3MF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.51Å | 1.57Å | |
| C2 | O2 | doub | 1.21Å | 1.20Å | |
| C3 | C4 | sing | 1.53Å | 1.57Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.41Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | O5 | sing | 1.43Å | 1.41Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | O6 | sing | 1.43Å | 1.40Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | O3 | sing | 1.43Å | 1.42Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.12Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 108.7° | 109.5° |
| C2 | C1 | H11 | 112.5° | 109.5° |
| C2 | C1 | H12 | 112.5° | 109.5° |
| C1 | C2 | C3 | 120.4° | 120.0° |
| C1 | C2 | O2 | 116.5° | 120.0° |
| O1 | C1 | H11 | 112.5° | 109.5° |
| O1 | C1 | H12 | 112.5° | 109.4° |
| C1 | O1 | HO1 | 108.7° | 106.8° |
| H11 | C1 | H12 | 97.9° | 109.5° |
| C3 | C2 | O2 | 122.4° | 120.0° |
| C2 | C3 | C4 | 109.0° | 109.6° |
| C2 | C3 | O3 | 110.0° | 109.4° |
| C2 | C3 | H3 | 109.4° | 109.4° |
| C4 | C3 | O3 | 109.3° | 109.5° |
| C4 | C3 | H3 | 110.1° | 109.5° |
| C3 | C4 | C5 | 112.4° | 109.5° |
| C3 | C4 | O4 | 110.3° | 109.4° |
| C3 | C4 | H4 | 106.6° | 109.5° |
| O3 | C3 | H3 | 109.1° | 109.4° |
| C3 | O3 | C7 | 120.0° | 106.9° |
| C5 | C4 | O4 | 108.9° | 109.5° |
| C5 | C4 | H4 | 108.2° | 109.5° |
| C4 | C5 | C6 | 116.2° | 109.5° |
| C4 | C5 | O5 | 109.2° | 109.4° |
| C4 | C5 | H5 | 104.7° | 109.5° |
| O4 | C4 | H4 | 110.3° | 109.4° |
| C4 | O4 | HO4 | 110.4° | 106.8° |
| C6 | C5 | O5 | 108.7° | 109.5° |
| C6 | C5 | H5 | 105.3° | 109.5° |
| C5 | C6 | O6 | 114.4° | 109.5° |
| C5 | C6 | H61 | 110.4° | 109.5° |
| C5 | C6 | H62 | 110.4° | 109.5° |
| O5 | C5 | H5 | 112.8° | 109.4° |
| C5 | O5 | HO5 | 109.2° | 106.8° |
| O6 | C6 | H61 | 110.4° | 109.4° |
| O6 | C6 | H62 | 110.4° | 109.4° |
| C6 | O6 | HO6 | 114.5° | 106.8° |
| H61 | C6 | H62 | 99.9° | 109.5° |
| O3 | C7 | H71 | 120.0° | 109.5° |
| O3 | C7 | H72 | 108.4° | 109.5° |
| O3 | C7 | H73 | 108.4° | 109.4° |
| H71 | C7 | H72 | 108.5° | 109.5° |
| H71 | C7 | H73 | 108.4° | 109.5° |
| H72 | C7 | H73 | 101.5° | 109.5° |
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 | 125.3° | 120.0° |
| C2 | C1 | H11 | H12 | 118.5° | 120.0° |
| C1 | C2 | C3 | O2 | 170.0° | 179.9° |
| C1 | C2 | C3 | C4 | 163.7° | 89.9° |
| C1 | C2 | C3 | O3 | 76.5° | 150.0° |
| C1 | C2 | C3 | H3 | 43.3° | 30.1° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| O1 | C1 | H11 | H12 | 118.4° | 120.0° |
| O1 | C1 | C2 | C3 | 175.9° | 179.9° |
| O1 | C1 | C2 | O2 | 13.5° | 0.0° |
| H11 | C1 | C2 | C3 | 58.8° | 60.1° |
| H11 | C1 | C2 | O2 | 111.8° | 120.0° |
| H11 | C1 | O1 | HO1 | 54.7° | 60.0° |
| H12 | C1 | C2 | C3 | 50.7° | 59.9° |
