RRJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C1 | O5 | sing | 1.43Å | 1.51Å | |
| O5 | C5 | sing | 1.43Å | 1.47Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C4 | CL4 | sing | 1.80Å | 1.85Å | |
| C3 | C2 | sing | 1.53Å | 1.46Å | |
| C3 | O3 | sing | 1.43Å | 1.39Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 108.1° | 109.5° |
| O1 | C1 | O5 | 123.2° | 109.5° |
| O1 | C1 | H1 | 104.1° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C2 | C1 | O5 | 111.6° | 109.4° |
| C1 | C2 | C3 | 112.4° | 109.2° |
| C1 | C2 | O2 | 106.8° | 109.5° |
| C2 | C1 | H1 | 104.0° | 109.4° |
| C1 | C2 | H2 | 109.6° | 109.6° |
| C1 | O5 | C5 | 121.5° | 114.1° |
| O5 | C1 | H1 | 103.9° | 109.5° |
| O5 | C5 | C4 | 114.3° | 109.4° |
| O5 | C5 | C6 | 107.7° | 109.5° |
| O5 | C5 | H5 | 108.0° | 109.5° |
| C4 | C5 | C6 | 112.2° | 109.4° |
| C5 | C4 | C3 | 107.4° | 109.1° |
| C5 | C4 | CL4 | 115.1° | 109.5° |
| C4 | C5 | H5 | 107.2° | 109.5° |
| C5 | C4 | H4 | 108.3° | 109.5° |
| C5 | C6 | O6 | 108.0° | 109.4° |
| C6 | C5 | H5 | 107.2° | 109.5° |
| C5 | C6 | H61 | 109.8° | 109.4° |
| C5 | C6 | H62 | 109.9° | 109.5° |
| O6 | C6 | H61 | 109.8° | 109.5° |
| O6 | C6 | H62 | 109.8° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C3 | C4 | CL4 | 112.1° | 109.5° |
| C4 | C3 | C2 | 112.2° | 109.0° |
| C4 | C3 | O3 | 108.4° | 109.5° |
| C3 | C4 | H4 | 108.7° | 109.4° |
| C4 | C3 | H3 | 111.0° | 109.6° |
| CL4 | C4 | H4 | 105.1° | 109.6° |
| C2 | C3 | O3 | 100.5° | 109.5° |
| C3 | C2 | O2 | 107.3° | 109.5° |
| C2 | C3 | H3 | 111.6° | 109.6° |
| C3 | C2 | H2 | 110.1° | 109.5° |
| O3 | C3 | H3 | 112.7° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O2 | C2 | H2 | 110.7° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O5 | 138.4° | 120.0° |
| O1 | C1 | C2 | H1 | 110.2° | 120.0° |
| O1 | C1 | O5 | H1 | 117.4° | 120.1° |
| O1 | C1 | O5 | C5 | 100.9° | 58.8° |
| O1 | C1 | C2 | C3 | 94.5° | 62.4° |
| O1 | C1 | C2 | O2 | 22.9° | 57.5° |
| O1 | C1 | C2 | H2 | 142.8° | 177.7° |
| C2 | C1 | O5 | H1 | 111.5° | 119.9° |
| C2 | C1 | O5 | C5 | 30.2° | 61.2° |
| C1 | C2 | C3 | C4 | 63.8° | 57.1° |
| C1 | C2 | C3 | O2 | 117.1° | 119.9° |
| C1 | C2 | C3 | H2 | 122.4° | 120.0° |
| C1 | C2 | C3 | O3 | 178.8° | 176.9° |
| C1 | C2 | O2 | H2 | 119.2° | 120.2° |
| C1 | C2 | C3 | H3 | 61.4° | 62.8° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| C1 | O5 | C5 | C4 | 32.4° | 61.2° |
| C1 | O5 | C5 | C6 | 157.8° | 178.8° |
| O5 | C1 | C2 | C3 | 43.9° | 57.7° |
| O5 | C1 | C2 | O2 | 161.3° | 177.5° |
| C1 | O5 | C5 | H5 | 86.7° | 58.8° |
