BDF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | O6 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | O6 | sing | 1.43Å | 1.45Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 112.7° | 109.5° |
| C2 | C1 | H11 | 111.0° | 109.5° |
| C2 | C1 | H12 | 111.0° | 109.5° |
| C1 | C2 | C3 | 111.5° | 109.4° |
| C1 | C2 | O2 | 111.2° | 109.4° |
| C1 | C2 | O6 | 105.5° | 109.4° |
| O1 | C1 | H11 | 111.0° | 109.5° |
| O1 | C1 | H12 | 111.0° | 109.5° |
| C1 | O1 | HO1 | 112.7° | 106.8° |
| H11 | C1 | H12 | 99.3° | 109.5° |
| C3 | C2 | O2 | 110.2° | 109.4° |
| C3 | C2 | O6 | 108.7° | 109.8° |
| C2 | C3 | C4 | 109.7° | 109.0° |
| C2 | C3 | O3 | 110.4° | 109.6° |
| C2 | C3 | H3 | 108.4° | 109.7° |
| O2 | C2 | O6 | 109.6° | 109.4° |
| C2 | O2 | HO2 | 111.3° | 106.8° |
| C2 | O6 | C6 | 114.1° | 107.7° |
| C4 | C3 | O3 | 108.4° | 109.5° |
| C4 | C3 | H3 | 110.3° | 109.5° |
| C3 | C4 | C5 | 112.7° | 108.6° |
| C3 | C4 | O4 | 110.3° | 109.8° |
| C3 | C4 | H4 | 106.8° | 109.7° |
| O3 | C3 | H3 | 109.7° | 109.6° |
| C3 | O3 | HO3 | 110.4° | 106.9° |
| C5 | C4 | O4 | 109.6° | 109.6° |
| C5 | C4 | H4 | 107.5° | 109.6° |
| C4 | C5 | C6 | 108.8° | 109.0° |
| C4 | C5 | O5 | 110.8° | 109.7° |
| C4 | C5 | H5 | 108.9° | 109.5° |
| O4 | C4 | H4 | 110.0° | 109.6° |
| C4 | O4 | HO4 | 110.3° | 106.9° |
| C6 | C5 | O5 | 109.1° | 109.5° |
| C6 | C5 | H5 | 110.7° | 109.5° |
| C5 | C6 | O6 | 109.9° | 109.8° |
| C5 | C6 | H61 | 112.0° | 109.4° |
| C5 | C6 | H62 | 112.0° | 109.4° |
| O5 | C5 | H5 | 108.7° | 109.5° |
| C5 | O5 | HO5 | 110.8° | 106.8° |
| O6 | C6 | H61 | 112.0° | 109.3° |
| O6 | C6 | H62 | 112.0° | 109.5° |
| H61 | C6 | H62 | 98.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | H11 | 125.3° | 120.0° |
| C2 | C1 | O1 | H12 | 125.2° | 120.0° |
| C2 | C1 | H11 | H12 | 116.9° | 120.0° |
| C1 | C2 | C3 | O2 | 124.0° | 119.8° |
| C1 | C2 | C3 | O6 | 115.9° | 120.1° |
| C1 | C2 | O2 | O6 | 116.2° | 119.8° |
| C1 | C2 | C3 | C4 | 169.8° | 178.6° |
| C1 | C2 | C3 | O3 | 70.8° | 58.8° |
| C1 | C2 | C3 | H3 | 49.3° | 61.5° |
| C1 | C2 | O6 | C6 | 179.0° | 172.3° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| C1 | C2 | O2 | HO2 | 179.9° | 60.0° |
| O1 | C1 | H11 | H12 | 116.9° | 120.0° |
| O1 | C1 | C2 | C3 | 58.1° | 179.8° |
| O1 | C1 | C2 | O2 | 178.5° | 60.0° |
| O1 | C1 | C2 | O6 | 59.8° | 59.8° |
| H11 | C1 | C2 | C3 | 176.6° | 60.1° |
| H11 | C1 | C2 | O2 | 53.2° | 180.0° |
| H11 | C1 | C2 | O6 | 65.5° | 60.2° |
| H11 | C1 | O1 | HO1 | 54.8° | 60.0° |
| H12 | C1 | C2 | C3 | 67.2° | 59.8° |
| H12 | C1 | C2 | O2 | 56.3° | 60.0° |
| H12 | C1 | C2 | O6 | 175.0° | 179.8° |
