53T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C3 | sing | 1.33Å | 1.33Å | Aromatic |
| C8 | C5 | sing | 1.51Å | 1.56Å | |
| C10 | C11 | trip | 1.17Å | 1.20Å | |
| C10 | C6 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | C14 | sing | 1.51Å | 1.52Å | |
| C1 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C1 | N9 | sing | 1.38Å | 1.34Å | |
| C2 | O17 | sing | 1.43Å | 1.47Å | |
| C3 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | N7 | sing | 1.38Å | 1.32Å | |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C26 | C21 | sing | 1.51Å | 1.54Å | |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C23 | C27 | sing | 1.51Å | 1.54Å | |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.42Å | Aromatic |
| C25 | C18 | sing | 1.48Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | O17 | sing | 1.36Å | 1.39Å | |
| C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| 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 | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| 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 | |
| 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) |
| C1 | N2 | C3 | 121.5° | 120.7° |
| N2 | C1 | C6 | 118.1° | 118.9° |
| N2 | C1 | N9 | 119.4° | 120.5° |
| N2 | C3 | N4 | 121.7° | 122.0° |
| N2 | C3 | N7 | 119.7° | 118.9° |
| C8 | C5 | C6 | 126.2° | 120.4° |
| C8 | C5 | N4 | 116.1° | 120.5° |
| C5 | C8 | H8 | 109.5° | 109.5° |
| C5 | C8 | H8A | 109.4° | 109.4° |
| C5 | C8 | H8B | 109.5° | 109.4° |
| C11 | C10 | C6 | 177.2° | 180.0° |
| C10 | C11 | C12 | 173.7° | 180.0° |
| C10 | C6 | C1 | 118.6° | 120.9° |
| C10 | C6 | C5 | 121.9° | 120.9° |
| C11 | C12 | C13 | 117.1° | 109.5° |
| C11 | C12 | C14 | 111.8° | 109.5° |
| C11 | C12 | H12 | 103.3° | 109.5° |
| C13 | C12 | C14 | 113.1° | 109.5° |
| C13 | C12 | H12 | 101.7° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H13A | 109.5° | 109.5° |
| C12 | C13 | H13B | 109.5° | 109.5° |
| C12 | C14 | C19 | 122.7° | 119.9° |
| C12 | C14 | C15 | 116.5° | 119.9° |
| C14 | C12 | H12 | 108.4° | 109.5° |
| C6 | C1 | N9 | 122.4° | 120.6° |
| C1 | C6 | C5 | 119.6° | 118.2° |
| C1 | N9 | HN9 | 109.5° | 120.0° |
| C1 | N9 | HN9A | 109.4° | 120.0° |
| C2 | O17 | C16 | 116.4° | 117.0° |
| O17 | C2 | H2 | 109.5° | 109.5° |
| O17 | C2 | H2A | 109.4° | 109.4° |
| O17 | C2 | H2B | 109.5° | 109.5° |
| N4 | C3 | N7 | 118.5° | 119.1° |
| C3 | N4 | C5 | 121.4° | 121.1° |
| C3 | N7 | HN7 | 109.5° | 120.1° |
| C3 | N7 | HN7A | 109.5° | 120.0° |
| C6 | C5 | N4 | 117.7° | 119.1° |
| C26 | C21 | C20 | 117.5° | 119.9° |
| C26 | C21 | C22 | 121.7° | 119.9° |
| C21 | C26 | H26 | 109.5° | 109.5° |
| C21 | C26 | H26A | 109.5° | 109.5° |
| C21 | C26 | H26B | 109.5° | 109.4° |
| C20 | C21 | C22 | 120.8° | 120.2° |
| C21 | C20 | C25 | 120.8° | 119.9° |
| C21 | C20 | H20 | 119.6° | 120.1° |
| C21 | C22 | C23 | 119.0° | 120.2° |
