O80
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.38Å | 1.33Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.33Å | Aromatic |
| C1 | C5 | sing | 1.39Å | 1.33Å | Aromatic |
| F1 | C14 | sing | 1.40Å | 1.33Å | |
| N1 | C4 | sing | 1.38Å | 1.33Å | Aromatic |
| N1 | C13 | sing | 1.46Å | 1.48Å | |
| C2 | C3 | sing | 1.47Å | 1.34Å | Aromatic |
| C2 | C8 | sing | 1.39Å | 1.34Å | Aromatic |
| F2 | C14 | sing | 1.40Å | 1.29Å | |
| N2 | C15 | sing | 1.47Å | 1.47Å | |
| N2 | C16 | sing | 1.47Å | 1.47Å | |
| N2 | C17 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | doub | 1.40Å | 1.34Å | Aromatic |
| C3 | C12 | sing | 1.39Å | 1.33Å | Aromatic |
| F3 | C14 | sing | 1.40Å | 1.33Å | |
| C4 | C9 | sing | 1.39Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C15 | sing | 1.51Å | 1.39Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 108.3° | 108.4° |
| N1 | C1 | C5 | 130.6° | 132.3° |
| C1 | N1 | C4 | 108.3° | 110.3° |
| C1 | N1 | C13 | 121.7° | 124.8° |
| C2 | C1 | C5 | 121.1° | 119.3° |
| C1 | C2 | C3 | 107.6° | 106.4° |
| C1 | C2 | C8 | 120.8° | 120.0° |
| C1 | C5 | C6 | 121.2° | 120.1° |
| C1 | C5 | H5 | 119.4° | 119.9° |
| F1 | C14 | F2 | 110.7° | 109.5° |
| F1 | C14 | F3 | 107.4° | 109.4° |
| F1 | C14 | C13 | 112.6° | 109.5° |
| C4 | N1 | C13 | 129.9° | 124.9° |
| N1 | C4 | C3 | 107.7° | 108.4° |
| N1 | C4 | C9 | 130.3° | 132.3° |
| N1 | C13 | C14 | 111.8° | 109.4° |
| N1 | C13 | H13 | 108.8° | 109.5° |
| N1 | C13 | H13A | 108.9° | 109.5° |
| C3 | C2 | C8 | 131.6° | 133.5° |
| C2 | C3 | C4 | 108.1° | 106.5° |
| C2 | C3 | C12 | 131.6° | 133.5° |
| C2 | C8 | C7 | 120.6° | 119.8° |
| C2 | C8 | H8 | 119.7° | 120.1° |
| F2 | C14 | F3 | 109.6° | 109.4° |
| F2 | C14 | C13 | 109.9° | 109.5° |
| C15 | N2 | C16 | 112.1° | 111.1° |
| C15 | N2 | C17 | 109.2° | 111.0° |
| N2 | C15 | C11 | 114.2° | 109.5° |
| N2 | C15 | H15 | 108.3° | 109.5° |
| N2 | C15 | H15A | 108.3° | 109.4° |
| C16 | N2 | C17 | 110.8° | 111.0° |
| N2 | C16 | H16 | 109.5° | 109.5° |
| N2 | C16 | H16A | 109.5° | 109.5° |
| N2 | C16 | H16B | 109.4° | 109.5° |
| N2 | C17 | H17 | 109.5° | 109.5° |
| N2 | C17 | H17A | 109.5° | 109.5° |
| N2 | C17 | H17B | 109.5° | 109.5° |
| C4 | C3 | C12 | 120.3° | 120.0° |
| C3 | C4 | C9 | 122.0° | 119.3° |
| C3 | C12 | C11 | 120.2° | 119.8° |
| C3 | C12 | H12 | 119.9° | 120.2° |
| F3 | C14 | C13 | 106.4° | 109.5° |
| C4 | C9 | C10 | 120.2° | 120.0° |
| C4 | C9 | H9 | 119.9° | 120.0° |
| C5 | C6 | C7 | 117.8° | 120.5° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C5 | C6 | H6 | 121.1° | 119.7° |
| C6 | C7 | C8 | 118.6° | 120.3° |
| C7 | C6 | H6 | 121.1° | 119.7° |
| C6 | C7 | H7 | 120.7° | 119.9° |
| C8 | C7 | H7 | 120.7° | 119.8° |
| C7 | C8 | H8 | 119.7° | 120.1° |
| C9 | C10 | C11 | 118.3° | 120.5° |
| C10 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | H10 | 120.9° | 119.7° |
| C10 | C11 | C12 | 119.1° | 120.3° |
| C10 | C11 | C15 | 118.3° | 119.8° |
| C11 | C10 | H10 | 120.9° | 119.8° |
