J72
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | O1 | sing | 1.42Å | 1.41Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C3 | N2 | doub | 1.30Å | 1.30Å | |
| C4 | C3 | sing | 1.49Å | 1.47Å | |
| C25 | C3 | sing | 1.48Å | 1.49Å | |
| N6 | C4 | sing | 1.34Å | 1.33Å | |
| O5 | C4 | doub | 1.22Å | 1.21Å | |
| C7 | N6 | sing | 1.47Å | 1.46Å | |
| N6 | C19 | sing | 1.39Å | 1.39Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C18 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | F11 | sing | 1.35Å | 1.35Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| O15 | C14 | sing | 1.43Å | 1.44Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C16 | O15 | sing | 1.43Å | 1.43Å | |
| O17 | C16 | sing | 1.43Å | 1.43Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| O17 | C18 | sing | 1.36Å | 1.36Å | |
| C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | F23 | sing | 1.35Å | 1.34Å | |
| C25 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | O1 | HO1 | 109.5° | 114.0° |
| O1 | N2 | C3 | 120.0° | 120.0° |
| N2 | C3 | C4 | 124.0° | 127.6° |
| N2 | C3 | C25 | 131.1° | 127.6° |
| C4 | C3 | C25 | 104.9° | 104.8° |
| C3 | C4 | N6 | 107.8° | 107.8° |
| C3 | C4 | O5 | 125.5° | 126.1° |
| C3 | C25 | C19 | 106.2° | 106.5° |
| C3 | C25 | C24 | 134.4° | 133.1° |
| N6 | C4 | O5 | 126.7° | 126.1° |
| C4 | N6 | C7 | 123.1° | 124.3° |
| C4 | N6 | C19 | 112.2° | 111.4° |
| C7 | N6 | C19 | 124.8° | 124.3° |
| N6 | C7 | C8 | 110.5° | 109.5° |
| N6 | C7 | H7 | 109.1° | 109.5° |
| N6 | C7 | H7A | 108.9° | 109.4° |
| N6 | C19 | C20 | 131.0° | 131.4° |
| N6 | C19 | C25 | 108.9° | 109.5° |
| C8 | C7 | H7 | 109.1° | 109.5° |
| C8 | C7 | H7A | 108.9° | 109.5° |
| C7 | C8 | C18 | 118.7° | 120.0° |
| C7 | C8 | C9 | 121.3° | 120.0° |
| H7 | C7 | H7A | 110.3° | 109.4° |
| C18 | C8 | C9 | 120.0° | 120.0° |
| C8 | C18 | C13 | 119.6° | 119.9° |
| C8 | C18 | O17 | 119.5° | 119.6° |
| C8 | C9 | C10 | 119.9° | 120.0° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C10 | C9 | H9 | 120.0° | 120.0° |
| C9 | C10 | C12 | 120.2° | 120.0° |
| C9 | C10 | F11 | 119.8° | 120.0° |
| C12 | C10 | F11 | 119.9° | 120.0° |
| C10 | C12 | C13 | 119.8° | 120.1° |
| C10 | C12 | H12 | 120.1° | 119.9° |
| C13 | C12 | H12 | 120.1° | 120.0° |
| C12 | C13 | C18 | 120.5° | 120.0° |
| C12 | C13 | C14 | 119.9° | 119.7° |
| C18 | C13 | C14 | 119.7° | 120.4° |
| C13 | C18 | O17 | 120.9° | 120.5° |
| C13 | C14 | O15 | 110.0° | 109.4° |
| C13 | C14 | H14 | 109.3° | 109.5° |
| C13 | C14 | H14A | 109.2° | 109.5° |
| O15 | C14 | H14 | 109.3° | 109.5° |
| O15 | C14 | H14A | 109.1° | 109.5° |
| C14 | O15 | C16 | 115.2° | 113.0° |
| H14 | C14 | H14A | 109.9° | 109.5° |
| O15 | C16 | O17 | 106.5° | 108.6° |
| O15 | C16 | H16 | 110.5° | 109.6° |
| O15 | C16 | H16A | 111.1° | 109.6° |
| O17 | C16 | H16 | 110.4° | 109.7° |
