KDO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1A | doub | 1.21Å | 1.25Å | |
| C1 | O1B | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| C2 | O2 | sing | 1.43Å | 1.38Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | O6 | sing | 1.43Å | 1.44Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | O5 | sing | 1.43Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | O6 | sing | 1.43Å | 1.45Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | H6 | sing | 1.09Å | 1.11Å | |
| C7 | O7 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.12Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C8 | O8 | sing | 1.43Å | 1.42Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1A | C1 | O1B | 122.7° | 120.0° |
| O1A | C1 | C2 | 118.8° | 120.0° |
| O1B | C1 | C2 | 118.6° | 120.0° |
| C1 | O1B | HO1B | 122.7° | 120.1° |
| C1 | C2 | O2 | 109.9° | 109.4° |
| C1 | C2 | C3 | 109.1° | 109.4° |
| C1 | C2 | O6 | 108.0° | 109.4° |
| O2 | C2 | C3 | 109.8° | 109.4° |
| O2 | C2 | O6 | 109.0° | 109.4° |
| C2 | O2 | HO2 | 109.9° | 106.9° |
| C3 | C2 | O6 | 111.1° | 109.8° |
| C2 | C3 | C4 | 110.9° | 109.0° |
| C2 | C3 | H31 | 111.7° | 109.5° |
| C2 | C3 | H32 | 111.7° | 109.5° |
| C2 | O6 | C6 | 112.8° | 107.6° |
| C4 | C3 | H31 | 111.7° | 109.6° |
| C4 | C3 | H32 | 111.7° | 109.6° |
| C3 | C4 | O4 | 110.0° | 109.6° |
| C3 | C4 | C5 | 108.8° | 108.6° |
| C3 | C4 | H4 | 109.9° | 109.6° |
| H31 | C3 | H32 | 98.6° | 109.6° |
| O4 | C4 | C5 | 110.6° | 109.8° |
| O4 | C4 | H4 | 108.1° | 109.6° |
| C4 | O4 | HO4 | 110.1° | 106.8° |
| C5 | C4 | H4 | 109.4° | 109.6° |
| C4 | C5 | O5 | 109.8° | 109.5° |
| C4 | C5 | C6 | 105.6° | 109.0° |
| C4 | C5 | H5 | 112.2° | 109.6° |
| O5 | C5 | C6 | 110.7° | 109.7° |
| O5 | C5 | H5 | 107.2° | 109.5° |
| C5 | O5 | HO5 | 109.8° | 106.8° |
| C6 | C5 | H5 | 111.4° | 109.5° |
| C5 | C6 | O6 | 109.8° | 109.8° |
| C5 | C6 | C7 | 111.6° | 109.4° |
| C5 | C6 | H6 | 108.3° | 109.4° |
| O6 | C6 | C7 | 111.1° | 109.4° |
| O6 | C6 | H6 | 108.9° | 109.4° |
| C7 | C6 | H6 | 107.0° | 109.4° |
| C6 | C7 | O7 | 108.6° | 109.5° |
| C6 | C7 | C8 | 111.5° | 109.5° |
| C6 | C7 | H7 | 108.7° | 109.4° |
| O7 | C7 | C8 | 109.6° | 109.5° |
| O7 | C7 | H7 | 110.7° | 109.5° |
| C7 | O7 | HO7 | 108.6° | 106.8° |
| C8 | C7 | H7 | 107.8° | 109.4° |
| C7 | C8 | O8 | 109.5° | 109.5° |
