53V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| C1 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C1 | N9 | sing | 1.38Å | 1.35Å | |
| C2 | O17 | sing | 1.43Å | 1.51Å | |
| C3 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | N7 | sing | 1.38Å | 1.33Å | |
| C3 | N2 | doub | 1.33Å | 1.33Å | Aromatic |
| C6 | C10 | sing | 1.43Å | 1.41Å | |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C14 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | O17 | sing | 1.36Å | 1.41Å | |
| C17 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | C25 | sing | 1.48Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C26 | C20 | sing | 1.51Å | 1.53Å | |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.53Å | |
| C24 | C25 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | C10 | trip | 1.17Å | 1.20Å | |
| C5 | C8 | sing | 1.51Å | 1.57Å | |
| C5 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | 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 | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | 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 | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | 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 | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| 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) |
| C6 | C1 | N2 | 117.9° | 118.9° |
| C6 | C1 | N9 | 121.3° | 120.6° |
| C1 | C6 | C10 | 121.1° | 120.9° |
| C1 | C6 | C5 | 120.1° | 118.2° |
| N2 | C1 | N9 | 120.8° | 120.6° |
| C1 | N2 | C3 | 120.8° | 120.8° |
| C1 | N9 | HN9 | 109.5° | 120.0° |
| C1 | N9 | HN9A | 109.4° | 120.0° |
| C2 | O17 | C16 | 116.0° | 117.0° |
| O17 | C2 | H2 | 109.5° | 109.4° |
| O17 | C2 | H2A | 109.5° | 109.5° |
| O17 | C2 | H2B | 109.4° | 109.5° |
| N4 | C3 | N7 | 117.6° | 119.1° |
| N4 | C3 | N2 | 121.9° | 121.9° |
| C3 | N4 | C5 | 122.1° | 121.1° |
| N7 | C3 | N2 | 120.5° | 119.0° |
| C3 | N7 | HN7 | 109.5° | 120.0° |
| C3 | N7 | HN7A | 109.4° | 120.0° |
| C10 | C6 | C5 | 118.8° | 120.9° |
| C6 | C10 | C11 | 179.6° | 180.0° |
| C6 | C5 | C8 | 123.9° | 120.5° |
| C6 | C5 | N4 | 117.1° | 119.1° |
| C13 | C12 | C14 | 115.2° | 109.5° |
| C13 | C12 | C11 | 115.9° | 109.5° |
| C13 | C12 | H12 | 102.3° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H13A | 109.4° | 109.5° |
| C12 | C13 | H13B | 109.5° | 109.5° |
| C14 | C12 | C11 | 115.3° | 109.4° |
| C12 | C14 | C15 | 107.5° | 119.9° |
| C12 | C14 | C19 | 129.5° | 119.9° |
| C14 | C12 | H12 | 103.1° | 109.5° |
| C12 | C11 | C10 | 173.6° | 180.0° |
| C11 | C12 | H12 | 102.0° | 109.5° |
| C15 | C14 | C19 | 123.0° | 120.2° |
| C14 | C15 | C16 | 121.5° | 120.1° |
| C14 | C15 | H15 | 119.3° | 120.0° |
| C14 | C19 | C18 | 116.7° | 119.9° |
| C14 | C19 | H19 | 121.6° | 120.0° |
| C15 | C16 | C17 | 116.5° | 120.0° |
| C15 | C16 | O17 | 119.4° | 120.0° |
| C16 | C15 | H15 | 119.3° | 119.9° |
