KDB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.43Å | 1.54Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | C1 | sing | 1.51Å | 1.55Å | |
| C2 | C3 | sing | 1.50Å | 1.42Å | |
| C2 | O6 | sing | 1.43Å | 1.46Å | |
| O1B | C1 | sing | 1.34Å | 1.23Å | |
| C1 | O1A | doub | 1.21Å | 1.27Å | |
| C3 | C4 | doub | 1.30Å | 1.41Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.50Å | 1.42Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.53Å | 1.56Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| O6 | C6 | sing | 1.43Å | 1.45Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | O7 | sing | 1.43Å | 1.43Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| O8 | C8 | sing | 1.43Å | 1.43Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O2 | C2 | C1 | 107.9° | 109.3° |
| O2 | C2 | C3 | 109.6° | 109.4° |
| O2 | C2 | O6 | 109.9° | 109.4° |
| C1 | C2 | C3 | 108.6° | 109.4° |
| C1 | C2 | O6 | 109.4° | 109.4° |
| C2 | C1 | O1B | 116.4° | 120.0° |
| C2 | C1 | O1A | 118.6° | 120.0° |
| C3 | C2 | O6 | 111.4° | 110.0° |
| C2 | C3 | C4 | 122.7° | 122.9° |
| C2 | C3 | H3 | 118.7° | 118.6° |
| C2 | O6 | C6 | 118.1° | 113.2° |
| O1B | C1 | O1A | 125.0° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| C4 | C3 | H3 | 118.7° | 118.6° |
| C3 | C4 | C5 | 122.3° | 122.5° |
| C3 | C4 | H4 | 118.8° | 118.8° |
| C5 | C4 | H4 | 118.8° | 118.8° |
| C4 | C5 | C6 | 113.1° | 109.6° |
| C4 | C5 | H51 | 108.6° | 109.5° |
| C4 | C5 | H52 | 108.6° | 109.4° |
| C6 | C5 | H51 | 108.6° | 109.5° |
| C6 | C5 | H52 | 108.6° | 109.4° |
| C5 | C6 | O6 | 106.7° | 108.3° |
| C5 | C6 | C7 | 116.6° | 109.7° |
| C5 | C6 | H6 | 107.7° | 109.6° |
| H51 | C5 | H52 | 109.5° | 109.4° |
| O6 | C6 | C7 | 108.6° | 109.8° |
| O6 | C6 | H6 | 109.1° | 109.7° |
| C7 | C6 | H6 | 108.0° | 109.7° |
| C6 | C7 | C8 | 113.7° | 109.4° |
| C6 | C7 | O7 | 109.3° | 109.5° |
| C6 | C7 | H7 | 108.1° | 109.4° |
| C8 | C7 | O7 | 108.2° | 109.5° |
| C8 | C7 | H7 | 108.1° | 109.5° |
| C7 | C8 | O8 | 111.7° | 109.5° |
| C7 | C8 | H8 | 108.9° | 109.5° |
| C7 | C8 | H8A | 108.9° | 109.4° |
| O7 | C7 | H7 | 109.5° | 109.5° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| O8 | C8 | H8 | 108.9° | 109.5° |
| O8 | C8 | H8A | 108.9° | 109.4° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| H8 | C8 | H8A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C1 | C3 | 118.7° | 119.7° |
| O2 | C2 | C1 | O6 | 119.5° | 119.7° |
| O2 | C2 | C3 | O6 | 121.8° | 120.2° |
| O2 | C2 | C1 | O1B | 47.3° | 65.0° |
| O2 | C2 | C1 | O1A | 134.3° | 115.1° |
| O2 | C2 | C3 | C4 | 117.9° | 104.6° |
| O2 | C2 | C3 | H3 | 62.1° | 75.4° |
| O2 | C2 | O6 | C6 | 81.1° | 69.9° |
| HO2 | O2 | C2 | C1 | 180.0° | 60.1° |
| HO2 | O2 | C2 | C3 | 61.9° | 59.6° |
| HO2 | O2 | C2 | O6 | 60.9° | 179.8° |
| C1 | C2 | C3 | O6 | 120.5° | 120.2° |
| C2 | C1 | O1B | O1A | 178.3° | 179.9° |
| C1 | C2 | C3 | C4 | 124.4° | 135.7° |