| H12 | C1 | O1 | HO1 | 54.7° | 60.0° |
| C3 | C2 | O2 | O6 | 119.6° | 120.3° |
| C2 | C3 | C4 | O3 | 120.6° | 119.9° |
| C2 | C3 | C4 | H3 | 119.4° | 120.0° |
| C2 | C3 | O3 | H3 | 119.3° | 120.4° |
| C2 | C3 | C4 | C5 | 52.6° | 53.8° |
| C2 | C3 | C4 | O4 | 175.4° | 173.6° |
| C2 | C3 | C4 | H4 | 65.2° | 65.9° |
| C3 | C2 | O6 | C6 | 61.3° | 67.6° |
| C3 | C2 | O2 | HO2 | 55.7° | 179.8° |
| C2 | C3 | O3 | HO3 | 180.0° | 179.5° |
| O2 | C2 | C3 | C4 | 66.1° | 58.7° |
| O2 | C2 | C3 | O3 | 53.2° | 61.1° |
| O2 | C2 | C3 | H3 | 173.3° | 178.6° |
| O2 | C2 | O6 | C6 | 59.2° | 52.5° |
| O6 | C2 | C3 | C4 | 54.0° | 61.3° |
| O6 | C2 | C3 | O3 | 173.3° | 178.9° |
| O6 | C2 | C3 | H3 | 66.6° | 58.6° |
| C2 | O6 | C6 | C5 | 63.5° | 67.5° |
| C2 | O6 | C6 | H61 | 171.2° | 52.6° |
| C2 | O6 | C6 | H62 | 61.7° | 172.3° |
| O6 | C2 | O2 | HO2 | 63.8° | 59.9° |
| C4 | C3 | O3 | H3 | 120.5° | 120.1° |
| C3 | C4 | C5 | O4 | 123.2° | 119.9° |
| C3 | C4 | C5 | H4 | 117.3° | 119.8° |
| C3 | C4 | O4 | H4 | 117.4° | 120.5° |
| C3 | C4 | C5 | C6 | 53.5° | 53.8° |
| C3 | C4 | C5 | O5 | 66.3° | 66.2° |
| C3 | C4 | C5 | H5 | 174.2° | 173.6° |
| C4 | C3 | O3 | HO3 | 59.8° | 60.0° |
| C3 | C4 | O4 | HO4 | 179.9° | 179.2° |
| O3 | C3 | C4 | C5 | 173.1° | 173.7° |
| O3 | C3 | C4 | O4 | 64.0° | 66.5° |
| O3 | C3 | C4 | H4 | 55.4° | 54.0° |
| H3 | C3 | C4 | C5 | 66.8° | 66.2° |
| H3 | C3 | C4 | O4 | 56.1° | 53.6° |
| H3 | C3 | C4 | H4 | 175.5° | 174.1° |
| H3 | C3 | O3 | HO3 | 60.7° | 60.1° |
| C5 | C4 | O4 | H4 | 117.9° | 120.3° |
| C4 | C5 | C6 | O5 | 120.9° | 120.0° |
| C4 | C5 | C6 | H5 | 119.6° | 119.8° |
| C4 | C5 | O5 | H5 | 119.6° | 120.2° |
| C4 | C5 | C6 | O6 | 56.4° | 61.2° |
| C4 | C5 | C6 | H61 | 178.4° | 58.8° |
| C4 | C5 | C6 | H62 | 68.9° | 178.6° |
| C5 | C4 | O4 | HO4 | 55.5° | 60.0° |
| C4 | C5 | O5 | HO5 | 180.0° | 179.6° |
| O4 | C4 | C5 | C6 | 176.7° | 173.7° |
| O4 | C4 | C5 | O5 | 56.9° | 53.8° |
| O4 | C4 | C5 | H5 | 62.6° | 66.5° |
| H4 | C4 | C5 | C6 | 63.8° | 66.0° |
| H4 | C4 | C5 | O5 | 176.3° | 174.1° |
| H4 | C4 | C5 | H5 | 56.9° | 53.8° |
| H4 | C4 | O4 | HO4 | 62.5° | 60.3° |
| C6 | C5 | O5 | H5 | 120.7° | 120.1° |
| C5 | C6 | O6 | H61 | 125.3° | 120.1° |
| C5 | C6 | O6 | H62 | 125.2° | 120.2° |
| C5 | C6 | H61 | H62 | 117.9° | 119.9° |
| C6 | C5 | O5 | HO5 | 60.3° | 60.0° |
| O5 | C5 | C6 | O6 | 64.6° | 58.8° |
| O5 | C5 | C6 | H61 | 60.7° | 178.8° |
| O5 | C5 | C6 | H62 | 170.2° | 61.4° |
| H5 | C5 | C6 | O6 | 175.9° | 178.9° |
| H5 | C5 | C6 | H61 | 58.8° | 61.0° |
| H5 | C5 | C6 | H62 | 50.7° | 58.8° |
| H5 | C5 | O5 | HO5 | 60.4° | 60.1° |
| O6 | C6 | H61 | H62 | 118.0° | 119.8° |