| C17 | C16 | O17 | 124.0° | 120.0° |
| C16 | C17 | C18 | 123.1° | 119.8° |
| C16 | C17 | H17 | 118.4° | 120.1° |
| C17 | C18 | C25 | 115.1° | 120.1° |
| C17 | C18 | C19 | 119.2° | 119.8° |
| C18 | C17 | H17 | 118.4° | 120.1° |
| C25 | C18 | C19 | 125.7° | 120.1° |
| C18 | C25 | C20 | 118.0° | 120.2° |
| C18 | C25 | C24 | 125.3° | 120.1° |
| C18 | C19 | H19 | 121.6° | 120.0° |
| C26 | C20 | C21 | 116.7° | 120.1° |
| C26 | C20 | C25 | 121.3° | 120.0° |
| C20 | C26 | H26 | 109.5° | 109.5° |
| C20 | C26 | H26A | 109.5° | 109.5° |
| C20 | C26 | H26B | 109.4° | 109.5° |
| C21 | C20 | C25 | 121.9° | 119.9° |
| C20 | C21 | C22 | 121.3° | 120.2° |
| C20 | C21 | H21 | 119.3° | 119.9° |
| C20 | C25 | C24 | 116.7° | 119.7° |
| C21 | C22 | C23 | 117.4° | 120.2° |
| C22 | C21 | H21 | 119.3° | 119.9° |
| C21 | C22 | H22 | 121.3° | 119.9° |
| C22 | C23 | C24 | 122.3° | 120.2° |
| C23 | C22 | H22 | 121.3° | 119.9° |
| C22 | C23 | H23 | 118.9° | 119.9° |
| C23 | C24 | C27 | 115.4° | 120.1° |
| C23 | C24 | C25 | 120.4° | 119.9° |
| C24 | C23 | H23 | 118.8° | 120.0° |
| C27 | C24 | C25 | 124.2° | 120.0° |
| C24 | C27 | H27 | 109.5° | 109.4° |
| C24 | C27 | H27A | 109.5° | 109.5° |
| C24 | C27 | H27B | 109.5° | 109.5° |
| C8 | C5 | N4 | 119.0° | 120.4° |
| C5 | C8 | H8 | 109.5° | 109.5° |
| C5 | C8 | H8A | 109.5° | 109.5° |
| C5 | C8 | H8B | 109.5° | 109.5° |
| H2 | C2 | H2A | 109.5° | 109.5° |
| H2 | C2 | H2B | 109.5° | 109.5° |
| H2A | C2 | H2B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.4° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H26 | C26 | H26A | 109.5° | 109.5° |
| H26 | C26 | H26B | 109.4° | 109.4° |
| H26A | C26 | H26B | 109.5° | 109.5° |
| H27 | C27 | H27A | 109.4° | 109.5° |
| H27 | C27 | H27B | 109.4° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
| H8 | C8 | H8A | 109.4° | 109.5° |
| H8 | C8 | H8B | 109.4° | 109.4° |
| H8A | C8 | H8B | 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) |
| C6 | C1 | N2 | N9 | 179.8° | 179.8° |
| C6 | C1 | N2 | C3 | 1.9° | 0.0° |
| C1 | C6 | C10 | C5 | 178.1° | 179.9° |
| C1 | C6 | C10 | C11 | 22.4° | 13.2° |
| C1 | C6 | C5 | C8 | 179.0° | 179.9° |
| C1 | C6 | C5 | N4 | 1.0° | 0.0° |
| C6 | C1 | N9 | HN9 | 34.3° | 0.1° |
| C6 | C1 | N9 | HN9A | 85.7° | 180.0° |
| C1 | N2 | C3 | N4 | 2.3° | 0.0° |
| C1 | N2 | C3 | N7 | 179.2° | 180.0° |
| N2 | C1 | C6 | C10 | 177.8° | 180.0° |
| N2 | C1 | C6 | C5 | 0.3° | 0.0° |
| N2 | C1 | N9 | HN9 | 145.8° | 179.7° |
| N2 | C1 | N9 | HN9A | 94.2° | 0.2° |
| N9 | C1 | N2 | C3 | 178.3° | 179.8° |
| N9 | C1 | C6 | C10 | 2.0° | 0.2° |
| N9 | C1 | C6 | C5 | 179.9° | 179.8° |
| C1 | N9 | HN9 | HN9A | 120.0° | 179.9° |
| C2 | O17 | C16 | C15 | 30.7° | 180.0° |
| C2 | O17 | C16 | C17 | 149.4° | 0.1° |
| O17 | C2 | H2 | H2A | 120.0° | 120.0° |
| O17 | C2 | H2 | H2B | 120.0° | 120.0° |
| O17 | C2 | H2A | H2B | 120.0° | 120.0° |
