MOJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F23 | C14 | sing | 1.35Å | 1.35Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.39Å | 1.49Å | Aromatic |
| C12 | C17 | sing | 1.48Å | 1.51Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | N21 | doub | 1.32Å | 1.34Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C20 | N21 | sing | 1.32Å | 1.35Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | C9 | sing | 1.51Å | 1.49Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.52Å | 1.53Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C2 | C7 | sing | 1.48Å | 1.52Å | |
| C7 | N24 | doub | 1.29Å | 1.26Å | |
| N24 | O25 | sing | 1.42Å | 1.40Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | doub | 1.40Å | 1.47Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.48Å | Aromatic |
| C10 | C3 | sing | 1.50Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| N4 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| N4 | C5 | doub | 1.33Å | 1.35Å | Aromatic |
| N27 | C5 | sing | 1.38Å | 1.35Å | |
| C5 | N6 | sing | 1.33Å | 1.36Å | Aromatic |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| N27 | HN2A | sing | 0.97Å | 1.00Å | |
| N6 | C1 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | C26 | sing | 1.51Å | 1.51Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F23 | C14 | C15 | 120.1° | 120.0° |
| F23 | C14 | C13 | 119.5° | 120.0° |
| C15 | C14 | C13 | 120.4° | 120.0° |
| C14 | C15 | C16 | 120.0° | 120.2° |
| C14 | C15 | H15 | 120.0° | 119.9° |
| C14 | C13 | C12 | 122.3° | 119.9° |
| C14 | C13 | H13 | 118.8° | 120.1° |
| C12 | C13 | H13 | 118.8° | 120.0° |
| C13 | C12 | C11 | 117.5° | 119.8° |
| C13 | C12 | C17 | 118.3° | 120.1° |
| C11 | C12 | C17 | 124.2° | 120.1° |
| C12 | C11 | C16 | 118.4° | 119.9° |
| C12 | C11 | C9 | 122.1° | 120.0° |
| C12 | C17 | C18 | 122.1° | 120.6° |
| C12 | C17 | C22 | 119.0° | 120.5° |
| C18 | C17 | C22 | 118.9° | 118.9° |
| C17 | C18 | C19 | 120.3° | 118.3° |
| C17 | C18 | H18 | 119.8° | 120.8° |
| C17 | C22 | N21 | 120.2° | 120.6° |
| C17 | C22 | H22 | 119.9° | 119.7° |
| N21 | C22 | H22 | 119.9° | 119.7° |
| C22 | N21 | C20 | 121.2° | 121.8° |
| N21 | C20 | C19 | 121.8° | 121.0° |
| N21 | C20 | H20 | 119.1° | 119.5° |
| C19 | C20 | H20 | 119.1° | 119.5° |
| C20 | C19 | C18 | 117.5° | 119.3° |
| C20 | C19 | H19 | 121.2° | 120.3° |
| C18 | C19 | H19 | 121.2° | 120.4° |
| C19 | C18 | H18 | 119.8° | 120.9° |
| C16 | C15 | H15 | 120.0° | 119.9° |
| C15 | C16 | C11 | 121.4° | 120.1° |
| C15 | C16 | H16 | 119.3° | 120.0° |
| C11 | C16 | H16 | 119.3° | 119.9° |
| C16 | C11 | C9 | 119.6° | 120.1° |