| C21 | C22 | H22 | 120.5° | 120.0° |
| C20 | C25 | C24 | 118.9° | 119.8° |
| C20 | C25 | C18 | 119.9° | 120.2° |
| C25 | C20 | H20 | 119.6° | 120.0° |
| C22 | C23 | C27 | 120.8° | 119.9° |
| C22 | C23 | C24 | 120.0° | 120.1° |
| C23 | C22 | H22 | 120.5° | 119.9° |
| C27 | C23 | C24 | 119.1° | 120.0° |
| C23 | C27 | H27 | 109.5° | 109.5° |
| C23 | C27 | H27A | 109.5° | 109.4° |
| C23 | C27 | H27B | 109.5° | 109.5° |
| C23 | C24 | C25 | 120.5° | 119.9° |
| C23 | C24 | H24 | 119.8° | 120.0° |
| C24 | C25 | C18 | 121.2° | 120.1° |
| C25 | C24 | H24 | 119.7° | 120.1° |
| C25 | C18 | C19 | 121.7° | 120.1° |
| C25 | C18 | C17 | 120.0° | 120.1° |
| C19 | C18 | C17 | 118.3° | 119.8° |
| C18 | C19 | C14 | 119.9° | 120.0° |
| C18 | C19 | H19 | 120.1° | 120.0° |
| C18 | C17 | C16 | 122.2° | 119.8° |
| C18 | C17 | H17 | 118.9° | 120.1° |
| C19 | C14 | C15 | 120.8° | 120.2° |
| C14 | C19 | H19 | 120.0° | 120.0° |
| C17 | C16 | O17 | 117.8° | 120.0° |
| C17 | C16 | C15 | 119.3° | 120.0° |
| C16 | C17 | H17 | 118.9° | 120.0° |
| O17 | C16 | C15 | 122.9° | 120.0° |
| C16 | C15 | C14 | 119.4° | 120.2° |
| C16 | C15 | H15 | 120.3° | 119.9° |
| C14 | C15 | H15 | 120.3° | 119.9° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H8 | C8 | H8B | 109.4° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.4° | 109.4° |
| H13A | C13 | H13B | 109.5° | 109.4° |
| H2 | C2 | H2A | 109.5° | 109.4° |
| H2 | C2 | H2B | 109.4° | 109.5° |
| H2A | C2 | H2B | 109.5° | 109.5° |
| H26 | C26 | H26A | 109.5° | 109.5° |
| H26 | C26 | H26B | 109.4° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.4° |
| H27 | C27 | H27A | 109.4° | 109.4° |
| H27 | C27 | H27B | 109.4° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
| HN7 | N7 | HN7A | 109.5° | 120.0° |
| HN9 | N9 | HN9A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | C10 | 178.9° | 180.0° |
| N2 | C1 | C6 | N9 | 178.5° | 179.9° |
| C1 | N2 | C3 | N4 | 1.9° | 0.0° |
| C1 | N2 | C3 | N7 | 179.4° | 180.0° |
| N2 | C1 | C6 | C5 | 0.8° | 0.1° |
| N2 | C1 | N9 | HN9 | 33.7° | 0.1° |
| N2 | C1 | N9 | HN9A | 86.4° | 180.0° |
| C3 | N2 | C1 | C6 | 2.0° | 0.0° |
| C3 | N2 | C1 | N9 | 179.5° | 180.0° |
| N2 | C3 | N4 | N7 | 177.6° | 180.0° |
| N2 | C3 | N4 | C5 | 0.4° | 0.0° |
| N2 | C3 | N7 | HN7 | 166.3° | 0.0° |
| N2 | C3 | N7 | HN7A | 46.3° | 180.0° |
| C8 | C5 | C6 | C10 | 0.5° | 0.0° |
| C8 | C5 | C6 | C1 | 179.8° | 180.0° |
| C8 | C5 | N4 | C3 | 179.9° | 180.0° |
| C8 | C5 | C6 | N4 | 179.3° | 180.0° |
| C5 | C8 | H8 | H8A | 120.0° | 120.0° |
| C5 | C8 | H8 | H8B | 120.0° | 120.0° |
| C5 | C8 | H8A | H8B | 120.0° | 119.9° |
| C10 | C11 | C12 | C13 | 95.0° | 137.8° |
| C10 | C11 | C12 | C14 | 132.2° | 102.2° |
| C11 | C10 | C6 | C1 | 24.5° | 143.8° |
| C11 | C10 | C6 | C5 | 155.2° | 36.2° |
| C10 | C11 | C12 | H12 | 15.9° | 17.8° |
| C6 | C10 | C11 | C12 | 61.8° | 138.5° |
| C10 | C6 | C1 | C5 | 179.7° | 180.0° |
