8I4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| O4 | C4 | sing | 1.43Å | 1.45Å | |
| O2 | C2 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C1 | C7 | sing | 1.53Å | 1.49Å | |
| C5 | C7 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| O6A | C6 | doub | 1.21Å | 1.28Å | |
| C6 | O6B | sing | 1.34Å | 1.23Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O6B | HO6B | sing | 0.97Å | 0.95Å | |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C7 | O7 | sing | 1.43Å | 54.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C4 | 113.7° | 109.5° |
| O3 | C3 | C2 | 111.0° | 109.5° |
| O3 | C3 | H3 | 107.2° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C4 | C3 | C2 | 112.9° | 109.5° |
| C3 | C4 | O4 | 112.7° | 109.5° |
| C3 | C4 | C5 | 109.8° | 109.5° |
| C4 | C3 | H3 | 105.7° | 109.5° |
| C3 | C4 | H4 | 107.6° | 109.5° |
| C3 | C2 | O2 | 107.6° | 109.5° |
| C3 | C2 | C1 | 112.3° | 109.5° |
| C2 | C3 | H3 | 105.8° | 109.5° |
| C3 | C2 | H2 | 109.7° | 109.5° |
| O4 | C4 | C5 | 109.9° | 109.4° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O4 | C4 | H4 | 109.0° | 109.5° |
| O2 | C2 | C1 | 105.0° | 109.5° |
| O2 | C2 | H2 | 111.7° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C4 | C5 | C7 | 114.5° | 109.4° |
| C4 | C5 | C6 | 111.7° | 109.4° |
| C4 | C5 | H5 | 105.9° | 109.5° |
| C5 | C4 | H4 | 107.7° | 109.5° |
| C2 | C1 | C7 | 113.4° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C1 | C2 | H2 | 110.4° | 109.5° |
| C2 | C1 | O1 | 107.9° | 109.5° |
| C1 | C7 | C5 | 112.1° | 109.4° |
| C7 | C1 | H1 | 109.6° | 109.5° |
| C1 | C7 | H7 | 95.6° | 109.4° |
| C7 | C1 | O1 | 105.5° | 109.5° |
| C1 | C7 | O7 | 43.7° | 109.4° |
| C7 | C5 | C6 | 111.6° | 109.5° |
| C7 | C5 | H5 | 106.1° | 109.5° |
| C5 | C7 | H7 | 95.4° | 109.4° |
| C5 | C7 | O7 | 69.5° | 109.5° |
| C5 | C6 | O6A | 120.7° | 120.0° |
| C5 | C6 | O6B | 115.4° | 120.0° |
| C6 | C5 | H5 | 106.4° | 109.5° |
| O6A | C6 | O6B | 123.9° | 120.0° |
| C6 | O6B | HO6B | 109.5° | 117.0° |
| H1 | C1 | O1 | 110.8° | 109.4° |
| H7 | C7 | O7 | 90.2° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C7 | O7 | HO7 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C4 | C2 | 127.5° | 120.0° |
| O3 | C3 | C4 | H3 | 117.3° | 120.0° |
| O3 | C3 | C2 | H3 | 115.9° | 120.0° |
| O3 | C3 | C4 | O4 | 60.0° | 60.0° |
| O3 | C3 | C2 | O2 | 63.5° | 60.0° |
| O3 | C3 | C4 | C5 | 177.2° | 179.9° |
| O3 | C3 | C2 | C1 | 178.5° | 180.0° |
| O3 | C3 | C2 | H2 | 58.3° | 60.0° |
| O3 | C3 | C4 | H4 | 60.2° | 60.0° |
| C4 | C3 | C2 | H3 | 115.2° | 120.0° |
| C3 | C4 | O4 | C5 | 122.8° | 120.0° |
| C3 | C4 | O4 | H4 | 119.4° | 120.0° |
| C4 | C3 | C2 | O2 | 167.6° | 180.0° |
| C3 | C4 | C5 | H4 | 116.9° | 120.0° |
| C4 | C3 | C2 | C1 | 52.6° | 60.0° |
| C3 | C4 | C5 | C7 | 49.7° | 60.1° |
| C3 | C4 | C5 | C6 | 177.7° | 180.0° |
| C3 | C4 | C5 | H5 | 66.8° | 60.0° |
| C4 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C4 | C3 | C2 | H2 | 70.6° | 60.0° |
| C2 | C3 | C4 | O4 | 172.6° | 180.0° |
| C3 | C2 | O2 | C1 | 119.8° | 120.0° |
| C3 | C2 | O2 | H2 | 120.5° | 120.0° |