| O5 | C1 | C2 | H2 | 78.8° | 62.3° |
| O5 | C1 | O1 | HO1 | 47.5° | 60.0° |
| O5 | C5 | C4 | C6 | 123.0° | 120.0° |
| O5 | C5 | C4 | H5 | 119.6° | 120.0° |
| O5 | C5 | C6 | H5 | 116.0° | 120.1° |
| O5 | C5 | C6 | O6 | 60.3° | 65.0° |
| O5 | C5 | C4 | C3 | 45.3° | 57.6° |
| O5 | C5 | C4 | CL4 | 80.2° | 62.3° |
| C5 | O5 | C1 | H1 | 141.7° | 178.9° |
| O5 | C5 | C6 | H61 | 179.9° | 175.0° |
| O5 | C5 | C6 | H62 | 59.4° | 55.0° |
| O5 | C5 | C4 | H4 | 162.5° | 177.4° |
| C4 | C5 | C6 | H5 | 117.4° | 120.0° |
| C4 | C5 | C6 | O6 | 173.0° | 175.0° |
| C5 | C4 | C3 | CL4 | 127.3° | 119.9° |
| C5 | C4 | C3 | H4 | 116.9° | 119.9° |
| C5 | C4 | CL4 | H4 | 119.0° | 120.2° |
| C5 | C4 | C3 | C2 | 62.4° | 57.0° |
| C5 | C4 | C3 | O3 | 172.4° | 176.8° |
| C4 | C5 | C6 | H61 | 53.3° | 55.1° |
| C4 | C5 | C6 | H62 | 67.2° | 65.0° |
| C5 | C4 | C3 | H3 | 63.2° | 62.9° |
| C5 | C6 | O6 | H61 | 119.8° | 120.0° |
| C5 | C6 | O6 | H62 | 119.8° | 120.0° |
| C6 | C5 | C4 | C3 | 168.3° | 177.6° |
| C6 | C5 | C4 | CL4 | 42.7° | 57.7° |
| C5 | C6 | H61 | H62 | 120.7° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 74.5° | 62.6° |
| O6 | C6 | C5 | H5 | 55.7° | 55.1° |
| O6 | C6 | H61 | H62 | 120.7° | 120.0° |
| C3 | C4 | CL4 | H4 | 117.9° | 120.1° |
| C4 | C3 | C2 | O3 | 115.0° | 119.8° |
| C4 | C3 | C2 | H3 | 125.3° | 119.9° |
| C4 | C3 | O3 | H3 | 123.3° | 120.3° |
| C4 | C3 | C2 | O2 | 179.1° | 176.9° |
| C3 | C4 | C5 | H5 | 74.3° | 62.4° |
| C4 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 58.6° | 62.9° |
| CL4 | C4 | C3 | C2 | 65.0° | 62.9° |
| CL4 | C4 | C3 | O3 | 45.1° | 56.9° |
| CL4 | C4 | C5 | H5 | 160.1° | 177.7° |
| CL4 | C4 | C3 | H3 | 169.4° | 177.2° |
| C2 | C3 | O3 | H3 | 118.9° | 120.3° |
| C3 | C2 | O2 | H2 | 120.1° | 120.1° |
| C3 | C2 | C1 | H1 | 155.3° | 177.6° |
| C2 | C3 | C4 | H4 | 179.3° | 176.9° |
| C2 | C3 | O3 | HO3 | 62.3° | 60.5° |
| C3 | C2 | O2 | HO2 | 59.3° | 179.6° |
| O3 | C3 | C2 | O2 | 64.1° | 63.3° |
| O3 | C3 | C4 | H4 | 70.7° | 63.3° |
| O3 | C3 | C2 | H2 | 56.4° | 56.9° |
| O2 | C2 | C1 | H1 | 87.3° | 62.5° |
| O2 | C2 | C3 | H3 | 55.6° | 57.0° |
| H1 | C1 | C2 | H2 | 32.6° | 57.7° |
| H1 | C1 | O1 | HO1 | 69.9° | 60.1° |
| H5 | C5 | C6 | H61 | 64.1° | 64.9° |
| H5 | C5 | C6 | H62 | 175.4° | 175.1° |
| H5 | C5 | C4 | H4 | 42.9° | 57.4° |
| H61 | C6 | O6 | HO6 | 60.2° | 60.1° |
| H62 | C6 | O6 | HO6 | 60.2° | 60.0° |
| H4 | C4 | C3 | H3 | 53.7° | 57.0° |
| H3 | C3 | O3 | HO3 | 56.7° | 59.8° |
| H3 | C3 | C2 | H2 | 176.2° | 177.2° |
| H2 | C2 | O2 | HO2 | 60.8° | 60.2° |
