1A | C1 | C2 | 121.8° | 120.0° |
| O1A | C1 | O1B | 125.1° | 120.0° |
| C3 | C2 | C1 | 124.0° | 118.5° |
| C3 | C2 | O6 | 121.3° | 123.0° |
| C2 | C3 | H3 | 123.6° | 118.8° |
| C1 | C2 | O6 | 114.6° | 118.5° |
| C2 | C1 | O1B | 113.1° | 120.0° |
| C2 | O6 | C6 | 120.3° | 117.6° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| C5 | C6 | O6 | 111.8° | 108.3° |
| C5 | C6 | C7 | 115.7° | 109.7° |
| C5 | C6 | H6 | 105.7° | 109.7° |
| C6 | C5 | H51 | 111.6° | 109.7° |
| C6 | C5 | H52 | 111.6° | 109.7° |
| O6 | C6 | C7 | 110.6° | 109.7° |
| O6 | C6 | H6 | 106.6° | 109.7° |
| C6 | C7 | O7 | 106.3° | 109.5° |
| C6 | C7 | C8 | 114.8° | 109.5° |
| C7 | C6 | H6 | 105.7° | 109.7° |
| C6 | C7 | H7 | 108.5° | 109.5° |
| O7 | C7 | C8 | 108.3° | 109.4° |
| O7 | C7 | H7 | 110.2° | 109.4° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| C7 | C8 | O8 | 109.9° | 109.5° |
| C8 | C7 | H7 | 108.6° | 109.5° |
| C7 | C8 | H81 | 109.3° | 109.4° |
| C7 | C8 | H82 | 109.4° | 109.5° |
| O8 | C8 | H81 | 109.3° | 109.5° |
| O8 | C8 | H82 | 109.3° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| O4 | C4 | H4 | 93.0° | 109.4° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| H81 | C8 | H82 | 109.5° | 109.4° |
| H51 | C5 | H52 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | O4 | 169.4° | 119.8° |
| C3 | C4 | C5 | H4 | 95.6° | 120.3° |
| C4 | C3 | C2 | H3 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 163.4° | 179.9° |
| C4 | C3 | C2 | O6 | 16.9° | 0.2° |
| C3 | C4 | C5 | C6 | 56.6° | 46.9° |
| C3 | C4 | O4 | H4 | 95.2° | 120.0° |
| C3 | C4 | C5 | H51 | 175.1° | 72.7° |
| C3 | C4 | C5 | H52 | 62.0° | 166.6° |
| C3 | C4 | O4 | HO4 | 180.0° | 59.9° |
| C5 | C4 | C3 | C2 | 39.1° | 17.0° |
| C4 | C5 | C6 | H51 | 118.6° | 119.6° |
| C4 | C5 | C6 | H52 | 118.6° | 119.8° |
| C4 | C5 | C6 | O6 | 52.6° | 63.0° |
| C4 | C5 | C6 | C7 | 179.6° | 177.3° |
| C5 | C4 | O4 | H4 | 94.9° | 120.2° |
| C4 | C5 | C6 | H6 | 63.0° | 56.8° |
| C4 | C5 | H51 | H52 | 124.1° | 120.7° |
| C5 | C4 | C3 | H3 | 140.9° | 162.7° |
| C5 | C4 | O4 | HO4 | 10.1° | 179.8° |
| O1A | C1 | C2 | C3 | 13.7° | 0.3° |
| O1A | C1 | C2 | O1B | 179.4° | 179.8° |
| O1A | C1 | C2 | O6 | 166.5° | 180.0° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.0° |
| C3 | C2 | C1 | O6 | 179.8° | 179.7° |
| C3 | C2 | C1 | O1B | 166.9° | 179.5° |
| C3 | C2 | O6 | C6 | 21.1° | 16.4° |
| C2 | C3 | C4 | O4 | 130.3° | 102.5° |
