8SM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C2 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.36Å | Aromatic |
| N3 | C9 | doub | 1.31Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.47Å | |
| C3 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | N4 | sing | 1.40Å | 1.39Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| N4 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| N4 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.35Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| 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) |
| C1 | N1 | C2 | 126.6° | 125.8° |
| C1 | N1 | N3 | 124.6° | 125.8° |
| N1 | C1 | H7 | 109.5° | 109.4° |
| N1 | C1 | H8 | 109.5° | 109.5° |
| N1 | C1 | H9 | 109.4° | 109.5° |
| C2 | N1 | N3 | 108.8° | 108.4° |
| N1 | C2 | C3 | 108.7° | 107.7° |
| N1 | C2 | H10 | 125.7° | 126.1° |
| N1 | N3 | C9 | 108.9° | 108.5° |
| C2 | C3 | C4 | 123.9° | 126.2° |
| C2 | C3 | C9 | 106.1° | 107.5° |
| C3 | C2 | H10 | 125.6° | 126.2° |
| N3 | C9 | C3 | 107.5° | 108.0° |
| N3 | C9 | N4 | 121.6° | 126.0° |
| C4 | C3 | C9 | 130.0° | 126.3° |
| C3 | C4 | N2 | 119.6° | 119.7° |
| C3 | C4 | C5 | 121.3° | 119.8° |
| C3 | C9 | N4 | 130.8° | 126.0° |
| C4 | N2 | C8 | 121.0° | 121.6° |
| N2 | C4 | C5 | 119.0° | 120.5° |
| N2 | C8 | C7 | 121.1° | 120.9° |
| N2 | C8 | H4 | 119.5° | 119.5° |
| C4 | C5 | C6 | 120.6° | 119.1° |
| C4 | C5 | H1 | 119.7° | 120.4° |
| C8 | C7 | C6 | 119.6° | 119.4° |
| C8 | C7 | H3 | 120.2° | 120.3° |
| C7 | C8 | H4 | 119.5° | 119.6° |
| C9 | N4 | C13 | 124.2° | 125.7° |
| C9 | N4 | C10 | 127.9° | 125.7° |
| C5 | C6 | C7 | 118.8° | 118.6° |
| C6 | C5 | H1 | 119.7° | 120.5° |
| C5 | C6 | H2 | 120.6° | 120.7° |
| C7 | C6 | H2 | 120.6° | 120.7° |
| C6 | C7 | H3 | 120.2° | 120.3° |
| C13 | N4 | C10 | 107.9° | 108.6° |
| N4 | C13 | C12 | 108.1° | 108.2° |
| N4 | C13 | H6 | 126.0° | 125.9° |
| N4 | C10 | C11 | 108.5° | 108.2° |
| N4 | C10 | H5 | 125.7° | 125.9° |
| C13 | C12 | C11 | 107.9° | 107.5° |
| C12 | C13 | H6 | 126.0° | 125.9° |
| C13 | C12 | H12 | 126.0° | 126.3° |
| C10 | C11 | C12 | 107.6° | 107.5° |
| C11 | C10 | H5 | 125.7° | 125.9° |
| C10 | C11 | H11 | 126.2° | 126.3° |
| C12 | C11 | H11 | 126.2° | 126.3° |
| C11 | C12 | H12 | 126.1° | 126.3° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | N3 | 179.7° | 179.8° |
| C1 | N1 | C2 | C3 | 179.9° | 179.8° |
| C1 | N1 | N3 | C9 | 179.9° | 179.7° |
| N1 | C1 | H7 | H8 | 120.0° | 119.9° |
| N1 | C1 | H7 | H9 | 120.0° | 120.0° |
| N1 | C1 | H8 | H9 | 119.9° | 120.0° |
| C1 | N1 | C2 | H10 | 0.1° | 0.2° |
| N1 | C2 | C3 | H10 | 180.0° | 180.0° |
| C2 | N1 | N3 | C9 | 0.2° | 0.0° |
| N1 | C2 | C3 | C4 | 178.5° | 179.9° |
| N1 | C2 | C3 | C9 | 0.1° | 0.0° |
| C2 | N1 | C1 | H7 | 179.7° | 90.0° |
| C2 | N1 | C1 | H8 | 59.7° | 150.1° |
| C2 | N1 | C1 | H9 | 60.3° | 30.0° |
