52V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C1 | sing | 1.38Å | 1.34Å | |
| N2 | C1 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | O17 | sing | 1.43Å | 1.44Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| N2 | C3 | sing | 1.33Å | 1.33Å | Aromatic |
| N7 | C3 | sing | 1.38Å | 1.32Å | |
| C3 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C10 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C12 | sing | 1.51Å | 1.54Å | |
| C11 | C12 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| 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 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O17 | C16 | sing | 1.36Å | 1.37Å | |
| C16 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C25 | sing | 1.48Å | 1.43Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C26 | sing | 1.51Å | 1.52Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C25 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | C24 | sing | 1.51Å | 1.52Å | |
| C24 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| 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 | |
| C10 | C11 | trip | 1.17Å | 1.23Å | |
| N4 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.53Å | |
| 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) |
| N9 | C1 | N2 | 119.2° | 120.6° |
| N9 | C1 | C6 | 121.6° | 120.5° |
| C1 | N9 | HN9 | 109.5° | 120.0° |
| C1 | N9 | HN9A | 109.5° | 120.0° |
| N2 | C1 | C6 | 119.2° | 118.9° |
| C1 | N2 | C3 | 121.6° | 120.7° |
| C1 | C6 | C10 | 119.8° | 120.9° |
| C1 | C6 | C5 | 118.6° | 118.2° |
| O17 | C2 | H2 | 109.5° | 109.4° |
| O17 | C2 | H2A | 109.4° | 109.5° |
| O17 | C2 | H2B | 109.5° | 109.5° |
| C2 | O17 | C16 | 116.7° | 116.9° |
| H2 | C2 | H2A | 109.4° | 109.5° |
| H2 | C2 | H2B | 109.4° | 109.5° |
| H2A | C2 | H2B | 109.6° | 109.5° |
| N2 | C3 | N7 | 118.6° | 119.0° |
| N2 | C3 | N4 | 120.6° | 122.0° |
| N7 | C3 | N4 | 120.8° | 119.0° |
| C3 | N7 | HN7 | 109.5° | 120.0° |
| C3 | N7 | HN7A | 109.5° | 120.0° |
| C3 | N4 | C5 | 120.7° | 121.1° |
| C10 | C6 | C5 | 121.6° | 120.9° |
| C6 | C10 | C11 | 178.8° | 180.0° |
| C6 | C5 | N4 | 119.3° | 119.1° |
| C6 | C5 | C8 | 120.9° | 120.4° |
| C14 | C12 | C11 | 106.9° | 109.5° |
| C14 | C12 | C13 | 109.9° | 109.5° |
| C14 | C12 | H12 | 111.4° | 109.4° |
| C12 | C14 | C15 | 117.4° | 119.9° |
| C12 | C14 | C19 | 122.9° | 119.9° |
| C11 | C12 | C13 | 110.9° | 109.5° |
| C11 | C12 | H12 | 110.4° | 109.5° |
| C12 | C11 | C10 | 178.7° | 180.0° |
| C13 | C12 | H12 | 107.4° | 109.4° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H13A | 109.4° | 109.5° |
| C12 | C13 | H13B | 109.5° | 109.4° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.4° |
| C15 | C14 | C19 | 119.7° | 120.2° |
| C14 | C15 | C16 | 120.9° | 120.2° |
| C14 | C15 | H15 | 119.5° | 119.9° |
| C14 | C19 | C18 | 120.8° | 120.0° |
| C14 | C19 | H19 | 119.6° | 120.0° |