| C12 | C11 | C15 | 122.5° | 119.9° |
| C11 | C12 | H12 | 119.9° | 120.0° |
| C11 | C15 | H15 | 108.3° | 109.5° |
| C11 | C15 | H15A | 108.3° | 109.5° |
| C14 | C13 | H13 | 108.9° | 109.4° |
| C14 | C13 | H13A | 108.9° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.4° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.4° |
| H16 | C16 | H16B | 109.5° | 109.4° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| H17 | C17 | H17A | 109.4° | 109.4° |
| H17 | C17 | H17B | 109.5° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C5 | 180.0° | 179.8° |
| C1 | N1 | C4 | C13 | 178.8° | 180.0° |
| N1 | C1 | C2 | C3 | 0.2° | 0.0° |
| N1 | C1 | C2 | C8 | 179.8° | 180.0° |
| C1 | N1 | C4 | C3 | 0.5° | 0.0° |
| C1 | N1 | C4 | C9 | 180.0° | 180.0° |
| N1 | C1 | C5 | C6 | 179.8° | 179.9° |
| C1 | N1 | C13 | C14 | 103.6° | 90.0° |
| N1 | C1 | C5 | H5 | 0.2° | 0.0° |
| C1 | N1 | C13 | H13 | 136.0° | 150.0° |
| C1 | N1 | C13 | H13A | 16.8° | 30.0° |
| C2 | C1 | N1 | C4 | 0.4° | 0.0° |
| C2 | C1 | N1 | C13 | 179.4° | 180.0° |
| C1 | C2 | C3 | C8 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | C12 | 180.0° | 180.0° |
| C2 | C1 | C5 | C6 | 0.1° | 0.2° |
| C1 | C2 | C8 | C7 | 0.2° | 0.0° |
| C2 | C1 | C5 | H5 | 179.9° | 179.7° |
| C1 | C2 | C8 | H8 | 179.8° | 180.0° |
| C5 | C1 | N1 | C4 | 179.6° | 179.7° |
| C5 | C1 | N1 | C13 | 0.7° | 0.3° |
| C5 | C1 | C2 | C3 | 179.8° | 179.8° |
| C5 | C1 | C2 | C8 | 0.1° | 0.2° |
| C1 | C5 | C6 | H5 | 180.0° | 179.9° |
| C1 | C5 | C6 | C7 | 0.2° | 0.0° |
| C1 | C5 | C6 | H6 | 179.8° | 180.0° |
| F1 | C14 | C13 | N1 | 64.3° | 60.0° |
| F1 | C14 | F2 | F3 | 118.4° | 120.0° |
| F1 | C14 | F2 | C13 | 125.0° | 120.1° |
| F1 | C14 | F3 | C13 | 120.8° | 120.0° |
| F1 | C14 | C13 | H13 | 56.0° | 60.0° |
| F1 | C14 | C13 | H13A | 175.3° | 179.9° |
| N1 | C4 | C3 | C2 | 0.3° | 0.0° |
| N1 | C4 | C3 | C9 | 179.6° | 180.0° |
| N1 | C4 | C3 | C12 | 179.7° | 180.0° |
| N1 | C4 | C9 | C10 | 179.5° | 180.0° |
| C4 | N1 | C13 | C14 | 77.8° | 90.0° |
| N1 | C4 | C9 | H9 | 0.5° | 0.1° |
| C4 | N1 | C13 | H13 | 42.6° | 30.0° |
| C4 | N1 | C13 | H13A | 161.9° | 150.0° |
| N1 | C13 | C14 | F2 | 171.7° | 60.0° |
| C13 | N1 | C4 | C3 | 179.3° | 180.0° |
| N1 | C13 | C14 | F3 | 53.1° | 180.0° |
| C13 | N1 | C4 | C9 | 1.2° | 0.0° |
| N1 | C13 | C14 | H13 | 120.3° | 120.0° |
| N1 | C13 | C14 | H13A | 120.4° | 120.1° |
| N1 | C13 | H13 | H13A | 118.9° | 120.1° |
| C2 | C3 | C4 | C12 | 179.9° | 179.9° |
| C2 | C3 | C4 | C9 | 179.9° | 180.0° |
| C3 | C2 | C8 | C7 | 179.8° | 180.0° |
| C2 | C3 | C12 | C11 | 179.5° | 180.0° |
| C3 | C2 | C8 | H8 | 0.2° | 0.0° |
| C2 | C3 | C12 | H12 | 0.5° | 0.0° |
| C8 | C2 | C3 | C4 | 179.9° | 180.0° |
| C8 | C2 | C3 | C12 | 0.1° | 0.1° |
| C2 | C8 | C7 | C6 | 0.2° | 0.3° |
| C2 | C8 | C7 | H8 | 180.0° | 180.0° |
| C2 | C8 | C7 | H7 | 179.8° | 180.0° |
| F2 | C14 | F3 | C13 | 118.8° | 120.0° |
| F2 | C14 | C13 | H13 | 67.9° | 179.9° |
