M89
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | doub | 1.22Å | 1.23Å | |
| C3 | N2 | sing | 1.35Å | 1.34Å | |
| C3 | C4 | sing | 1.49Å | 1.59Å | |
| O2 | C4 | doub | 1.22Å | 1.22Å | |
| N2 | C2 | sing | 1.38Å | 1.38Å | |
| C4 | N1 | sing | 1.35Å | 1.35Å | |
| C2 | C5 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | doub | 1.33Å | 1.34Å | |
| N1 | C1 | sing | 1.38Å | 1.37Å | |
| C5 | S1 | sing | 1.82Å | 1.79Å | |
| C5 | C6 | sing | 1.54Å | 1.51Å | |
| S1 | C8 | sing | 1.77Å | 1.76Å | |
| C6 | O1 | sing | 1.42Å | 1.41Å | |
| C8 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.43Å | Aromatic |
| O1 | C7 | sing | 1.35Å | 1.38Å | |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C13 | sing | 1.43Å | 1.45Å | |
| C13 | N3 | trip | 1.14Å | 1.15Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | N2 | 123.6° | 120.8° |
| O3 | C3 | C4 | 120.3° | 120.8° |
| N2 | C3 | C4 | 116.2° | 118.5° |
| C3 | N2 | C2 | 122.8° | 119.9° |
| C3 | N2 | HN2 | 118.6° | 120.0° |
| C3 | C4 | O2 | 120.3° | 120.8° |
| C3 | C4 | N1 | 116.2° | 118.5° |
| O2 | C4 | N1 | 123.5° | 120.8° |
| N2 | C2 | C5 | 113.7° | 119.2° |
| N2 | C2 | C1 | 121.0° | 121.6° |
| C2 | N2 | HN2 | 118.6° | 120.1° |
| C4 | N1 | C1 | 122.3° | 119.9° |
| C4 | N1 | HN1 | 118.9° | 120.0° |
| C5 | C2 | C1 | 125.3° | 119.2° |
| C2 | C5 | S1 | 109.2° | 109.9° |
| C2 | C5 | C6 | 114.5° | 109.9° |
| C2 | C5 | H5 | 109.7° | 110.0° |
| C2 | C1 | N1 | 121.6° | 121.7° |
| C2 | C1 | H1 | 119.2° | 119.2° |
| C1 | N1 | HN1 | 118.8° | 120.1° |
| N1 | C1 | H1 | 119.2° | 119.2° |
| S1 | C5 | C6 | 107.1° | 107.2° |
| C5 | S1 | C8 | 98.9° | 101.9° |
| S1 | C5 | H5 | 106.4° | 109.8° |
| C5 | C6 | O1 | 113.6° | 109.0° |
| C6 | C5 | H5 | 109.6° | 109.9° |
| C5 | C6 | H61 | 108.4° | 109.6° |
| C5 | C6 | H62 | 108.4° | 109.5° |
| S1 | C8 | C11 | 119.3° | 118.8° |
| S1 | C8 | C7 | 120.7° | 120.8° |
| C6 | O1 | C7 | 123.4° | 121.7° |
| O1 | C6 | H61 | 108.4° | 109.5° |
| O1 | C6 | H62 | 108.4° | 109.5° |
| C11 | C8 | C7 | 120.1° | 120.4° |
| C8 | C11 | C10 | 119.9° | 120.5° |
| C8 | C11 | H11 | 120.1° | 119.7° |
| C8 | C7 | O1 | 122.2° | 123.6° |
| C8 | C7 | C12 | 119.3° | 119.1° |
| O1 | C7 | C12 | 118.5° | 117.3° |
| C11 | C10 | C9 | 120.1° | 119.7° |
| C11 | C10 | H10 | 119.9° | 120.2° |
| C10 | C11 | H11 | 120.0° | 119.8° |
| C7 | C12 | C9 | 120.3° | 120.4° |
| C7 | C12 | H12 | 119.8° | 119.8° |
| C10 | C9 | C12 | 120.3° | 119.9° |
| C10 | C9 | C13 | 120.1° | 120.1° |
| C9 | C10 | H10 | 119.9° | 120.1° |
| C12 | C9 | C13 | 119.6° | 120.0° |
| C9 | C12 | H12 | 119.9° | 119.8° |
| C9 | C13 | N3 | 178.9° | 180.0° |
| H61 | C6 | H62 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | N2 | C4 | 179.7° | 179.3° |
| O3 | C3 | C4 | O2 | 1.7° | 0.2° |
| O3 | C3 | N2 | C2 | 179.4° | 180.0° |
| O3 | C3 | C4 | N1 | 178.6° | 179.8° |
| O3 | C3 | N2 | HN2 | 0.6° | 0.4° |
| N2 | C3 | C4 | O2 | 177.9° | 179.5° |
| C3 | N2 | C2 | HN2 | 180.0° | 179.6° |
| N2 | C3 | C4 | N1 | 1.7° | 0.4° |
| C3 | N2 | C2 | C5 | 179.4° | 179.5° |
| C3 | N2 | C2 | C1 | 0.5° | 0.4° |
| C3 | C4 | O2 | N1 | 179.6° | 179.9° |
| C4 | C3 | N2 | C2 | 0.9° | 0.6° |
| C3 | C4 | N1 | C1 | 1.1° | 0.0° |
| C3 | C4 | N1 | HN1 | 178.9° | 179.7° |
