53S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C10 | sing | 1.43Å | 1.42Å | |
| C6 | C1 | sing | 1.41Å | 1.43Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.57Å | |
| C5 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | O17 | sing | 1.43Å | 1.49Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C26 | sing | 1.51Å | 1.57Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.43Å | Aromatic |
| C25 | C18 | sing | 1.48Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.43Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | O17 | sing | 1.36Å | 1.40Å | |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C10 | trip | 1.17Å | 1.17Å | |
| N4 | C3 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | N7 | sing | 1.38Å | 1.35Å | |
| C3 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | C1 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | N9 | sing | 1.38Å | 1.33Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N7 | HN7A | sing | 0.97Å | 1.00Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| N9 | HN9A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C10 | 120.4° | 120.9° |
| C5 | C6 | C1 | 119.6° | 118.2° |
| C6 | C5 | C8 | 124.3° | 120.4° |
| C6 | C5 | N4 | 116.9° | 119.1° |
| C10 | C6 | C1 | 120.0° | 120.9° |
| C6 | C10 | C11 | 178.2° | 180.0° |
| C6 | C1 | N2 | 118.1° | 118.8° |
| C6 | C1 | N9 | 121.9° | 120.7° |
| C8 | C5 | N4 | 118.7° | 120.5° |
| C5 | C8 | H8 | 109.5° | 109.5° |
| C5 | C8 | H8A | 109.5° | 109.4° |
| C5 | C8 | H8B | 109.5° | 109.5° |
| C5 | N4 | C3 | 123.0° | 121.1° |
| C2 | O17 | C16 | 112.2° | 117.0° |
| O17 | C2 | H2 | 109.5° | 109.4° |
| O17 | C2 | H2A | 109.5° | 109.5° |
| O17 | C2 | H2B | 109.4° | 109.5° |
| C21 | C20 | C25 | 117.4° | 119.8° |
| C20 | C21 | C22 | 122.8° | 120.2° |
| C21 | C20 | H20 | 121.3° | 120.1° |
| C20 | C21 | H21 | 118.6° | 119.9° |
| C20 | C25 | C24 | 119.7° | 119.8° |
| C20 | C25 | C18 | 121.9° | 120.1° |
| C25 | C20 | H20 | 121.3° | 120.1° |
| C21 | C22 | C26 | 119.9° | 119.9° |
| C21 | C22 | C23 | 120.3° | 120.2° |
| C22 | C21 | H21 | 118.6° | 119.9° |
| C26 | C22 | C23 | 119.8° | 119.9° |
| C22 | C26 | H26 | 109.5° | 109.4° |
| C22 | C26 | H26A | 109.5° | 109.5° |
| C22 | C26 | H26B | 109.5° | 109.5° |
| C22 | C23 | C24 | 116.8° | 120.2° |
| C22 | C23 | H23 | 121.6° | 119.9° |
| C23 | C24 | C25 | 122.9° | 119.8° |
| C24 | C23 | H23 | 121.6° | 119.9° |
| C23 | C24 | H24 | 118.5° | 120.1° |
| C24 | C25 | C18 | 118.3° | 120.1° |
| C25 | C24 | H24 | 118.5° | 120.1° |
| C25 | C18 | C19 | 122.4° | 120.1° |
| C25 | C18 | C17 | 116.7° | 120.1° |
| C19 | C18 | C17 | 120.9° | 119.8° |
| C18 | C19 | C14 | 117.0° | 120.0° |
