M08
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| O2 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | sing | 1.52Å | 1.55Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.45Å | |
| C1 | O5 | sing | 1.42Å | 1.45Å | |
| C1 | O7 | sing | 1.44Å | 1.44Å | |
| C1 | C7 | sing | 1.54Å | 1.53Å | |
| O7 | N1 | sing | 1.42Å | 1.43Å | |
| C7 | C8 | sing | 1.52Å | 1.52Å | |
| N1 | C8 | doub | 1.29Å | 1.33Å | |
| C8 | C9 | sing | 1.48Å | 1.40Å | |
| C10 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | 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 | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C4 | 108.9° | 109.6° |
| O3 | C3 | C2 | 110.6° | 109.5° |
| O3 | C3 | H3 | 109.5° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O4 | C4 | C3 | 109.7° | 109.5° |
| O4 | C4 | C5 | 110.4° | 109.5° |
| O4 | C4 | H4 | 109.3° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | C2 | 110.5° | 108.9° |
| C3 | C4 | C5 | 111.3° | 109.3° |
| C3 | C4 | H4 | 108.4° | 109.5° |
| C4 | C3 | H3 | 109.5° | 109.6° |
| C3 | C2 | O2 | 110.6° | 109.5° |
| C3 | C2 | C1 | 111.0° | 109.2° |
| C2 | C3 | H3 | 107.8° | 109.5° |
| C3 | C2 | H2 | 108.1° | 109.5° |
| C4 | C5 | C6 | 113.6° | 109.5° |
| C4 | C5 | O5 | 108.6° | 109.3° |
| C4 | C5 | H5 | 106.7° | 109.5° |
| C5 | C4 | H4 | 107.7° | 109.5° |
| O2 | C2 | C1 | 110.7° | 109.6° |
| O2 | C2 | H2 | 108.4° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C1 | O5 | 111.0° | 111.3° |
| C2 | C1 | O7 | 110.1° | 110.8° |
| C2 | C1 | C7 | 111.2° | 110.4° |
| C1 | C2 | H2 | 107.9° | 109.5° |
| O6 | C6 | C5 | 108.8° | 109.5° |
| O6 | C6 | H61 | 109.7° | 109.5° |
| O6 | C6 | H62 | 109.9° | 109.4° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C6 | C5 | O5 | 107.5° | 109.5° |
| C6 | C5 | H5 | 107.8° | 109.5° |
| C5 | C6 | H61 | 109.7° | 109.5° |
| C5 | C6 | H62 | 109.8° | 109.5° |
| C5 | O5 | C1 | 113.4° | 114.3° |
| O5 | C5 | H5 | 112.8° | 109.5° |
| O5 | C1 | O7 | 110.0° | 111.0° |
| O5 | C1 | C7 | 108.8° | 110.6° |
| O7 | C1 | C7 | 105.6° | 102.4° |
| C1 | O7 | N1 | 107.7° | 107.5° |
| C1 | C7 | C8 | 103.1° | 102.4° |
| C1 | C7 | H71 | 111.6° | 110.9° |
| C1 | C7 | H72 | 113.0° | 111.0° |
| O7 | N1 | C8 | 112.5° | 112.9° |
| C7 | C8 | N1 | 108.3° | 108.3° |
| C7 | C8 | C9 | 125.8° | 125.8° |
| C8 | C7 | H71 | 111.7° | 110.8° |
| C8 | C7 | H72 | 113.0° | 110.8° |
| N1 | C8 | C9 | 125.8° | 125.9° |
| C8 | C9 | C10 | 119.9° | 120.1° |
| C8 | C9 | C14 | 120.1° | 120.2° |
| C9 | C10 | C11 | 120.1° | 119.9° |
| C10 | C9 | C14 | 120.0° | 119.6° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.1° |
| C11 | C10 | H10 | 120.0° | 120.1° |
| C10 | C11 | H11 | 120.1° | 119.9° |
| C9 | C14 | C13 | 119.9° | 119.9° |
| C9 | C14 | H14 | 120.0° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.3° |
| C12 | C11 | H11 | 120.1° | 119.9° |
| C11 | C12 | H12 | 119.8° | 119.9° |
| C14 | C13 | C12 | 119.9° | 120.1° |
| C14 | C13 | H13 | 120.1° | 119.9° |
