O83
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 | 1.39Å | |
| N1 | C4 | sing | 1.38Å | 1.33Å | Aromatic |
| N1 | C13 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.47Å | 1.34Å | Aromatic |
| C2 | C8 | sing | 1.39Å | 1.34Å | Aromatic |
| F2 | C14 | sing | 1.40Å | 1.36Å | |
| N2 | C15 | sing | 1.47Å | 1.47Å | |
| N2 | C16 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | doub | 1.40Å | 1.34Å | Aromatic |
| C3 | C12 | sing | 1.39Å | 1.33Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.34Å | 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 | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C15 | sing | 1.51Å | 1.40Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| 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 | |
| C14 | H14 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 107.9° | 108.4° |
| N1 | C1 | C5 | 130.3° | 132.3° |
| C1 | N1 | C4 | 108.7° | 110.3° |
| C1 | N1 | C13 | 121.0° | 124.9° |
| C2 | C1 | C5 | 121.8° | 119.3° |
| C1 | C2 | C3 | 108.0° | 106.5° |
| C1 | C2 | C8 | 120.6° | 120.0° |
| C1 | C5 | C6 | 120.3° | 120.0° |
| C1 | C5 | H5 | 119.8° | 120.0° |
| F1 | C14 | F2 | 110.0° | 109.5° |
| F1 | C14 | C13 | 110.6° | 109.5° |
| F1 | C14 | H14 | 109.0° | 109.4° |
| C4 | N1 | C13 | 130.2° | 124.9° |
| N1 | C4 | C3 | 107.4° | 108.4° |
| N1 | C4 | C9 | 131.3° | 132.3° |
| N1 | C13 | C14 | 110.7° | 109.4° |
| N1 | C13 | H13 | 109.2° | 109.4° |
| N1 | C13 | H13A | 109.2° | 109.5° |
| C3 | C2 | C8 | 131.4° | 133.5° |
| C2 | C3 | C4 | 108.0° | 106.5° |
| C2 | C3 | C12 | 131.2° | 133.5° |
| C2 | C8 | C7 | 120.2° | 119.8° |
| C2 | C8 | H8 | 119.9° | 120.1° |
| F2 | C14 | C13 | 110.6° | 109.5° |
| F2 | C14 | H14 | 109.4° | 109.5° |
| C15 | N2 | C16 | 109.7° | 111.0° |
| N2 | C15 | C11 | 114.1° | 109.5° |
| C15 | N2 | HN2 | 109.4° | 111.0° |
| N2 | C15 | H15 | 108.3° | 109.5° |
| N2 | C15 | H15A | 108.3° | 109.5° |
| C16 | N2 | HN2 | 109.4° | 111.0° |
| N2 | C16 | H16 | 109.5° | 109.5° |
| N2 | C16 | H16A | 109.5° | 109.4° |
| N2 | C16 | H16B | 109.5° | 109.5° |
| C4 | C3 | C12 | 120.7° | 120.0° |
| C3 | C4 | C9 | 121.3° | 119.3° |
| C3 | C12 | C11 | 120.7° | 119.8° |
| C3 | C12 | H12 | 119.7° | 120.1° |
| C4 | C9 | C10 | 120.4° | 120.0° |
| C4 | C9 | H9 | 119.8° | 119.9° |
| C5 | C6 | C7 | 118.1° | 120.6° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | H6 | 121.0° | 119.7° |
| C6 | C7 | C8 | 119.1° | 120.2° |
| C7 | C6 | H6 | 121.0° | 119.7° |
| C6 | C7 | H7 | 120.5° | 119.9° |
| C8 | C7 | H7 | 120.4° | 119.9° |
| C7 | C8 | H8 | 119.9° | 120.1° |
| C9 | C10 | C11 | 118.3° | 120.6° |
| C10 | C9 | H9 | 119.8° | 120.0° |
| C9 | C10 | H10 | 120.8° | 119.8° |
| C10 | C11 | C12 | 118.6° | 120.3° |
| C10 | C11 | C15 | 120.7° | 119.9° |
