M09
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.43Å | 1.44Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| O2 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.46Å | |
| C1 | O5 | sing | 1.42Å | 1.44Å | |
| C1 | O7 | sing | 1.44Å | 1.44Å | |
| C1 | C7 | sing | 1.54Å | 1.53Å | |
| O7 | N1 | sing | 1.47Å | 1.43Å | |
| C7 | C8 | sing | 1.55Å | 1.53Å | |
| N1 | C8 | sing | 1.48Å | 1.34Å | |
| C8 | C9 | sing | 1.51Å | 1.40Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | N2 | sing | 1.48Å | 1.34Å | |
| N2 | O9 | doub | 1.22Å | 1.42Å | |
| N2 | O8 | sing | 1.22Å | 1.42Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| 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 | 108.6° | 109.6° |
| O3 | C3 | C2 | 110.6° | 109.6° |
| O3 | C3 | H3 | 109.7° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O4 | C4 | C3 | 109.5° | 109.5° |
| O4 | C4 | C5 | 110.0° | 109.5° |
| O4 | C4 | H4 | 110.0° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | C2 | 110.6° | 109.0° |
| C3 | C4 | C5 | 111.9° | 109.3° |
| C3 | C4 | H4 | 108.0° | 109.5° |
| C4 | C3 | H3 | 109.7° | 109.5° |
| C3 | C2 | O2 | 110.3° | 109.5° |
| C3 | C2 | C1 | 111.5° | 109.2° |
| C2 | C3 | H3 | 107.7° | 109.5° |
| C3 | C2 | H2 | 108.2° | 109.5° |
| C4 | C5 | C6 | 112.4° | 109.5° |
| C4 | C5 | O5 | 110.2° | 109.4° |
| C4 | C5 | H5 | 106.3° | 109.5° |
| C5 | C4 | H4 | 107.5° | 109.5° |
| O2 | C2 | C1 | 111.4° | 109.5° |
| O2 | C2 | H2 | 108.3° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C1 | O5 | 110.2° | 110.8° |
| C2 | C1 | O7 | 111.1° | 110.5° |
| C2 | C1 | C7 | 111.4° | 109.9° |
| C1 | C2 | H2 | 107.0° | 109.5° |
| O6 | C6 | C5 | 109.4° | 109.5° |
| O6 | C6 | H61 | 109.5° | 109.5° |
| O6 | C6 | H62 | 109.5° | 109.4° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C6 | C5 | O5 | 107.4° | 109.5° |
| C6 | C5 | H5 | 109.1° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| C5 | O5 | C1 | 113.7° | 114.2° |
| O5 | C5 | H5 | 111.4° | 109.5° |
| O5 | C1 | O7 | 109.3° | 110.7° |
| O5 | C1 | C7 | 109.2° | 110.0° |
| O7 | C1 | C7 | 105.4° | 104.8° |
| C1 | O7 | N1 | 107.2° | 108.8° |
| C1 | C7 | C8 | 103.2° | 101.2° |
| C1 | C7 | H71 | 111.6° | 111.1° |
| C1 | C7 | H72 | 112.9° | 111.1° |
| O7 | N1 | C8 | 112.9° | 108.1° |
| O7 | N1 | HN1 | 108.3° | 111.0° |
| C7 | C8 | N1 | 107.8° | 103.3° |
| C7 | C8 | C9 | 126.8° | 110.7° |
| C7 | C8 | H8 | 122.3° | 110.7° |
| C8 | C7 | H71 | 111.6° | 111.1° |
| C8 | C7 | H72 | 112.9° | 111.1° |
