RUF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.46Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C26 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C3 | sing | 1.39Å | 1.39Å | |
| C3 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.33Å | Aromatic |
| N12 | C5 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | N6 | sing | 1.38Å | 1.39Å | |
| N6 | C11 | sing | 1.47Å | 1.48Å | |
| N6 | C7 | sing | 1.47Å | 1.48Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | N9 | sing | 1.47Å | 1.47Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C10 | N9 | sing | 1.47Å | 1.48Å | |
| N9 | HN9 | sing | 1.01Å | 1.00Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C21 | N12 | sing | 1.39Å | 1.39Å | Aromatic |
| N12 | C13 | sing | 1.46Å | 1.47Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | CL20 | sing | 1.74Å | 1.73Å | |
| C22 | C21 | sing | 1.41Å | 1.42Å | |
| N24 | C22 | sing | 1.35Å | 1.36Å | |
| C22 | O23 | doub | 1.22Å | 1.22Å | |
| C25 | N24 | sing | 1.46Å | 1.47Å | |
| C26 | N24 | sing | 1.34Å | 1.36Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| O27 | C26 | doub | 1.22Å | 1.22Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | H1 | 109.5° | 109.5° |
| N2 | C1 | H1A | 109.4° | 109.5° |
| N2 | C1 | H1B | 109.4° | 109.5° |
| C1 | N2 | C26 | 121.4° | 120.0° |
| C1 | N2 | C3 | 118.9° | 120.0° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C26 | N2 | C3 | 119.7° | 120.0° |
| N2 | C26 | N24 | 122.2° | 121.7° |
| N2 | C26 | O27 | 119.3° | 119.2° |
| N2 | C3 | C21 | 118.6° | 118.8° |
| N2 | C3 | N4 | 133.8° | 133.6° |
| C21 | C3 | N4 | 107.6° | 107.6° |
| C3 | C21 | N12 | 106.3° | 106.3° |
| C3 | C21 | C22 | 119.8° | 119.2° |
| C3 | N4 | C5 | 110.7° | 109.9° |
| N4 | C5 | N12 | 108.2° | 109.5° |
| N4 | C5 | N6 | 124.7° | 125.3° |
| N12 | C5 | N6 | 127.1° | 125.3° |
| C5 | N12 | C21 | 107.2° | 106.7° |
| C5 | N12 | C13 | 128.7° | 126.7° |
| C5 | N6 | C11 | 116.0° | 111.0° |
| C5 | N6 | C7 | 114.4° | 111.0° |
| C11 | N6 | C7 | 114.2° | 110.9° |
| N6 | C11 | C10 | 111.3° | 109.4° |
| N6 | C11 | H11 | 108.9° | 109.5° |
| N6 | C11 | H11A | 108.5° | 109.5° |
| N6 | C7 | C8 | 112.1° | 109.3° |
| N6 | C7 | H7 | 108.6° | 109.5° |
| N6 | C7 | H7A | 108.0° | 109.5° |
| C8 | C7 | H7 | 108.6° | 109.5° |
| C8 | C7 | H7A | 108.0° | 109.5° |
| C7 | C8 | N9 | 108.6° | 109.4° |
| C7 | C8 | H8 | 109.8° | 109.4° |
| C7 | C8 | H8A | 110.0° | 109.5° |
| H7 | C7 | H7A | 111.5° | 109.5° |
| N9 | C8 | H8 | 109.7° | 109.5° |
| N9 | C8 | H8A | 109.9° | 109.5° |
| C8 | N9 | C10 | 111.2° | 110.9° |
| C8 | N9 | HN9 | 108.9° | 111.0° |
| H8 | C8 | H8A | 108.8° | 109.6° |
| C10 | N9 | HN9 | 108.9° | 111.0° |
| N9 | C10 | C11 | 108.5° | 109.4° |
| N9 | C10 | H10 | 109.8° | 109.6° |
| N9 | C10 | H10A | 110.0° | 109.5° |
| C11 | C10 | H10 | 109.8° | 109.4° |
| C11 | C10 | H10A | 110.0° | 109.5° |
| C10 | C11 | H11 | 108.9° | 109.5° |
