3CL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.41Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.48Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.46Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | CL5 | sing | 1.80Å | 1.71Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | HO1 | 103.5° | 106.9° |
| O1 | C2 | C3 | 103.5° | 109.5° |
| O1 | C2 | H21 | 114.5° | 109.5° |
| O1 | C2 | H22 | 114.4° | 109.5° |
| C3 | C2 | H21 | 114.5° | 109.5° |
| C3 | C2 | H22 | 114.5° | 109.5° |
| C2 | C3 | C4 | 111.5° | 109.5° |
| C2 | C3 | H31 | 111.5° | 109.5° |
| C2 | C3 | H32 | 111.5° | 109.5° |
| H21 | C2 | H22 | 96.0° | 109.4° |
| C4 | C3 | H31 | 111.5° | 109.5° |
| C4 | C3 | H32 | 111.5° | 109.5° |
| C3 | C4 | CL5 | 101.5° | 109.5° |
| C3 | C4 | H41 | 115.2° | 109.4° |
| C3 | C4 | H42 | 115.2° | 109.4° |
| H31 | C3 | H32 | 98.9° | 109.4° |
| CL5 | C4 | H41 | 115.3° | 109.5° |
| CL5 | C4 | H42 | 115.3° | 109.5° |
| H41 | C4 | H42 | 95.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | H21 | 125.3° | 120.0° |
| O1 | C2 | C3 | H22 | 125.2° | 120.0° |
| O1 | C2 | H21 | H22 | 120.3° | 120.0° |
| O1 | C2 | C3 | C4 | 166.6° | 180.0° |
| O1 | C2 | C3 | H31 | 41.4° | 60.0° |
| O1 | C2 | C3 | H32 | 68.1° | 60.0° |
| HO1 | O1 | C2 | C3 | 180.0° | 180.0° |
| HO1 | O1 | C2 | H21 | 54.7° | 60.0° |
| HO1 | O1 | C2 | H22 | 54.8° | 60.0° |
| C3 | C2 | H21 | H22 | 120.4° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 117.4° | 120.0° |
| C2 | C3 | C4 | CL5 | 153.4° | 180.0° |
| C2 | C3 | C4 | H41 | 28.2° | 60.0° |
| C2 | C3 | C4 | H42 | 81.3° | 60.0° |
| H21 | C2 | C3 | C4 | 68.1° | 60.0° |
| H21 | C2 | C3 | H31 | 166.7° | NaN° |
| H21 | C2 | C3 | H32 | 57.2° | 60.0° |
| H22 | C2 | C3 | C4 | 41.4° | 60.0° |
| H22 | C2 | C3 | H31 | 83.9° | 60.0° |
| H22 | C2 | C3 | H32 | 166.7° | NaN° |
| C4 | C3 | H31 | H32 | 117.4° | 120.0° |
| C3 | C4 | CL5 | H41 | 125.2° | 120.0° |
| C3 | C4 | CL5 | H42 | 125.2° | 120.0° |
| C3 | C4 | H41 | H42 | 121.1° | 120.0° |
| H31 | C3 | C4 | CL5 | 81.3° | 60.0° |
| H31 | C3 | C4 | H41 | 153.4° | 180.0° |
| H31 | C3 | C4 | H42 | 44.0° | 60.0° |
| H32 | C3 | C4 | CL5 | 28.2° | 60.0° |
| H32 | C3 | C4 | H41 | 97.1° | 60.0° |
| H32 | C3 | C4 | H42 | 153.4° | 180.0° |
| CL5 | C4 | H41 | H42 | 121.1° | 120.0° |
