SX8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.36Å | 1.34Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.41Å | 1.49Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N2 | N1 | sing | 1.40Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.36Å | Aromatic |
| N7 | C5 | doub | 1.31Å | 1.31Å | Aromatic |
| C5 | C3 | sing | 1.48Å | 1.44Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.36Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N6 | N7 | sing | 1.40Å | 1.37Å | Aromatic |
| C9 | N6 | sing | 1.36Å | 1.36Å | Aromatic |
| N6 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.31Å | Aromatic |
| S1 | C9 | sing | 1.76Å | 1.73Å | |
| N4 | C9 | doub | 1.32Å | 1.31Å | Aromatic |
| N4 | N3 | sing | 1.29Å | 1.37Å | Aromatic |
| S1 | C10 | sing | 1.76Å | 1.78Å | |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.41Å | 1.39Å | Aromatic |
| C13 | N5 | sing | 1.34Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | doub | 1.37Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N5 | C14 | doub | 1.31Å | 1.35Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 118.9° | 119.1° |
| C8 | C7 | H7 | 120.6° | 120.4° |
| C7 | C8 | N6 | 117.8° | 119.3° |
| C7 | C8 | N3 | 132.0° | 133.8° |
| C6 | C7 | H7 | 120.5° | 120.4° |
| C7 | C6 | C5 | 117.7° | 120.2° |
| C7 | C6 | H6 | 121.2° | 120.0° |
| C5 | C6 | H6 | 121.2° | 119.9° |
| C6 | C5 | N7 | 126.0° | 120.8° |
| C6 | C5 | C3 | 115.5° | 119.6° |
| N1 | C1 | H1 | 109.5° | 109.4° |
| N1 | C1 | H1A | 109.5° | 109.5° |
| N1 | C1 | H1B | 109.5° | 109.5° |
| C1 | N1 | N2 | 119.8° | 125.9° |
| C1 | N1 | C2 | 127.0° | 125.9° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| N2 | N1 | C2 | 113.2° | 108.3° |
| N1 | N2 | C4 | 104.1° | 108.6° |
| N1 | C2 | C3 | 106.8° | 107.6° |
| N1 | C2 | H2 | 126.6° | 126.1° |
| N7 | C5 | C3 | 118.5° | 119.6° |
| C5 | N7 | N6 | 112.0° | 120.4° |
| C5 | C3 | C4 | 127.7° | 126.2° |
| C5 | C3 | C2 | 128.8° | 126.2° |
| C3 | C4 | N2 | 112.5° | 108.1° |
| C3 | C4 | H4 | 123.8° | 125.9° |
| C4 | C3 | C2 | 103.4° | 107.5° |
| N2 | C4 | H4 | 123.7° | 126.0° |
| C3 | C2 | H2 | 126.6° | 126.3° |
| N7 | N6 | C9 | 128.4° | 134.0° |
| N7 | N6 | C8 | 127.7° | 120.1° |
| C9 | N6 | C8 | 103.9° | 105.9° |
| N6 | C9 | S1 | 122.4° | 126.3° |
| N6 | C9 | N4 | 110.8° | 107.4° |
| N6 | C8 | N3 | 110.3° | 106.9° |
| C8 | N3 | N4 | 107.3° | 109.6° |
| S1 | C9 | N4 | 126.8° | 126.3° |
| C9 | S1 | C10 | 103.6° | 103.0° |
| C9 | N4 | N3 | 107.8° | 110.3° |
| S1 | C10 | C11 | 118.7° | 119.7° |
| S1 | C10 | C18 | 121.1° | 119.7° |
| C11 | C10 | C18 | 120.2° | 120.6° |
| C10 | C11 | C12 | 120.3° | 121.0° |
| C10 | C11 | H11 | 119.9° | 119.5° |
| C10 | C18 | C17 | 119.3° | 119.5° |
| C10 | C18 | H18 | 120.3° | 120.3° |
| C17 | C18 | H18 | 120.4° | 120.3° |
| C18 | C17 | C13 | 120.7° | 119.7° |