| F2 | C14 | C13 | H13A | 51.4° | 60.0° |
| C15 | N2 | C16 | C17 | 122.2° | 124.0° |
| N2 | C15 | C11 | C10 | 80.1° | 90.0° |
| N2 | C15 | C11 | C12 | 101.4° | 90.0° |
| N2 | C15 | C11 | H15 | 120.7° | 120.0° |
| N2 | C15 | C11 | H15A | 120.7° | 120.0° |
| N2 | C15 | H15 | H15A | 117.9° | 119.9° |
| C15 | N2 | C16 | H16 | 180.0° | 60.0° |
| C15 | N2 | C16 | H16A | 60.0° | 180.0° |
| C15 | N2 | C16 | H16B | 60.0° | 60.0° |
| C15 | N2 | C17 | H17 | 180.0° | 60.0° |
| C15 | N2 | C17 | H17A | 60.0° | 180.0° |
| C15 | N2 | C17 | H17B | 60.0° | 60.0° |
| C16 | N2 | C15 | C11 | 65.8° | 170.0° |
| C16 | N2 | C15 | H15 | 173.5° | 70.0° |
| C16 | N2 | C15 | H15A | 54.9° | 50.0° |
| N2 | C16 | H16 | H16A | 120.0° | 120.0° |
| N2 | C16 | H16 | H16B | 120.0° | 120.0° |
| N2 | C16 | H16A | H16B | 120.0° | 120.1° |
| C16 | N2 | C17 | H17 | 56.1° | 176.0° |
| C16 | N2 | C17 | H17A | 63.9° | 56.0° |
| C16 | N2 | C17 | H17B | 176.1° | 64.0° |
| C17 | N2 | C15 | C11 | 171.1° | 66.1° |
| C17 | N2 | C15 | H15 | 50.4° | 54.0° |
| C17 | N2 | C15 | H15A | 68.2° | 173.9° |
| C17 | N2 | C16 | H16 | 57.8° | 64.0° |
| C17 | N2 | C16 | H16A | 177.8° | 56.0° |
| C17 | N2 | C16 | H16B | 62.2° | 176.1° |
| N2 | C17 | H17 | H17A | 120.0° | 120.0° |
| N2 | C17 | H17 | H17B | 120.0° | 120.0° |
| N2 | C17 | H17A | H17B | 120.0° | 120.0° |
| C3 | C4 | C9 | C10 | 0.0° | 0.0° |
| C4 | C3 | C12 | C11 | 0.6° | 0.0° |
| C3 | C4 | C9 | H9 | 180.0° | 179.9° |
| C4 | C3 | C12 | H12 | 179.4° | 180.0° |
| C12 | C3 | C4 | C9 | 0.2° | 0.0° |
| C3 | C12 | C11 | C10 | 0.9° | 0.0° |
| C3 | C12 | C11 | H12 | 180.0° | 180.0° |
| C3 | C12 | C11 | C15 | 179.3° | 180.0° |
| F3 | C14 | C13 | H13 | 173.4° | 60.0° |
| F3 | C14 | C13 | H13A | 67.2° | 60.0° |
| C4 | C9 | C10 | H9 | 180.0° | 179.9° |
| C4 | C9 | C10 | C11 | 0.3° | 0.1° |
| C4 | C9 | C10 | H10 | 179.6° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.3° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.7° |
| C7 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C7 | C8 | H8 | 179.8° | 179.7° |
| C8 | C7 | C6 | H6 | 179.8° | 179.8° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.7° | 0.1° |
| C9 | C10 | C11 | C15 | 179.3° | 180.0° |
| C10 | C11 | C12 | C15 | 178.5° | 180.0° |
| C11 | C10 | C9 | H9 | 179.7° | 180.0° |
| C10 | C11 | C12 | H12 | 179.1° | 180.0° |
| C10 | C11 | C15 | H15 | 40.6° | 30.1° |
| C10 | C11 | C15 | H15A | 159.2° | 150.1° |
| C12 | C11 | C10 | H10 | 179.2° | 180.0° |
| C12 | C11 | C15 | H15 | 137.9° | 150.0° |
| C12 | C11 | C15 | H15A | 19.3° | 30.0° |
| C15 | C11 | C10 | H10 | 0.7° | 0.1° |
| C15 | C11 | C12 | H12 | 0.7° | 0.0° |
| C11 | C15 | H15 | H15A | 117.8° | 120.0° |
| C14 | C13 | H13 | H13A | 119.0° | 120.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| H6 | C6 | C7 | H7 | 0.2° | 0.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| H9 | C9 | C10 | H10 | 0.4° | 0.1° |
| H16 | C16 | H16A | H16B | 120.0° | 119.9° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