| C18 | C19 | H19 | 121.5° | 120.0° |
| C18 | C17 | C16 | 120.9° | 119.8° |
| C18 | C17 | H17 | 119.5° | 120.1° |
| C19 | C14 | C15 | 121.1° | 120.2° |
| C19 | C14 | C12 | 125.6° | 119.9° |
| C14 | C19 | H19 | 121.5° | 120.0° |
| C17 | C16 | O17 | 122.2° | 120.0° |
| C17 | C16 | C15 | 117.4° | 120.0° |
| C16 | C17 | H17 | 119.6° | 120.1° |
| O17 | C16 | C15 | 120.4° | 120.0° |
| C16 | C15 | C14 | 122.8° | 120.2° |
| C16 | C15 | H15 | 118.6° | 119.9° |
| C15 | C14 | C12 | 113.3° | 119.9° |
| C14 | C15 | H15 | 118.6° | 119.9° |
| C14 | C12 | C13 | 112.6° | 109.5° |
| C14 | C12 | C11 | 112.4° | 109.5° |
| C14 | C12 | H12 | 106.7° | 109.5° |
| C13 | C12 | C11 | 113.8° | 109.4° |
| C13 | C12 | H12 | 105.1° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H13A | 109.5° | 109.5° |
| C12 | C13 | H13B | 109.5° | 109.4° |
| C12 | C11 | C10 | 173.8° | 180.0° |
| C11 | C12 | H12 | 105.4° | 109.4° |
| N4 | C3 | N7 | 119.0° | 119.0° |
| N4 | C3 | N2 | 120.0° | 122.0° |
| N7 | C3 | N2 | 120.9° | 119.0° |
| C3 | N7 | HN7 | 109.5° | 120.1° |
| C3 | N7 | HN7A | 109.5° | 120.0° |
| C3 | N2 | C1 | 122.3° | 120.8° |
| N2 | C1 | N9 | 119.9° | 120.5° |
| C1 | N9 | HN9 | 109.5° | 120.0° |
| C1 | N9 | HN9A | 109.5° | 120.1° |
| H2 | C2 | H2A | 109.5° | 109.4° |
| H2 | C2 | H2B | 109.5° | 109.5° |
| H2A | C2 | H2B | 109.5° | 109.5° |
| H26 | C26 | H26A | 109.5° | 109.4° |
| H26 | C26 | H26B | 109.5° | 109.4° |
| H26A | C26 | H26B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.4° | 109.4° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H8 | C8 | H8A | 109.4° | 109.4° |
| H8 | C8 | H8B | 109.5° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.5° |
| HN7 | N7 | HN7A | 109.5° | 119.9° |
| HN9 | N9 | HN9A | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C10 | C1 | 178.3° | 179.6° |
| C6 | C5 | C8 | N4 | 178.2° | 179.9° |
| C5 | C6 | C10 | C11 | 163.0° | 119.0° |
| C6 | C5 | N4 | C3 | 1.5° | 0.1° |
| C5 | C6 | C1 | N2 | 1.6° | 0.6° |
| C5 | C6 | C1 | N9 | 178.0° | 179.9° |
| C6 | C5 | C8 | H8 | 57.5° | 90.0° |
| C6 | C5 | C8 | H8A | 62.5° | 150.0° |
| C6 | C5 | C8 | H8B | 177.5° | 30.1° |
| C10 | C6 | C5 | C8 | 2.2° | 0.1° |
| C10 | C6 | C5 | N4 | 179.6° | 180.0° |
| C6 | C10 | C11 | C12 | 48.9° | 95.9° |
| C10 | C6 | C1 | N2 | 176.7° | 179.8° |
| C10 | C6 | C1 | N9 | 0.3° | 0.3° |
| C1 | C6 | C5 | C8 | 179.5° | 179.7° |
| C1 | C6 | C5 | N4 | 1.2° | 0.3° |
| C1 | C6 | C10 | C11 | 15.3° | 61.3° |
| C6 | C1 | N2 | C3 | 4.4° | 0.6° |
| C6 | C1 | N2 | N9 | 176.5° | 179.5° |
| C6 | C1 | N9 | HN9 | 144.0° | 0.0° |
| C6 | C1 | N9 | HN9A | 96.0° | 180.0° |
| C8 | C5 | N4 | C3 | 179.8° | 180.0° |
| C5 | C8 | H8 | H8A | 120.0° | 120.0° |