| C10 | C11 | H11A | 108.5° | 109.5° |
| H10 | C10 | H10A | 108.8° | 109.5° |
| H11 | C11 | H11A | 110.9° | 109.5° |
| C21 | N12 | C13 | 124.1° | 126.6° |
| N12 | C21 | C22 | 133.9° | 134.4° |
| N12 | C13 | C14 | 108.1° | 109.5° |
| N12 | C13 | H13 | 109.9° | 109.4° |
| N12 | C13 | H13A | 110.2° | 109.5° |
| C14 | C13 | H13 | 109.9° | 109.4° |
| C14 | C13 | H13A | 110.2° | 109.5° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C13 | C14 | C19 | 120.7° | 120.0° |
| H13 | C13 | H13A | 108.4° | 109.4° |
| C15 | C14 | C19 | 119.0° | 120.0° |
| C14 | C15 | C16 | 121.7° | 120.0° |
| C14 | C15 | H15 | 119.2° | 120.0° |
| C14 | C19 | C18 | 119.9° | 120.0° |
| C14 | C19 | CL20 | 121.2° | 120.0° |
| C16 | C15 | H15 | 119.2° | 120.0° |
| C15 | C16 | C17 | 118.5° | 120.0° |
| C15 | C16 | H16 | 120.8° | 120.0° |
| C17 | C16 | H16 | 120.8° | 120.0° |
| C16 | C17 | C18 | 120.7° | 120.1° |
| C16 | C17 | H17 | 119.6° | 120.0° |
| C18 | C17 | H17 | 119.6° | 119.9° |
| C17 | C18 | C19 | 120.2° | 119.9° |
| C17 | C18 | H18 | 119.9° | 120.0° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C18 | C19 | CL20 | 118.9° | 120.0° |
| C21 | C22 | N24 | 119.5° | 119.3° |
| C21 | C22 | O23 | 120.2° | 120.3° |
| N24 | C22 | O23 | 120.3° | 120.3° |
| C22 | N24 | C25 | 119.3° | 119.5° |
| C22 | N24 | C26 | 120.2° | 120.9° |
| C25 | N24 | C26 | 120.5° | 119.6° |
| N24 | C25 | H25 | 109.5° | 109.5° |
| N24 | C25 | H25A | 109.5° | 109.4° |
| N24 | C25 | H25B | 109.5° | 109.5° |
| N24 | C26 | O27 | 118.5° | 119.2° |
| H25 | C25 | H25A | 109.4° | 109.5° |
| H25 | C25 | H25B | 109.4° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | H1 | H1A | 120.0° | 120.0° |
| N2 | C1 | H1 | H1B | 120.0° | 120.0° |
| N2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | N2 | C26 | C3 | 178.7° | 179.7° |
| C1 | N2 | C3 | C21 | 179.2° | 179.9° |
| C1 | N2 | C3 | N4 | 0.4° | 0.0° |
| C1 | N2 | C26 | N24 | 179.4° | 179.7° |
| C1 | N2 | C26 | O27 | 0.8° | 0.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | N2 | C26 | 26.1° | 90.3° |
| H1 | C1 | N2 | C3 | 152.6° | 90.0° |
| H1A | C1 | N2 | C26 | 93.9° | 29.6° |
| H1A | C1 | N2 | C3 | 87.4° | 150.0° |
| H1B | C1 | N2 | C26 | 146.0° | 149.7° |
| H1B | C1 | N2 | C3 | 32.7° | 30.0° |
| C26 | N2 | C3 | C21 | 0.4° | 0.3° |
| C26 | N2 | C3 | N4 | 179.1° | 179.7° |
| N2 | C26 | N24 | C22 | 0.5° | 0.7° |
| N2 | C26 | N24 | C25 | 179.8° | 179.7° |
| N2 | C26 | N24 | O27 | 179.7° | 179.6° |
| N2 | C3 | C21 | N4 | 179.7° | 180.0° |
| N2 | C3 | N4 | C5 | 179.0° | 180.0° |
| N2 | C3 | C21 | N12 | 179.6° | 180.0° |
| N2 | C3 | C21 | C22 | 0.0° | 0.0° |
| C3 | N2 | C26 | N24 | 0.7° | 0.6° |
| C3 | N2 | C26 | O27 | 179.5° | 179.7° |
| C21 | C3 | N4 | C5 | 0.6° | 0.1° |
| C3 | C21 | N12 | C5 | 0.5° | 0.0° |
| C3 | C21 | N12 | C22 | 179.6° | 179.9° |
| C3 | C21 | N12 | C13 | 179.2° | 180.0° |
| C3 | C21 | C22 | N24 | 0.2° | 0.0° |
| C3 | C21 | C22 | O23 | 179.8° | 180.0° |