| C13 | C14 | H14 | 120.0° | 120.1° |
| C13 | C12 | H12 | 119.8° | 119.8° |
| C12 | C13 | H13 | 120.0° | 120.0° |
| H71 | C7 | H72 | 104.7° | 110.8° |
| H61 | C6 | H62 | 108.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C4 | O4 | 62.8° | 62.7° |
| O3 | C3 | C4 | C2 | 121.7° | 119.8° |
| O3 | C3 | C4 | H3 | 119.7° | 120.4° |
| O3 | C3 | C2 | H3 | 119.6° | 120.3° |
| O3 | C3 | C4 | C5 | 174.7° | 177.4° |
| O3 | C3 | C2 | O2 | 66.2° | 64.4° |
| O3 | C3 | C2 | C1 | 170.4° | 175.7° |
| O3 | C3 | C4 | H4 | 56.5° | 57.4° |
| O3 | C3 | C2 | H2 | 52.3° | 55.7° |
| O4 | C4 | C3 | C5 | 122.5° | 120.0° |
| O4 | C4 | C3 | H4 | 119.3° | 120.1° |
| O4 | C4 | C3 | C2 | 175.5° | 177.5° |
| O4 | C4 | C5 | H4 | 119.3° | 120.0° |
| O4 | C4 | C5 | C6 | 60.5° | 61.8° |
| O4 | C4 | C5 | O5 | 180.0° | 178.2° |
| O4 | C4 | C5 | H5 | 58.1° | 58.2° |
| O4 | C4 | C3 | H3 | 56.9° | 57.7° |
| C4 | C3 | C2 | H3 | 119.7° | 119.9° |
| C3 | C4 | C5 | H4 | 118.6° | 120.0° |
| C4 | C3 | C2 | O2 | 173.1° | 175.8° |
| C4 | C3 | C2 | C1 | 49.8° | 55.8° |
| C3 | C4 | C5 | C6 | 177.4° | 178.2° |
| C3 | C4 | C5 | O5 | 57.9° | 58.2° |
| C3 | C4 | C5 | H5 | 64.0° | 61.8° |
| C3 | C4 | O4 | HO4 | 108.2° | 179.8° |
| C4 | C3 | O3 | HO3 | 82.6° | 60.0° |
| C4 | C3 | C2 | H2 | 68.4° | 64.1° |
| C2 | C3 | C4 | C5 | 53.0° | 57.6° |
| C3 | C2 | O2 | C1 | 123.5° | 119.8° |
| C3 | C2 | O2 | H2 | 118.3° | 120.1° |
| C3 | C2 | C1 | H2 | 118.3° | 120.0° |
| C3 | C2 | C1 | O5 | 52.6° | 55.7° |
| C3 | C2 | C1 | O7 | 69.5° | 68.3° |
| C3 | C2 | C1 | C7 | 173.9° | 178.9° |
| C2 | C3 | C4 | H4 | 65.2° | 62.4° |
| C2 | C3 | O3 | HO3 | 155.7° | 179.4° |
| C3 | C2 | O2 | HO2 | 125.4° | 60.1° |
| C4 | C5 | C6 | O6 | 49.8° | 175.1° |
| C4 | C5 | C6 | O5 | 120.1° | 119.9° |
| C4 | C5 | C6 | H5 | 118.0° | 120.1° |
| C4 | C5 | O5 | H5 | 118.1° | 120.0° |
| C4 | C5 | O5 | C1 | 62.1° | 59.8° |
| C4 | C5 | C6 | H61 | 70.2° | 55.1° |
| C4 | C5 | C6 | H62 | 170.0° | 64.9° |
| C5 | C4 | O4 | HO4 | 14.8° | 60.0° |
| C5 | C4 | C3 | H3 | 65.6° | 62.2° |
| O2 | C2 | C1 | H2 | 118.4° | 120.2° |
| O2 | C2 | C1 | O5 | 175.8° | 175.6° |
| O2 | C2 | C1 | O7 | 53.8° | 51.6° |
| O2 | C2 | C1 | C7 | 62.9° | 61.2° |
| O2 | C2 | C3 | H3 | 53.4° | 55.9° |
| C2 | C1 | O5 | C5 | 60.2° | 59.1° |
| C2 | C1 | O5 | O7 | 122.1° | 123.9° |
| C2 | C1 | O5 | C7 | 122.7° | 123.1° |
| C2 | C1 | O7 | C7 | 120.1° | 117.7° |
| C2 | C1 | O7 | N1 | 136.7° | 93.1° |
| C2 | C1 | C7 | C8 | 135.5° | 94.4° |
| C2 | C1 | C7 | H71 | 104.5° | 23.9° |
| C2 | C1 | C7 | H72 | 13.1° | 147.4° |
| C1 | C2 | C3 | H3 | 69.9° | 64.1° |
| C1 | C2 | O2 | HO2 | 1.9° | 179.8° |
| O6 | C6 | C5 | H61 | 120.0° | 120.0° |
| O6 | C6 | C5 | H62 | 120.3° | 119.9° |
| O6 | C6 | C5 | O5 | 70.4° | 65.0° |
| O6 | C6 | C5 | H5 | 167.7° | 55.1° |
| O6 | C6 | H61 | H62 | 120.3° | 119.9° |
| C6 | C5 | O5 | H5 | 118.7° | 120.0° |
| C6 | C5 | O5 | C1 | 174.7° | 179.8° |
| C5 | C6 | H61 | H62 | 120.3° | 120.0° |