| N4 | C3 | N7 | N2 | 178.6° | 180.0° |
| C3 | N4 | C5 | C6 | 0.7° | 0.0° |
| C3 | N4 | C5 | C8 | 179.3° | 180.0° |
| N4 | C3 | N7 | HN7 | 165.5° | 0.0° |
| N4 | C3 | N7 | HN7A | 45.4° | 180.0° |
| N7 | C3 | N4 | C5 | 179.5° | 180.0° |
| C3 | N7 | HN7 | HN7A | 120.0° | 180.0° |
| N2 | C3 | N4 | C5 | 0.9° | 0.0° |
| N2 | C3 | N7 | HN7 | 13.1° | 180.0° |
| N2 | C3 | N7 | HN7A | 133.2° | 0.0° |
| C6 | C10 | C11 | C12 | 4.3° | 23.7° |
| C10 | C6 | C5 | C8 | 0.9° | 0.0° |
| C10 | C6 | C5 | N4 | 179.1° | 180.0° |
| C5 | C6 | C10 | C11 | 159.5° | 166.9° |
| C6 | C5 | C8 | N4 | 180.0° | 180.0° |
| C6 | C5 | C8 | H8 | 124.6° | 90.0° |
| C6 | C5 | C8 | H8A | 115.4° | 150.0° |
| C6 | C5 | C8 | H8B | 4.6° | 30.0° |
| C13 | C12 | C14 | C11 | 139.1° | 120.0° |
| C13 | C12 | C14 | H12 | 110.6° | 120.0° |
| C13 | C12 | C11 | H12 | 110.3° | 120.0° |
| C13 | C12 | C14 | C15 | 101.0° | 60.0° |
| C13 | C12 | C14 | C19 | 78.8° | 119.7° |
| C13 | C12 | C11 | C10 | 68.9° | 23.1° |
| C12 | C13 | H13 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13B | 120.0° | 120.0° |
| C12 | C13 | H13A | H13B | 120.0° | 120.0° |
| C14 | C12 | C11 | H12 | 110.9° | 120.0° |
| C12 | C14 | C15 | C19 | 179.8° | 179.7° |
| C12 | C14 | C15 | C16 | 179.2° | 179.9° |
| C12 | C14 | C19 | C18 | 179.2° | 179.7° |
| C14 | C12 | C11 | C10 | 152.3° | 143.2° |
| C14 | C12 | C13 | H13 | 26.9° | 180.0° |
| C14 | C12 | C13 | H13A | 146.9° | 60.0° |
| C14 | C12 | C13 | H13B | 93.1° | 60.0° |
| C12 | C14 | C15 | H15 | 0.8° | 0.1° |
| C12 | C14 | C19 | H19 | 0.8° | 0.1° |
| C11 | C12 | C14 | C15 | 119.9° | 60.0° |
| C11 | C12 | C14 | C19 | 60.4° | 120.3° |
| C11 | C12 | C13 | H13 | 112.0° | 60.0° |
| C11 | C12 | C13 | H13A | 8.0° | 180.0° |
| C11 | C12 | C13 | H13B | 128.0° | 60.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C14 | C15 | C16 | O17 | 179.9° | 180.0° |
| C15 | C14 | C19 | C18 | 0.5° | 0.6° |
| C15 | C14 | C12 | H12 | 9.6° | 180.0° |
| C15 | C14 | C19 | H19 | 179.5° | 179.8° |
| C19 | C14 | C15 | C16 | 0.6° | 0.3° |
| C14 | C19 | C18 | C17 | 0.1° | 0.6° |
| C14 | C19 | C18 | C25 | 179.7° | 179.7° |
| C14 | C19 | C18 | H19 | 180.0° | 179.6° |
| C19 | C14 | C12 | H12 | 170.7° | 0.3° |
| C19 | C14 | C15 | H15 | 179.4° | 179.7° |
| C15 | C16 | C17 | O17 | 179.9° | 179.9° |
| C15 | C16 | C17 | C18 | 0.7° | 0.1° |
| C15 | C16 | C17 | H17 | 179.2° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C25 | 179.6° | 179.9° |
| C16 | C17 | C18 | C19 | 0.8° | 0.3° |
| C17 | C16 | C15 | H15 | 180.0° | 179.9° |
| O17 | C16 | C17 | C18 | 179.4° | 180.0° |
| C16 | O17 | C2 | H2 | 74.1° | 180.0° |
| C16 | O17 | C2 | H2A | 45.9° | 60.0° |
| C16 | O17 | C2 | H2B | 166.0° | 60.0° |
| O17 | C16 | C15 | H15 | 0.1° | 0.0° |
| O17 | C16 | C17 | H17 | 0.6° | 0.0° |
| C17 | C18 | C25 | C19 | 179.6° | 179.7° |
| C17 | C18 | C25 | C20 | 38.1° | 65.0° |
| C17 | C18 | C25 | C24 | 138.7° | 114.8° |
