90M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F9 | C9 | sing | 1.35Å | 1.33Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C3 | sing | 1.48Å | 1.46Å | |
| O12 | C12 | doub | 1.21Å | 1.23Å | |
| C4B | C2 | sing | 1.51Å | 1.47Å | |
| C3 | C2 | sing | 1.41Å | 1.37Å | Aromatic |
| C3 | N2 | doub | 1.32Å | 1.46Å | Aromatic |
| C2 | C5 | doub | 1.36Å | 1.51Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.45Å | Aromatic |
| C12 | N5 | sing | 1.35Å | 1.41Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C5 | N1 | sing | 1.36Å | 1.51Å | Aromatic |
| C5 | N5 | sing | 1.40Å | 1.47Å | |
| C13 | S13 | sing | 1.81Å | 1.82Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C4B | H7 | sing | 1.09Å | 1.10Å | |
| C4B | H8 | sing | 1.09Å | 1.10Å | |
| C4B | H9 | sing | 1.09Å | 1.10Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| S13 | H12 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F9 | C9 | C8 | 119.2° | 119.9° |
| F9 | C9 | C10 | 119.3° | 119.9° |
| C9 | C8 | C7 | 118.4° | 120.1° |
| C8 | C9 | C10 | 121.5° | 120.2° |
| C9 | C8 | H2 | 120.8° | 120.0° |
| C8 | C7 | C6 | 121.7° | 119.9° |
| C7 | C8 | H2 | 120.8° | 120.0° |
| C8 | C7 | H11 | 119.1° | 120.0° |
| C9 | C10 | C11 | 118.4° | 120.1° |
| C9 | C10 | H3 | 120.8° | 120.0° |
| C7 | C6 | C11 | 118.1° | 119.8° |
| C7 | C6 | C3 | 121.6° | 120.1° |
| C6 | C7 | H11 | 119.1° | 120.0° |
| C10 | C11 | C6 | 121.9° | 119.9° |
| C11 | C10 | H3 | 120.8° | 120.0° |
| C10 | C11 | H4 | 119.1° | 120.0° |
| C11 | C6 | C3 | 120.2° | 120.1° |
| C6 | C11 | H4 | 119.0° | 120.0° |
| C6 | C3 | C2 | 132.4° | 125.9° |
| C6 | C3 | N2 | 117.0° | 126.0° |
| O12 | C12 | N5 | 120.5° | 120.0° |
| O12 | C12 | C13 | 122.4° | 120.0° |
| C4B | C2 | C3 | 128.7° | 126.1° |
| C4B | C2 | C5 | 123.7° | 126.1° |
| C2 | C4B | H7 | 109.5° | 109.4° |
| C2 | C4B | H8 | 109.5° | 109.4° |
| C2 | C4B | H9 | 109.5° | 109.4° |
| C2 | C3 | N2 | 110.6° | 108.1° |
| C3 | C2 | C5 | 107.6° | 107.8° |
| C3 | N2 | N1 | 110.3° | 108.3° |
| C2 | C5 | N1 | 107.6° | 107.7° |
| C2 | C5 | N5 | 129.6° | 126.1° |
| N2 | N1 | C5 | 104.0° | 108.0° |
| N2 | N1 | H1 | 128.0° | 126.0° |
| N5 | C12 | C13 | 117.1° | 120.0° |
| C12 | N5 | C5 | 120.8° | 120.0° |
| C12 | N5 | H10 | 119.6° | 120.0° |
| C12 | C13 | S13 | 110.4° | 109.5° |
| C12 | C13 | H5 | 109.2° | 109.4° |
| C12 | C13 | H6 | 109.2° | 109.5° |
| N1 | C5 | N5 | 122.8° | 126.1° |
| C5 | N1 | H1 | 128.0° | 126.0° |
| C5 | N5 | H10 | 119.6° | 120.0° |
| S13 | C13 | H5 | 109.3° | 109.5° |
| S13 | C13 | H6 | 109.2° | 109.5° |
| C13 | S13 | H12 | 102.0° | 103.0° |
| H5 | C13 | H6 | 109.5° | 109.4° |
| H7 | C4B | H8 | 109.4° | 109.5° |
| H7 | C4B | H9 | 109.5° | 109.5° |
| H8 | C4B | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F9 | C9 | C8 | C10 | 179.9° | 179.6° |
| F9 | C9 | C8 | C7 | 180.0° | 180.0° |
| F9 | C9 | C10 | C11 | 180.0° | 179.8° |
| F9 | C9 | C8 | H2 | 0.0° | 0.4° |
| F9 | C9 | C10 | H3 | 0.0° | 0.3° |
| C9 | C8 | C7 | H2 | 180.0° | 179.6° |
| C9 | C8 | C7 | C6 | 0.0° | 0.1° |
| C8 | C9 | C10 | C11 | 0.1° | 0.6° |
| C8 | C9 | C10 | H3 | 179.9° | 180.0° |