| C11 | C9 | C10 | 111.3° | 109.4° |
| C11 | C9 | C8 | 105.5° | 109.4° |
| C11 | C9 | H9 | 111.5° | 109.5° |
| C10 | C9 | C8 | 111.1° | 109.5° |
| C10 | C9 | H9 | 106.0° | 109.5° |
| C9 | C10 | C3 | 112.3° | 111.2° |
| C9 | C10 | H10 | 108.5° | 109.1° |
| C9 | C10 | H10A | 107.9° | 109.2° |
| C8 | C9 | H9 | 111.6° | 109.4° |
| C9 | C8 | C7 | 112.5° | 107.4° |
| C9 | C8 | H8 | 108.5° | 109.9° |
| C9 | C8 | H8A | 107.8° | 109.9° |
| C7 | C8 | H8 | 108.5° | 109.9° |
| C7 | C8 | H8A | 107.8° | 109.8° |
| C8 | C7 | C2 | 120.9° | 117.5° |
| C8 | C7 | N24 | 118.3° | 121.3° |
| H8 | C8 | H8A | 111.9° | 109.9° |
| C2 | C7 | N24 | 120.5° | 121.2° |
| C7 | C2 | C3 | 117.7° | 120.2° |
| C7 | C2 | C1 | 124.7° | 120.6° |
| C7 | N24 | O25 | 121.7° | 120.0° |
| N24 | O25 | HO25 | 109.5° | 114.0° |
| C3 | C2 | C1 | 117.6° | 119.1° |
| C2 | C3 | C10 | 120.2° | 121.6° |
| C2 | C3 | N4 | 118.8° | 118.5° |
| C2 | C1 | N6 | 117.6° | 118.7° |
| C2 | C1 | C26 | 123.4° | 120.7° |
| C3 | C10 | H10 | 108.6° | 109.1° |
| C3 | C10 | H10A | 107.9° | 109.1° |
| C10 | C3 | N4 | 121.0° | 119.9° |
| H10 | C10 | H10A | 111.7° | 109.1° |
| C3 | N4 | C5 | 121.3° | 120.8° |
| N4 | C5 | N27 | 118.0° | 118.9° |
| N4 | C5 | N6 | 122.8° | 122.3° |
| N27 | C5 | N6 | 119.1° | 118.9° |
| C5 | N27 | HN27 | 109.5° | 120.0° |
| C5 | N27 | HN2A | 109.5° | 120.1° |
| C5 | N6 | C1 | 121.7° | 120.7° |
| HN27 | N27 | HN2A | 109.5° | 119.9° |
| N6 | C1 | C26 | 119.0° | 120.6° |
| C1 | C26 | H26 | 109.5° | 109.5° |
| C1 | C26 | H26A | 109.5° | 109.5° |
| C1 | C26 | H26B | 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° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F23 | C14 | C15 | C13 | 178.9° | 179.8° |
| F23 | C14 | C13 | C12 | 179.9° | 180.0° |
| F23 | C14 | C13 | H13 | 0.1° | 0.0° |
| F23 | C14 | C15 | C16 | 179.8° | 180.0° |
| F23 | C14 | C15 | H15 | 0.2° | 0.0° |
| C15 | C14 | C13 | C12 | 1.0° | 0.2° |
| C15 | C14 | C13 | H13 | 179.0° | 179.8° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.5° | 0.1° |
| C14 | C15 | C16 | H16 | 179.5° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | C17 | 178.4° | 180.0° |
| C13 | C14 | C15 | C16 | 1.3° | 0.2° |
| C13 | C14 | C15 | H15 | 178.7° | 179.7° |
| C13 | C12 | C11 | C17 | 178.2° | 180.0° |
| C13 | C12 | C17 | C18 | 130.0° | 50.2° |
| C13 | C12 | C17 | C22 | 48.6° | 130.0° |
| C13 | C12 | C11 | C16 | 0.9° | 0.3° |
| C13 | C12 | C11 | C9 | 179.5° | 180.0° |
| H13 | C13 | C12 | C11 | 179.9° | 180.0° |
| H13 | C13 | C12 | C17 | 1.6° | 0.0° |
| C11 | C12 | C17 | C18 | 51.8° | 129.7° |
| C11 | C12 | C17 | C22 | 129.5° | 50.0° |