| N1 | C8 | C9 | 125.5° | 110.7° |
| N1 | C8 | H8 | 129.6° | 110.6° |
| C8 | N1 | HN1 | 108.4° | 111.0° |
| C8 | C9 | C10 | 121.5° | 120.0° |
| C8 | C9 | C14 | 119.0° | 120.0° |
| C9 | C8 | H8 | 7.4° | 110.6° |
| C10 | C9 | C14 | 119.5° | 120.0° |
| C9 | C10 | C11 | 120.1° | 120.0° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C9 | C14 | C13 | 120.6° | 120.0° |
| C9 | C14 | H14 | 119.7° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C14 | C13 | C12 | 120.3° | 120.0° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | H14 | 119.7° | 120.0° |
| C11 | C12 | C13 | 119.5° | 120.0° |
| C11 | C12 | N2 | 121.4° | 119.9° |
| C12 | C11 | H11 | 119.9° | 120.0° |
| C13 | C12 | N2 | 119.1° | 120.0° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| C12 | N2 | O9 | 120.7° | 120.1° |
| C12 | N2 | O8 | 120.1° | 120.0° |
| O9 | N2 | O8 | 119.2° | 120.0° |
| H71 | C7 | H72 | 104.8° | 110.9° |
| H61 | C6 | H62 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C4 | O4 | 65.7° | 62.7° |
| O3 | C3 | C4 | C2 | 121.5° | 119.9° |
| O3 | C3 | C4 | H3 | 119.9° | 120.3° |
| O3 | C3 | C2 | H3 | 119.8° | 120.3° |
| O3 | C3 | C4 | C5 | 172.1° | 177.3° |
| O3 | C3 | C2 | O2 | 64.7° | 64.1° |
| O3 | C3 | C2 | C1 | 170.9° | 175.9° |
| O3 | C3 | C4 | H4 | 54.1° | 57.4° |
| O3 | C3 | C2 | H2 | 53.5° | 56.0° |
| O4 | C4 | C3 | C5 | 122.2° | 120.0° |
| O4 | C4 | C3 | H4 | 119.7° | 120.1° |
| O4 | C4 | C3 | C2 | 172.8° | 177.4° |
| O4 | C4 | C5 | H4 | 119.7° | 120.1° |
| O4 | C4 | C5 | C6 | 64.0° | 62.0° |
| O4 | C4 | C5 | O5 | 176.2° | 178.1° |
| O4 | C4 | C5 | H5 | 55.3° | 58.0° |
| O4 | C4 | C3 | H3 | 54.2° | 57.6° |
| C4 | C3 | C2 | H3 | 119.8° | 119.8° |
| C3 | C4 | C5 | H4 | 118.4° | 119.9° |
| C4 | C3 | C2 | O2 | 174.9° | 176.0° |
| C4 | C3 | C2 | C1 | 50.6° | 56.1° |
| C3 | C4 | C5 | C6 | 174.1° | 178.0° |
| C3 | C4 | C5 | O5 | 54.3° | 58.1° |
| C3 | C4 | C5 | H5 | 66.6° | 61.9° |
| C3 | C4 | O4 | HO4 | 109.5° | 179.8° |
| C4 | C3 | O3 | HO3 | 81.7° | 60.0° |
| C4 | C3 | C2 | H2 | 66.8° | 63.9° |
| C2 | C3 | C4 | C5 | 50.6° | 57.4° |
| C3 | C2 | O2 | C1 | 124.4° | 119.7° |
| C3 | C2 | O2 | H2 | 118.2° | 120.1° |
| C3 | C2 | C1 | H2 | 118.1° | 119.9° |
| C3 | C2 | C1 | O5 | 54.5° | 56.2° |
| C3 | C2 | C1 | O7 | 66.9° | 66.9° |
| C3 | C2 | C1 | C7 | 175.9° | 177.9° |
| C2 | C3 | C4 | H4 | 67.5° | 62.5° |
| C2 | C3 | O3 | HO3 | 156.8° | 179.5° |
| C3 | C2 | O2 | HO2 | 128.1° | 59.9° |
| C4 | C5 | C6 | O6 | 51.6° | 175.1° |
| C4 | C5 | C6 | O5 | 121.4° | 119.9° |