| C5 | C8 | H8 | H8B | 120.0° | 120.1° |
| C5 | C8 | H8A | H8B | 120.0° | 120.0° |
| C5 | N4 | C3 | N7 | 176.8° | 180.0° |
| C5 | N4 | C3 | N2 | 1.2° | 0.1° |
| N4 | C5 | C8 | H8 | 124.3° | 89.9° |
| N4 | C5 | C8 | H8A | 115.7° | 30.0° |
| N4 | C5 | C8 | H8B | 4.3° | 150.0° |
| C2 | O17 | C16 | C17 | 154.5° | 0.0° |
| C2 | O17 | C16 | C15 | 24.6° | 180.0° |
| O17 | C2 | H2 | H2A | 120.0° | 119.9° |
| O17 | C2 | H2 | H2B | 120.0° | 120.0° |
| O17 | C2 | H2A | H2B | 120.0° | 120.1° |
| C21 | C20 | C25 | H20 | 180.0° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C26 | 179.3° | 180.0° |
| C20 | C21 | C22 | C23 | 1.0° | 0.0° |
| C21 | C20 | C25 | C24 | 0.4° | 0.0° |
| C21 | C20 | C25 | C18 | 179.5° | 179.9° |
| C25 | C20 | C21 | C22 | 0.5° | 0.0° |
| C20 | C25 | C24 | C23 | 0.8° | 0.1° |
| C20 | C25 | C24 | C18 | 179.2° | 179.9° |
| C20 | C25 | C18 | C19 | 38.4° | 180.0° |
| C20 | C25 | C18 | C17 | 144.8° | 0.3° |
| C25 | C20 | C21 | H21 | 179.5° | 180.0° |
| C20 | C25 | C24 | H24 | 179.2° | 179.9° |
| C21 | C22 | C26 | C23 | 178.3° | 180.0° |
| C21 | C22 | C23 | C24 | 0.5° | 0.1° |
| C22 | C21 | C20 | H20 | 179.5° | 179.7° |
| C21 | C22 | C26 | H26 | 23.5° | 90.0° |
| C21 | C22 | C26 | H26A | 143.5° | 150.0° |
| C21 | C22 | C26 | H26B | 96.5° | 30.0° |
| C21 | C22 | C23 | H23 | 179.5° | 180.0° |
| C26 | C22 | C23 | C24 | 178.8° | 180.0° |
| C26 | C22 | C21 | H21 | 0.7° | 0.0° |
| C22 | C26 | H26 | H26A | 120.0° | 120.0° |
| C22 | C26 | H26 | H26B | 120.0° | 120.0° |
| C22 | C26 | H26A | H26B | 120.0° | 120.0° |
| C26 | C22 | C23 | H23 | 1.2° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.3° | 0.1° |
| C23 | C22 | C21 | H21 | 179.0° | 180.0° |
| C23 | C22 | C26 | H26 | 158.2° | 90.0° |
| C23 | C22 | C26 | H26A | 38.2° | 29.9° |
| C23 | C22 | C26 | H26B | 81.8° | 150.0° |
| C22 | C23 | C24 | H24 | 179.7° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C18 | 179.9° | 180.0° |
| C24 | C25 | C18 | C19 | 140.8° | 0.1° |
| C24 | C25 | C18 | C17 | 36.1° | 179.7° |
| C24 | C25 | C20 | H20 | 179.7° | 179.7° |
| C25 | C24 | C23 | H23 | 179.7° | 180.0° |
| C25 | C18 | C19 | C17 | 176.7° | 179.7° |
| C25 | C18 | C19 | C14 | 178.3° | 180.0° |
| C25 | C18 | C17 | C16 | 178.7° | 180.0° |
| C18 | C25 | C20 | H20 | 0.5° | 0.3° |
| C18 | C25 | C24 | H24 | 0.1° | 0.1° |
| C25 | C18 | C19 | H19 | 1.7° | 0.0° |
| C25 | C18 | C17 | H17 | 1.3° | 0.0° |
| C18 | C19 | C14 | H19 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 1.8° | 0.3° |
| C18 | C19 | C14 | C15 | 0.8° | 0.0° |
| C18 | C19 | C14 | C12 | 177.8° | 180.0° |
| C19 | C18 | C17 | H17 | 178.2° | 179.7° |
| C17 | C18 | C19 | C14 | 1.6° | 0.3° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | O17 | 179.8° | 180.0° |