| C12 | C11 | C16 | C15 | 0.7° | 0.4° |
| C12 | C11 | C16 | C9 | 179.6° | 179.7° |
| C12 | C11 | C16 | H16 | 179.3° | 179.7° |
| C12 | C11 | C9 | C10 | 115.2° | 120.0° |
| C12 | C11 | C9 | C8 | 124.2° | 120.0° |
| C12 | C11 | C9 | H9 | 2.8° | 0.1° |
| C12 | C17 | C18 | C22 | 178.6° | 179.7° |
| C12 | C17 | C22 | N21 | 179.2° | 180.0° |
| C12 | C17 | C22 | H22 | 0.8° | 0.0° |
| C12 | C17 | C18 | C19 | 178.4° | 179.8° |
| C12 | C17 | C18 | H18 | 1.6° | 0.0° |
| C17 | C12 | C11 | C16 | 179.1° | 179.7° |
| C17 | C12 | C11 | C9 | 1.3° | 0.0° |
| C18 | C17 | C22 | N21 | 0.5° | 0.3° |
| C18 | C17 | C22 | H22 | 179.5° | 179.7° |
| C17 | C18 | C19 | C20 | 1.0° | 0.5° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C17 | C18 | C19 | H19 | 179.0° | 179.7° |
| C17 | C22 | N21 | H22 | 180.0° | 180.0° |
| C17 | C22 | N21 | C20 | 0.5° | 0.0° |
| C22 | C17 | C18 | C19 | 0.2° | 0.5° |
| C22 | C17 | C18 | H18 | 179.8° | 179.7° |
| C22 | N21 | C20 | C19 | 0.3° | 0.0° |
| C22 | N21 | C20 | H20 | 179.7° | 180.0° |
| H22 | C22 | N21 | C20 | 179.5° | 180.0° |
| N21 | C20 | C19 | H20 | 180.0° | 180.0° |
| N21 | C20 | C19 | C18 | 1.0° | 0.2° |
| N21 | C20 | C19 | H19 | 178.9° | 179.9° |
| C20 | C19 | C18 | H19 | 180.0° | 179.8° |
| C20 | C19 | C18 | H18 | 179.0° | 179.7° |
| H20 | C20 | C19 | C18 | 179.0° | 179.8° |
| H20 | C20 | C19 | H19 | 1.1° | 0.1° |
| H19 | C19 | C18 | H18 | 1.0° | 0.1° |
| C15 | C16 | C11 | H16 | 180.0° | 179.9° |
| C15 | C16 | C11 | C9 | 179.8° | 179.9° |
| H15 | C15 | C16 | C11 | 179.5° | 180.0° |
| H15 | C15 | C16 | H16 | 0.5° | 0.0° |
| C16 | C11 | C9 | C10 | 64.3° | 59.7° |
| C16 | C11 | C9 | C8 | 56.3° | 60.3° |
| C16 | C11 | C9 | H9 | 177.6° | 179.8° |
| H16 | C16 | C11 | C9 | 0.2° | 0.0° |
| C11 | C9 | C10 | C8 | 117.3° | 120.0° |
| C11 | C9 | C10 | H9 | 121.3° | 120.1° |
| C11 | C9 | C8 | H9 | 121.3° | 120.0° |
| C11 | C9 | C8 | C7 | 171.5° | 176.0° |
| C11 | C9 | C8 | H8 | 51.5° | 64.5° |
| C11 | C9 | C8 | H8A | 69.8° | 56.6° |
| C11 | C9 | C10 | C3 | 174.2° | 174.5° |
| C11 | C9 | C10 | H10 | 65.7° | 65.1° |
| C11 | C9 | C10 | H10A | 55.5° | 54.0° |
| C10 | C9 | C8 | H9 | 118.0° | 120.0° |
| C10 | C9 | C8 | C7 | 50.8° | 64.0° |
| C10 | C9 | C8 | H8 | 69.2° | 55.5° |
| C10 | C9 | C8 | H8A | 169.5° | 176.5° |
| C9 | C10 | C3 | C2 | 30.9° | 22.4° |
| C9 | C10 | C3 | H10 | 120.0° | 120.4° |
| C9 | C10 | C3 | H10A | 118.8° | 120.5° |
| C9 | C10 | H10 | H10A | 118.8° | 119.2° |
| C9 | C10 | C3 | N4 | 148.4° | 157.6° |
| C9 | C8 | C7 | H8 | 120.0° | 119.5° |
| C9 | C8 | C7 | H8A | 118.7° | 119.5° |
| C9 | C8 | H8 | H8A | 118.7° | 121.1° |