| O17 | C16 | H16A | 111.1° | 109.8° |
| C16 | O17 | C18 | 117.1° | 116.9° |
| H16 | C16 | H16A | 107.3° | 109.5° |
| C20 | C19 | C25 | 120.1° | 119.1° |
| C19 | C20 | C21 | 120.4° | 120.2° |
| C19 | C20 | H20 | 119.8° | 119.9° |
| C19 | C25 | C24 | 119.4° | 120.4° |
| C21 | C20 | H20 | 119.8° | 119.9° |
| C20 | C21 | C22 | 119.3° | 120.6° |
| C20 | C21 | H21 | 120.3° | 119.7° |
| C22 | C21 | H21 | 120.4° | 119.7° |
| C21 | C22 | C24 | 121.1° | 120.0° |
| C21 | C22 | F23 | 119.3° | 120.0° |
| C24 | C22 | F23 | 119.6° | 120.0° |
| C22 | C24 | C25 | 119.7° | 119.7° |
| C22 | C24 | H24 | 120.2° | 120.1° |
| C25 | C24 | H24 | 120.2° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N2 | C3 | C4 | 179.9° | 180.0° |
| O1 | N2 | C3 | C25 | 0.7° | 0.3° |
| HO1 | O1 | N2 | C3 | 121.9° | 180.0° |
| N2 | C3 | C4 | C25 | 179.3° | 179.7° |
| N2 | C3 | C4 | N6 | 179.6° | 180.0° |
| N2 | C3 | C4 | O5 | 0.1° | 0.0° |
| N2 | C3 | C25 | C19 | 179.4° | 179.9° |
| N2 | C3 | C25 | C24 | 0.1° | 0.7° |
| C3 | C4 | N6 | O5 | 179.7° | 180.0° |
| C3 | C4 | N6 | C7 | 179.1° | 180.0° |
| C3 | C4 | N6 | C19 | 0.2° | 0.0° |
| C4 | C3 | C25 | C19 | 0.2° | 0.3° |
| C4 | C3 | C25 | C24 | 179.4° | 179.5° |
| C25 | C3 | C4 | N6 | 0.2° | 0.2° |
| C25 | C3 | C4 | O5 | 179.4° | 179.8° |
| C3 | C25 | C19 | N6 | 0.0° | 0.3° |
| C3 | C25 | C19 | C20 | 180.0° | 179.8° |
| C3 | C25 | C19 | C24 | 179.6° | 179.3° |
| C3 | C25 | C24 | C22 | 179.9° | 179.6° |
| C3 | C25 | C24 | H24 | 0.1° | 0.6° |
| C4 | N6 | C7 | C19 | 178.7° | 180.0° |
| C4 | N6 | C7 | C8 | 84.9° | 90.0° |
| C4 | N6 | C7 | H7 | 35.1° | 150.0° |
| C4 | N6 | C7 | H7A | 155.6° | 30.1° |
| C4 | N6 | C19 | C20 | 179.8° | 180.0° |
| C4 | N6 | C19 | C25 | 0.1° | 0.2° |
| O5 | C4 | N6 | C7 | 0.5° | 0.0° |
| O5 | C4 | N6 | C19 | 179.4° | 180.0° |
| N6 | C7 | C8 | H7 | 120.0° | 120.0° |
| N6 | C7 | C8 | H7A | 119.6° | 120.0° |
| N6 | C7 | H7 | H7A | 119.6° | 119.9° |
| N6 | C7 | C8 | C18 | 123.8° | 79.7° |
| N6 | C7 | C8 | C9 | 56.5° | 100.0° |
| C7 | N6 | C19 | C20 | 1.0° | 0.1° |
| C7 | N6 | C19 | C25 | 179.0° | 179.7° |
| C19 | N6 | C7 | C8 | 96.4° | 90.0° |
| C19 | N6 | C7 | H7 | 143.6° | 30.0° |
| C19 | N6 | C7 | H7A | 23.2° | 150.0° |
| N6 | C19 | C20 | C25 | 180.0° | 179.8° |
| N6 | C19 | C20 | C21 | 179.9° | 180.0° |
| N6 | C19 | C20 | H20 | 0.1° | 0.1° |
| N6 | C19 | C25 | C24 | 179.6° | 179.7° |
| C8 | C7 | H7 | H7A | 119.6° | 120.1° |
| C7 | C8 | C18 | C9 | 179.6° | 179.7° |
| C7 | C8 | C9 | C10 | 179.3° | 180.0° |
| C7 | C8 | C9 | H9 | 0.7° | 0.1° |
| C7 | C8 | C18 | C13 | 179.5° | 179.7° |
| C7 | C8 | C18 | O17 | 0.9° | 0.3° |
| H7 | C7 | C8 | C18 | 116.2° | 40.3° |
| H7 | C7 | C8 | C9 | 63.5° | 140.0° |
| H7A | C7 | C8 | C18 | 4.3° | 160.3° |
| H7A | C7 | C8 | C9 | 176.1° | 20.0° |
| C18 | C8 | C9 | C10 | 0.3° | 0.3° |
| C18 | C8 | C9 | H9 | 179.7° | 179.8° |