| C18 | C17 | C16 | 121.9° | 121.3° |
| C13 | C17 | C16 | 117.4° | 119.0° |
| C17 | C13 | C12 | 118.5° | 119.3° |
| C17 | C13 | N5 | 122.7° | 119.8° |
| C17 | C16 | C15 | 119.6° | 118.1° |
| C17 | C16 | H16 | 120.2° | 120.9° |
| C12 | C13 | N5 | 118.8° | 120.9° |
| C13 | C12 | C11 | 121.2° | 120.0° |
| C13 | C12 | H12 | 119.4° | 120.0° |
| C13 | N5 | C14 | 118.0° | 121.4° |
| C11 | C12 | H12 | 119.4° | 120.0° |
| C12 | C11 | H11 | 119.9° | 119.5° |
| C15 | C16 | H16 | 120.2° | 120.9° |
| C16 | C15 | C14 | 118.9° | 120.0° |
| C16 | C15 | H15 | 120.5° | 120.0° |
| C14 | C15 | H15 | 120.6° | 120.0° |
| C15 | C14 | N5 | 123.3° | 121.7° |
| C15 | C14 | H14 | 118.4° | 119.1° |
| N5 | C14 | H14 | 118.3° | 119.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H7 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 1.3° | 0.3° |
| C8 | C7 | C6 | H6 | 178.7° | 179.7° |
| C7 | C8 | N6 | N7 | 1.1° | 0.6° |
| C7 | C8 | N6 | C9 | 179.5° | 179.6° |
| C7 | C8 | N6 | N3 | 179.6° | 179.4° |
| C7 | C8 | N3 | N4 | 179.7° | 179.4° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | N7 | 1.6° | 0.0° |
| C7 | C6 | C5 | C3 | 178.0° | 180.0° |
| C6 | C7 | C8 | N6 | 1.1° | 0.6° |
| C6 | C7 | C8 | N3 | 178.4° | 179.8° |
| H7 | C7 | C6 | C5 | 178.7° | 180.0° |
| H7 | C7 | C6 | H6 | 1.3° | 0.1° |
| H7 | C7 | C8 | N6 | 178.9° | 179.8° |
| H7 | C7 | C8 | N3 | 1.6° | 0.6° |
| C6 | C5 | N7 | C3 | 176.3° | 180.0° |
| C6 | C5 | C3 | C4 | 175.0° | 0.1° |
| C6 | C5 | C3 | C2 | 10.5° | 180.0° |
| C6 | C5 | N7 | N6 | 1.4° | 0.0° |
| H6 | C6 | C5 | N7 | 178.3° | 180.0° |
| H6 | C6 | C5 | C3 | 2.0° | 0.0° |
| N1 | C1 | H1 | H1A | 120.0° | 120.0° |
| N1 | C1 | H1 | H1B | 120.0° | 120.0° |
| N1 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | N1 | N2 | C2 | 179.4° | 179.8° |
| C1 | N1 | N2 | C4 | 179.5° | 180.0° |
| C1 | N1 | C2 | C3 | 179.5° | 180.0° |
| C1 | N1 | C2 | H2 | 0.5° | 0.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | N1 | N2 | 95.1° | 90.3° |
| H1 | C1 | N1 | C2 | 85.6° | 90.0° |
| H1A | C1 | N1 | N2 | 144.9° | 29.7° |
| H1A | C1 | N1 | C2 | 34.4° | 150.0° |
| H1B | C1 | N1 | N2 | 24.9° | 149.8° |
| H1B | C1 | N1 | C2 | 154.4° | 30.0° |
| N1 | N2 | C4 | C3 | 1.0° | 0.1° |
| N1 | N2 | C4 | H4 | 179.0° | 179.8° |
| N2 | N1 | C2 | C3 | 1.1° | 0.2° |
| N2 | N1 | C2 | H2 | 178.9° | 179.7° |
| N1 | C2 | C3 | C5 | 177.1° | 179.9° |
| N1 | C2 | C3 | C4 | 1.6° | 0.2° |
| C2 | N1 | N2 | C4 | 0.1° | 0.2° |
| N1 | C2 | C3 | H2 | 180.0° | 179.9° |
| N7 | C5 | C3 | C4 | 8.3° | 179.9° |
| N7 | C5 | C3 | C2 | 166.2° | 0.0° |
| C5 | N7 | N6 | C9 | 179.6° | 180.0° |
| C5 | N7 | N6 | C8 | 1.2° | 0.3° |
| C5 | C3 | C4 | C2 | 175.6° | 179.9° |
| C5 | C3 | C4 | N2 | 177.2° | 180.0° |
| C5 | C3 | C4 | H4 | 2.7° | 0.1° |
| C5 | C3 | C2 | H2 | 2.9° | 0.1° |
| C3 | C5 | N7 | N6 | 177.7° | 180.0° |