| C9 | C8 | C7 | C2 | 19.5° | 42.4° |
| C9 | C8 | C7 | N24 | 165.6° | 137.6° |
| C8 | C9 | C10 | C3 | 57.0° | 54.6° |
| C8 | C9 | C10 | H10 | 177.0° | 174.9° |
| C8 | C9 | C10 | H10A | 61.8° | 65.9° |
| H9 | C9 | C8 | C7 | 67.2° | 56.0° |
| H9 | C9 | C8 | H8 | 172.8° | 175.5° |
| H9 | C9 | C8 | H8A | 51.5° | 63.4° |
| H9 | C9 | C10 | C3 | 64.4° | 65.4° |
| H9 | C9 | C10 | H10 | 55.6° | 54.9° |
| H9 | C9 | C10 | H10A | 176.8° | 174.1° |
| C7 | C8 | H8 | H8A | 118.7° | 121.0° |
| C8 | C7 | C2 | N24 | 174.7° | 180.0° |
| C8 | C7 | N24 | O25 | 5.9° | 0.0° |
| C8 | C7 | C2 | C3 | 6.9° | 11.2° |
| C8 | C7 | C2 | C1 | 173.2° | 168.8° |
| H8 | C8 | C7 | C2 | 100.5° | 77.1° |
| H8 | C8 | C7 | N24 | 74.4° | 102.9° |
| H8A | C8 | C7 | C2 | 138.2° | 161.8° |
| H8A | C8 | C7 | N24 | 46.9° | 18.1° |
| C2 | C7 | N24 | O25 | 179.3° | 180.0° |
| C7 | C2 | C3 | C1 | 179.9° | 180.0° |
| C7 | C2 | C3 | C10 | 0.9° | 0.3° |
| C7 | C2 | C3 | N4 | 179.9° | 179.8° |
| C7 | C2 | C1 | N6 | 178.5° | 179.8° |
| C7 | C2 | C1 | C26 | 0.7° | 0.1° |
| C7 | N24 | O25 | HO25 | 28.9° | 180.0° |
| N24 | C7 | C2 | C3 | 167.8° | 168.8° |
| N24 | C7 | C2 | C1 | 12.1° | 11.2° |
| C2 | C3 | C10 | N4 | 179.2° | 180.0° |
| C2 | C3 | C10 | H10 | 150.8° | 142.8° |
| C2 | C3 | C10 | H10A | 87.9° | 98.1° |
| C2 | C3 | N4 | C5 | 2.5° | 0.2° |
| C3 | C2 | C1 | N6 | 1.4° | 0.2° |
| C3 | C2 | C1 | C26 | 179.4° | 179.9° |
| C1 | C2 | C3 | C10 | 179.2° | 179.7° |
| C1 | C2 | C3 | N4 | 0.1° | 0.3° |
| C2 | C1 | N6 | C5 | 0.2° | 0.1° |
| C2 | C1 | N6 | C26 | 179.3° | 179.9° |
| C2 | C1 | C26 | H26 | 76.9° | 90.0° |
| C2 | C1 | C26 | H26A | 43.1° | 150.0° |
| C2 | C1 | C26 | H26B | 163.2° | 30.1° |
| C3 | C10 | H10 | H10A | 118.9° | 119.1° |
| C10 | C3 | N4 | C5 | 178.3° | 179.8° |
| H10 | C10 | C3 | N4 | 28.4° | 37.2° |
| H10A | C10 | C3 | N4 | 92.8° | 81.9° |
| C3 | N4 | C5 | N27 | 177.6° | 180.0° |
| C3 | N4 | C5 | N6 | 3.9° | 0.0° |
| N4 | C5 | N27 | N6 | 178.6° | 180.0° |
| N4 | C5 | N27 | HN27 | 163.9° | 0.0° |
| N4 | C5 | N27 | HN2A | 43.8° | 180.0° |
| N4 | C5 | N6 | C1 | 2.4° | 0.0° |
| C5 | N27 | HN27 | HN2A | 120.0° | 180.0° |
| N27 | C5 | N6 | C1 | 179.1° | 180.0° |
| N6 | C5 | N27 | HN27 | 14.8° | 180.0° |
| N6 | C5 | N27 | HN2A | 134.8° | 0.0° |
| C5 | N6 | C1 | C26 | 179.5° | 180.0° |
| N6 | C1 | C26 | H26 | 102.3° | 90.0° |
| N6 | C1 | C26 | H26A | 137.6° | 30.1° |
| N6 | C1 | C26 | H26B | 17.6° | 150.0° |
| C1 | C26 | H26 | H26A | 120.0° | 120.1° |
| C1 | C26 | H26 | H26B | 120.0° | 120.0° |
| C1 | C26 | H26A | H26B | 120.0° | 120.0° |
| H26 | C26 | H26A | H26B | 119.9° | 120.0° |