| C4 | C5 | C6 | H5 | 117.7° | 120.0° |
| C4 | C5 | O5 | H5 | 117.8° | 120.0° |
| C4 | C5 | O5 | C1 | 59.8° | 60.1° |
| C4 | C5 | C6 | H61 | 68.5° | 55.1° |
| C4 | C5 | C6 | H62 | 171.6° | 64.9° |
| C5 | C4 | O4 | HO4 | 13.8° | 60.0° |
| C5 | C4 | C3 | H3 | 68.0° | 62.4° |
| O2 | C2 | C1 | H2 | 118.2° | 120.1° |
| O2 | C2 | C1 | O5 | 178.2° | 176.1° |
| O2 | C2 | C1 | O7 | 56.9° | 53.1° |
| O2 | C2 | C1 | C7 | 60.4° | 62.1° |
| O2 | C2 | C3 | H3 | 55.1° | 56.2° |
| C2 | C1 | O5 | C5 | 60.0° | 59.6° |
| C2 | C1 | O5 | O7 | 122.5° | 122.9° |
| C2 | C1 | O5 | C7 | 122.7° | 121.7° |
| C2 | C1 | O7 | C7 | 120.8° | 118.3° |
| C2 | C1 | O7 | N1 | 139.3° | 141.2° |
| C2 | C1 | C7 | C8 | 138.5° | 154.0° |
| C2 | C1 | C7 | H71 | 101.5° | 36.0° |
| C2 | C1 | C7 | H72 | 16.2° | 88.0° |
| C1 | C2 | C3 | H3 | 69.3° | 63.8° |
| C1 | C2 | O2 | HO2 | 3.7° | 179.7° |
| O6 | C6 | C5 | H61 | 120.0° | 120.1° |
| O6 | C6 | C5 | H62 | 120.1° | 119.9° |
| O6 | C6 | C5 | O5 | 69.8° | 65.0° |
| O6 | C6 | C5 | H5 | 169.3° | 55.1° |
| O6 | C6 | H61 | H62 | 120.1° | 120.0° |
| C6 | C5 | O5 | H5 | 119.5° | 120.0° |
| C6 | C5 | O5 | C1 | 177.4° | 179.9° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | O6 | HO6 | 78.6° | 180.0° |
| C6 | C5 | C4 | H4 | 55.7° | 58.1° |
| C5 | O5 | C1 | O7 | 62.5° | 63.4° |
| C5 | O5 | C1 | C7 | 177.3° | 178.7° |
| O5 | C5 | C6 | H61 | 170.2° | 175.0° |
| O5 | C5 | C6 | H62 | 50.3° | 54.9° |
| O5 | C5 | C4 | H4 | 64.1° | 61.8° |
| O5 | C1 | O7 | C7 | 117.3° | 118.5° |
| O5 | C1 | O7 | N1 | 98.8° | 95.7° |
| O5 | C1 | C7 | C8 | 99.6° | 83.7° |
| O5 | C1 | C7 | H71 | 20.4° | 158.3° |
| O5 | C1 | C7 | H72 | 138.2° | 34.3° |
| C1 | O5 | C5 | H5 | 57.9° | 59.9° |
| O5 | C1 | C2 | H2 | 63.6° | 63.7° |
| O7 | C1 | C7 | C8 | 17.8° | 35.3° |
| C1 | O7 | N1 | C8 | 12.3° | 0.3° |
| O7 | C1 | C7 | H71 | 137.8° | 82.7° |
| O7 | C1 | C7 | H72 | 104.5° | 153.3° |
| C1 | O7 | N1 | HN1 | 132.3° | 122.2° |
| O7 | C1 | C2 | H2 | 175.0° | 173.2° |
| C7 | C1 | O7 | N1 | 18.5° | 22.8° |
| C1 | C7 | C8 | H71 | 120.0° | 118.0° |
| C1 | C7 | C8 | H72 | 122.3° | 118.0° |
| C1 | C7 | C8 | N1 | 10.9° | 34.5° |
| C1 | C7 | C8 | C9 | 170.3° | 153.0° |
| C1 | C7 | C8 | H8 | 163.1° | 84.0° |
| C1 | C7 | H71 | H72 | 122.5° | 124.1° |
| C7 | C1 | C2 | H2 | 57.8° | 58.0° |
| O7 | N1 | C8 | C7 | 0.3° | 22.1° |
| O7 | N1 | C8 | HN1 | 120.0° | 121.9° |
| O7 | N1 | C8 | C9 | 178.6° | 140.6° |
| O7 | N1 | C8 | H8 | 173.7° | 96.4° |
| C7 | C8 | N1 | C9 | 178.9° | 118.5° |
