CXL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C6 | sing | 1.53Å | 1.57Å | |
| C1 | O | sing | 1.43Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| O | HO | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 108.3° | 109.5° |
| C2 | C1 | O | 108.8° | 109.5° |
| C2 | C1 | H1 | 110.6° | 109.4° |
| C1 | C2 | C3 | 112.3° | 109.5° |
| C1 | C2 | H21 | 111.1° | 109.5° |
| C1 | C2 | H22 | 111.2° | 109.4° |
| C6 | C1 | O | 109.2° | 109.5° |
| C6 | C1 | H1 | 110.2° | 109.4° |
| C1 | C6 | C5 | 111.2° | 109.5° |
| C1 | C6 | H61 | 111.5° | 109.5° |
| C1 | C6 | H62 | 111.5° | 109.5° |
| O | C1 | H1 | 109.7° | 109.5° |
| C1 | O | HO | 108.7° | 106.9° |
| C3 | C2 | H21 | 111.2° | 109.5° |
| C3 | C2 | H22 | 111.2° | 109.4° |
| C2 | C3 | C4 | 113.7° | 109.5° |
| C2 | C3 | H31 | 110.7° | 109.4° |
| C2 | C3 | H32 | 110.6° | 109.5° |
| H21 | C2 | H22 | 99.2° | 109.4° |
| C4 | C3 | H31 | 110.7° | 109.4° |
| C4 | C3 | H32 | 110.7° | 109.5° |
| C3 | C4 | C5 | 111.0° | 109.5° |
| C3 | C4 | H41 | 111.6° | 109.5° |
| C3 | C4 | H42 | 111.6° | 109.5° |
| H31 | C3 | H32 | 99.6° | 109.4° |
| C5 | C4 | H41 | 111.6° | 109.5° |
| C5 | C4 | H42 | 111.6° | 109.5° |
| C4 | C5 | C6 | 111.3° | 109.5° |
| C4 | C5 | H51 | 111.5° | 109.5° |
| C4 | C5 | H52 | 111.5° | 109.5° |
| H41 | C4 | H42 | 98.8° | 109.4° |
| C6 | C5 | H51 | 111.5° | 109.5° |
| C6 | C5 | H52 | 111.6° | 109.5° |
| C5 | C6 | H61 | 111.6° | 109.5° |
| C5 | C6 | H62 | 111.6° | 109.5° |
| H51 | C5 | H52 | 98.9° | 109.4° |
| H61 | C6 | H62 | 98.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O | 118.3° | 120.1° |
| C2 | C1 | C6 | H1 | 121.1° | 119.9° |
| C2 | C1 | O | H1 | 121.1° | 120.0° |
| C1 | C2 | C3 | H21 | 125.2° | 120.1° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 117.0° | 119.9° |
| C1 | C2 | C3 | C4 | 54.0° | 59.9° |
| C1 | C2 | C3 | H31 | 71.3° | 60.0° |
| C1 | C2 | C3 | H32 | 179.3° | 180.0° |
| C2 | C1 | C6 | C5 | 59.3° | 59.9° |
| C2 | C1 | C6 | H61 | 66.0° | 60.1° |
| C2 | C1 | C6 | H62 | 175.4° | 180.0° |
| C2 | C1 | O | HO | 180.0° | 180.0° |
| C6 | C1 | O | H1 | 120.9° | 120.0° |
| C6 | C1 | C2 | C3 | 56.7° | 59.9° |
| C6 | C1 | C2 | H21 | 178.0° | 180.0° |
| C6 | C1 | C2 | H22 | 68.5° | 60.1° |
| C1 | C6 | C5 | C4 | 57.9° | 60.0° |
| C1 | C6 | C5 | H61 | 125.3° | 120.0° |
| C1 | C6 | C5 | H62 | 125.2° | 120.1° |
| C1 | C6 | C5 | H51 | 67.3° | 60.0° |
| C1 | C6 | C5 | H52 | 176.8° | 179.9° |