| C7 | C8 | H81 | 112.2° | 109.4° |
| C7 | C8 | H82 | 112.2° | 109.5° |
| O8 | C8 | H81 | 112.2° | 109.4° |
| O8 | C8 | H82 | 112.2° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 106.8° |
| H81 | C8 | H82 | 98.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | C1 | O1B | C2 | 179.5° | 179.9° |
| O1A | C1 | O1B | HO1B | 180.0° | 0.1° |
| O1A | C1 | C2 | O2 | 125.0° | 119.9° |
| O1A | C1 | C2 | C3 | 114.6° | 120.3° |
| O1A | C1 | C2 | O6 | 6.2° | 0.1° |
| O1B | C1 | C2 | O2 | 54.5° | 60.2° |
| O1B | C1 | C2 | C3 | 65.8° | 59.6° |
| O1B | C1 | C2 | O6 | 173.3° | 180.0° |
| C2 | C1 | O1B | HO1B | 0.5° | 180.0° |
| C1 | C2 | O2 | C3 | 120.0° | 119.8° |
| C1 | C2 | O2 | O6 | 118.2° | 119.8° |
| C1 | C2 | C3 | O6 | 119.0° | 120.1° |
| C1 | C2 | O2 | HO2 | 180.0° | 59.9° |
| C1 | C2 | C3 | C4 | 171.0° | 178.7° |
| C1 | C2 | C3 | H31 | 63.7° | 58.8° |
| C1 | C2 | C3 | H32 | 45.7° | 61.4° |
| C1 | C2 | O6 | C6 | 175.1° | 172.3° |
| O2 | C2 | C3 | O6 | 120.6° | 120.1° |
| O2 | C2 | C3 | C4 | 68.6° | 58.9° |
| O2 | C2 | C3 | H31 | 56.7° | 61.0° |
| O2 | C2 | C3 | H32 | 166.1° | 178.8° |
| O2 | C2 | O6 | C6 | 65.6° | 52.6° |
| C3 | C2 | O2 | HO2 | 60.0° | 179.7° |
| C2 | C3 | C4 | H31 | 125.3° | 119.9° |
| C2 | C3 | C4 | H32 | 125.3° | 119.9° |
| C2 | C3 | H31 | H32 | 117.5° | 120.2° |
| C2 | C3 | C4 | O4 | 177.7° | 173.6° |
| C2 | C3 | C4 | C5 | 56.4° | 53.7° |
| C2 | C3 | C4 | H4 | 63.3° | 66.0° |
| C3 | C2 | O6 | C6 | 55.4° | 67.6° |
| O6 | C2 | O2 | HO2 | 61.9° | 59.9° |
| O6 | C2 | C3 | C4 | 52.0° | 61.3° |
| O6 | C2 | C3 | H31 | 177.3° | 178.9° |
| O6 | C2 | C3 | H32 | 73.3° | 58.6° |
| C2 | O6 | C6 | C5 | 63.1° | 67.6° |
| C2 | O6 | C6 | C7 | 172.9° | 172.3° |
| C2 | O6 | C6 | H6 | 55.4° | 52.5° |
| C4 | C3 | H31 | H32 | 117.6° | 120.3° |
| C3 | C4 | O4 | C5 | 120.2° | 119.2° |
| C3 | C4 | O4 | H4 | 120.1° | 120.4° |
| C3 | C4 | C5 | H4 | 120.1° | 119.8° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | C5 | O5 | 58.0° | 66.3° |
| C3 | C4 | C5 | C6 | 61.3° | 53.8° |
| C3 | C4 | C5 | H5 | 177.2° | 173.6° |
| H31 | C3 | C4 | O4 | 57.0° | 66.5° |
| H31 | C3 | C4 | C5 | 178.3° | 173.6° |
| H31 | C3 | C4 | H4 | 61.9° | 53.9° |
| H32 | C3 | C4 | O4 | 52.4° | 53.8° |
| H32 | C3 | C4 | C5 | 68.9° | 66.1° |
| H32 | C3 | C4 | H4 | 171.4° | 174.1° |
| O4 | C4 | C5 | H4 | 119.0° | 120.4° |
| O4 | C4 | C5 | O5 | 62.9° | 53.6° |