| C11 | C10 | H10 | 120.9° | 119.7° |
| C12 | C11 | C15 | 120.7° | 119.9° |
| C11 | C12 | H12 | 119.7° | 120.1° |
| C11 | C15 | H15 | 108.3° | 109.5° |
| C11 | C15 | H15A | 108.3° | 109.5° |
| C14 | C13 | H13 | 109.1° | 109.5° |
| C14 | C13 | H13A | 109.2° | 109.5° |
| C13 | C14 | H14 | 107.1° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.4° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.4° | 109.5° |
| H16A | C16 | H16B | 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° | 179.7° |
| C1 | N1 | C4 | C13 | 179.8° | 179.9° |
| N1 | C1 | C2 | C3 | 0.1° | 0.0° |
| N1 | C1 | C2 | C8 | 179.9° | 179.9° |
| C1 | N1 | C4 | C3 | 0.2° | 0.0° |
| C1 | N1 | C4 | C9 | 179.8° | 179.9° |
| N1 | C1 | C5 | C6 | 179.9° | 179.9° |
| C1 | N1 | C13 | C14 | 97.8° | 90.1° |
| N1 | C1 | C5 | H5 | 0.1° | 0.2° |
| C1 | N1 | C13 | H13 | 142.0° | 149.9° |
| C1 | N1 | C13 | H13A | 22.4° | 29.9° |
| C2 | C1 | N1 | C4 | 0.0° | 0.0° |
| C2 | C1 | N1 | C13 | 179.8° | 179.9° |
| C1 | C2 | C3 | C8 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | C12 | 179.9° | 180.0° |
| C2 | C1 | C5 | C6 | 0.0° | 0.3° |
| C1 | C2 | C8 | C7 | 0.1° | 0.1° |
| C2 | C1 | C5 | H5 | 180.0° | 179.8° |
| C1 | C2 | C8 | H8 | 179.9° | 180.0° |
| C5 | C1 | N1 | C4 | 179.9° | 179.7° |
| C5 | C1 | N1 | C13 | 0.3° | 0.4° |
| C5 | C1 | C2 | C3 | 179.9° | 179.7° |
| C5 | C1 | C2 | C8 | 0.0° | 0.2° |
| C1 | C5 | C6 | H5 | 180.0° | 179.9° |
| C1 | C5 | C6 | C7 | 0.0° | 0.1° |
| C1 | C5 | C6 | H6 | 180.0° | 180.0° |
| F1 | C14 | C13 | N1 | 62.1° | 65.0° |
| F1 | C14 | F2 | C13 | 122.5° | 120.0° |
| F1 | C14 | F2 | H14 | 119.8° | 120.0° |
| F1 | C14 | C13 | H14 | 118.7° | 120.0° |
| F1 | C14 | C13 | H13 | 58.1° | 55.0° |
| F1 | C14 | C13 | H13A | 177.7° | 175.0° |
| N1 | C4 | C3 | C2 | 0.2° | 0.0° |
| N1 | C4 | C3 | C9 | 179.7° | 180.0° |
| N1 | C4 | C3 | C12 | 180.0° | 180.0° |
| N1 | C4 | C9 | C10 | 179.8° | 180.0° |
| C4 | N1 | C13 | C14 | 82.0° | 90.0° |
| N1 | C4 | C9 | H9 | 0.2° | 0.0° |
| C4 | N1 | C13 | H13 | 38.2° | 30.0° |
| C4 | N1 | C13 | H13A | 157.8° | 150.0° |
| N1 | C13 | C14 | F2 | 175.8° | 175.0° |
| C13 | N1 | C4 | C3 | 179.6° | 179.9° |
| C13 | N1 | C4 | C9 | 0.0° | 0.0° |
| N1 | C13 | C14 | H13 | 120.2° | 120.0° |
| N1 | C13 | C14 | H13A | 120.2° | 120.0° |
| N1 | C13 | H13 | H13A | 119.5° | 120.0° |
| N1 | C13 | C14 | H14 | 56.6° | 55.0° |
| C2 | C3 | C4 | C12 | 179.7° | 180.0° |
| C2 | C3 | C4 | C9 | 179.9° | 180.0° |
| C3 | C2 | C8 | C7 | 180.0° | 180.0° |
| C2 | C3 | C12 | C11 | 179.8° | 180.0° |
| C3 | C2 | C8 | H8 | 0.0° | 0.1° |
| C2 | C3 | C12 | H12 | 0.2° | 0.1° |
| C8 | C2 | C3 | C4 | 179.9° | 179.9° |
| C8 | C2 | C3 | C12 | 0.1° | 0.1° |
| C2 | C8 | C7 | C6 | 0.1° | 0.3° |
