KD3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | O8 | sing | 1.43Å | 1.42Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | O7 | sing | 1.43Å | 1.41Å | |
| C7 | C6 | sing | 1.53Å | 1.57Å | |
| O6 | C2 | sing | 1.43Å | 1.43Å | |
| O6 | C6 | sing | 1.43Å | 1.44Å | |
| O5 | C5 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.51Å | 1.56Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| O1A | C1 | doub | 1.21Å | 1.26Å | |
| C1 | O1B | sing | 1.34Å | 1.25Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | O4 | sing | 1.43Å | 1.41Å | |
| C2 | O1 | sing | 1.43Å | 1.38Å | |
| O1B | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O7 | H2 | sing | 0.97Å | 0.95Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C8 | C7 | 113.2° | 109.5° |
| O8 | C8 | H82 | 108.5° | 109.5° |
| O8 | C8 | H81 | 108.6° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| C8 | C7 | O7 | 110.5° | 109.5° |
| C8 | C7 | C6 | 109.0° | 109.5° |
| C8 | C7 | H7 | 110.4° | 109.4° |
| C7 | C8 | H82 | 108.5° | 109.4° |
| C7 | C8 | H81 | 108.5° | 109.5° |
| O7 | C7 | C6 | 104.6° | 109.5° |
| O7 | C7 | H7 | 112.2° | 109.4° |
| C7 | O7 | H2 | 109.5° | 114.0° |
| C7 | C6 | O6 | 108.4° | 109.4° |
| C7 | C6 | C5 | 117.8° | 109.5° |
| C7 | C6 | H6 | 106.3° | 109.5° |
| C6 | C7 | H7 | 109.9° | 109.5° |
| C2 | O6 | C6 | 113.8° | 114.1° |
| O6 | C2 | C1 | 111.3° | 109.5° |
| O6 | C2 | C3 | 111.6° | 109.4° |
| O6 | C2 | O1 | 109.6° | 109.5° |
| O6 | C6 | C5 | 109.4° | 109.4° |
| O6 | C6 | H6 | 107.8° | 109.4° |
| O5 | C5 | C6 | 108.9° | 109.6° |
| O5 | C5 | C4 | 110.6° | 109.5° |
| O5 | C5 | H5 | 110.0° | 109.5° |
| C5 | O5 | HO5 | 109.5° | 114.0° |
| C1 | C2 | C3 | 113.1° | 109.4° |
| C2 | C1 | O1A | 118.7° | 120.0° |
| C2 | C1 | O1B | 120.0° | 120.0° |
| C1 | C2 | O1 | 107.2° | 109.5° |
| C2 | C3 | C4 | 112.6° | 109.2° |
| C3 | C2 | O1 | 103.6° | 109.5° |
| C2 | C3 | H31 | 108.7° | 109.5° |
| C2 | C3 | H32 | 108.7° | 109.5° |
| C6 | C5 | C4 | 110.5° | 109.2° |
| C6 | C5 | H5 | 108.5° | 109.5° |
| C5 | C6 | H6 | 106.7° | 109.5° |
| O1A | C1 | O1B | 121.3° | 120.0° |
| C1 | O1B | H1 | 109.5° | 117.0° |
| C5 | C4 | C3 | 108.5° | 109.1° |
| C5 | C4 | O4 | 112.4° | 109.6° |
| C5 | C4 | H4 | 107.9° | 109.6° |
| C4 | C5 | H5 | 108.4° | 109.5° |
| C3 | C4 | O4 | 110.3° | 109.5° |
| C4 | C3 | H31 | 108.7° | 109.6° |
