SS8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C1 | sing | 1.46Å | 1.47Å | |
| C1 | O3 | doub | 1.22Å | 1.24Å | |
| C1 | O2 | sing | 1.35Å | 1.25Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C8 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| N5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | C6 | sing | 1.47Å | 1.46Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.31Å | Aromatic |
| O9 | C7 | sing | 1.35Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.37Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | O9 | sing | 1.34Å | 1.51Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.47Å | 1.51Å | |
| C12 | C13 | doub | 1.34Å | 1.55Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.47Å | 1.59Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | doub | 1.40Å | 1.46Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.47Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.38Å | 1.45Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | O3 | 116.5° | 120.0° |
| C4 | C1 | O2 | 119.7° | 120.0° |
| C1 | C4 | C8 | 124.6° | 125.9° |
| C1 | C4 | N5 | 121.3° | 125.9° |
| O3 | C1 | O2 | 123.9° | 120.0° |
| C1 | O2 | HO2 | 109.5° | 114.0° |
| C8 | C4 | N5 | 114.1° | 108.2° |
| C4 | C8 | C7 | 100.8° | 107.6° |
| C4 | C8 | H8 | 129.6° | 126.2° |
| C4 | N5 | C6 | 101.0° | 108.5° |
| C4 | N5 | HN5 | 129.5° | 125.7° |
| N5 | C6 | C11 | 136.6° | 146.0° |
| N5 | C6 | C7 | 112.9° | 108.3° |
| C6 | N5 | HN5 | 129.5° | 125.8° |
| C11 | C6 | C7 | 110.5° | 105.7° |
| C6 | C11 | C10 | 105.3° | 106.0° |
| C6 | C11 | C12 | 117.2° | 127.0° |
| C6 | C7 | O9 | 112.5° | 108.0° |
| C6 | C7 | C8 | 111.1° | 107.3° |
| O9 | C7 | C8 | 136.4° | 144.8° |
| C7 | O9 | C10 | 103.2° | 111.0° |
| C7 | C8 | H8 | 129.6° | 126.2° |
| O9 | C10 | C11 | 108.5° | 109.4° |
| O9 | C10 | H10 | 125.7° | 125.3° |
| C11 | C10 | H10 | 125.8° | 125.3° |
| C10 | C11 | C12 | 137.5° | 127.0° |
| C11 | C12 | C13 | 117.8° | 120.0° |
| C11 | C12 | H12 | 121.1° | 120.0° |
| C13 | C12 | H12 | 121.1° | 120.0° |
| C12 | C13 | C14 | 123.4° | 120.0° |
| C12 | C13 | H13 | 118.3° | 120.0° |
| C14 | C13 | H13 | 118.3° | 120.0° |
| C13 | C14 | C15 | 120.9° | 120.1° |
| C13 | C14 | C19 | 122.5° | 120.1° |
| C15 | C14 | C19 | 116.7° | 119.7° |
| C14 | C15 | C16 | 120.5° | 119.8° |
| C14 | C15 | H15 | 119.8° | 120.1° |
| C14 | C19 | C18 | 124.4° | 119.8° |
| C14 | C19 | H19 | 117.8° | 120.1° |
| C16 | C15 | H15 | 119.8° | 120.1° |
| C15 | C16 | C17 | 119.6° | 120.1° |
| C15 | C16 | H16 | 120.2° | 119.9° |
| C17 | C16 | H16 | 120.2° | 120.0° |
| C16 | C17 | C18 | 122.8° | 120.4° |
| C16 | C17 | H17 | 118.6° | 119.7° |
| C18 | C17 | H17 | 118.6° | 119.9° |
| C17 | C18 | C19 | 116.1° | 120.2° |
| C17 | C18 | H18 | 122.0° | 119.9° |
| C19 | C18 | H18 | 122.0° | 119.9° |
| C18 | C19 | H19 | 117.8° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | O3 | O2 | 179.6° | 179.7° |
| C4 | C1 | O2 | HO2 | 179.6° | 179.8° |
| C1 | C4 | C8 | N5 | 179.3° | 179.8° |
| C1 | C4 | N5 | C6 | 179.0° | 180.0° |
| C1 | C4 | C8 | C7 | 179.7° | 179.8° |
| C1 | C4 | C8 | H8 | 0.3° | 0.2° |
| C1 | C4 | N5 | HN5 | 1.0° | 0.0° |
| O3 | C1 | O2 | HO2 | 0.0° | 0.0° |
| O3 | C1 | C4 | C8 | 139.2° | 0.3° |
