Obsolete: 2M4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C12 | sing | 1.53Å | 1.54Å | |
| C2 | O2 | sing | 1.43Å | 1.48Å | |
| O2 | C3 | sing | 1.43Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | sing | 1.43Å | 1.39Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C11 | sing | 1.53Å | 1.58Å | |
| O4 | C5 | sing | 1.43Å | 1.44Å | |
| C5 | O5 | sing | 1.43Å | 1.48Å | |
| C5 | C10 | sing | 1.53Å | 1.53Å | |
| O5 | C6 | sing | 1.43Å | 1.46Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | C8 | sing | 1.53Å | 1.55Å | |
| O6 | C7 | sing | 1.43Å | 1.44Å | |
| O7 | C8 | sing | 1.43Å | 1.44Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| O8 | C9 | sing | 1.43Å | 1.42Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| O9 | C10 | sing | 1.43Å | 1.42Å | |
| O10 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| O11 | C12 | sing | 1.43Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | H22 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 113.8° | 109.4° |
| O1 | C1 | H1 | 108.4° | 109.5° |
| O1 | C1 | H1A | 108.4° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C1 | C2 | C12 | 119.0° | 109.4° |
| C1 | C2 | O2 | 107.1° | 109.5° |
| C2 | C1 | H1 | 108.4° | 109.5° |
| C2 | C1 | H1A | 108.3° | 109.5° |
| C1 | C2 | H2 | 106.2° | 109.5° |
| C12 | C2 | O2 | 110.8° | 109.4° |
| C2 | C12 | C11 | 110.7° | 109.1° |
| C2 | C12 | O11 | 109.2° | 109.5° |
| C12 | C2 | H2 | 106.1° | 109.5° |
| C2 | C12 | H12 | 107.9° | 109.6° |
| C2 | O2 | C3 | 108.8° | 114.1° |
| O2 | C2 | H2 | 106.9° | 109.5° |
| O2 | C3 | C4 | 116.0° | 109.5° |
| O2 | C3 | O3 | 111.3° | 109.5° |
| O2 | C3 | H3 | 104.1° | 109.5° |
| C4 | C3 | O3 | 115.3° | 109.5° |
| C3 | C4 | O4 | 108.8° | 109.5° |
| C3 | C4 | C11 | 106.8° | 109.1° |
| C4 | C3 | H3 | 103.6° | 109.5° |
| C3 | C4 | H4 | 110.0° | 109.6° |
| O3 | C3 | H3 | 104.8° | 109.5° |
| C3 | O3 | H22 | 109.5° | 114.0° |
| O4 | C4 | C11 | 110.8° | 109.5° |
| C4 | O4 | C5 | 120.1° | 114.0° |
| O4 | C4 | H4 | 111.3° | 109.5° |
| C4 | C11 | O10 | 109.8° | 109.6° |
| C4 | C11 | C12 | 112.1° | 109.0° |
| C11 | C4 | H4 | 109.2° | 109.5° |
| C4 | C11 | H11 | 107.4° | 109.6° |
| O4 | C5 | O5 | 111.3° | 109.5° |
| O4 | C5 | C10 | 105.8° | 109.5° |
| O4 | C5 | H5 | 111.1° | 109.5° |