| C4 | C3 | H32 | 108.7° | 109.5° |
| C3 | C4 | H4 | 108.1° | 109.5° |
| O4 | C4 | H4 | 109.6° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C2 | O1 | H3 | 109.5° | 114.0° |
| H31 | C3 | H32 | 109.5° | 109.6° |
| H82 | C8 | H81 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C8 | C7 | H82 | 120.6° | 120.0° |
| O8 | C8 | C7 | H81 | 120.6° | 120.0° |
| O8 | C8 | C7 | O7 | 62.0° | 65.0° |
| O8 | C8 | C7 | C6 | 52.4° | 175.0° |
| O8 | C8 | C7 | H7 | 173.2° | 54.9° |
| O8 | C8 | H82 | H81 | 118.3° | 120.0° |
| C8 | C7 | O7 | C6 | 117.2° | 120.1° |
| C8 | C7 | O7 | H7 | 123.8° | 119.9° |
| C8 | C7 | C6 | H7 | 121.1° | 120.0° |
| C8 | C7 | C6 | O6 | 40.7° | 60.1° |
| C8 | C7 | C6 | C5 | 165.4° | 180.0° |
| C8 | C7 | C6 | H6 | 75.0° | 59.9° |
| C8 | C7 | O7 | H2 | 180.0° | 60.0° |
| C7 | C8 | H82 | H81 | 118.3° | 120.0° |
| C7 | C8 | O8 | HO8 | 55.6° | 180.0° |
| O7 | C7 | C6 | H7 | 120.6° | 120.0° |
| O7 | C7 | C6 | O6 | 158.9° | 179.9° |
| O7 | C7 | C6 | C5 | 76.3° | 60.0° |
| O7 | C7 | C6 | H6 | 43.3° | 60.1° |
| O7 | C7 | C8 | H82 | 177.4° | 175.0° |
| O7 | C7 | C8 | H81 | 58.6° | 55.1° |
| C7 | C6 | O6 | C2 | 170.0° | 178.8° |
| C7 | C6 | O6 | C5 | 129.7° | 120.0° |
| C7 | C6 | O6 | H6 | 114.6° | 120.0° |
| C7 | C6 | C5 | O5 | 61.7° | 57.7° |
| C7 | C6 | C5 | H6 | 119.3° | 120.1° |
| C7 | C6 | C5 | C4 | 176.7° | 177.6° |
| C7 | C6 | C5 | H5 | 58.1° | 62.5° |
| C6 | C7 | O7 | H2 | 62.9° | 60.0° |
| C6 | C7 | C8 | H82 | 68.1° | 55.0° |
| C6 | C7 | C8 | H81 | 173.0° | 64.9° |
| O6 | C2 | C1 | C3 | 126.6° | 120.0° |
| O6 | C2 | C1 | O1 | 119.8° | 120.0° |
| O6 | C2 | C3 | O1 | 117.8° | 120.0° |
| C2 | O6 | C6 | C5 | 60.3° | 61.2° |
| O6 | C2 | C1 | O1A | 11.8° | 5.3° |
| O6 | C2 | C1 | O1B | 169.2° | 175.0° |
| O6 | C2 | C3 | C4 | 52.3° | 57.6° |
| O6 | C2 | C3 | H31 | 172.8° | 177.5° |
| O6 | C2 | C3 | H32 | 68.1° | 62.3° |
| C2 | O6 | C6 | H6 | 55.4° | 58.8° |
| O6 | C2 | O1 | H3 | 180.0° | 60.0° |
| O6 | C6 | C5 | O5 | 62.6° | 62.3° |
| C6 | O6 | C2 | C1 | 70.7° | 58.8° |
| C6 | O6 | C2 | C3 | 56.8° | 61.1° |
| O6 | C6 | C5 | H6 | 116.4° | 119.9° |
| O6 | C6 | C5 | C4 | 59.0° | 57.6° |
| C6 | O6 | C2 | O1 | 171.0° | 178.9° |
| O6 | C6 | C5 | H5 | 177.6° | 177.5° |
| O6 | C6 | C7 | H7 | 80.5° | 60.0° |
| O5 | C5 | C6 | C4 | 121.6° | 119.9° |
| O5 | C5 | C6 | H5 | 119.7° | 120.2° |
| O5 | C5 | C4 | H5 | 120.6° | 120.1° |