| C10 | C6 | C1 | N9 | 0.5° | 0.0° |
| C10 | C6 | C5 | N4 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 132.2° | 120.0° |
| C11 | C12 | C13 | H12 | 111.8° | 120.0° |
| C11 | C12 | C14 | H12 | 113.2° | 120.0° |
| C11 | C12 | C14 | C19 | 65.4° | 120.0° |
| C11 | C12 | C14 | C15 | 114.4° | 60.0° |
| C11 | C12 | C13 | H13 | 78.2° | 60.0° |
| C11 | C12 | C13 | H13A | 161.8° | 180.0° |
| C11 | C12 | C13 | H13B | 41.8° | 60.0° |
| C13 | C12 | C14 | H12 | 112.0° | 120.0° |
| C13 | C12 | C14 | C19 | 69.4° | 120.0° |
| C13 | C12 | C14 | C15 | 110.9° | 60.0° |
| C12 | C13 | H13 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13B | 120.0° | 120.0° |
| C12 | C13 | H13A | H13B | 120.0° | 120.0° |
| C12 | C14 | C19 | C18 | 178.6° | 180.0° |
| C12 | C14 | C19 | C15 | 179.7° | 180.0° |
| C12 | C14 | C15 | C16 | 179.8° | 179.7° |
| C14 | C12 | C13 | H13 | 149.6° | 180.0° |
| C14 | C12 | C13 | H13A | 29.6° | 60.0° |
| C14 | C12 | C13 | H13B | 90.4° | 60.0° |
| C12 | C14 | C19 | H19 | 1.4° | 0.1° |
| C12 | C14 | C15 | H15 | 0.2° | 0.0° |
| C1 | C6 | C5 | N4 | 0.5° | 0.1° |
| C6 | C1 | N9 | HN9 | 144.8° | 180.0° |
| C6 | C1 | N9 | HN9A | 95.2° | 0.0° |
| N9 | C1 | C6 | C5 | 179.3° | 180.0° |
| C1 | N9 | HN9 | HN9A | 120.0° | 180.0° |
| C2 | O17 | C16 | C17 | 164.2° | 0.0° |
| C2 | O17 | C16 | C15 | 16.4° | 180.0° |
| O17 | C2 | H2 | H2A | 120.0° | 119.9° |
| O17 | C2 | H2 | H2B | 120.0° | 120.1° |
| O17 | C2 | H2A | H2B | 120.0° | 120.0° |
| C3 | N4 | C5 | C6 | 0.7° | 0.0° |
| N4 | C3 | N7 | HN7 | 16.1° | 180.0° |
| N4 | C3 | N7 | HN7A | 136.1° | 0.0° |
| N7 | C3 | N4 | C5 | 178.0° | 180.0° |
| C3 | N7 | HN7 | HN7A | 120.0° | 180.0° |
| C6 | C5 | C8 | H8 | 57.2° | 89.9° |
| C6 | C5 | C8 | H8A | 62.8° | 150.0° |
| C6 | C5 | C8 | H8B | 177.2° | 30.1° |
| N4 | C5 | C8 | H8 | 123.5° | 90.0° |
| N4 | C5 | C8 | H8A | 116.5° | 30.1° |
| N4 | C5 | C8 | H8B | 3.5° | 150.0° |
| C26 | C21 | C20 | C22 | 179.6° | 179.7° |
| C26 | C21 | C20 | C25 | 179.4° | 180.0° |
| C26 | C21 | C22 | C23 | 180.0° | 180.0° |
| C21 | C26 | H26 | H26A | 120.0° | 120.0° |
| C21 | C26 | H26 | H26B | 120.0° | 120.0° |
| C21 | C26 | H26A | H26B | 120.0° | 119.9° |
| C26 | C21 | C20 | H20 | 0.6° | 0.0° |
| C26 | C21 | C22 | H22 | 0.1° | 0.0° |
| C21 | C20 | C25 | H20 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.4° | 0.2° |
| C21 | C20 | C25 | C24 | 1.1° | 0.0° |
| C21 | C20 | C25 | C18 | 178.6° | 180.0° |
| C20 | C21 | C26 | H26 | 9.5° | 90.0° |
| C20 | C21 | C26 | H26A | 110.5° | 150.0° |
| C20 | C21 | C26 | H26B | 129.4° | 30.0° |
| C20 | C21 | C22 | H22 | 179.6° | 179.7° |
| C22 | C21 | C20 | C25 | 1.1° | 0.2° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C27 | 179.5° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C21 | C26 | H26 | 171.0° | 90.3° |
| C22 | C21 | C26 | H26A | 69.0° | 29.8° |
| C22 | C21 | C26 | H26B | 51.0° | 149.7° |