| N3 | N1 | C2 | C3 | 0.2° | 0.0° |
| N1 | N3 | C9 | C3 | 0.1° | 0.0° |
| N1 | N3 | C9 | N4 | 178.3° | 180.0° |
| N3 | N1 | C1 | H7 | 0.0° | 90.3° |
| N3 | N1 | C1 | H8 | 120.0° | 29.7° |
| N3 | N1 | C1 | H9 | 120.0° | 149.7° |
| N3 | N1 | C2 | H10 | 179.8° | 180.0° |
| C2 | C3 | C9 | N3 | 0.0° | 0.0° |
| C2 | C3 | C4 | C9 | 177.9° | 179.9° |
| C2 | C3 | C4 | N2 | 20.7° | 173.4° |
| C2 | C3 | C4 | C5 | 157.2° | 6.2° |
| C2 | C3 | C9 | N4 | 178.2° | 180.0° |
| N3 | C9 | C3 | C4 | 178.2° | 180.0° |
| N3 | C9 | C3 | N4 | 178.1° | 180.0° |
| N3 | C9 | N4 | C13 | 32.0° | 134.3° |
| N3 | C9 | N4 | C10 | 145.9° | 45.8° |
| C3 | C4 | N2 | C5 | 177.9° | 179.7° |
| C3 | C4 | N2 | C8 | 179.6° | 179.7° |
| C4 | C3 | C9 | N4 | 3.6° | 0.1° |
| C3 | C4 | C5 | C6 | 179.3° | 180.0° |
| C3 | C4 | C5 | H1 | 0.7° | 0.0° |
| C4 | C3 | C2 | H10 | 1.5° | 0.1° |
| C9 | C3 | C4 | N2 | 161.3° | 6.7° |
| C9 | C3 | C4 | C5 | 20.8° | 173.6° |
| C3 | C9 | N4 | C13 | 150.1° | 45.8° |
| C3 | C9 | N4 | C10 | 32.0° | 134.2° |
| C9 | C3 | C2 | H10 | 179.9° | 180.0° |
| C4 | N2 | C8 | C7 | 1.1° | 0.5° |
| N2 | C4 | C5 | C6 | 1.4° | 0.3° |
| N2 | C4 | C5 | H1 | 178.6° | 179.7° |
| C4 | N2 | C8 | H4 | 178.9° | 179.7° |
| C8 | N2 | C4 | C5 | 1.7° | 0.6° |
| N2 | C8 | C7 | H4 | 180.0° | 179.7° |
| N2 | C8 | C7 | C6 | 0.2° | 0.3° |
| N2 | C8 | C7 | H3 | 179.8° | 179.8° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.0° |
| C4 | C5 | C6 | H2 | 179.5° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | H2 | 179.9° | 180.0° |
| C9 | N4 | C13 | C10 | 178.2° | 180.0° |
| C9 | N4 | C13 | C12 | 179.7° | 179.7° |
| C9 | N4 | C10 | C11 | 179.1° | 180.0° |
| C9 | N4 | C10 | H5 | 0.9° | 0.3° |
| C9 | N4 | C13 | H6 | 0.3° | 0.1° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H3 | 179.9° | 180.0° |
| C7 | C6 | C5 | H1 | 179.6° | 180.0° |
| C6 | C7 | C8 | H4 | 179.8° | 180.0° |
| N4 | C13 | C12 | H6 | 180.0° | 179.6° |
| C13 | N4 | C10 | C11 | 0.9° | 0.0° |
| N4 | C13 | C12 | C11 | 1.4° | 0.4° |
| C13 | N4 | C10 | H5 | 179.0° | 179.8° |
| N4 | C13 | C12 | H12 | 178.6° | 180.0° |
| C10 | N4 | C13 | C12 | 1.4° | 0.2° |
| N4 | C10 | C11 | H5 | 180.0° | 179.7° |
| N4 | C10 | C11 | C12 | 0.1° | 0.3° |
| C10 | N4 | C13 | H6 | 178.5° | 179.8° |
| N4 | C10 | C11 | H11 | 179.9° | 179.7° |
| C13 | C12 | C11 | C10 | 0.8° | 0.4° |
| C13 | C12 | C11 | H12 | 180.0° | 179.6° |
| C13 | C12 | C11 | H11 | 179.2° | 179.6° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 179.2° | 180.0° |
| C12 | C11 | C10 | H5 | 179.9° | 180.0° |
| C11 | C12 | C13 | H6 | 178.6° | 180.0° |
| H1 | C5 | C6 | H2 | 0.5° | 0.0° |
| H2 | C6 | C7 | H3 | 0.1° | 0.0° |
| H3 | C7 | C8 | H4 | 0.2° | 0.0° |
| H5 | C10 | C11 | H11 | 0.1° | 0.0° |
| H6 | C13 | C12 | H12 | 1.4° | 0.4° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H11 | C11 | C12 | H12 | 0.8° | 0.0° |
