CHX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 110.1° | 109.5° |
| C2 | C1 | H11 | 111.9° | 109.5° |
| C2 | C1 | H12 | 111.9° | 109.5° |
| C1 | C2 | C3 | 111.0° | 109.5° |
| C1 | C2 | H21 | 111.7° | 109.5° |
| C1 | C2 | H22 | 111.7° | 109.5° |
| C6 | C1 | H11 | 112.0° | 109.5° |
| C6 | C1 | H12 | 112.0° | 109.5° |
| C1 | C6 | C5 | 111.5° | 109.5° |
| C1 | C6 | H61 | 111.4° | 109.5° |
| C1 | C6 | H62 | 111.5° | 109.5° |
| H11 | C1 | H12 | 98.5° | 109.4° |
| C3 | C2 | H21 | 111.6° | 109.5° |
| C3 | C2 | H22 | 111.6° | 109.5° |
| C2 | C3 | C4 | 110.5° | 109.5° |
| C2 | C3 | H31 | 111.8° | 109.5° |
| C2 | C3 | H32 | 111.8° | 109.5° |
| H21 | C2 | H22 | 98.7° | 109.5° |
| C4 | C3 | H31 | 111.8° | 109.5° |
| C4 | C3 | H32 | 111.8° | 109.5° |
| C3 | C4 | C5 | 110.0° | 109.5° |
| C3 | C4 | H41 | 112.0° | 109.5° |
| C3 | C4 | H42 | 112.0° | 109.5° |
| H31 | C3 | H32 | 98.5° | 109.4° |
| C5 | C4 | H41 | 112.0° | 109.5° |
| C5 | C4 | H42 | 112.1° | 109.5° |
| C4 | C5 | C6 | 111.0° | 109.5° |
| C4 | C5 | H51 | 111.6° | 109.5° |
| C4 | C5 | H52 | 111.6° | 109.5° |
| H41 | C4 | H42 | 98.3° | 109.4° |
| C6 | C5 | H51 | 111.7° | 109.5° |
| C6 | C5 | H52 | 111.7° | 109.5° |
| C5 | C6 | H61 | 111.4° | 109.5° |
| C5 | C6 | H62 | 111.4° | 109.5° |
| H51 | C5 | H52 | 98.8° | 109.5° |
| H61 | C6 | H62 | 99.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H11 | 125.2° | 120.0° |
| C2 | C1 | C6 | H12 | 125.2° | 120.0° |
| C2 | C1 | H11 | H12 | 117.8° | 120.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 117.6° | 120.0° |
| C1 | C2 | C3 | C4 | 58.1° | 60.0° |
| C1 | C2 | C3 | H31 | 67.3° | 180.0° |
| C1 | C2 | C3 | H32 | 176.7° | 60.0° |
| C2 | C1 | C6 | C5 | 54.5° | 60.0° |
| C2 | C1 | C6 | H61 | 70.7° | 180.0° |
| C2 | C1 | C6 | H62 | 179.8° | 60.0° |
| C6 | C1 | H11 | H12 | 117.9° | 120.0° |
| C6 | C1 | C2 | C3 | 55.5° | 60.0° |
| C6 | C1 | C2 | H21 | 179.3° | 60.0° |
| C6 | C1 | C2 | H22 | 69.8° | 180.0° |
| C1 | C6 | C5 | C4 | 56.3° | 60.0° |
| C1 | C6 | C5 | H61 | 125.2° | 120.0° |
| C1 | C6 | C5 | H62 | 125.3° | 120.0° |
| C1 | C6 | C5 | H51 | 69.0° | 180.0° |
| C1 | C6 | C5 | H52 | 178.5° | 60.0° |
| C1 | C6 | H61 | H62 | 117.4° | 120.0° |
| H11 | C1 | C2 | C3 | 179.2° | 60.0° |
| H11 | C1 | C2 | H21 | 54.0° | 180.0° |
| H11 | C1 | C2 | H22 | 55.5° | 60.0° |
| H11 | C1 | C6 | C5 | 179.8° | 60.0° |
| H11 | C1 | C6 | H61 | 54.5° | 60.0° |
| H11 | C1 | C6 | H62 | 55.0° | 180.0° |
| H12 | C1 | C2 | C3 | 69.7° | 180.0° |
| H12 | C1 | C2 | H21 | 55.5° | 60.0° |
| H12 | C1 | C2 | H22 | 165.0° | 59.9° |
| H12 | C1 | C6 | C5 | 70.7° | 180.0° |
| H12 | C1 | C6 | H61 | 164.1° | 60.0° |
| H12 | C1 | C6 | H62 | 54.6° | 60.0° |
| C3 | C2 | H21 | H22 | 117.5° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 117.7° | 120.0° |
| C2 | C3 | C4 | C5 | 58.7° | 60.0° |
| C2 | C3 | C4 | H41 | 176.0° | 60.0° |
| C2 | C3 | C4 | H42 | 66.6° | 180.0° |
| H21 | C2 | C3 | C4 | 176.6° | 60.0° |
| H21 | C2 | C3 | H31 | 58.1° | 60.0° |
| H21 | C2 | C3 | H32 | 51.4° | NaN° |
| H22 | C2 | C3 | C4 | 67.2° | 180.0° |
| H22 | C2 | C3 | H31 | 167.4° | 60.0° |
| H22 | C2 | C3 | H32 | 58.0° | 60.0° |
| C4 | C3 | H31 | H32 | 117.7° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 117.9° | 120.0° |
| C3 | C4 | C5 | C6 | 57.7° | 60.0° |
| C3 | C4 | C5 | H51 | 67.5° | 180.0° |
| C3 | C4 | C5 | H52 | 177.0° | 60.0° |
| H31 | C3 | C4 | C5 | 66.6° | 180.0° |
| H31 | C3 | C4 | H41 | 58.7° | 60.0° |
| H31 | C3 | C4 | H42 | 168.1° | 60.0° |
| H32 | C3 | C4 | C5 | 176.0° | 60.0° |
| H32 | C3 | C4 | H41 | 50.7° | 180.0° |
| H32 | C3 | C4 | H42 | 58.7° | 60.0° |
| C5 | C4 | H41 | H42 | 118.0° | 120.0° |
| C4 | C5 | C6 | H51 | 125.2° | 120.0° |
| C4 | C5 | C6 | H52 | 125.2° | 120.0° |
| C4 | C5 | H51 | H52 | 117.5° | 120.0° |
| C4 | C5 | C6 | H61 | 69.0° | 180.0° |
| C4 | C5 | C6 | H62 | 178.4° | 60.0° |
| H41 | C4 | C5 | C6 | 177.0° | 60.0° |
| H41 | C4 | C5 | H51 | 57.7° | 60.0° |
| H41 | C4 | C5 | H52 | 51.7° | 180.0° |
| H42 | C4 | C5 | C6 | 67.5° | 180.0° |
| H42 | C4 | C5 | H51 | 167.2° | 59.9° |
| H42 | C4 | C5 | H52 | 57.7° | 60.0° |
| C6 | C5 | H51 | H52 | 117.6° | 120.0° |
| C5 | C6 | H61 | H62 | 117.3° | 120.0° |
| H51 | C5 | C6 | H61 | 165.8° | 60.0° |
| H51 | C5 | C6 | H62 | 56.3° | 60.0° |
| H52 | C5 | C6 | H61 | 56.3° | 60.0° |
| H52 | C5 | C6 | H62 | 53.2° | NaN° |