| O5 | C5 | C10 | 108.2° | 109.4° |
| C5 | O5 | C6 | 114.9° | 114.1° |
| O5 | C5 | H5 | 110.5° | 109.5° |
| C5 | C10 | C9 | 110.3° | 109.1° |
| C5 | C10 | O9 | 108.7° | 109.6° |
| C10 | C5 | H5 | 109.8° | 109.4° |
| C5 | C10 | H10 | 108.9° | 109.5° |
| O5 | C6 | C7 | 105.1° | 109.5° |
| O5 | C6 | C8 | 108.9° | 109.5° |
| O5 | C6 | H6 | 111.3° | 109.5° |
| C7 | C6 | C8 | 111.3° | 109.5° |
| C6 | C7 | O6 | 110.8° | 109.5° |
| C7 | C6 | H6 | 110.2° | 109.4° |
| C6 | C7 | H7A | 109.1° | 109.5° |
| C6 | C7 | H7 | 109.1° | 109.5° |
| C6 | C8 | O7 | 109.6° | 109.6° |
| C6 | C8 | C9 | 109.6° | 109.2° |
| C8 | C6 | H6 | 110.0° | 109.5° |
| C6 | C8 | H8 | 109.9° | 109.5° |
| C7 | O6 | HO6 | 109.5° | 114.0° |
| O6 | C7 | H7A | 109.1° | 109.4° |
| O6 | C7 | H7 | 109.2° | 109.4° |
| O7 | C8 | C9 | 106.4° | 109.5° |
| C8 | O7 | HO7 | 109.5° | 114.0° |
| O7 | C8 | H8 | 111.5° | 109.5° |
| C8 | C9 | O8 | 111.0° | 109.5° |
| C8 | C9 | C10 | 107.9° | 109.0° |
| C9 | C8 | H8 | 109.8° | 109.6° |
| C8 | C9 | H9 | 109.2° | 109.6° |
| O8 | C9 | C10 | 108.2° | 109.5° |
| C9 | O8 | HO8 | 109.5° | 114.0° |
| O8 | C9 | H9 | 111.2° | 109.6° |
| C9 | C10 | O9 | 109.8° | 109.5° |
| C10 | C9 | H9 | 109.3° | 109.6° |
| C9 | C10 | H10 | 108.7° | 109.5° |
| C10 | O9 | HO9 | 109.5° | 114.0° |
| O9 | C10 | H10 | 110.5° | 109.6° |
| O10 | C11 | C12 | 110.3° | 109.5° |
| C11 | O10 | HO10 | 109.5° | 114.0° |
| O10 | C11 | H11 | 109.4° | 109.5° |
| C11 | C12 | O11 | 112.2° | 109.5° |
| C12 | C11 | H11 | 107.7° | 109.6° |
| C11 | C12 | H12 | 107.6° | 109.5° |
| C12 | O11 | HO11 | 109.5° | 114.0° |
| O11 | C12 | H12 | 109.1° | 109.6° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H7A | C7 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H1 | 120.7° | 120.0° |
| O1 | C1 | C2 | H1A | 120.6° | 120.0° |
| O1 | C1 | C2 | C12 | 44.5° | 175.0° |
| O1 | C1 | C2 | O2 | 82.1° | 65.1° |
| O1 | C1 | H1 | H1A | 118.0° | 120.0° |
| O1 | C1 | C2 | H2 | 164.0° | 55.0° |
| C1 | C2 | C12 | O2 | 124.8° | 119.9° |
| C1 | C2 | C12 | H2 | 119.5° | 120.0° |
| C1 | C2 | O2 | H2 | 113.5° | 120.1° |
| C1 | C2 | O2 | C3 | 168.5° | 178.9° |
| C1 | C2 | C12 | C11 | 178.7° | 177.6° |
| C1 | C2 | C12 | O11 | 54.7° | 62.6° |