| H12 | C1 | C2 | O2 | 138.7° | 119.9° |
| H12 | C1 | O1 | HO1 | 54.7° | 60.0° |
| C2 | C3 | C4 | O3 | 120.2° | 120.0° |
| C2 | C3 | C4 | H3 | 119.9° | 120.0° |
| C2 | C3 | O3 | H3 | 119.9° | 119.9° |
| C2 | C3 | C4 | C5 | 164.3° | 177.9° |
| C2 | C3 | C4 | O4 | 73.9° | 57.9° |
| C2 | C3 | C4 | H4 | 45.9° | 62.0° |
| C2 | C3 | O3 | C7 | 85.2° | 89.1° |
| O2 | C2 | C3 | C4 | 26.3° | 89.9° |
| O2 | C2 | C3 | O3 | 93.5° | 30.1° |
| O2 | C2 | C3 | H3 | 146.7° | 150.0° |
| C4 | C3 | O3 | H3 | 120.5° | 120.0° |
| C3 | C4 | C5 | O4 | 122.6° | 120.0° |
| C3 | C4 | C5 | H4 | 117.5° | 120.1° |
| C3 | C4 | O4 | H4 | 117.6° | 120.0° |
| C3 | C4 | C5 | C6 | 174.7° | 178.5° |
| C3 | C4 | C5 | O5 | 62.0° | 61.4° |
| C3 | C4 | C5 | H5 | 59.0° | 58.5° |
| C4 | C3 | O3 | C7 | 155.2° | 150.8° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| O3 | C3 | C4 | C5 | 75.5° | 57.9° |
| O3 | C3 | C4 | O4 | 46.3° | 62.1° |
| O3 | C3 | C4 | H4 | 166.2° | 177.9° |
| C3 | O3 | C7 | H71 | 179.9° | 175.7° |
| C3 | O3 | C7 | H72 | 54.7° | 64.3° |
| C3 | O3 | C7 | H73 | 54.8° | 55.7° |
| H3 | C3 | C4 | C5 | 44.4° | 62.1° |
| H3 | C3 | C4 | O4 | 166.2° | 177.9° |
| H3 | C3 | C4 | H4 | 74.0° | 58.0° |
| H3 | C3 | O3 | C7 | 34.8° | 30.8° |
| C5 | C4 | O4 | H4 | 118.6° | 120.0° |
| C4 | C5 | C6 | O5 | 123.5° | 120.0° |
| C4 | C5 | C6 | H5 | 115.3° | 120.1° |
| C4 | C5 | O5 | H5 | 116.0° | 119.9° |
| C4 | C5 | C6 | O6 | 2.7° | 180.0° |
| C4 | C5 | C6 | H61 | 128.0° | 60.0° |
| C4 | C5 | C6 | H62 | 122.6° | 60.0° |
| C5 | C4 | O4 | HO4 | 56.2° | 60.0° |
| C4 | C5 | O5 | HO5 | 180.0° | 60.1° |
| O4 | C4 | C5 | C6 | 52.1° | 58.5° |
| O4 | C4 | C5 | O5 | 175.4° | 178.6° |
| O4 | C4 | C5 | H5 | 63.6° | 61.5° |
| H4 | C4 | C5 | C6 | 67.8° | 61.4° |
| H4 | C4 | C5 | O5 | 55.5° | 58.6° |
| H4 | C4 | C5 | H5 | 176.5° | 178.5° |
| H4 | C4 | O4 | HO4 | 62.4° | 180.0° |
| C6 | C5 | O5 | H5 | 116.4° | 120.0° |
| C5 | C6 | O6 | H61 | 125.2° | 120.0° |
| C5 | C6 | O6 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 116.2° | 120.0° |
| C6 | C5 | O5 | HO5 | 52.4° | 60.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O5 | C5 | C6 | O6 | 120.8° | 60.0° |
| O5 | C5 | C6 | H61 | 4.4° | 180.0° |
| O5 | C5 | C6 | H62 | 113.9° | 60.0° |
| H5 | C5 | C6 | O6 | 118.1° | 59.9° |
| H5 | C5 | C6 | H61 | 116.7° | 60.1° |
| H5 | C5 | C6 | H62 | 7.2° | 179.9° |
| H5 | C5 | O5 | HO5 | 64.0° | 180.0° |
| O6 | C6 | H61 | H62 | 116.2° | 119.9° |
| H61 | C6 | O6 | HO6 | 54.7° | 60.0° |
| H62 | C6 | O6 | HO6 | 54.8° | 60.0° |
| O3 | C7 | H71 | H72 | 125.3° | 120.0° |
| O3 | C7 | H71 | H73 | 125.2° | 120.0° |
| O3 | C7 | H72 | H73 | 114.1° | 119.9° |
| H71 | C7 | H72 | H73 | 114.0° | 120.0° |