| C7 | C8 | N1 | H8 | 173.4° | 118.5° |
| C7 | C8 | C9 | H8 | 55.0° | 123.1° |
| C7 | C8 | C9 | C10 | 6.5° | 102.4° |
| C7 | C8 | C9 | C14 | 174.6° | 78.2° |
| C8 | C7 | H71 | H72 | 122.5° | 124.0° |
| C7 | C8 | N1 | HN1 | 120.3° | 99.8° |
| N1 | C8 | C9 | H8 | 126.4° | 123.0° |
| N1 | C8 | C9 | C10 | 172.1° | 143.7° |
| N1 | C8 | C9 | C14 | 6.8° | 35.7° |
| N1 | C8 | C7 | H71 | 130.9° | 83.5° |
| N1 | C8 | C7 | H72 | 111.4° | 152.5° |
| C8 | C9 | C10 | C14 | 178.9° | 179.4° |
| C8 | C9 | C10 | C11 | 179.2° | 180.0° |
| C8 | C9 | C14 | C13 | 179.2° | 180.0° |
| C8 | C9 | C10 | H10 | 0.8° | 0.4° |
| C8 | C9 | C14 | H14 | 0.9° | 0.3° |
| C9 | C8 | C7 | H71 | 50.3° | 35.0° |
| C9 | C8 | C7 | H72 | 67.5° | 89.0° |
| C9 | C8 | N1 | HN1 | 58.6° | 18.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.6° |
| C10 | C9 | C14 | C13 | 0.3° | 0.6° |
| C9 | C10 | C11 | C12 | 0.2° | 0.3° |
| C9 | C10 | C11 | H11 | 179.8° | 179.7° |
| C10 | C9 | C14 | H14 | 179.8° | 179.7° |
| C10 | C9 | C8 | H8 | 61.5° | 20.7° |
| C14 | C9 | C10 | C11 | 0.3° | 0.6° |
| C9 | C14 | C13 | H14 | 180.0° | 179.7° |
| C9 | C14 | C13 | C12 | 0.1° | 0.3° |
| C14 | C9 | C10 | H10 | 179.7° | 179.8° |
| C9 | C14 | C13 | H13 | 179.9° | 179.7° |
| C14 | C9 | C8 | H8 | 119.6° | 158.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | N2 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | N2 | 180.0° | 180.0° |
| C11 | C12 | C13 | N2 | 180.0° | 180.0° |
| C11 | C12 | N2 | O9 | 12.0° | 0.0° |
| C11 | C12 | N2 | O8 | 168.0° | 180.0° |
| C12 | C11 | C10 | H10 | 179.8° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C13 | C12 | N2 | O9 | 168.0° | 180.0° |
| C13 | C12 | N2 | O8 | 12.0° | 0.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C12 | N2 | O9 | O8 | 180.0° | 179.9° |
| N2 | C12 | C11 | H11 | 0.1° | 0.0° |
| N2 | C12 | C13 | H13 | 0.0° | 0.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.1° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H8 | C8 | C7 | H71 | 43.1° | 158.0° |
| H8 | C8 | C7 | H72 | 74.6° | 34.1° |
| H8 | C8 | N1 | HN1 | 66.3° | 141.7° |
| H5 | C5 | C6 | H61 | 49.2° | 65.0° |
| H5 | C5 | C6 | H62 | 70.7° | 175.0° |
| H5 | C5 | C4 | H4 | 175.0° | 178.1° |
| H61 | C6 | O6 | HO6 | 41.4° | 60.0° |
| H62 | C6 | O6 | HO6 | 161.3° | 60.1° |
| H4 | C4 | O4 | HO4 | 132.0° | 60.1° |
| H4 | C4 | C3 | H3 | 173.9° | 177.7° |
| H3 | C3 | O3 | HO3 | 38.1° | 60.3° |
| H3 | C3 | C2 | H2 | 173.4° | 176.3° |
| H2 | C2 | O2 | HO2 | 113.7° | 60.2° |