| O3 | C1 | C4 | N5 | 40.0° | 180.0° |
| O2 | C1 | C4 | C8 | 40.4° | 180.0° |
| O2 | C1 | C4 | N5 | 140.4° | 0.2° |
| C8 | C4 | N5 | C6 | 0.3° | 0.3° |
| C4 | C8 | C7 | C6 | 0.9° | 0.4° |
| C4 | C8 | C7 | O9 | 179.9° | 179.9° |
| C4 | C8 | C7 | H8 | 180.0° | 179.6° |
| C8 | C4 | N5 | HN5 | 179.7° | 179.7° |
| C4 | N5 | C6 | HN5 | 180.0° | 180.0° |
| C4 | N5 | C6 | C11 | 178.2° | 179.9° |
| C4 | N5 | C6 | C7 | 0.9° | 0.0° |
| N5 | C4 | C8 | C7 | 0.4° | 0.4° |
| N5 | C4 | C8 | H8 | 179.6° | 180.0° |
| N5 | C6 | C11 | C7 | 177.3° | 179.9° |
| N5 | C6 | C7 | O9 | 179.4° | 179.9° |
| N5 | C6 | C7 | C8 | 1.2° | 0.2° |
| N5 | C6 | C11 | C10 | 178.8° | 179.9° |
| N5 | C6 | C11 | C12 | 2.5° | 0.2° |
| C11 | C6 | C7 | O9 | 1.4° | 0.0° |
| C11 | C6 | C7 | C8 | 179.2° | 179.7° |
| C6 | C11 | C10 | O9 | 1.0° | 0.0° |
| C6 | C11 | C10 | C12 | 178.3° | 179.9° |
| C6 | C11 | C10 | H10 | 179.0° | 179.9° |
| C6 | C11 | C12 | C13 | 76.9° | 146.5° |
| C6 | C11 | C12 | H12 | 103.1° | 33.6° |
| C11 | C6 | N5 | HN5 | 1.9° | 0.1° |
| C6 | C7 | O9 | C8 | 179.2° | 179.5° |
| C6 | C7 | C8 | H8 | 179.0° | 180.0° |
| C6 | C7 | O9 | C10 | 0.7° | 0.0° |
| C7 | C6 | C11 | C10 | 1.5° | 0.0° |
| C7 | C6 | C11 | C12 | 179.8° | 179.9° |
| C7 | C6 | N5 | HN5 | 179.1° | 180.0° |
| O9 | C7 | C8 | H8 | 0.1° | 0.5° |
| C7 | O9 | C10 | C11 | 0.3° | 0.0° |
| C7 | O9 | C10 | H10 | 179.8° | 179.9° |
| C8 | C7 | O9 | C10 | 179.9° | 179.5° |
| O9 | C10 | C11 | H10 | 180.0° | 180.0° |
| O9 | C10 | C11 | C12 | 179.3° | 180.0° |
| C10 | C11 | C12 | C13 | 105.0° | 33.4° |
| C10 | C11 | C12 | H12 | 75.1° | 146.5° |
| H10 | C10 | C11 | C12 | 0.7° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 8.3° | 8.2° |
| C11 | C12 | C13 | H13 | 171.7° | 171.9° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 135.3° | 38.6° |
| C12 | C13 | C14 | C19 | 44.6° | 141.7° |
| H12 | C12 | C13 | C14 | 171.7° | 171.9° |
| H12 | C12 | C13 | H13 | 8.3° | 8.0° |
| C13 | C14 | C15 | C19 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 179.7° | 179.9° |
| C13 | C14 | C15 | H15 | 0.3° | 0.0° |
| C13 | C14 | C19 | C18 | 178.7° | 179.6° |
| C13 | C14 | C19 | H19 | 1.2° | 0.1° |
| H13 | C13 | C14 | C15 | 44.7° | 141.3° |
| H13 | C13 | C14 | C19 | 135.4° | 38.4° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C14 | C15 | C16 | H16 | 179.5° | 180.0° |
| C15 | C14 | C19 | C18 | 1.2° | 0.6° |
| C15 | C14 | C19 | H19 | 178.8° | 179.7° |
| C19 | C14 | C15 | C16 | 0.2° | 0.3° |
| C19 | C14 | C15 | H15 | 179.8° | 179.8° |
| C14 | C19 | C18 | C17 | 1.3° | 0.6° |
| C14 | C19 | C18 | H19 | 180.0° | 179.7° |
| C14 | C19 | C18 | H18 | 178.7° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.1° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| H15 | C15 | C16 | C17 | 179.5° | 179.9° |
| H15 | C15 | C16 | H16 | 0.5° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.5° | 0.4° |
| C16 | C17 | C18 | H18 | 179.5° | 180.0° |
| H16 | C16 | C17 | C18 | 179.6° | 179.9° |
| H16 | C16 | C17 | H17 | 0.4° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.6° |
| C17 | C18 | C19 | H19 | 178.7° | 179.7° |
| H17 | C17 | C18 | C19 | 179.5° | 179.7° |
| H17 | C17 | C18 | H18 | 0.5° | 0.1° |
| H18 | C18 | C19 | H19 | 1.3° | 0.1° |