| C22 | C21 | C20 | H20 | 179.0° | 179.7° |
| C20 | C25 | C24 | C23 | 0.6° | 0.3° |
| C20 | C25 | C24 | C18 | 179.8° | 180.0° |
| C20 | C25 | C18 | C19 | 34.5° | 180.0° |
| C20 | C25 | C18 | C17 | 146.5° | 0.2° |
| C20 | C25 | C24 | H24 | 179.4° | 180.0° |
| C22 | C23 | C27 | C24 | 179.4° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.3° |
| C22 | C23 | C27 | H27 | 121.7° | 90.0° |
| C22 | C23 | C27 | H27A | 118.3° | 150.1° |
| C22 | C23 | C27 | H27B | 1.7° | 30.1° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| C27 | C23 | C24 | C25 | 179.4° | 179.8° |
| C27 | C23 | C22 | H22 | 0.5° | 0.0° |
| C23 | C27 | H27 | H27A | 120.0° | 119.9° |
| C23 | C27 | H27 | H27B | 120.0° | 120.1° |
| C23 | C27 | H27A | H27B | 120.0° | 120.0° |
| C27 | C23 | C24 | H24 | 0.6° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.7° |
| C23 | C24 | C25 | C18 | 179.2° | 179.7° |
| C24 | C23 | C22 | H22 | 179.8° | 180.0° |
| C24 | C23 | C27 | H27 | 59.0° | 89.9° |
| C24 | C23 | C27 | H27A | 61.0° | 30.0° |
| C24 | C23 | C27 | H27B | 178.9° | 150.0° |
| C24 | C25 | C18 | C19 | 145.3° | 0.0° |
| C24 | C25 | C18 | C17 | 33.7° | 179.8° |
| C24 | C25 | C20 | H20 | 178.9° | 180.0° |
| C25 | C18 | C19 | C17 | 179.0° | 179.8° |
| C25 | C18 | C19 | C14 | 179.6° | 180.0° |
| C25 | C18 | C17 | C16 | 179.0° | 180.0° |
| C18 | C25 | C20 | H20 | 1.3° | 0.0° |
| C18 | C25 | C24 | H24 | 0.8° | 0.0° |
| C25 | C18 | C19 | H19 | 0.4° | 0.0° |
| C25 | C18 | C17 | H17 | 1.0° | 0.0° |
| C18 | C19 | C14 | H19 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.3° |
| C18 | C19 | C14 | C15 | 1.7° | 0.0° |
| C19 | C18 | C17 | H17 | 180.0° | 179.7° |
| C17 | C18 | C19 | C14 | 1.5° | 0.3° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | O17 | 179.3° | 180.0° |
| C18 | C17 | C16 | C15 | 1.3° | 0.0° |
| C17 | C18 | C19 | H19 | 178.6° | 179.8° |
| C19 | C14 | C15 | C16 | 0.4° | 0.2° |
| C19 | C14 | C12 | H12 | 178.6° | 0.0° |
| C19 | C14 | C15 | H15 | 179.6° | 180.0° |
| C17 | C16 | O17 | C15 | 179.4° | 179.9° |
| C17 | C16 | C15 | C14 | 1.1° | 0.2° |
| C17 | C16 | C15 | H15 | 178.9° | 180.0° |
| O17 | C16 | C15 | C14 | 179.5° | 179.7° |
| C16 | O17 | C2 | H2 | 118.6° | 60.0° |
| C16 | O17 | C2 | H2A | 121.4° | 180.0° |
| C16 | O17 | C2 | H2B | 1.4° | 60.0° |
| O17 | C16 | C17 | H17 | 0.7° | 0.0° |
| O17 | C16 | C15 | H15 | 0.5° | 0.0° |
| C16 | C15 | C14 | H15 | 180.0° | 179.8° |
| C15 | C16 | C17 | H17 | 178.7° | 180.0° |
| C15 | C14 | C12 | H12 | 1.1° | 180.0° |
| C15 | C14 | C19 | H19 | 178.3° | 180.0° |
| H8 | C8 | H8A | H8B | 120.0° | 120.1° |
| H12 | C12 | C13 | H13 | 33.6° | 60.0° |
| H12 | C12 | C13 | H13A | 86.4° | 60.0° |
| H12 | C12 | C13 | H13B | 153.5° | 180.0° |
| H13 | C13 | H13A | H13B | 120.0° | 119.9° |
| H2 | C2 | H2A | H2B | 120.0° | 120.0° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
| H27 | C27 | H27A | H27B | 119.9° | 120.0° |