| C2 | C3 | C4 | H4 | 134.6° | 137.6° |
| C1 | C2 | O6 | C6 | 159.1° | 163.3° |
| C2 | C1 | O1B | HO1B | 179.3° | 179.7° |
| C1 | C2 | C3 | H3 | 16.6° | 0.4° |
| O6 | C2 | C1 | O1B | 12.9° | 0.2° |
| C2 | O6 | C6 | C5 | 42.1° | 47.9° |
| C2 | O6 | C6 | C7 | 172.6° | 167.5° |
| C2 | O6 | C6 | H6 | 72.9° | 71.9° |
| O6 | C2 | C3 | H3 | 163.1° | 179.9° |
| C5 | C6 | O6 | C7 | 130.5° | 119.7° |
| C5 | C6 | O6 | H6 | 115.0° | 119.8° |
| C5 | C6 | C7 | H6 | 116.6° | 120.5° |
| C5 | C6 | C7 | O7 | 161.4° | 61.1° |
| C5 | C6 | C7 | C8 | 78.8° | 178.9° |
| C6 | C5 | C4 | O4 | 112.9° | 72.9° |
| C5 | C6 | C7 | H7 | 42.9° | 58.9° |
| C6 | C5 | H51 | H52 | 124.0° | 120.6° |
| C6 | C5 | C4 | H4 | 152.2° | 167.2° |
| O6 | C6 | C7 | H6 | 115.0° | 120.6° |
| O6 | C6 | C7 | O7 | 70.1° | 180.0° |
| O6 | C6 | C7 | C8 | 49.6° | 60.0° |
| O6 | C6 | C7 | H7 | 171.4° | 60.0° |
| O6 | C6 | C5 | H51 | 171.2° | 56.7° |
| O6 | C6 | C5 | H52 | 66.0° | 177.3° |
| C6 | C7 | O7 | C8 | 123.9° | 120.0° |
| C6 | C7 | O7 | H7 | 117.4° | 120.0° |
| C6 | C7 | C8 | H7 | 121.7° | 120.1° |
| C6 | C7 | C8 | O8 | 149.6° | 175.0° |
| C6 | C7 | C8 | H81 | 29.6° | 55.0° |
| C6 | C7 | C8 | H82 | 90.3° | 65.0° |
| C6 | C7 | O7 | HO7 | 180.0° | 60.0° |
| C7 | C6 | C5 | H51 | 61.0° | 63.0° |
| C7 | C6 | C5 | H52 | 61.8° | 57.6° |
| O7 | C7 | C8 | H7 | 119.6° | 120.0° |
| O7 | C7 | C8 | O8 | 91.7° | 65.0° |
| O7 | C7 | C6 | H6 | 44.9° | 59.4° |
| O7 | C7 | C8 | H81 | 148.2° | 175.0° |
| O7 | C7 | C8 | H82 | 28.3° | 55.0° |
| C7 | C8 | O8 | H81 | 120.1° | 120.0° |
| C7 | C8 | O8 | H82 | 120.1° | 120.1° |
| C8 | C7 | C6 | H6 | 164.7° | 60.5° |
| C7 | C8 | H81 | H82 | 119.8° | 120.0° |
| C7 | C8 | O8 | HO8 | 180.0° | 179.9° |
| C8 | C7 | O7 | HO7 | 56.0° | 60.0° |
| O8 | C8 | C7 | H7 | 27.9° | 54.9° |
| O8 | C8 | H81 | H82 | 119.8° | 120.0° |
| O4 | C4 | C5 | H51 | 5.7° | 167.5° |
| O4 | C4 | C5 | H52 | 128.5° | 46.9° |
| O4 | C4 | C3 | H3 | 49.7° | 77.8° |
| H6 | C6 | C7 | H7 | 73.6° | 179.4° |
| H6 | C6 | C5 | H51 | 55.6° | 176.4° |
| H6 | C6 | C5 | H52 | 178.4° | 63.0° |
| H7 | C7 | C8 | H81 | 92.1° | 65.1° |
| H7 | C7 | C8 | H82 | 148.0° | 175.0° |
| H7 | C7 | O7 | HO7 | 62.6° | 180.0° |
| H81 | C8 | O8 | HO8 | 59.9° | 60.0° |
| H82 | C8 | O8 | HO8 | 60.0° | 60.0° |
| H51 | C5 | C4 | H4 | 89.3° | 47.6° |
| H52 | C5 | C4 | H4 | 33.6° | 73.1° |
| H3 | C3 | C4 | H4 | 45.4° | 42.2° |
| H4 | C4 | O4 | HO4 | 84.7° | 60.1° |