| C16 | C15 | H15 | 119.5° | 119.9° |
| C15 | C16 | O17 | 116.5° | 120.0° |
| C15 | C16 | C17 | 119.2° | 120.0° |
| O17 | C16 | C17 | 124.3° | 120.0° |
| C16 | C17 | C18 | 121.5° | 119.8° |
| C16 | C17 | H17 | 119.2° | 120.1° |
| C18 | C17 | H17 | 119.2° | 120.1° |
| C17 | C18 | C25 | 120.1° | 120.1° |
| C17 | C18 | C19 | 117.8° | 119.8° |
| C25 | C18 | C19 | 122.0° | 120.1° |
| C18 | C25 | C20 | 122.1° | 120.1° |
| C18 | C25 | C24 | 121.7° | 120.1° |
| C18 | C19 | H19 | 119.6° | 120.0° |
| C20 | C26 | H26 | 109.5° | 109.5° |
| C20 | C26 | H26A | 109.4° | 109.4° |
| C20 | C26 | H26B | 109.5° | 109.5° |
| C26 | C20 | C25 | 122.4° | 120.1° |
| C26 | C20 | C21 | 116.1° | 120.0° |
| H26 | C26 | H26A | 109.4° | 109.5° |
| H26 | C26 | H26B | 109.5° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.5° |
| C25 | C20 | C21 | 121.5° | 119.9° |
| C20 | C25 | C24 | 116.2° | 119.8° |
| C20 | C21 | C22 | 121.3° | 120.1° |
| C20 | C21 | H21 | 119.3° | 120.0° |
| C22 | C21 | H21 | 119.3° | 119.9° |
| C21 | C22 | C23 | 118.3° | 120.3° |
| C21 | C22 | H22 | 120.9° | 119.9° |
| C23 | C22 | H22 | 120.9° | 119.8° |
| C22 | C23 | C24 | 120.8° | 120.1° |
| C22 | C23 | H23 | 119.6° | 120.0° |
| C24 | C23 | H23 | 119.6° | 119.9° |
| C23 | C24 | C27 | 115.7° | 120.1° |
| C23 | C24 | C25 | 121.9° | 119.9° |
| C27 | C24 | C25 | 122.4° | 120.0° |
| C24 | C27 | H27 | 109.5° | 109.5° |
| C24 | C27 | H27A | 109.5° | 109.5° |
| C24 | C27 | H27B | 109.4° | 109.5° |
| H27 | C27 | H27A | 109.5° | 109.4° |
| H27 | C27 | H27B | 109.5° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
| N4 | C5 | C8 | 119.8° | 120.5° |
| C5 | C8 | H8 | 109.5° | 109.5° |
| C5 | C8 | H8A | 109.5° | 109.5° |
| C5 | C8 | H8B | 109.4° | 109.5° |
| H8 | C8 | H8A | 109.5° | 109.4° |
| H8 | C8 | H8B | 109.4° | 109.5° |
| 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) |
| N9 | C1 | N2 | C6 | 179.5° | 179.7° |
| N9 | C1 | N2 | C3 | 179.3° | 179.7° |
| N9 | C1 | C6 | C10 | 0.4° | 0.2° |
| N9 | C1 | C6 | C5 | 179.8° | 179.7° |
| C1 | N9 | HN9 | HN9A | 120.0° | 180.0° |
| C1 | N2 | C3 | N7 | 179.5° | 180.0° |
| C1 | N2 | C3 | N4 | 1.3° | 0.1° |
| N2 | C1 | C6 | C10 | 179.0° | 179.9° |
| N2 | C1 | C6 | C5 | 0.8° | 0.0° |
| N2 | C1 | N9 | HN9 | 43.7° | 179.7° |
| N2 | C1 | N9 | HN9A | 76.3° | 0.2° |
| C6 | C1 | N2 | C3 | 1.2° | 0.1° |
| C1 | C6 | C10 | C5 | 179.8° | 179.9° |
| C1 | C6 | C10 | C11 | 4.1° | 60.6° |
| C1 | C6 | C5 | N4 | 0.4° | 0.0° |
| C1 | C6 | C5 | C8 | 179.8° | 180.0° |
| C6 | C1 | N9 | HN9 | 135.8° | 0.0° |
| C6 | C1 | N9 | HN9A | 104.2° | 180.0° |
| O17 | C2 | H2 | H2A | 120.0° | 120.0° |
| O17 | C2 | H2 | H2B | 120.0° | 120.0° |
| O17 | C2 | H2A | H2B | 120.0° | 120.0° |
| C2 | O17 | C16 | C15 | 158.1° | 180.0° |
| C2 | O17 | C16 | C17 | 22.7° | 0.0° |
| H2 | C2 | H2A | H2B | 120.0° | 120.1° |
| H2 | C2 | O17 | C16 | 55.8° | 180.0° |