| C3 | C4 | N2 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | H2 | 178.4° | 179.8° |
| N2 | C4 | C3 | C2 | 1.7° | 0.0° |
| H4 | C4 | C3 | C2 | 178.3° | 179.9° |
| N7 | N6 | C9 | C8 | 179.4° | 179.8° |
| N7 | N6 | C8 | N3 | 178.5° | 180.0° |
| N7 | N6 | C9 | S1 | 0.4° | 0.1° |
| N7 | N6 | C9 | N4 | 178.8° | 180.0° |
| C9 | N6 | C8 | N3 | 0.9° | 0.2° |
| N6 | C9 | S1 | N4 | 178.1° | 179.9° |
| N6 | C9 | N4 | N3 | 0.1° | 0.1° |
| N6 | C9 | S1 | C10 | 68.9° | 174.8° |
| C8 | N6 | C9 | S1 | 179.0° | 179.7° |
| C8 | N6 | C9 | N4 | 0.6° | 0.2° |
| N6 | C8 | N3 | N4 | 0.8° | 0.1° |
| C8 | N3 | N4 | C9 | 0.4° | 0.0° |
| S1 | C9 | N4 | N3 | 178.4° | 179.8° |
| C9 | S1 | C10 | C11 | 68.3° | 85.1° |
| C9 | S1 | C10 | C18 | 113.9° | 95.1° |
| N4 | C9 | S1 | C10 | 112.9° | 5.1° |
| S1 | C10 | C11 | C18 | 177.8° | 179.8° |
| S1 | C10 | C18 | C17 | 178.9° | 180.0° |
| S1 | C10 | C18 | H18 | 1.1° | 0.0° |
| S1 | C10 | C11 | C12 | 179.2° | 179.7° |
| S1 | C10 | C11 | H11 | 0.8° | 0.0° |
| C11 | C10 | C18 | C17 | 1.1° | 0.3° |
| C11 | C10 | C18 | H18 | 178.9° | 179.7° |
| C10 | C11 | C12 | C13 | 1.5° | 0.5° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 178.5° | 179.7° |
| C10 | C18 | C17 | H18 | 180.0° | 180.0° |
| C10 | C18 | C17 | C13 | 0.9° | 0.0° |
| C10 | C18 | C17 | C16 | 179.5° | 180.0° |
| C18 | C10 | C11 | C12 | 1.5° | 0.5° |
| C18 | C10 | C11 | H11 | 178.5° | 179.7° |
| C18 | C17 | C13 | C16 | 179.6° | 180.0° |
| C18 | C17 | C13 | C12 | 0.9° | 0.0° |
| C18 | C17 | C13 | N5 | 179.8° | 179.9° |
| C18 | C17 | C16 | C15 | 179.9° | 180.0° |
| C18 | C17 | C16 | H16 | 0.1° | 0.0° |
| H18 | C18 | C17 | C13 | 179.1° | 180.0° |
| H18 | C18 | C17 | C16 | 0.5° | 0.0° |
| C17 | C13 | C12 | N5 | 179.0° | 179.9° |
| C17 | C13 | C12 | C11 | 1.2° | 0.2° |
| C17 | C13 | C12 | H12 | 178.8° | 179.9° |
| C13 | C17 | C16 | C15 | 0.3° | 0.0° |
| C13 | C17 | C16 | H16 | 179.7° | 180.0° |
| C17 | C13 | N5 | C14 | 0.6° | 0.1° |
| C16 | C17 | C13 | C12 | 179.5° | 180.0° |
| C16 | C17 | C13 | N5 | 0.5° | 0.1° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C17 | C16 | C15 | H15 | 179.8° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.8° |
| C13 | C12 | C11 | H11 | 178.5° | 179.7° |
| C12 | C13 | N5 | C14 | 179.6° | 180.0° |
| N5 | C13 | C12 | C11 | 179.8° | 179.8° |
| N5 | C13 | C12 | H12 | 0.2° | 0.0° |
| C13 | N5 | C14 | C15 | 0.6° | 0.1° |
| C13 | N5 | C14 | H14 | 179.5° | 179.9° |
| H12 | C12 | C11 | H11 | 1.5° | 0.1° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | N5 | 0.4° | 0.0° |
| C16 | C15 | C14 | H14 | 179.7° | 180.0° |
| H16 | C16 | C15 | C14 | 179.8° | 180.0° |
| H16 | C16 | C15 | H15 | 0.2° | 0.0° |
| C15 | C14 | N5 | H14 | 180.0° | 180.0° |
| H15 | C15 | C14 | N5 | 179.6° | 179.9° |
| H15 | C15 | C14 | H14 | 0.3° | 0.1° |