| C9 | C8 | C7 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.3° |
| C8 | C7 | C6 | H11 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 0.0° | 0.1° |
| C8 | C7 | C6 | C3 | 179.8° | 179.7° |
| C9 | C10 | C11 | H3 | 180.0° | 179.5° |
| C9 | C10 | C11 | C6 | 0.1° | 0.6° |
| C10 | C9 | C8 | H2 | 180.0° | 180.0° |
| C9 | C10 | C11 | H4 | 179.9° | 179.4° |
| C7 | C6 | C11 | C10 | 0.1° | 0.3° |
| C7 | C6 | C11 | C3 | 179.8° | 179.7° |
| C7 | C6 | C3 | C2 | 36.2° | 138.9° |
| C7 | C6 | C3 | N2 | 143.7° | 41.1° |
| C6 | C7 | C8 | H2 | 180.0° | 179.7° |
| C7 | C6 | C11 | H4 | 179.9° | 179.7° |
| C10 | C11 | C6 | H4 | 180.0° | 180.0° |
| C10 | C11 | C6 | C3 | 179.9° | 180.0° |
| C11 | C6 | C3 | C2 | 144.0° | 41.4° |
| C11 | C6 | C3 | N2 | 36.1° | 138.6° |
| C6 | C11 | C10 | H3 | 179.9° | 180.0° |
| C11 | C6 | C7 | H11 | 180.0° | 180.0° |
| C6 | C3 | C2 | C4B | 0.1° | 0.2° |
| C6 | C3 | C2 | N2 | 179.9° | 180.0° |
| C6 | C3 | C2 | C5 | 179.9° | 180.0° |
| C6 | C3 | N2 | N1 | 179.8° | 179.9° |
| C3 | C6 | C11 | H4 | 0.1° | 0.0° |
| C3 | C6 | C7 | H11 | 0.2° | 0.3° |
| O12 | C12 | N5 | C13 | 178.9° | 180.0° |
| O12 | C12 | N5 | C5 | 27.1° | 0.0° |
| O12 | C12 | C13 | S13 | 121.5° | 0.0° |
| O12 | C12 | C13 | H5 | 1.4° | 120.0° |
| O12 | C12 | C13 | H6 | 118.3° | 120.1° |
| O12 | C12 | N5 | H10 | 152.9° | 179.9° |
| C4B | C2 | C3 | C5 | 180.0° | 179.8° |
| C4B | C2 | C3 | N2 | 180.0° | 179.8° |
| C4B | C2 | C5 | N1 | 179.9° | 180.0° |
| C4B | C2 | C5 | N5 | 0.2° | 0.1° |
| C2 | C4B | H7 | H8 | 120.0° | 120.0° |
| C2 | C4B | H7 | H9 | 120.0° | 120.0° |
| C2 | C4B | H8 | H9 | 120.0° | 119.9° |
| C2 | C3 | N2 | N1 | 0.1° | 0.2° |
| C3 | C2 | C5 | N1 | 0.1° | 0.2° |
| C3 | C2 | C5 | N5 | 179.8° | 179.9° |
| C3 | C2 | C4B | H7 | 90.0° | 84.8° |
| C3 | C2 | C4B | H8 | 150.0° | 35.2° |
| C3 | C2 | C4B | H9 | 30.0° | 155.2° |
| N2 | C3 | C2 | C5 | 0.0° | 0.0° |
| C3 | N2 | N1 | C5 | 0.2° | 0.3° |
| C3 | N2 | N1 | H1 | 179.8° | 180.0° |
| C2 | C5 | N1 | N2 | 0.2° | 0.3° |
| C2 | C5 | N5 | C12 | 42.2° | 180.0° |
| C2 | C5 | N1 | N5 | 179.9° | 179.9° |
| C2 | C5 | N1 | H1 | 179.8° | 179.9° |
| C5 | C2 | C4B | H7 | 90.0° | 95.0° |
| C5 | C2 | C4B | H8 | 30.0° | 145.0° |
| C5 | C2 | C4B | H9 | 150.0° | 25.0° |
| C2 | C5 | N5 | H10 | 137.8° | 0.1° |
| N2 | N1 | C5 | H1 | 180.0° | 179.8° |
| N2 | N1 | C5 | N5 | 179.7° | 179.8° |
| C12 | N5 | C5 | N1 | 138.0° | 0.0° |
| C12 | N5 | C5 | H10 | 180.0° | 179.9° |
| N5 | C12 | C13 | S13 | 57.4° | 180.0° |
| N5 | C12 | C13 | H5 | 177.5° | 60.0° |
| N5 | C12 | C13 | H6 | 62.8° | 60.0° |
| C13 | C12 | N5 | C5 | 151.8° | 180.0° |
| C12 | C13 | S13 | H5 | 120.1° | 120.0° |
| C12 | C13 | S13 | H6 | 120.1° | 120.0° |
| C12 | C13 | H5 | H6 | 119.6° | 119.9° |
| C13 | C12 | N5 | H10 | 28.2° | 0.0° |
| C12 | C13 | S13 | H12 | 180.0° | 180.0° |
| N1 | C5 | N5 | H10 | 42.0° | 180.0° |
| N5 | C5 | N1 | H1 | 0.3° | 0.0° |
| S13 | C13 | H5 | H6 | 119.6° | 120.1° |
| H2 | C8 | C7 | H11 | 0.0° | 0.4° |
| H3 | C10 | C11 | H4 | 0.1° | 0.0° |
| H5 | C13 | S13 | H12 | 59.9° | 60.0° |
| H6 | C13 | S13 | H12 | 59.9° | 60.0° |
| H7 | C4B | H8 | H9 | 120.0° | 120.1° |