| C3 | N4 | C5 | N12 | 0.9° | 0.0° |
| C3 | N4 | C5 | N6 | 179.9° | 180.0° |
| N4 | C3 | C21 | N12 | 0.0° | 0.0° |
| N4 | C3 | C21 | C22 | 179.7° | 180.0° |
| N4 | C5 | N12 | N6 | 179.2° | 180.0° |
| N4 | C5 | N6 | C11 | 132.4° | 15.8° |
| N4 | C5 | N6 | C7 | 4.0° | 108.0° |
| N4 | C5 | N12 | C21 | 0.9° | 0.0° |
| N4 | C5 | N12 | C13 | 179.5° | 180.0° |
| N12 | C5 | N6 | C11 | 48.6° | 164.3° |
| N12 | C5 | N6 | C7 | 175.0° | 72.0° |
| C5 | N12 | C21 | C13 | 178.7° | 180.0° |
| C5 | N12 | C13 | C14 | 95.8° | 94.8° |
| C5 | N12 | C13 | H13 | 24.2° | 25.2° |
| C5 | N12 | C13 | H13A | 143.7° | 145.1° |
| C5 | N12 | C21 | C22 | 179.1° | 179.9° |
| C5 | N6 | C11 | C7 | 136.4° | 123.9° |
| C5 | N6 | C7 | C8 | 88.3° | 176.8° |
| C5 | N6 | C7 | H7 | 31.7° | 63.2° |
| C5 | N6 | C7 | H7A | 152.8° | 56.8° |
| C5 | N6 | C11 | C10 | 86.7° | 176.8° |
| C5 | N6 | C11 | H11 | 153.3° | 56.9° |
| C5 | N6 | C11 | H11A | 32.5° | 63.2° |
| N6 | C5 | N12 | C21 | 180.0° | 180.0° |
| N6 | C5 | N12 | C13 | 1.3° | 0.0° |
| C11 | N6 | C7 | C8 | 48.8° | 59.4° |
| C11 | N6 | C7 | H7 | 168.8° | 60.6° |
| C11 | N6 | C7 | H7A | 70.1° | 179.3° |
| N6 | C11 | C10 | N9 | 55.4° | 58.4° |
| N6 | C11 | C10 | H11 | 120.0° | 120.0° |
| N6 | C11 | C10 | H11A | 119.2° | 119.9° |
| N6 | C11 | C10 | H10 | 64.6° | 178.4° |
| N6 | C11 | C10 | H10A | 175.8° | 61.6° |
| N6 | C11 | H11 | H11A | 119.2° | 120.1° |
| N6 | C7 | C8 | H7 | 120.0° | 120.0° |
| N6 | C7 | C8 | H7A | 118.9° | 119.9° |
| N6 | C7 | H7 | H7A | 118.9° | 120.0° |
| N6 | C7 | C8 | N9 | 53.5° | 58.5° |
| N6 | C7 | C8 | H8 | 66.5° | 178.3° |
| N6 | C7 | C8 | H8A | 173.8° | 61.5° |
| C7 | N6 | C11 | C10 | 49.7° | 59.3° |
| C7 | N6 | C11 | H11 | 70.3° | 179.3° |
| C7 | N6 | C11 | H11A | 169.0° | 60.6° |
| C8 | C7 | H7 | H7A | 118.9° | 120.1° |
| C7 | C8 | N9 | H8 | 120.0° | 119.9° |
| C7 | C8 | N9 | H8A | 120.3° | 120.0° |
| C7 | C8 | H8 | H8A | 120.4° | 120.1° |
| C7 | C8 | N9 | C10 | 62.2° | 59.4° |
| C7 | C8 | N9 | HN9 | 177.7° | 64.5° |
| H7 | C7 | C8 | N9 | 173.5° | 61.5° |
| H7 | C7 | C8 | H8 | 53.5° | 58.4° |
| H7 | C7 | C8 | H8A | 66.2° | 178.5° |
| H7A | C7 | C8 | N9 | 65.4° | 178.4° |
| H7A | C7 | C8 | H8 | 174.6° | 61.7° |
| H7A | C7 | C8 | H8A | 54.9° | 58.4° |
| N9 | C8 | H8 | H8A | 120.3° | 120.1° |
| C8 | N9 | C10 | HN9 | 120.0° | 123.9° |
| C8 | N9 | C10 | C11 | 63.5° | 59.3° |
| C8 | N9 | C10 | H10 | 56.4° | 179.3° |
| C8 | N9 | C10 | H10A | 176.1° | 60.6° |
| H8 | C8 | N9 | C10 | 57.8° | 179.2° |
| H8 | C8 | N9 | HN9 | 62.3° | 55.4° |
| H8A | C8 | N9 | C10 | 177.4° | 60.6° |
| H8A | C8 | N9 | HN9 | 57.4° | 175.5° |
| N9 | C10 | C11 | H10 | 120.0° | 120.0° |
| N9 | C10 | C11 | H10A | 120.4° | 120.0° |
| N9 | C10 | H10 | H10A | 120.4° | 120.1° |
| N9 | C10 | C11 | H11 | 64.6° | 178.3° |
| N9 | C10 | C11 | H11A | 174.7° | 61.6° |
| HN9 | N9 | C10 | C11 | 176.4° | 64.6° |
| HN9 | N9 | C10 | H10 | 63.6° | 55.4° |