| C1 | C6 | H61 | H62 | 117.4° | 120.0° |
| C6 | C1 | O | HO | 62.0° | 60.0° |
| O | C1 | C2 | C3 | 175.3° | 180.0° |
| O | C1 | C2 | H21 | 59.4° | 59.9° |
| O | C1 | C2 | H22 | 50.0° | 60.0° |
| O | C1 | C6 | C5 | 177.6° | 180.0° |
| O | C1 | C6 | H61 | 52.3° | 60.0° |
| O | C1 | C6 | H62 | 57.1° | 59.9° |
| H1 | C1 | C2 | C3 | 64.2° | 60.0° |
| H1 | C1 | C2 | H21 | 61.1° | 60.1° |
| H1 | C1 | C2 | H22 | 170.6° | NaN° |
| H1 | C1 | C6 | C5 | 61.8° | 60.0° |
| H1 | C1 | C6 | H61 | 172.9° | 180.0° |
| H1 | C1 | C6 | H62 | 63.5° | 60.0° |
| H1 | C1 | O | HO | 58.9° | 60.0° |
| C3 | C2 | H21 | H22 | 117.1° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 119.9° |
| C2 | C3 | C4 | H32 | 125.3° | 120.1° |
| C2 | C3 | H31 | H32 | 116.5° | 120.0° |
| C2 | C3 | C4 | C5 | 50.3° | 59.9° |
| C2 | C3 | C4 | H41 | 175.5° | 180.0° |
| C2 | C3 | C4 | H42 | 75.0° | 60.1° |
| H21 | C2 | C3 | C4 | 179.3° | 180.0° |
| H21 | C2 | C3 | H31 | 54.0° | 60.1° |
| H21 | C2 | C3 | H32 | 55.4° | 59.9° |
| H22 | C2 | C3 | C4 | 71.3° | 60.1° |
| H22 | C2 | C3 | H31 | 163.5° | 180.0° |
| H22 | C2 | C3 | H32 | 54.0° | 60.0° |
| C4 | C3 | H31 | H32 | 116.6° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 120.1° |
| C3 | C4 | C5 | H42 | 125.2° | 120.0° |
| C3 | C4 | H41 | H42 | 117.5° | 119.9° |
| C3 | C4 | C5 | C6 | 52.1° | 60.0° |
| C3 | C4 | C5 | H51 | 73.1° | 60.0° |
| C3 | C4 | C5 | H52 | 177.4° | 180.0° |
| H31 | C3 | C4 | C5 | 75.0° | 60.0° |
| H31 | C3 | C4 | H41 | 50.3° | 60.1° |
| H31 | C3 | C4 | H42 | 159.8° | 180.0° |
| H32 | C3 | C4 | C5 | 175.5° | 179.9° |
| H32 | C3 | C4 | H41 | 59.2° | 59.9° |
| H32 | C3 | C4 | H42 | 50.3° | 60.0° |
| C5 | C4 | H41 | H42 | 117.6° | 120.0° |
| C4 | C5 | C6 | H51 | 125.2° | 120.0° |
| C4 | C5 | C6 | H52 | 125.2° | 120.1° |
| C4 | C5 | H51 | H52 | 117.4° | 120.0° |
| C4 | C5 | C6 | H61 | 67.3° | 60.0° |
| C4 | C5 | C6 | H62 | 176.8° | 180.0° |
| H41 | C4 | C5 | C6 | 177.4° | 180.0° |
| H41 | C4 | C5 | H51 | 52.2° | 60.0° |
| H41 | C4 | C5 | H52 | 57.4° | 59.9° |
| H42 | C4 | C5 | C6 | 73.1° | 60.0° |
| H42 | C4 | C5 | H51 | 161.7° | 180.0° |
| H42 | C4 | C5 | H52 | 52.1° | 60.0° |
| C6 | C5 | H51 | H52 | 117.5° | 119.9° |
| C5 | C6 | H61 | H62 | 117.5° | 120.0° |
| H51 | C5 | C6 | H61 | 167.5° | 179.9° |
| H51 | C5 | C6 | H62 | 58.0° | 60.0° |
| H52 | C5 | C6 | H61 | 57.9° | 60.0° |
| H52 | C5 | C6 | H62 | 51.6° | 59.9° |