| H2A | C2 | O17 | C16 | 64.2° | 60.0° |
| H2B | C2 | O17 | C16 | 175.8° | 60.0° |
| N2 | C3 | N7 | N4 | 179.3° | 179.9° |
| N2 | C3 | N4 | C5 | 0.8° | 0.1° |
| N2 | C3 | N7 | HN7 | 137.5° | 180.0° |
| N2 | C3 | N7 | HN7A | 17.4° | 0.0° |
| N7 | C3 | N4 | C5 | 179.9° | 180.0° |
| C3 | N7 | HN7 | HN7A | 120.0° | 180.0° |
| C3 | N4 | C5 | C6 | 0.4° | 0.0° |
| C3 | N4 | C5 | C8 | 179.8° | 180.0° |
| N4 | C3 | N7 | HN7 | 43.3° | 0.0° |
| N4 | C3 | N7 | HN7A | 163.3° | 180.0° |
| C6 | C10 | C11 | C12 | 140.8° | 117.5° |
| C10 | C6 | C5 | N4 | 179.4° | 179.9° |
| C10 | C6 | C5 | C8 | 0.1° | 0.1° |
| C5 | C6 | C10 | C11 | 176.1° | 119.5° |
| C6 | C5 | N4 | C8 | 179.4° | 180.0° |
| C6 | C5 | C8 | H8 | 96.2° | 90.1° |
| C6 | C5 | C8 | H8A | 143.8° | 150.0° |
| C6 | C5 | C8 | H8B | 23.8° | 30.0° |
| C14 | C12 | C11 | C13 | 119.8° | 120.1° |
| C14 | C12 | C11 | H12 | 121.3° | 120.0° |
| C14 | C12 | C13 | H12 | 121.3° | 120.0° |
| C14 | C12 | C13 | H13 | 85.3° | 59.9° |
| C14 | C12 | C13 | H13A | 154.7° | 180.0° |
| C14 | C12 | C13 | H13B | 34.7° | 60.0° |
| C12 | C14 | C15 | C19 | 180.0° | 179.8° |
| C12 | C14 | C15 | C16 | 179.8° | 179.9° |
| C12 | C14 | C15 | H15 | 0.2° | 0.0° |
| C12 | C14 | C19 | C18 | 180.0° | 179.7° |
| C12 | C14 | C19 | H19 | 0.0° | 0.1° |
| C14 | C12 | C11 | C10 | 28.0° | 1.9° |
| C11 | C12 | C13 | H12 | 120.7° | 120.0° |
| C11 | C12 | C13 | H13 | 156.7° | 180.0° |
| C11 | C12 | C13 | H13A | 36.7° | 59.9° |
| C11 | C12 | C13 | H13B | 83.3° | 60.0° |
| C11 | C12 | C14 | C15 | 131.8° | 59.8° |
| C11 | C12 | C14 | C19 | 48.2° | 120.0° |
| C12 | C13 | H13 | H13A | 120.0° | 120.1° |
| C12 | C13 | H13 | H13B | 120.0° | 120.0° |
| C12 | C13 | H13A | H13B | 120.0° | 119.9° |
| C13 | C12 | C14 | C15 | 107.8° | 60.3° |
| C13 | C12 | C14 | C19 | 72.2° | 119.9° |
| C13 | C12 | C11 | C10 | 91.8° | 121.9° |
| H12 | C12 | C13 | H13 | 36.0° | 60.0° |
| H12 | C12 | C13 | H13A | 84.0° | 60.1° |
| H12 | C12 | C13 | H13B | 156.0° | 180.0° |
| H12 | C12 | C14 | C15 | 11.1° | 179.7° |
| H12 | C12 | C14 | C19 | 168.9° | 0.0° |
| H12 | C12 | C11 | C10 | 149.3° | 118.1° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | O17 | 179.7° | 180.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C15 | C14 | C19 | C18 | 0.1° | 0.5° |
| C15 | C14 | C19 | H19 | 179.9° | 179.7° |
| C19 | C14 | C15 | C16 | 0.2° | 0.3° |
| C19 | C14 | C15 | H15 | 179.9° | 179.8° |
| C14 | C19 | C18 | C17 | 0.0° | 0.5° |
| C14 | C19 | C18 | C25 | 179.4° | 179.8° |
| C14 | C19 | C18 | H19 | 180.0° | 179.8° |
| C15 | C16 | O17 | C17 | 179.2° | 180.0° |
| C15 | C16 | C17 | C18 | 0.6° | 0.1° |
| C15 | C16 | C17 | H17 | 179.4° | 180.0° |
| H15 | C15 | C16 | O17 | 0.3° | 0.0° |
| H15 | C15 | C16 | C17 | 179.5° | 180.0° |
| O17 | C16 | C17 | C18 | 179.8° | 180.0° |