| HN9 | N9 | C10 | H10A | 56.1° | 175.5° |
| C11 | C10 | H10 | H10A | 120.4° | 120.0° |
| C10 | C11 | H11 | H11A | 119.3° | 120.0° |
| H10 | C10 | C11 | H11 | 175.4° | 61.6° |
| H10 | C10 | C11 | H11A | 54.7° | 58.5° |
| H10A | C10 | C11 | H11 | 55.8° | 58.4° |
| H10A | C10 | C11 | H11A | 64.9° | 178.5° |
| C21 | N12 | C13 | C14 | 82.7° | 85.2° |
| C21 | N12 | C13 | H13 | 157.4° | 154.9° |
| C21 | N12 | C13 | H13A | 37.9° | 34.9° |
| N12 | C21 | C22 | N24 | 179.3° | 179.9° |
| N12 | C21 | C22 | O23 | 0.2° | 0.0° |
| N12 | C13 | C14 | H13 | 120.0° | 120.0° |
| N12 | C13 | C14 | H13A | 120.5° | 120.1° |
| N12 | C13 | H13 | H13A | 120.6° | 120.0° |
| N12 | C13 | C14 | C15 | 1.1° | 92.2° |
| N12 | C13 | C14 | C19 | 179.7° | 87.5° |
| C13 | N12 | C21 | C22 | 0.4° | 0.0° |
| C14 | C13 | H13 | H13A | 120.6° | 120.0° |
| C13 | C14 | C15 | C19 | 179.3° | 179.7° |
| C13 | C14 | C15 | C16 | 178.9° | 180.0° |
| C13 | C14 | C15 | H15 | 1.0° | 0.0° |
| C13 | C14 | C19 | C18 | 179.3° | 179.7° |
| C13 | C14 | C19 | CL20 | 0.8° | 0.0° |
| H13 | C13 | C14 | C15 | 118.9° | 147.9° |
| H13 | C13 | C14 | C19 | 60.4° | 32.4° |
| H13A | C13 | C14 | C15 | 121.6° | 27.9° |
| H13A | C13 | C14 | C19 | 59.1° | 152.4° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C14 | C15 | C16 | H16 | 179.6° | 180.0° |
| C15 | C14 | C19 | C18 | 0.0° | 0.6° |
| C15 | C14 | C19 | CL20 | 179.9° | 179.7° |
| C19 | C14 | C15 | C16 | 0.4° | 0.3° |
| C19 | C14 | C15 | H15 | 179.7° | 179.7° |
| C14 | C19 | C18 | C17 | 0.4° | 0.6° |
| C14 | C19 | C18 | CL20 | 179.9° | 179.7° |
| C14 | C19 | C18 | H18 | 179.5° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H17 | 180.0° | 179.9° |
| H15 | C15 | C16 | C17 | 179.7° | 180.0° |
| H15 | C15 | C16 | H16 | 0.3° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.5° | 0.3° |
| C16 | C17 | C18 | H18 | 179.5° | 180.0° |
| H16 | C16 | C17 | C18 | 180.0° | 180.0° |
| H16 | C16 | C17 | H17 | 0.0° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | CL20 | 179.7° | 179.7° |
| H17 | C17 | C18 | C19 | 179.6° | 179.8° |
| H17 | C17 | C18 | H18 | 0.5° | 0.0° |
| H18 | C18 | C19 | CL20 | 0.4° | 0.0° |
| C21 | C22 | N24 | O23 | 179.5° | 179.9° |
| C21 | C22 | N24 | C25 | 179.3° | 180.0° |
| C21 | C22 | N24 | C26 | 0.0° | 0.4° |
| C22 | N24 | C25 | C26 | 179.3° | 179.6° |
| C22 | N24 | C25 | H25 | 56.2° | 90.0° |
| C22 | N24 | C25 | H25A | 176.2° | 150.1° |
| C22 | N24 | C25 | H25B | 63.8° | 30.1° |
| C22 | N24 | C26 | O27 | 179.7° | 179.7° |
| O23 | C22 | N24 | C25 | 0.2° | 0.1° |
| O23 | C22 | N24 | C26 | 179.5° | 179.7° |
| N24 | C25 | H25 | H25A | 120.0° | 119.9° |
| N24 | C25 | H25 | H25B | 120.0° | 120.0° |
| N24 | C25 | H25A | H25B | 120.0° | 120.0° |
| C25 | N24 | C26 | O27 | 0.4° | 0.1° |
| C26 | N24 | C25 | H25 | 124.5° | 89.6° |
| C26 | N24 | C25 | H25A | 4.5° | 30.3° |
| C26 | N24 | C25 | H25B | 115.5° | 150.3° |
| H25 | C25 | H25A | H25B | 119.9° | 120.1° |
