CEJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C5 | sing | 1.54Å | 1.56Å | |
| C1 | H1C1 | sing | 1.09Å | 1.11Å | |
| C1 | H1C2 | sing | 1.09Å | 1.11Å | |
| O3 | C2 | doub | 1.21Å | 1.22Å | |
| C2 | C10 | sing | 1.51Å | 1.49Å | |
| C7 | C5 | sing | 1.52Å | 1.51Å | |
| C7 | O8 | doub | 1.21Å | 1.22Å | |
| C7 | C10 | sing | 1.52Å | 1.49Å | |
| C5 | H5C1 | sing | 1.09Å | 1.12Å | |
| C5 | H5C2 | sing | 1.09Å | 1.11Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 104.3° | 106.8° |
| C2 | C1 | H1C1 | 114.1° | 110.0° |
| C2 | C1 | H1C2 | 114.1° | 110.0° |
| C1 | C2 | O3 | 122.4° | 126.4° |
| C1 | C2 | C10 | 115.0° | 107.3° |
| C5 | C1 | H1C1 | 114.2° | 110.0° |
| C5 | C1 | H1C2 | 114.2° | 110.0° |
| C1 | C5 | C7 | 104.2° | 105.6° |
| C1 | C5 | H5C1 | 114.2° | 110.3° |
| C1 | C5 | H5C2 | 114.2° | 110.3° |
| H1C1 | C1 | H1C2 | 96.3° | 110.0° |
| O3 | C2 | C10 | 122.5° | 126.3° |
| C2 | C10 | C7 | 101.4° | 106.2° |
| C2 | C10 | H101 | 115.3° | 110.4° |
| C2 | C10 | H102 | 115.3° | 109.9° |
| C5 | C7 | O8 | 122.5° | 127.5° |
| C5 | C7 | C10 | 115.0° | 104.9° |
| C7 | C5 | H5C1 | 114.2° | 110.2° |
| C7 | C5 | H5C2 | 114.2° | 110.2° |
| O8 | C7 | C10 | 122.5° | 127.6° |
| C7 | C10 | H101 | 115.3° | 110.1° |
| C7 | C10 | H102 | 115.3° | 110.0° |
| H5C1 | C5 | H5C2 | 96.3° | 110.2° |
| H101 | C10 | H102 | 95.1° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1C1 | 125.2° | 119.4° |
| C2 | C1 | C5 | H1C2 | 125.3° | 119.3° |
| C2 | C1 | H1C1 | H1C2 | 120.0° | 121.3° |
| C1 | C2 | O3 | C10 | 176.6° | 179.7° |
| C2 | C1 | C5 | C7 | 0.1° | 17.9° |
| C1 | C2 | C10 | C7 | 1.1° | 18.8° |
| C2 | C1 | C5 | H5C1 | 125.1° | 137.0° |
| C2 | C1 | C5 | H5C2 | 125.4° | 101.1° |
| C1 | C2 | C10 | H101 | 124.1° | 100.6° |
| C1 | C2 | C10 | H102 | 126.4° | 137.7° |
| C5 | C1 | H1C1 | H1C2 | 120.1° | 121.3° |
| C5 | C1 | C2 | O3 | 176.0° | 179.8° |
| C5 | C1 | C2 | C10 | 0.8° | 0.5° |
| C1 | C5 | C7 | H5C1 | 125.3° | 119.1° |
| C1 | C5 | C7 | H5C2 | 125.2° | 119.1° |
| C1 | C5 | C7 | O8 | 177.4° | 150.9° |
| C1 | C5 | C7 | C10 | 0.6° | 29.3° |
| C1 | C5 | H5C1 | H5C2 | 120.1° | 122.0° |
| H1C1 | C1 | C2 | O3 | 50.7° | 60.4° |
| H1C1 | C1 | C2 | C10 | 126.1° | 119.8° |
| H1C1 | C1 | C5 | C7 | 125.4° | 101.4° |
| H1C1 | C1 | C5 | H5C1 | 0.1° | 17.6° |
| H1C1 | C1 | C5 | H5C2 | 109.4° | 139.5° |
| H1C2 | C1 | C2 | O3 | 58.7° | 61.0° |
| H1C2 | C1 | C2 | C10 | 124.5° | 118.8° |
| H1C2 | C1 | C5 | C7 | 125.1° | 137.3° |
| H1C2 | C1 | C5 | H5C1 | 109.6° | 103.7° |
| H1C2 | C1 | C5 | H5C2 | 0.1° | 18.2° |
| O3 | C2 | C10 | C7 | 175.7° | 161.5° |
| O3 | C2 | C10 | H101 | 59.0° | 79.2° |
| O3 | C2 | C10 | H102 | 50.4° | 42.5° |
| C2 | C10 | C7 | C5 | 1.0° | 29.9° |
| C2 | C10 | C7 | O8 | 176.9° | 150.4° |
| C2 | C10 | C7 | H101 | 125.3° | 119.6° |
| C2 | C10 | C7 | H102 | 125.3° | 118.9° |
| C2 | C10 | H101 | H102 | 121.2° | 121.5° |
| C5 | C7 | O8 | C10 | 177.8° | 179.7° |
| C7 | C5 | H5C1 | H5C2 | 120.1° | 121.9° |
| C5 | C7 | C10 | H101 | 124.2° | 89.7° |
| C5 | C7 | C10 | H102 | 126.3° | 148.7° |
| O8 | C7 | C5 | H5C1 | 52.1° | 31.9° |
| O8 | C7 | C5 | H5C2 | 57.4° | 90.0° |
| O8 | C7 | C10 | H101 | 57.8° | 90.1° |
| O8 | C7 | C10 | H102 | 51.6° | 31.5° |
| C10 | C7 | C5 | H5C1 | 125.8° | 148.4° |
| C10 | C7 | C5 | H5C2 | 124.7° | 89.7° |
| C7 | C10 | H101 | H102 | 121.1° | 121.5° |