| O4 | C4 | C5 | C6 | 177.7° | 173.6° |
| O4 | C4 | C5 | H5 | 56.2° | 66.6° |
| C5 | C4 | O4 | HO4 | 59.8° | 179.2° |
| C4 | C5 | O5 | C6 | 116.2° | 119.6° |
| C4 | C5 | O5 | H5 | 122.2° | 120.2° |
| C4 | C5 | C6 | H5 | 122.0° | 119.9° |
| C4 | C5 | O5 | HO5 | 180.0° | 60.0° |
| C4 | C5 | C6 | O6 | 64.5° | 61.3° |
| C4 | C5 | C6 | C7 | 171.9° | 178.5° |
| C4 | C5 | C6 | H6 | 54.4° | 58.7° |
| H4 | C4 | O4 | HO4 | 59.9° | 60.4° |
| H4 | C4 | C5 | O5 | 178.1° | 174.0° |
| H4 | C4 | C5 | C6 | 58.7° | 66.0° |
| H4 | C4 | C5 | H5 | 62.8° | 53.8° |
| O5 | C5 | C6 | H5 | 119.2° | 120.2° |
| O5 | C5 | C6 | O6 | 54.3° | 58.6° |
| O5 | C5 | C6 | C7 | 69.3° | 61.5° |
| O5 | C5 | C6 | H6 | 173.1° | 178.7° |
| C6 | C5 | O5 | HO5 | 63.8° | 179.7° |
| C5 | C6 | O6 | C7 | 123.9° | 120.1° |
| C5 | C6 | O6 | H6 | 118.5° | 120.0° |
| C5 | C6 | C7 | H6 | 118.4° | 119.8° |
| C5 | C6 | C7 | O7 | 71.2° | 59.8° |
| C5 | C6 | C7 | C8 | 168.0° | 179.9° |
| C5 | C6 | C7 | H7 | 49.3° | 60.2° |
| H5 | C5 | O5 | HO5 | 57.9° | 60.2° |
| H5 | C5 | C6 | O6 | 173.5° | 178.8° |
| H5 | C5 | C6 | C7 | 49.9° | 58.7° |
| H5 | C5 | C6 | H6 | 67.6° | 61.1° |
| O6 | C6 | C7 | H6 | 118.8° | 119.9° |
| O6 | C6 | C7 | O7 | 165.9° | 179.9° |
| O6 | C6 | C7 | C8 | 45.1° | 59.8° |
| O6 | C6 | C7 | H7 | 73.5° | 60.1° |
| C6 | C7 | O7 | C8 | 122.0° | 120.1° |
| C6 | C7 | O7 | H7 | 119.3° | 120.0° |
| C6 | C7 | C8 | H7 | 119.2° | 119.9° |
| C6 | C7 | O7 | HO7 | 180.0° | 60.0° |
| C6 | C7 | C8 | O8 | 73.1° | 180.0° |
| C6 | C7 | C8 | H81 | 161.5° | 60.1° |
| C6 | C7 | C8 | H82 | 52.2° | 59.9° |
| H6 | C6 | C7 | O7 | 47.1° | 60.0° |
| H6 | C6 | C7 | C8 | 73.6° | 60.1° |
| H6 | C6 | C7 | H7 | 167.7° | 180.0° |
| O7 | C7 | C8 | H7 | 120.6° | 119.9° |
| O7 | C7 | C8 | O8 | 47.1° | 59.9° |
| O7 | C7 | C8 | H81 | 78.2° | 60.1° |
| O7 | C7 | C8 | H82 | 172.4° | 180.0° |
| C8 | C7 | O7 | HO7 | 58.0° | 60.1° |
| C7 | C8 | O8 | H81 | 125.3° | 120.0° |
| C7 | C8 | O8 | H82 | 125.3° | 120.1° |
| C7 | C8 | H81 | H82 | 118.1° | 120.0° |
| C7 | C8 | O8 | HO8 | 180.0° | 180.0° |
| H7 | C7 | O7 | HO7 | 60.7° | 180.0° |
| H7 | C7 | C8 | O8 | 167.6° | 60.1° |
| H7 | C7 | C8 | H81 | 42.3° | 180.0° |
| H7 | C7 | C8 | H82 | 67.1° | 60.0° |
| O8 | C8 | H81 | H82 | 118.1° | 120.0° |
| H81 | C8 | O8 | HO8 | 54.7° | 60.1° |
| H82 | C8 | O8 | HO8 | 54.7° | 59.9° |