| C1 | C2 | C3 | H3 | 55.6° | 44.3° |
| C1 | C2 | O6 | C6 | 160.7° | 170.4° |
| C2 | C1 | O1B | HO1B | 178.3° | 180.0° |
| C3 | C2 | C1 | O1B | 71.5° | 54.7° |
| C3 | C2 | C1 | O1A | 106.9° | 125.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 7.9° | 0.4° |
| C2 | C3 | C4 | H4 | 172.0° | 179.5° |
| C3 | C2 | O6 | C6 | 40.6° | 50.3° |
| O6 | C2 | C1 | O1B | 166.7° | 175.2° |
| O6 | C2 | C1 | O1A | 14.9° | 4.7° |
| O6 | C2 | C3 | C4 | 3.9° | 15.5° |
| O6 | C2 | C3 | H3 | 176.1° | 164.4° |
| C2 | O6 | C6 | C5 | 60.2° | 68.2° |
| C2 | O6 | C6 | C7 | 173.3° | 172.0° |
| C2 | O6 | C6 | H6 | 55.8° | 51.4° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 13.5° | 16.6° |
| C3 | C4 | C5 | H51 | 134.1° | 136.7° |
| C3 | C4 | C5 | H52 | 107.0° | 103.4° |
| H3 | C3 | C4 | C5 | 172.1° | 179.6° |
| H3 | C3 | C4 | H4 | 8.0° | 0.5° |
| C4 | C5 | C6 | H51 | 120.5° | 120.1° |
| C4 | C5 | C6 | H52 | 120.5° | 120.0° |
| C4 | C5 | H51 | H52 | 118.3° | 119.9° |
| C4 | C5 | C6 | O6 | 43.9° | 47.8° |
| C4 | C5 | C6 | C7 | 165.4° | 167.6° |
| C4 | C5 | C6 | H6 | 73.1° | 72.0° |
| H4 | C4 | C5 | C6 | 166.5° | 163.4° |
| H4 | C4 | C5 | H51 | 45.9° | 43.3° |
| H4 | C4 | C5 | H52 | 73.0° | 76.7° |
| C6 | C5 | H51 | H52 | 118.4° | 119.9° |
| C5 | C6 | O6 | C7 | 126.4° | 119.7° |
| C5 | C6 | O6 | H6 | 116.1° | 119.7° |
| C5 | C6 | C7 | H6 | 121.3° | 120.4° |
| C5 | C6 | C7 | C8 | 58.8° | 180.0° |
| C5 | C6 | C7 | O7 | 62.2° | 60.0° |
| C5 | C6 | C7 | H7 | 178.8° | 60.0° |
| H51 | C5 | C6 | O6 | 164.4° | 167.9° |
| H51 | C5 | C6 | C7 | 74.1° | 72.3° |
| H51 | C5 | C6 | H6 | 47.4° | 48.1° |
| H52 | C5 | C6 | O6 | 76.7° | 72.2° |
| H52 | C5 | C6 | C7 | 44.8° | 47.6° |
| H52 | C5 | C6 | H6 | 166.3° | 168.0° |
| O6 | C6 | C7 | H6 | 118.2° | 120.6° |
| O6 | C6 | C7 | C8 | 179.3° | 61.1° |
| O6 | C6 | C7 | O7 | 58.3° | 178.9° |
| O6 | C6 | C7 | H7 | 60.8° | 58.9° |
| C6 | C7 | C8 | O7 | 121.6° | 120.1° |
| C6 | C7 | C8 | H7 | 120.0° | 119.9° |
| C6 | C7 | O7 | H7 | 118.2° | 120.0° |
| C6 | C7 | O7 | HO7 | 180.0° | 60.0° |
| C6 | C7 | C8 | O8 | 47.7° | 175.0° |
| C6 | C7 | C8 | H8 | 72.7° | 55.0° |
| C6 | C7 | C8 | H8A | 168.0° | 65.1° |
| H6 | C6 | C7 | C8 | 62.6° | 59.6° |
| H6 | C6 | C7 | O7 | 176.5° | 60.5° |
| H6 | C6 | C7 | H7 | 57.4° | 179.5° |
| C8 | C7 | O7 | H7 | 117.5° | 120.0° |
| C8 | C7 | O7 | HO7 | 55.7° | 60.0° |
| C7 | C8 | O8 | H8 | 120.3° | 120.0° |
| C7 | C8 | O8 | H8A | 120.3° | 119.9° |
| C7 | C8 | H8 | H8A | 119.0° | 120.0° |
| C7 | C8 | O8 | HO8 | 180.0° | 180.0° |
| O7 | C7 | C8 | O8 | 169.3° | 64.9° |
| O7 | C7 | C8 | H8 | 48.9° | 175.0° |
| O7 | C7 | C8 | H8A | 70.4° | 55.0° |
| H7 | C7 | O7 | HO7 | 61.8° | 180.0° |
| H7 | C7 | C8 | O8 | 72.3° | 55.1° |
| H7 | C7 | C8 | H8 | 167.3° | 65.0° |
| H7 | C7 | C8 | H8A | 48.0° | 175.0° |
| O8 | C8 | H8 | H8A | 119.0° | 120.0° |
| H8 | C8 | O8 | HO8 | 59.7° | 60.0° |
| H8A | C8 | O8 | HO8 | 59.7° | 60.1° |