| C2 | C1 | H1 | H1A | 118.0° | 120.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| C1 | C2 | C12 | H12 | 63.8° | 57.7° |
| C12 | C2 | O2 | H2 | 115.2° | 120.0° |
| C12 | C2 | O2 | C3 | 60.2° | 61.2° |
| C2 | C12 | C11 | C4 | 51.6° | 57.0° |
| C2 | C12 | C11 | O10 | 174.4° | 176.9° |
| C2 | C12 | C11 | O11 | 122.3° | 119.9° |
| C2 | C12 | C11 | H12 | 117.7° | 119.9° |
| C2 | C12 | O11 | H12 | 117.7° | 120.2° |
| C12 | C2 | C1 | H1 | 76.2° | 65.0° |
| C12 | C2 | C1 | H1A | 165.1° | 55.0° |
| C2 | C12 | C11 | H11 | 66.3° | 62.9° |
| C2 | C12 | O11 | HO11 | 180.0° | 60.1° |
| C2 | O2 | C3 | C4 | 63.2° | 61.2° |
| C2 | O2 | C3 | O3 | 71.3° | 58.8° |
| O2 | C2 | C12 | C11 | 56.5° | 57.6° |
| O2 | C2 | C12 | O11 | 179.5° | 177.5° |
| O2 | C2 | C1 | H1 | 157.2° | 54.9° |
| O2 | C2 | C1 | H1A | 38.5° | 174.9° |
| C2 | O2 | C3 | H3 | 176.2° | 178.8° |
| O2 | C2 | C12 | H12 | 61.0° | 62.3° |
| O2 | C3 | C4 | O3 | 132.7° | 120.0° |
| O2 | C3 | C4 | H3 | 113.4° | 120.0° |
| O2 | C3 | O3 | H3 | 112.0° | 120.0° |
| O2 | C3 | C4 | O4 | 63.0° | 62.3° |
| O2 | C3 | C4 | C11 | 56.6° | 57.6° |
| C3 | O2 | C2 | H2 | 55.0° | 58.9° |
| O2 | C3 | O3 | H22 | 180.0° | 60.0° |
| O2 | C3 | C4 | H4 | 174.9° | 177.5° |
| C4 | C3 | O3 | H3 | 113.2° | 120.0° |
| C3 | C4 | O4 | C11 | 117.1° | 119.7° |
| C3 | C4 | O4 | H4 | 121.3° | 120.2° |
| C3 | C4 | C11 | H4 | 118.9° | 119.9° |
| C3 | C4 | O4 | C5 | 150.8° | 90.0° |
| C3 | C4 | C11 | O10 | 172.3° | 176.8° |
| C3 | C4 | C11 | C12 | 49.3° | 57.0° |
| C4 | C3 | O3 | H22 | 45.1° | 179.9° |
| C3 | C4 | C11 | H11 | 68.8° | 63.0° |
| O3 | C3 | C4 | O4 | 164.3° | 177.7° |
| O3 | C3 | C4 | C11 | 76.2° | 62.4° |
| O3 | C3 | C4 | H4 | 42.2° | 57.5° |
| O4 | C4 | C11 | H4 | 122.9° | 120.1° |
| C4 | O4 | C5 | O5 | 74.9° | 70.0° |
| C4 | O4 | C5 | C10 | 167.8° | 170.1° |
| O4 | C4 | C11 | O10 | 54.1° | 56.9° |
| O4 | C4 | C11 | C12 | 68.9° | 62.9° |
| O4 | C4 | C3 | H3 | 50.4° | 57.7° |
| C4 | O4 | C5 | H5 | 48.7° | 50.1° |
| O4 | C4 | C11 | H11 | 172.9° | 177.1° |
| C11 | C4 | O4 | C5 | 92.1° | 150.3° |
| C4 | C11 | O10 | C12 | 124.1° | 119.6° |
| C4 | C11 | O10 | H11 | 117.7° | 120.2° |
| C4 | C11 | C12 | H11 | 118.0° | 119.9° |
| C4 | C11 | C12 | O11 | 173.9° | 176.9° |
| C11 | C4 | C3 | H3 | 169.9° | 177.6° |