| C8 | C18 | C13 | C12 | 0.0° | 0.6° |
| C8 | C18 | C13 | O17 | 179.5° | 179.4° |
| C8 | C18 | C13 | C14 | 179.7° | 179.5° |
| C8 | C18 | O17 | C16 | 159.2° | 163.2° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C12 | 0.4° | 0.0° |
| C8 | C9 | C10 | F11 | 179.6° | 180.0° |
| C9 | C8 | C18 | C13 | 0.1° | 0.6° |
| C9 | C8 | C18 | O17 | 179.4° | 180.0° |
| C9 | C10 | C12 | F11 | 180.0° | 180.0° |
| C9 | C10 | C12 | C13 | 0.3° | 0.0° |
| C9 | C10 | C12 | H12 | 179.7° | 180.0° |
| H9 | C9 | C10 | C12 | 179.6° | 179.9° |
| H9 | C9 | C10 | F11 | 0.4° | 0.1° |
| C10 | C12 | C13 | H12 | 180.0° | 180.0° |
| C10 | C12 | C13 | C18 | 0.1° | 0.3° |
| C10 | C12 | C13 | C14 | 179.8° | 179.8° |
| F11 | C10 | C12 | C13 | 179.7° | 180.0° |
| F11 | C10 | C12 | H12 | 0.3° | 0.0° |
| C12 | C13 | C18 | C14 | 179.8° | 179.9° |
| C12 | C13 | C14 | O15 | 168.7° | 164.0° |
| C12 | C13 | C14 | H14 | 71.3° | 76.0° |
| C12 | C13 | C14 | H14A | 48.9° | 44.0° |
| C12 | C13 | C18 | O17 | 179.6° | 180.0° |
| H12 | C12 | C13 | C18 | 179.9° | 179.7° |
| H12 | C12 | C13 | C14 | 0.2° | 0.1° |
| C18 | C13 | C14 | O15 | 11.6° | 15.8° |
| C18 | C13 | C14 | H14 | 108.5° | 104.2° |
| C18 | C13 | C14 | H14A | 131.3° | 135.8° |
| C13 | C18 | O17 | C16 | 20.3° | 16.1° |
| C13 | C14 | O15 | H14 | 120.0° | 120.0° |
| C13 | C14 | O15 | H14A | 119.8° | 120.0° |
| C13 | C14 | H14 | H14A | 119.8° | 120.0° |
| C13 | C14 | O15 | C16 | 45.1° | 48.6° |
| C14 | C13 | C18 | O17 | 0.2° | 0.2° |
| O15 | C14 | H14 | H14A | 119.8° | 120.1° |
| C14 | O15 | C16 | O17 | 64.4° | 65.5° |
| C14 | O15 | C16 | H16 | 55.5° | 54.3° |
| C14 | O15 | C16 | H16A | 174.4° | 174.6° |
| H14 | C14 | O15 | C16 | 74.9° | 71.4° |
| H14A | C14 | O15 | C16 | 164.9° | 168.6° |
| O15 | C16 | O17 | H16 | 120.0° | 119.8° |
| O15 | C16 | O17 | H16A | 121.1° | 119.8° |
| O15 | C16 | H16 | H16A | 121.2° | 120.3° |
| O15 | C16 | O17 | C18 | 50.1° | 47.3° |
| O17 | C16 | H16 | H16A | 121.2° | 120.5° |
| H16 | C16 | O17 | C18 | 69.8° | 72.5° |
| H16A | C16 | O17 | C18 | 171.2° | 167.1° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | H21 | 179.9° | 179.9° |
| C20 | C19 | C25 | C24 | 0.4° | 0.5° |
| C25 | C19 | C20 | C21 | 0.0° | 0.2° |
| C25 | C19 | C20 | H20 | 179.9° | 179.7° |
| C19 | C25 | C24 | C22 | 0.6° | 0.5° |
| C19 | C25 | C24 | H24 | 179.4° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C24 | 0.1° | 0.0° |
| C20 | C21 | C22 | F23 | 179.5° | 180.0° |
| H20 | C20 | C21 | C22 | 179.9° | 179.9° |
| H20 | C20 | C21 | H21 | 0.1° | 0.0° |
| C21 | C22 | C24 | F23 | 179.4° | 180.0° |
| C21 | C22 | C24 | C25 | 0.4° | 0.2° |
| C21 | C22 | C24 | H24 | 179.6° | 180.0° |
| H21 | C21 | C22 | C24 | 180.0° | 179.9° |
| H21 | C21 | C22 | F23 | 0.5° | 0.1° |
| C22 | C24 | C25 | H24 | 180.0° | 179.8° |
| F23 | C22 | C24 | C25 | 179.8° | 179.8° |
| F23 | C22 | C24 | H24 | 0.2° | 0.0° |