| C17 | C18 | C19 | H19 | 179.8° | 179.8° |
| C18 | C25 | C20 | C26 | 0.3° | 0.0° |
| C18 | C25 | C20 | C21 | 177.9° | 179.7° |
| C18 | C25 | C20 | C24 | 177.1° | 179.7° |
| C18 | C25 | C24 | C23 | 178.1° | 179.7° |
| C18 | C25 | C24 | C27 | 3.9° | 0.0° |
| C25 | C18 | C17 | H17 | 0.4° | 0.0° |
| C25 | C18 | C19 | H19 | 0.3° | 0.1° |
| C19 | C18 | C25 | C20 | 142.3° | 114.7° |
| C19 | C18 | C25 | C24 | 40.8° | 65.6° |
| C19 | C18 | C17 | H17 | 179.2° | 179.7° |
| C26 | C20 | C21 | C25 | 178.3° | 179.7° |
| C26 | C20 | C21 | C22 | 178.1° | 180.0° |
| C26 | C20 | C25 | C24 | 177.4° | 179.7° |
| C20 | C26 | H26 | H26A | 120.0° | 120.0° |
| C20 | C26 | H26 | H26B | 120.0° | 120.0° |
| C20 | C26 | H26A | H26B | 120.0° | 120.0° |
| C26 | C20 | C21 | H21 | 1.8° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C21 | C20 | C25 | C24 | 0.8° | 0.6° |
| C21 | C20 | C26 | H26 | 177.8° | 90.0° |
| C21 | C20 | C26 | H26A | 62.2° | 150.0° |
| C21 | C20 | C26 | H26B | 57.8° | 30.0° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C25 | C20 | C21 | C22 | 0.2° | 0.3° |
| C20 | C25 | C24 | C23 | 1.2° | 0.5° |
| C20 | C25 | C24 | C27 | 179.2° | 179.7° |
| C25 | C20 | C26 | H26 | 0.5° | 90.3° |
| C25 | C20 | C26 | H26A | 119.5° | 29.7° |
| C25 | C20 | C26 | H26B | 120.5° | 149.7° |
| C25 | C20 | C21 | H21 | 179.9° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C21 | C22 | C23 | H23 | 179.6° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C27 | 179.2° | 180.0° |
| C22 | C23 | C24 | C25 | 1.1° | 0.2° |
| C23 | C22 | C21 | H21 | 179.9° | 180.0° |
| C23 | C24 | C27 | C25 | 178.1° | 179.8° |
| C24 | C23 | C22 | H22 | 179.6° | 180.0° |
| C23 | C24 | C27 | H27 | 119.2° | 90.0° |
| C23 | C24 | C27 | H27A | 0.8° | 150.1° |
| C23 | C24 | C27 | H27B | 120.8° | 30.0° |
| C27 | C24 | C23 | H23 | 0.8° | 0.0° |
| C24 | C27 | H27 | H27A | 120.0° | 120.0° |
| C24 | C27 | H27 | H27B | 120.0° | 120.0° |
| C24 | C27 | H27A | H27B | 120.0° | 120.0° |
| C25 | C24 | C23 | H23 | 179.0° | 179.8° |
| C25 | C24 | C27 | H27 | 62.7° | 89.8° |
| C25 | C24 | C27 | H27A | 177.3° | 30.2° |
| C25 | C24 | C27 | H27B | 57.3° | 150.2° |
| C10 | C11 | C12 | H12 | 41.4° | 96.9° |
| C5 | C8 | H8 | H8A | 120.0° | 120.1° |
| C5 | C8 | H8 | H8B | 120.0° | 120.0° |
| C5 | C8 | H8A | H8B | 120.0° | 120.0° |
| N4 | C5 | C8 | H8 | 55.4° | 90.0° |
| N4 | C5 | C8 | H8A | 64.6° | 30.0° |
| N4 | C5 | C8 | H8B | 175.4° | 150.0° |
| H2 | C2 | H2A | H2B | 120.0° | 120.1° |
| H12 | C12 | C13 | H13 | 137.9° | 60.0° |
| H12 | C12 | C13 | H13A | 102.1° | 60.0° |
| H12 | C12 | C13 | H13B | 17.9° | 180.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| H26 | C26 | H26A | H26B | 120.0° | 119.9° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
| H22 | C22 | C23 | H23 | 0.4° | 0.0° |
| H27 | C27 | H27A | H27B | 119.9° | 120.0° |
| H8 | C8 | H8A | H8B | 119.9° | 119.9° |