| C4 | C11 | O10 | HO10 | 180.0° | 180.0° |
| C4 | C11 | C12 | H12 | 66.1° | 62.9° |
| O4 | C5 | O5 | C10 | 115.8° | 120.0° |
| O4 | C5 | O5 | H5 | 124.0° | 120.1° |
| O4 | C5 | C10 | H5 | 119.9° | 120.0° |
| O4 | C5 | O5 | C6 | 56.2° | 58.8° |
| O4 | C5 | C10 | C9 | 60.7° | 62.3° |
| O4 | C5 | C10 | O9 | 178.9° | 177.7° |
| C5 | O4 | C4 | H4 | 29.5° | 30.2° |
| O4 | C5 | C10 | H10 | 58.5° | 57.5° |
| O5 | C5 | C10 | H5 | 120.7° | 120.0° |
| C5 | O5 | C6 | C7 | 178.3° | 178.8° |
| C5 | O5 | C6 | C8 | 59.0° | 61.2° |
| O5 | C5 | C10 | C9 | 58.7° | 57.7° |
| O5 | C5 | C10 | O9 | 61.7° | 62.3° |
| C5 | O5 | C6 | H6 | 62.5° | 58.8° |
| O5 | C5 | C10 | H10 | 177.9° | 177.5° |
| C10 | C5 | O5 | C6 | 59.6° | 61.2° |
| C5 | C10 | C9 | C8 | 59.9° | 57.0° |
| C5 | C10 | C9 | O8 | 180.0° | 176.9° |
| C5 | C10 | C9 | O9 | 119.7° | 120.0° |
| C5 | C10 | C9 | H10 | 119.3° | 119.8° |
| C5 | C10 | O9 | H10 | 119.4° | 120.2° |
| C5 | C10 | C9 | H9 | 58.8° | 62.9° |
| C5 | C10 | O9 | HO9 | 180.0° | 60.0° |
| O5 | C6 | C7 | C8 | 117.7° | 120.0° |
| O5 | C6 | C7 | H6 | 120.0° | 120.0° |
| O5 | C6 | C8 | H6 | 122.2° | 120.0° |
| O5 | C6 | C7 | O6 | 55.8° | 65.0° |
| O5 | C6 | C8 | O7 | 173.5° | 177.5° |
| O5 | C6 | C8 | C9 | 57.1° | 57.6° |
| C6 | O5 | C5 | H5 | 179.8° | 178.9° |
| O5 | C6 | C7 | H7A | 64.4° | 175.1° |
| O5 | C6 | C7 | H7 | 176.0° | 55.0° |
| O5 | C6 | C8 | H8 | 63.7° | 62.4° |
| C7 | C6 | C8 | H6 | 122.4° | 120.0° |
| C6 | C7 | O6 | H7A | 120.2° | 120.0° |
| C6 | C7 | O6 | H7 | 120.2° | 120.0° |
| C7 | C6 | C8 | O7 | 71.1° | 62.5° |
| C7 | C6 | C8 | C9 | 172.5° | 177.6° |
| C6 | C7 | O6 | HO6 | 180.0° | 180.0° |
| C6 | C7 | H7A | H7 | 119.4° | 120.1° |
| C7 | C6 | C8 | H8 | 51.7° | 57.6° |
| C8 | C6 | C7 | O6 | 62.0° | 175.0° |
| C6 | C8 | O7 | C9 | 118.4° | 119.7° |
| C6 | C8 | O7 | H8 | 121.9° | 120.1° |
| C6 | C8 | C9 | H8 | 120.8° | 119.9° |
| C6 | C8 | C9 | O8 | 176.8° | 176.8° |
| C6 | C8 | C9 | C10 | 58.4° | 57.0° |
| C8 | C6 | C7 | H7A | 177.8° | 55.1° |
| C8 | C6 | C7 | H7 | 58.2° | 65.0° |
| C6 | C8 | O7 | HO7 | 180.0° | 180.0° |
| C6 | C8 | C9 | H9 | 60.3° | 63.0° |
| O6 | C7 | C6 | H6 | 175.8° | 55.0° |
| O6 | C7 | H7A | H7 | 119.4° | 120.0° |
| O7 | C8 | C9 | H8 | 120.8° | 120.1° |
| O7 | C8 | C9 | O8 | 64.8° | 63.2° |