| C2 | C3 | C4 | C5 | 49.7° | 60.0° |
| C3 | C2 | C1 | H2 | 122.9° | 120.0° |
| C3 | C2 | C1 | C7 | 53.9° | 60.0° |
| C2 | C3 | O3 | HO3 | 51.5° | 60.0° |
| C3 | C2 | C1 | H1 | 176.7° | 180.0° |
| C2 | C3 | C4 | H4 | 67.3° | 60.0° |
| C3 | C2 | O2 | HO2 | 180.0° | 180.0° |
| C3 | C2 | C1 | O1 | 62.6° | 60.0° |
| O4 | C4 | C5 | H4 | 118.6° | 120.0° |
| O4 | C4 | C5 | C7 | 174.1° | 180.0° |
| O4 | C4 | C5 | C6 | 57.8° | 60.0° |
| O4 | C4 | C3 | H3 | 57.4° | 60.0° |
| O4 | C4 | C5 | H5 | 57.7° | 60.0° |
| O2 | C2 | C1 | H2 | 120.6° | 120.0° |
| O2 | C2 | C1 | C7 | 170.5° | 180.0° |
| O2 | C2 | C3 | H3 | 52.5° | 60.0° |
| O2 | C2 | C1 | H1 | 66.8° | 60.0° |
| O2 | C2 | C1 | O1 | 53.9° | 60.0° |
| C4 | C5 | C7 | C1 | 51.7° | 60.0° |
| C4 | C5 | C7 | C6 | 128.1° | 119.9° |
| C4 | C5 | C7 | H5 | 116.4° | 120.0° |
| C4 | C5 | C6 | H5 | 115.1° | 120.0° |
| C4 | C5 | C6 | O6A | 89.6° | 120.0° |
| C4 | C5 | C6 | O6B | 91.0° | 60.1° |
| C5 | C4 | C3 | H3 | 65.5° | 60.0° |
| C5 | C4 | O4 | HO4 | 57.2° | 180.0° |
| C4 | C5 | C7 | H7 | 46.6° | 180.0° |
| C4 | C5 | C7 | O7 | 41.6° | 60.0° |
| C2 | C1 | C7 | H1 | 122.6° | 120.0° |
| C2 | C1 | C7 | O1 | 117.9° | 120.0° |
| C2 | C1 | C7 | C5 | 52.9° | 60.0° |
| C1 | C2 | C3 | H3 | 62.5° | 60.0° |
| C2 | C1 | H1 | O1 | 118.9° | 120.0° |
| C2 | C1 | C7 | H7 | 45.2° | 180.0° |
| C1 | C2 | O2 | HO2 | 60.2° | 60.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 60.0° |
| C2 | C1 | C7 | O7 | 39.2° | 60.0° |
| C1 | C7 | C5 | H7 | 98.2° | 119.9° |
| C1 | C7 | C5 | O7 | 10.1° | 120.0° |
| C1 | C7 | C5 | C6 | 179.7° | 180.0° |
| C1 | C7 | C5 | H5 | 64.7° | 60.0° |
| C7 | C1 | H1 | O1 | 116.1° | 120.0° |
| C7 | C1 | C2 | H2 | 69.0° | 60.0° |
| C1 | C7 | H7 | O7 | 43.4° | 120.0° |
| C7 | C1 | O1 | HO1 | 58.4° | 180.0° |
| C1 | C7 | O7 | HO7 | 90.0° | 60.0° |
| C7 | C5 | C6 | H5 | 115.3° | 120.1° |
| C7 | C5 | C6 | O6A | 140.9° | 0.1° |
| C7 | C5 | C6 | O6B | 38.6° | 180.0° |
| C5 | C7 | C1 | H1 | 175.5° | 179.9° |
| C7 | C5 | C4 | H4 | 67.3° | 60.0° |
| C5 | C7 | H7 | O7 | 69.4° | 120.1° |
| C5 | C7 | C1 | O1 | 65.0° | 60.0° |
| C5 | C7 | O7 | HO7 | 90.0° | 180.0° |
| C5 | C6 | O6A | O6B | 179.4° | 179.9° |
| C6 | C5 | C4 | H4 | 60.8° | 60.0° |
| C6 | C5 | C7 | H7 | 81.5° | 60.1° |
| C5 | C6 | O6B | HO6B | 179.5° | 180.0° |
| C6 | C5 | C7 | O7 | 169.7° | 60.0° |
| O6A | C6 | C5 | H5 | 25.6° | 120.0° |
| O6A | C6 | O6B | HO6B | 0.0° | 0.0° |
| O6B | C6 | C5 | H5 | 153.9° | 59.9° |
| H3 | C3 | O3 | HO3 | 63.6° | 60.0° |
| H3 | C3 | C2 | H2 | 174.2° | 180.0° |
| H3 | C3 | C4 | H4 | 177.5° | 180.0° |
| H5 | C5 | C4 | H4 | 176.2° | NaN° |
| H5 | C5 | C7 | H7 | 162.9° | 59.9° |
| H5 | C5 | C7 | O7 | 74.8° | 180.0° |
| HO4 | O4 | C4 | H4 | 60.6° | 60.0° |
| H1 | C1 | C2 | H2 | 53.8° | 60.0° |
| H1 | C1 | C7 | H7 | 77.4° | 60.0° |
| H1 | C1 | O1 | HO1 | 60.2° | 60.0° |
| H1 | C1 | C7 | O7 | 161.8° | 60.0° |
| H2 | C2 | O2 | HO2 | 59.5° | 60.0° |
| H2 | C2 | C1 | O1 | 174.5° | 180.0° |
| H7 | C7 | C1 | O1 | 163.1° | 60.0° |
| H7 | C7 | O7 | HO7 | 90.0° | 60.0° |
| O1 | C1 | C7 | O7 | 78.7° | 180.0° |