| C18 | C17 | C16 | C15 | 1.0° | 0.0° |
| C17 | C18 | C19 | H19 | 178.4° | 179.8° |
| C19 | C14 | C15 | C16 | 0.1° | 0.3° |
| C19 | C14 | C15 | C12 | 178.8° | 180.0° |
| C19 | C14 | C12 | C13 | 62.7° | 120.0° |
| C19 | C14 | C12 | C11 | 67.4° | 120.0° |
| C19 | C14 | C15 | H15 | 180.0° | 179.9° |
| C19 | C14 | C12 | H12 | 177.5° | 0.1° |
| C17 | C16 | O17 | C15 | 179.2° | 179.9° |
| C17 | C16 | C15 | C14 | 0.2° | 0.3° |
| C17 | C16 | C15 | H15 | 179.8° | 180.0° |
| O17 | C16 | C15 | C14 | 179.4° | 179.7° |
| C16 | O17 | C2 | H2 | 113.8° | 59.9° |
| C16 | O17 | C2 | H2A | 126.2° | 60.0° |
| C16 | O17 | C2 | H2B | 6.2° | 180.0° |
| O17 | C16 | C17 | H17 | 0.3° | 0.0° |
| O17 | C16 | C15 | H15 | 0.6° | 0.1° |
| C16 | C15 | C14 | H15 | 180.0° | 179.7° |
| C16 | C15 | C14 | C12 | 178.7° | 179.7° |
| C15 | C16 | C17 | H17 | 179.0° | 180.0° |
| C15 | C14 | C12 | C13 | 116.0° | 60.0° |
| C15 | C14 | C12 | C11 | 113.9° | 60.0° |
| C15 | C14 | C19 | H19 | 179.2° | 180.0° |
| C15 | C14 | C12 | H12 | 1.2° | 180.0° |
| C14 | C12 | C13 | C11 | 129.4° | 120.0° |
| C14 | C12 | C13 | H12 | 115.8° | 120.0° |
| C14 | C12 | C11 | H12 | 115.9° | 120.0° |
| C14 | C12 | C11 | C10 | 138.9° | 34.9° |
| C12 | C14 | C19 | H19 | 2.2° | 0.1° |
| C12 | C14 | C15 | H15 | 1.3° | 0.0° |
| C14 | C12 | C13 | H13 | 154.4° | 60.0° |
| C14 | C12 | C13 | H13A | 34.4° | 180.0° |
| C14 | C12 | C13 | H13B | 85.6° | 60.0° |
| C13 | C12 | C11 | H12 | 114.6° | 120.0° |
| C13 | C12 | C11 | C10 | 91.7° | 154.9° |
| C12 | C13 | H13 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13B | 120.0° | 120.0° |
| C12 | C13 | H13A | H13B | 120.0° | 120.0° |
| C11 | C12 | C13 | H13 | 76.3° | 60.0° |
| C11 | C12 | C13 | H13A | 163.8° | 60.0° |
| C11 | C12 | C13 | H13B | 43.8° | 180.0° |
| C10 | C11 | C12 | H12 | 23.0° | 85.2° |
| N4 | C3 | N7 | N2 | 175.6° | 179.9° |
| N4 | C3 | N2 | C1 | 4.3° | 0.3° |
| N4 | C3 | N7 | HN7 | 16.5° | 0.1° |
| N4 | C3 | N7 | HN7A | 136.5° | 180.0° |
| N7 | C3 | N2 | C1 | 179.8° | 179.8° |
| C3 | N7 | HN7 | HN7A | 120.0° | 179.9° |
| C3 | N2 | C1 | N9 | 179.1° | 179.9° |
| N2 | C3 | N7 | HN7 | 167.9° | 180.0° |
| N2 | C3 | N7 | HN7A | 47.9° | 0.1° |
| N2 | C1 | N9 | HN9 | 32.3° | 179.4° |
| N2 | C1 | N9 | HN9A | 87.7° | 0.5° |
| C1 | N9 | HN9 | HN9A | 120.0° | 180.0° |
| H2 | C2 | H2A | H2B | 120.0° | 120.0° |
| H20 | C20 | C21 | H21 | 0.5° | 0.3° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
| H23 | C23 | C24 | H24 | 0.3° | 0.1° |
| H12 | C12 | C13 | H13 | 38.5° | 179.9° |
| H12 | C12 | C13 | H13A | 81.4° | 60.0° |
| H12 | C12 | C13 | H13B | 158.6° | 60.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