| O7 | C8 | C9 | C10 | 176.8° | 176.9° |
| O7 | C8 | C6 | H6 | 51.3° | 57.5° |
| O7 | C8 | C9 | H9 | 58.1° | 57.0° |
| C8 | C9 | O8 | C10 | 118.2° | 119.5° |
| C8 | C9 | O8 | H9 | 121.7° | 120.2° |
| C8 | C9 | C10 | H9 | 118.6° | 119.9° |
| C8 | C9 | C10 | O9 | 59.9° | 62.9° |
| C9 | C8 | C6 | H6 | 65.1° | 62.4° |
| C9 | C8 | O7 | HO7 | 61.6° | 60.3° |
| C8 | C9 | O8 | HO8 | 180.0° | 179.9° |
| C8 | C9 | C10 | H10 | 179.2° | 176.8° |
| O8 | C9 | C10 | H9 | 121.2° | 120.2° |
| O8 | C9 | C10 | O9 | 60.3° | 56.9° |
| O8 | C9 | C8 | H8 | 56.0° | 56.9° |
| O8 | C9 | C10 | H10 | 60.7° | 63.3° |
| C9 | C10 | O9 | H10 | 119.9° | 120.1° |
| C9 | C10 | C5 | H5 | 179.4° | 177.6° |
| C10 | C9 | C8 | H8 | 62.4° | 62.9° |
| C10 | C9 | O8 | HO8 | 61.8° | 60.4° |
| C9 | C10 | O9 | HO9 | 59.3° | 179.7° |
| O9 | C10 | C5 | H5 | 59.0° | 57.7° |
| O9 | C10 | C9 | H9 | 178.5° | 177.1° |
| O10 | C11 | C12 | H11 | 119.3° | 120.2° |
| O10 | C11 | C12 | O11 | 63.4° | 63.2° |
| O10 | C11 | C4 | H4 | 68.8° | 63.2° |
| O10 | C11 | C12 | H12 | 56.7° | 57.0° |
| C11 | C12 | O11 | H12 | 119.2° | 120.2° |
| C11 | C12 | C2 | H2 | 59.1° | 62.4° |
| C12 | C11 | C4 | H4 | 168.2° | 176.9° |
| C12 | C11 | O10 | HO10 | 55.9° | 60.4° |
| C11 | C12 | O11 | HO11 | 56.9° | 179.7° |
| O11 | C12 | C2 | H2 | 64.8° | 57.5° |
| O11 | C12 | C11 | H11 | 55.9° | 57.0° |
| H1 | C1 | O1 | HO1 | 59.4° | 59.9° |
| H1 | C1 | C2 | H2 | 43.3° | 175.0° |
| H1A | C1 | O1 | HO1 | 59.4° | 60.1° |
| H1A | C1 | C2 | H2 | 75.4° | 65.0° |
| H2 | C2 | C12 | H12 | 176.7° | 177.7° |
| H3 | C3 | O3 | H22 | 68.0° | 60.1° |
| H3 | C3 | C4 | H4 | 71.7° | 62.5° |
| H4 | C4 | C11 | H11 | 50.1° | 57.0° |
| H5 | C5 | C10 | H10 | 61.4° | 62.5° |
| H6 | C6 | C7 | H7A | 55.6° | 64.9° |
| H6 | C6 | C7 | H7 | 64.0° | 175.0° |
| H6 | C6 | C8 | H8 | 174.1° | 177.6° |
| HO6 | O6 | C7 | H7A | 59.8° | 60.0° |
| HO6 | O6 | C7 | H7 | 59.8° | 60.0° |
| HO7 | O7 | C8 | H8 | 58.1° | 59.9° |
| H8 | C8 | C9 | H9 | 178.9° | 177.1° |
| HO8 | O8 | C9 | H9 | 58.3° | 59.8° |
| H9 | C9 | C10 | H10 | 60.5° | 56.9° |
| HO9 | O9 | C10 | H10 | 60.6° | 60.2° |
| HO10 | O10 | C11 | H11 | 62.3° | 59.8° |
| H11 | C11 | C12 | H12 | 175.9° | 177.2° |
| HO11 | O11 | C12 | H12 | 62.3° | 60.2° |