| C4 | C3 | N2 | HN2 | 179.1° | 179.8° |
| O2 | C4 | N1 | C1 | 178.5° | 180.0° |
| O2 | C4 | N1 | HN1 | 1.5° | 0.4° |
| N2 | C2 | C5 | C1 | 178.8° | 179.9° |
| N2 | C2 | C1 | N1 | 1.2° | 0.1° |
| N2 | C2 | C5 | S1 | 49.8° | 174.9° |
| N2 | C2 | C5 | C6 | 169.8° | 67.3° |
| N2 | C2 | C5 | H5 | 66.5° | 53.9° |
| N2 | C2 | C1 | H1 | 178.7° | 180.0° |
| C4 | N1 | C1 | C2 | 0.4° | 0.3° |
| C4 | N1 | C1 | HN1 | 180.0° | 179.7° |
| C4 | N1 | C1 | H1 | 179.6° | 179.7° |
| C5 | C2 | C1 | N1 | 180.0° | 180.0° |
| C2 | C5 | S1 | C6 | 124.5° | 119.4° |
| C2 | C5 | S1 | H5 | 118.3° | 121.2° |
| C2 | C5 | C6 | H5 | 123.7° | 121.2° |
| C2 | C5 | S1 | C8 | 69.0° | 163.7° |
| C2 | C5 | C6 | O1 | 55.6° | 173.6° |
| C2 | C5 | C6 | H61 | 65.0° | 66.6° |
| C2 | C5 | C6 | H62 | 176.2° | 53.8° |
| C5 | C2 | C1 | H1 | 0.0° | 0.0° |
| C5 | C2 | N2 | HN2 | 0.6° | 0.0° |
| C2 | C1 | N1 | H1 | 180.0° | 180.0° |
| C1 | C2 | C5 | S1 | 129.0° | 5.0° |
| C1 | C2 | C5 | C6 | 9.0° | 112.8° |
| C2 | C1 | N1 | HN1 | 179.7° | 179.9° |
| C1 | C2 | C5 | H5 | 114.7° | 126.1° |
| C1 | C2 | N2 | HN2 | 179.5° | 180.0° |
| S1 | C5 | C6 | H5 | 115.0° | 119.3° |
| S1 | C5 | C6 | O1 | 65.7° | 67.0° |
| C5 | S1 | C8 | C11 | 152.8° | 166.1° |
| C5 | S1 | C8 | C7 | 26.2° | 14.5° |
| S1 | C5 | C6 | H61 | 173.7° | 52.9° |
| S1 | C5 | C6 | H62 | 54.9° | 173.2° |
| C6 | C5 | S1 | C8 | 55.6° | 44.3° |
| C5 | C6 | O1 | H61 | 120.6° | 119.9° |
| C5 | C6 | O1 | H62 | 120.6° | 119.8° |
| C5 | C6 | O1 | C7 | 36.8° | 58.9° |
| C5 | C6 | H61 | H62 | 118.1° | 120.3° |
| S1 | C8 | C11 | C7 | 179.0° | 179.4° |
| S1 | C8 | C7 | O1 | 0.7° | 2.4° |
| S1 | C8 | C11 | C10 | 177.7° | 178.9° |
| S1 | C8 | C7 | C12 | 178.0° | 178.6° |
| C8 | S1 | C5 | H5 | 172.7° | 75.1° |
| S1 | C8 | C11 | H11 | 2.3° | 1.1° |
| C6 | O1 | C7 | C8 | 0.5° | 23.5° |
| C6 | O1 | C7 | C12 | 179.2° | 157.4° |
| O1 | C6 | C5 | H5 | 179.3° | 52.4° |
| O1 | C6 | H61 | H62 | 118.1° | 120.2° |
| C11 | C8 | C7 | O1 | 179.7° | 178.2° |
| C8 | C11 | C10 | H11 | 180.0° | 180.0° |
| C11 | C8 | C7 | C12 | 0.9° | 0.9° |
| C8 | C11 | C10 | C9 | 0.5° | 0.0° |
| C8 | C11 | C10 | H10 | 179.4° | 179.9° |
| C8 | C7 | O1 | C12 | 178.7° | 179.0° |
| C7 | C8 | C11 | C10 | 1.2° | 0.5° |
| C8 | C7 | C12 | C9 | 0.1° | 0.6° |
| C7 | C8 | C11 | H11 | 178.7° | 179.4° |
| C8 | C7 | C12 | H12 | 179.9° | 179.4° |
| O1 | C7 | C12 | C9 | 178.7° | 178.5° |
| C7 | O1 | C6 | H61 | 157.5° | 61.0° |
| C7 | O1 | C6 | H62 | 83.7° | 178.7° |
| O1 | C7 | C12 | H12 | 1.3° | 1.5° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C12 | 0.5° | 0.3° |
| C11 | C10 | C9 | C13 | 178.5° | 179.7° |
| C7 | C12 | C9 | C10 | 0.8° | 0.0° |
| C7 | C12 | C9 | H12 | 180.0° | 180.0° |
| C7 | C12 | C9 | C13 | 178.2° | 179.9° |
| C10 | C9 | C12 | C13 | 178.9° | 180.0° |
| C10 | C9 | C13 | N3 | 85.7° | 116.3° |
| C9 | C10 | C11 | H11 | 179.4° | 180.0° |
| C10 | C9 | C12 | H12 | 179.2° | 179.9° |
| C12 | C9 | C13 | N3 | 93.3° | 63.7° |
| C12 | C9 | C10 | H10 | 179.6° | 179.7° |
| C13 | C9 | C10 | H10 | 1.5° | 0.3° |
| C13 | C9 | C12 | H12 | 1.8° | 0.1° |
| HN1 | N1 | C1 | H1 | 0.3° | 0.1° |
| H5 | C5 | C6 | H61 | 58.7° | 172.2° |
| H5 | C5 | C6 | H62 | 60.1° | 67.4° |
| H10 | C10 | C11 | H11 | 0.6° | 0.0° |