| O5 | C5 | C4 | C3 | 65.7° | 63.0° |
| O5 | C5 | C4 | O4 | 56.5° | 56.9° |
| O5 | C5 | C4 | H4 | 177.4° | 177.1° |
| O5 | C5 | C6 | H6 | 179.0° | 177.8° |
| C1 | C2 | C3 | O1 | 115.7° | 120.0° |
| C2 | C1 | O1A | O1B | 178.9° | 179.7° |
| C1 | C2 | C3 | C4 | 74.2° | 62.4° |
| C2 | C1 | O1B | H1 | 178.9° | 179.8° |
| C1 | C2 | C3 | H31 | 46.3° | 57.6° |
| C1 | C2 | C3 | H32 | 165.4° | 177.7° |
| C1 | C2 | O1 | H3 | 59.1° | 60.0° |
| C3 | C2 | C1 | O1A | 138.4° | 125.3° |
| C3 | C2 | C1 | O1B | 42.6° | 55.0° |
| C2 | C3 | C4 | C5 | 51.5° | 56.9° |
| C2 | C3 | C4 | H31 | 120.5° | 119.9° |
| C2 | C3 | C4 | H32 | 120.5° | 119.8° |
| C2 | C3 | C4 | O4 | 174.9° | 176.8° |
| C2 | C3 | H31 | H32 | 118.5° | 120.1° |
| C2 | C3 | C4 | H4 | 65.3° | 63.0° |
| C3 | C2 | O1 | H3 | 60.8° | 180.0° |
| C6 | C5 | C4 | H5 | 118.7° | 119.9° |
| C6 | C5 | C4 | C3 | 54.9° | 57.0° |
| C6 | C5 | C4 | O4 | 177.1° | 176.9° |
| C6 | C5 | C4 | H4 | 62.0° | 62.9° |
| C6 | C5 | O5 | HO5 | 180.0° | 179.8° |
| C5 | C6 | C7 | H7 | 44.3° | 60.0° |
| O1A | C1 | C2 | O1 | 108.0° | 114.7° |
| O1A | C1 | O1B | H1 | 0.0° | 0.0° |
| O1B | C1 | C2 | O1 | 71.0° | 65.0° |
| C5 | C4 | C3 | O4 | 123.5° | 119.9° |
| C5 | C4 | C3 | H4 | 116.7° | 120.0° |
| C5 | C4 | O4 | H4 | 119.9° | 120.3° |
| C5 | C4 | C3 | H31 | 172.0° | 176.9° |
| C5 | C4 | C3 | H32 | 69.0° | 62.9° |
| C5 | C4 | O4 | HO4 | 180.0° | 179.6° |
| C4 | C5 | O5 | HO5 | 58.5° | 60.0° |
| C4 | C5 | C6 | H6 | 57.4° | 62.3° |
| C3 | C4 | O4 | H4 | 118.9° | 120.1° |
| C4 | C3 | C2 | O1 | 170.1° | 177.6° |
| C4 | C3 | H31 | H32 | 118.6° | 120.2° |
| C3 | C4 | O4 | HO4 | 58.8° | 60.0° |
| C3 | C4 | C5 | H5 | 173.6° | 176.9° |
| O4 | C4 | C3 | H31 | 64.6° | 63.2° |
| O4 | C4 | C3 | H32 | 54.5° | 57.0° |
| O4 | C4 | C5 | H5 | 64.1° | 63.3° |
| O1 | C2 | C3 | H31 | 69.4° | 62.4° |
| O1 | C2 | C3 | H32 | 49.6° | 57.7° |
| H31 | C3 | C4 | H4 | 55.2° | 56.9° |
| H32 | C3 | C4 | H4 | 174.3° | 177.1° |
| H4 | C4 | O4 | HO4 | 60.1° | 60.1° |
| H4 | C4 | C5 | H5 | 56.7° | 57.0° |
| H5 | C5 | O5 | HO5 | 61.2° | 60.1° |
| H5 | C5 | C6 | H6 | 61.3° | 57.6° |
| H6 | C6 | C7 | H7 | 163.9° | 179.9° |
| H7 | C7 | O7 | H2 | 56.2° | 179.9° |
| H7 | C7 | C8 | H82 | 52.7° | 65.1° |
| H7 | C7 | C8 | H81 | 66.2° | 175.0° |
| H82 | C8 | O8 | HO8 | 65.0° | 60.0° |
| H81 | C8 | O8 | HO8 | 176.2° | 60.0° |
