8M8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C2 | sing | 1.51Å | 1.50Å | |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C2 | C1 | sing | 1.37Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
| C1 | C4 | doub | 1.37Å | 1.34Å | Aromatic |
| N1 | C7 | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.34Å | 1.37Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.45Å | |
| C3 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C4 | C5 | sing | 1.43Å | 1.43Å | |
| C4 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C7 | N2 | sing | 1.35Å | 1.30Å | Aromatic |
| C6 | N3 | doub | 1.32Å | 1.38Å | Aromatic |
| C5 | N | trip | 1.14Å | 1.15Å | |
| N2 | N3 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C2 | C1 | 122.6° | 122.6° |
| C8 | C2 | C3 | 125.9° | 122.6° |
| C2 | C8 | H3 | 109.5° | 109.4° |
| C2 | C8 | H4 | 109.5° | 109.4° |
| C2 | C8 | H5 | 109.5° | 109.4° |
| C | C1 | C2 | 122.6° | 122.7° |
| C | C1 | C4 | 124.2° | 122.6° |
| C1 | C | H6 | 109.5° | 109.4° |
| C1 | C | H7 | 109.4° | 109.4° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C2 | C3 | 111.5° | 114.8° |
| C2 | C1 | C4 | 113.2° | 114.7° |
| C2 | C3 | C6 | 128.4° | 125.1° |
| C2 | C3 | S | 112.6° | 109.7° |
| C1 | C4 | C5 | 125.5° | 125.2° |
| C1 | C4 | S | 113.4° | 109.6° |
| C7 | N1 | C6 | 106.3° | 109.8° |
| N1 | C7 | N2 | 112.3° | 108.4° |
| N1 | C7 | H2 | 123.9° | 125.8° |
| N1 | C6 | C3 | 124.2° | 125.7° |
| N1 | C6 | N3 | 107.5° | 108.6° |
| C6 | C3 | S | 119.0° | 125.2° |
| C3 | C6 | N3 | 128.3° | 125.7° |
| C3 | S | C4 | 89.4° | 91.2° |
| C5 | C4 | S | 121.1° | 125.2° |
| C4 | C5 | N | 177.9° | 180.0° |
| C7 | N2 | N3 | 107.0° | 106.5° |
| N2 | C7 | H2 | 123.9° | 125.8° |
| C7 | N2 | H1 | 126.4° | 126.7° |
| C6 | N3 | N2 | 106.8° | 106.7° |
| N3 | N2 | H1 | 126.5° | 126.8° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H3 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.4° |
| H6 | C | H8 | 109.4° | 109.5° |
| H7 | C | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C2 | C1 | C | 1.9° | 0.0° |
| C8 | C2 | C1 | C3 | 178.8° | 179.9° |
| C8 | C2 | C1 | C4 | 179.2° | 180.0° |
| C8 | C2 | C3 | C6 | 1.8° | 0.0° |
| C8 | C2 | C3 | S | 179.3° | 179.8° |
| C2 | C8 | H3 | H4 | 120.0° | 120.0° |
| C2 | C8 | H3 | H5 | 120.0° | 119.9° |
| C2 | C8 | H4 | H5 | 120.0° | 120.0° |
| C | C1 | C2 | C4 | 177.3° | 179.9° |
| C | C1 | C2 | C3 | 176.9° | 179.9° |
| C | C1 | C4 | C5 | 1.9° | 0.0° |
| C | C1 | C4 | S | 177.2° | 179.8° |
| C1 | C | H6 | H7 | 120.0° | 119.9° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.1° |
| C1 | C2 | C3 | C6 | 177.0° | 179.9° |
| C1 | C2 | C3 | S | 0.5° | 0.0° |
| C2 | C1 | C4 | C5 | 179.1° | 180.0° |
| C2 | C1 | C4 | S | 0.1° | 0.3° |
| C1 | C2 | C8 | H3 | 90.6° | 89.9° |
| C1 | C2 | C8 | H4 | 149.3° | 150.0° |
| C1 | C2 | C8 | H5 | 29.4° | 30.0° |
| C2 | C1 | C | H6 | 88.5° | 90.0° |
| C2 | C1 | C | H7 | 151.5° | 29.9° |
| C2 | C1 | C | H8 | 31.4° | 150.0° |
| C3 | C2 | C1 | C4 | 0.4° | 0.2° |
| C2 | C3 | C6 | N1 | 1.1° | 0.1° |
| C2 | C3 | C6 | S | 177.4° | 179.8° |
| C2 | C3 | S | C4 | 0.3° | 0.2° |
| C2 | C3 | C6 | N3 | 175.6° | 179.8° |
| C3 | C2 | C8 | H3 | 90.7° | 89.9° |
| C3 | C2 | C8 | H4 | 29.3° | 30.1° |
| C3 | C2 | C8 | H5 | 149.3° | 150.1° |
| C1 | C4 | S | C3 | 0.1° | 0.2° |
| C1 | C4 | C5 | S | 178.9° | 179.7° |
| C1 | C4 | C5 | N | 3.1° | 125.6° |
| C4 | C1 | C | H6 | 88.5° | 90.0° |
| C4 | C1 | C | H7 | 31.5° | 150.1° |
| C4 | C1 | C | H8 | 151.5° | 30.0° |
| C7 | N1 | C6 | C3 | 177.0° | 179.7° |
| N1 | C7 | N2 | H2 | 180.0° | 180.0° |
| C7 | N1 | C6 | N3 | 0.2° | 0.0° |
| N1 | C7 | N2 | N3 | 0.1° | 0.0° |
| N1 | C7 | N2 | H1 | 179.9° | 180.0° |
| N1 | C6 | C3 | N3 | 176.7° | 179.7° |
| N1 | C6 | C3 | S | 178.5° | 179.7° |
| C6 | N1 | C7 | N2 | 0.1° | 0.0° |
| N1 | C6 | N3 | N2 | 0.3° | 0.0° |
| C6 | N1 | C7 | H2 | 179.9° | 180.0° |
| C6 | C3 | S | C4 | 177.4° | 180.0° |
| C3 | C6 | N3 | N2 | 176.8° | 179.7° |
| C3 | S | C4 | C5 | 178.9° | 180.0° |
| S | C3 | C6 | N3 | 1.7° | 0.0° |
| S | C4 | C5 | N | 175.8° | 54.1° |
| C7 | N2 | N3 | C6 | 0.3° | 0.0° |
| C7 | N2 | N3 | H1 | 180.0° | 180.0° |
| C6 | N3 | N2 | H1 | 179.8° | 180.0° |
| N3 | N2 | C7 | H2 | 179.9° | 180.0° |
| H2 | C7 | N2 | H1 | 0.1° | 0.0° |
| H3 | C8 | H4 | H5 | 120.0° | 120.1° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