| O17 | C16 | C17 | H17 | 0.2° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C25 | 179.8° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.3° |
| C17 | C18 | C25 | C19 | 179.4° | 179.7° |
| C17 | C18 | C25 | C20 | 57.5° | 115.6° |
| C17 | C18 | C25 | C24 | 120.8° | 65.0° |
| C17 | C18 | C19 | H19 | 180.0° | 179.7° |
| H17 | C17 | C18 | C25 | 0.2° | 0.1° |
| H17 | C17 | C18 | C19 | 179.7° | 179.7° |
| C18 | C25 | C20 | C26 | 1.6° | 0.3° |
| C18 | C25 | C20 | C24 | 178.4° | 179.4° |
| C18 | C25 | C20 | C21 | 179.5° | 180.0° |
| C18 | C25 | C24 | C23 | 179.1° | 180.0° |
| C18 | C25 | C24 | C27 | 1.0° | 0.2° |
| C25 | C18 | C19 | H19 | 0.6° | 0.0° |
| C19 | C18 | C25 | C20 | 123.1° | 64.7° |
| C19 | C18 | C25 | C24 | 58.6° | 114.7° |
| C20 | C26 | H26 | H26A | 120.0° | 119.9° |
| C20 | C26 | H26 | H26B | 120.0° | 120.0° |
| C20 | C26 | H26A | H26B | 120.0° | 120.0° |
| C26 | C20 | C25 | C21 | 178.9° | 179.7° |
| C26 | C20 | C21 | C22 | 179.9° | 180.0° |
| C26 | C20 | C21 | H21 | 0.1° | 0.1° |
| C26 | C20 | C25 | C24 | 179.9° | 179.7° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
| H26 | C26 | C20 | C25 | 69.9° | 90.3° |
| H26 | C26 | C20 | C21 | 111.1° | 90.0° |
| H26A | C26 | C20 | C25 | 50.1° | 29.7° |
| H26A | C26 | C20 | C21 | 128.9° | 150.0° |
| H26B | C26 | C20 | C25 | 170.1° | 149.7° |
| H26B | C26 | C20 | C21 | 8.9° | 30.0° |
| C25 | C20 | C21 | C22 | 0.9° | 0.3° |
| C25 | C20 | C21 | H21 | 179.1° | 179.8° |
| C20 | C25 | C24 | C23 | 0.8° | 0.5° |
| C20 | C25 | C24 | C27 | 179.4° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C20 | C21 | C22 | H22 | 179.8° | 180.0° |
| C21 | C20 | C25 | C24 | 1.1° | 0.6° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.2° | 0.1° |
| C21 | C22 | C23 | H23 | 179.8° | 180.0° |
| H21 | C21 | C22 | C23 | 179.8° | 179.9° |
| H21 | C21 | C22 | H22 | 0.2° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C27 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.2° |
| H22 | C22 | C23 | C24 | 179.8° | 180.0° |
| H22 | C22 | C23 | H23 | 0.2° | 0.1° |
| C23 | C24 | C27 | C25 | 179.9° | 179.8° |
| C23 | C24 | C27 | H27 | 77.0° | 90.0° |
| C23 | C24 | C27 | H27A | 43.0° | 150.0° |
| C23 | C24 | C27 | H27B | 163.0° | 30.0° |
| H23 | C23 | C24 | C27 | 0.0° | 0.1° |
| H23 | C23 | C24 | C25 | 179.9° | 179.7° |
| C24 | C27 | H27 | H27A | 120.0° | 120.0° |
| C24 | C27 | H27 | H27B | 120.0° | 120.0° |
| C24 | C27 | H27A | H27B | 120.0° | 120.1° |
| C25 | C24 | C27 | H27 | 103.1° | 89.8° |
| C25 | C24 | C27 | H27A | 136.9° | 30.2° |
| C25 | C24 | C27 | H27B | 16.9° | 150.2° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
| N4 | C5 | C8 | H8 | 84.5° | 89.9° |
| N4 | C5 | C8 | H8A | 35.5° | 30.0° |
| N4 | C5 | C8 | H8B | 155.6° | 150.0° |
| C5 | C8 | H8 | H8A | 120.0° | 120.0° |
| C5 | C8 | H8 | H8B | 119.9° | 120.1° |
| C5 | C8 | H8A | H8B | 120.0° | 120.0° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