| C5 | C6 | O6 | HO6 | 79.2° | 180.0° |
| C6 | C5 | C4 | H4 | 58.7° | 58.2° |
| C5 | O5 | C1 | O7 | 61.9° | 64.8° |
| C5 | O5 | C1 | C7 | 177.1° | 177.8° |
| O5 | C5 | C6 | H61 | 169.6° | 175.0° |
| O5 | C5 | C6 | H62 | 49.9° | 54.9° |
| O5 | C5 | C4 | H4 | 60.7° | 61.8° |
| O5 | C1 | O7 | C7 | 117.2° | 118.1° |
| O5 | C1 | O7 | N1 | 100.6° | 142.7° |
| O5 | C1 | C7 | C8 | 102.0° | 142.0° |
| O5 | C1 | C7 | H71 | 18.0° | 99.7° |
| O5 | C1 | C7 | H72 | 135.7° | 23.8° |
| C1 | O5 | C5 | H5 | 55.9° | 60.2° |
| O5 | C1 | C2 | H2 | 65.7° | 64.2° |
| O7 | C1 | C7 | C8 | 16.0° | 23.6° |
| C1 | O7 | N1 | C8 | 10.8° | 16.7° |
| O7 | C1 | C7 | H71 | 136.0° | 141.8° |
| O7 | C1 | C7 | H72 | 106.3° | 94.6° |
| O7 | C1 | C2 | H2 | 172.2° | 171.7° |
| C7 | C1 | O7 | N1 | 16.6° | 24.6° |
| C1 | C7 | C8 | H71 | 120.0° | 118.3° |
| C1 | C7 | C8 | H72 | 122.3° | 118.4° |
| C1 | C7 | C8 | N1 | 10.0° | 15.1° |
| C1 | C7 | C8 | C9 | 171.2° | 165.2° |
| C1 | C7 | H71 | H72 | 122.6° | 123.7° |
| C7 | C1 | C2 | H2 | 55.6° | 59.0° |
| O7 | N1 | C8 | C7 | 0.0° | 0.0° |
| O7 | N1 | C8 | C9 | 178.8° | 179.7° |
| C7 | C8 | N1 | C9 | 178.8° | 179.7° |
| C7 | C8 | C9 | C10 | 9.4° | 180.0° |
| C7 | C8 | C9 | C14 | 171.4° | 0.0° |
| C8 | C7 | H71 | H72 | 122.6° | 123.3° |
| N1 | C8 | C9 | C10 | 169.1° | 0.3° |
| N1 | C8 | C9 | C14 | 10.0° | 179.7° |
| N1 | C8 | C7 | H71 | 130.0° | 133.3° |
| N1 | C8 | C7 | H72 | 112.3° | 103.3° |
| C8 | C9 | C10 | C14 | 179.2° | 180.0° |
| C8 | C9 | C10 | C11 | 179.5° | 180.0° |
| C8 | C9 | C14 | C13 | 179.3° | 180.0° |
| C8 | C9 | C10 | H10 | 0.5° | 0.3° |
| C8 | C9 | C14 | H14 | 0.6° | 0.0° |
| C9 | C8 | C7 | H71 | 51.2° | 46.9° |
| C9 | C8 | C7 | H72 | 66.5° | 76.4° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C14 | C13 | 0.2° | 0.0° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C9 | C14 | H14 | 179.8° | 180.0° |
| C11 | C10 | C9 | C14 | 0.4° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C9 | C14 | C13 | H14 | 180.0° | 180.0° |
| C9 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | C9 | C10 | H10 | 179.6° | 179.8° |
| C9 | C14 | C13 | H13 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | H10 | 179.8° | 179.7° |
| C11 | C12 | C13 | H13 | 179.7° | 179.9° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 179.7° | 180.0° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| H10 | C10 | C11 | H11 | 0.3° | 0.2° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| H12 | C12 | C13 | H13 | 0.3° | 0.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H5 | C5 | C6 | H61 | 47.7° | 65.0° |
| H5 | C5 | C6 | H62 | 72.0° | 175.0° |
| H5 | C5 | C4 | H4 | 177.4° | 178.2° |
| H61 | C6 | O6 | HO6 | 40.8° | 59.9° |
| H62 | C6 | O6 | HO6 | 160.5° | 60.0° |
| H4 | C4 | O4 | HO4 | 133.1° | 60.1° |
| H4 | C4 | C3 | H3 | 176.1° | 177.8° |
| H3 | C3 | O3 | HO3 | 37.1° | 60.3° |
| H3 | C3 | C2 | H2 | 171.9° | 176.0° |
| H2 | C2 | O2 | HO2 | 116.3° | 60.0° |