| C2 | C8 | C7 | H8 | 180.0° | 179.9° |
| C2 | C8 | C7 | H7 | 179.9° | 180.0° |
| F2 | C14 | C13 | H14 | 119.2° | 120.1° |
| F2 | C14 | C13 | H13 | 64.0° | 65.0° |
| F2 | C14 | C13 | H13A | 55.6° | 55.1° |
| C15 | N2 | C16 | HN2 | 120.0° | 123.9° |
| N2 | C15 | C11 | C10 | 85.8° | 90.0° |
| N2 | C15 | C11 | C12 | 95.0° | 90.0° |
| N2 | C15 | C11 | H15 | 120.7° | 120.1° |
| N2 | C15 | C11 | H15A | 120.7° | 120.0° |
| N2 | C15 | H15 | H15A | 117.9° | 120.0° |
| C15 | N2 | C16 | H16 | 180.0° | 180.0° |
| C15 | N2 | C16 | H16A | 60.0° | 60.0° |
| C15 | N2 | C16 | H16B | 60.0° | 60.0° |
| C16 | N2 | C15 | C11 | 178.9° | 180.0° |
| C16 | N2 | C15 | H15 | 60.5° | 60.0° |
| C16 | N2 | C15 | H15A | 58.2° | 60.0° |
| N2 | C16 | H16 | H16A | 120.0° | 120.0° |
| N2 | C16 | H16 | H16B | 120.0° | 120.0° |
| N2 | C16 | H16A | H16B | 120.0° | 120.0° |
| C3 | C4 | C9 | C10 | 0.2° | 0.0° |
| C4 | C3 | C12 | C11 | 0.1° | 0.0° |
| C3 | C4 | C9 | H9 | 179.8° | 180.0° |
| C4 | C3 | C12 | H12 | 179.9° | 180.0° |
| C12 | C3 | C4 | C9 | 0.3° | 0.0° |
| C3 | C12 | C11 | C10 | 0.3° | 0.0° |
| C3 | C12 | C11 | H12 | 180.0° | 179.9° |
| C3 | C12 | C11 | C15 | 179.5° | 180.0° |
| C4 | C9 | C10 | H9 | 180.0° | 180.0° |
| C4 | C9 | C10 | C11 | 0.2° | 0.0° |
| C4 | C9 | C10 | H10 | 179.8° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.3° |
| C5 | C6 | C7 | H7 | 179.9° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 179.7° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 179.9° | 179.8° |
| C8 | C7 | C6 | H6 | 179.9° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C9 | C10 | C11 | C15 | 179.6° | 180.0° |
| C10 | C11 | C12 | C15 | 179.2° | 180.0° |
| C11 | C10 | C9 | H9 | 179.8° | 180.0° |
| C10 | C11 | C12 | H12 | 179.7° | 180.0° |
| C10 | C11 | C15 | H15 | 153.6° | 30.1° |
| C10 | C11 | C15 | H15A | 34.9° | 150.0° |
| C12 | C11 | C10 | H10 | 179.6° | 180.0° |
| C12 | C11 | C15 | H15 | 25.6° | 150.0° |
| C12 | C11 | C15 | H15A | 144.3° | 30.0° |
| C11 | C15 | N2 | HN2 | 61.1° | 56.1° |
| C15 | C11 | C10 | H10 | 0.4° | 0.0° |
| C15 | C11 | C12 | H12 | 0.5° | 0.0° |
| C11 | C15 | H15 | H15A | 117.9° | 120.0° |
| C14 | C13 | H13 | H13A | 119.4° | 120.1° |
| HN2 | N2 | C15 | H15 | 59.6° | 64.0° |
| HN2 | N2 | C15 | H15A | 178.2° | 176.1° |
| HN2 | N2 | C16 | H16 | 60.0° | 56.1° |
| HN2 | N2 | C16 | H16A | 180.0° | 176.1° |
| HN2 | N2 | C16 | H16B | 60.0° | 64.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| H6 | C6 | C7 | H7 | 0.1° | 0.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.1° |
| H9 | C9 | C10 | H10 | 0.2° | 0.0° |
| H13 | C13 | C14 | H14 | 176.8° | 174.9° |
| H13A | C13 | C14 | H14 | 63.6° | 65.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.1° |
