O82
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 | 1.34Å | Aromatic |
| C1 | C5 | sing | 1.39Å | 1.33Å | Aromatic |
| F1 | C14 | sing | 1.40Å | 1.35Å | |
| 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 |
| 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 | 1.34Å | 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 | 1.53Å | |
| 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 | |
| C14 | H14A | 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 | 107.7° | 108.4° |
| N1 | C1 | C5 | 130.6° | 132.3° |
| C1 | N1 | C4 | 108.8° | 110.3° |
| C1 | N1 | C13 | 123.0° | 124.9° |
| C2 | C1 | C5 | 121.7° | 119.3° |
| C1 | C2 | C3 | 108.1° | 106.5° |
| C1 | C2 | C8 | 120.6° | 120.0° |
| C1 | C5 | C6 | 120.4° | 120.1° |
| C1 | C5 | H5 | 119.8° | 120.0° |
| F1 | C14 | C13 | 111.5° | 109.4° |
| F1 | C14 | H14 | 108.9° | 109.5° |
| F1 | C14 | H14A | 109.0° | 109.5° |
| C4 | N1 | C13 | 128.2° | 124.9° |
| N1 | C4 | C3 | 107.5° | 108.4° |
| N1 | C4 | C9 | 131.0° | 132.3° |
| N1 | C13 | C14 | 112.6° | 109.4° |
| N1 | C13 | H13 | 108.7° | 109.5° |
| N1 | C13 | H13A | 108.7° | 109.4° |
| C3 | C2 | C8 | 131.3° | 133.5° |
| C2 | C3 | C4 | 107.9° | 106.5° |
| C2 | C3 | C12 | 131.6° | 133.5° |
| C2 | C8 | C7 | 119.9° | 119.8° |
| C2 | C8 | H8 | 120.0° | 120.1° |
| C15 | N2 | C16 | 109.3° | 111.0° |
| N2 | C15 | C11 | 113.8° | 109.4° |
| C15 | N2 | HN2 | 109.5° | 111.0° |
| N2 | C15 | H15 | 108.4° | 109.5° |
| N2 | C15 | H15A | 108.4° | 109.4° |
| C16 | N2 | HN2 | 109.5° | 111.0° |
| N2 | C16 | H16 | 109.5° | 109.5° |
| N2 | C16 | H16A | 109.5° | 109.4° |
| N2 | C16 | H16B | 109.5° | 109.4° |
| C4 | C3 | C12 | 120.6° | 120.0° |
| C3 | C4 | C9 | 121.5° | 119.3° |
| C3 | C12 | C11 | 120.5° | 119.8° |
| C3 | C12 | H12 | 119.8° | 120.1° |
| C4 | C9 | C10 | 120.5° | 120.0° |
| C4 | C9 | H9 | 119.7° | 120.0° |
| C5 | C6 | C7 | 118.0° | 120.5° |
| C6 | C5 | H5 | 119.8° | 119.9° |
| C5 | C6 | H6 | 121.0° | 119.7° |
| C6 | C7 | C8 | 119.3° | 120.3° |
| C7 | C6 | H6 | 121.0° | 119.7° |
| C6 | C7 | H7 | 120.3° | 119.9° |
| C8 | C7 | H7 | 120.3° | 119.8° |
| C7 | C8 | H8 | 120.0° | 120.2° |
| C9 | C10 | C11 | 118.0° | 120.6° |
| C10 | C9 | H9 | 119.7° | 120.0° |
| C9 | C10 | H10 | 121.0° | 119.7° |
| C10 | C11 | C12 | 118.9° | 120.2° |
| C10 | C11 | C15 | 120.2° | 119.9° |
| C11 | C10 | H10 | 121.0° | 119.7° |
| C12 | C11 | C15 | 120.9° | 119.9° |
| C11 | C12 | H12 | 119.7° | 120.1° |
| C11 | C15 | H15 | 108.4° | 109.5° |
| C11 | C15 | H15A | 108.4° | 109.5° |
| C14 | C13 | H13 | 108.7° | 109.5° |
| C14 | C13 | H13A | 108.7° | 109.5° |
| C13 | C14 | H14 | 109.0° | 109.5° |
| C13 | C14 | H14A | 109.0° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 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 | 179.7° | 179.8° |
| C1 | N1 | C4 | C13 | 179.4° | 180.0° |
| N1 | C1 | C2 | C3 | 0.1° | 0.0° |
| N1 | C1 | C2 | C8 | 179.9° | 180.0° |
| C1 | N1 | C4 | C3 | 0.5° | 0.0° |
| C1 | N1 | C4 | C9 | 179.8° | 180.0° |
| N1 | C1 | C5 | C6 | 179.9° | 179.9° |
| C1 | N1 | C13 | C14 | 98.1° | 90.0° |
| N1 | C1 | C5 | H5 | 0.1° | 0.0° |
| C1 | N1 | C13 | H13 | 141.4° | 150.0° |
| C1 | N1 | C13 | H13A | 22.4° | 30.0° |
| C2 | C1 | N1 | C4 | 0.4° | 0.0° |
| C2 | C1 | N1 | C13 | 179.8° | 180.0° |
| C1 | C2 | C3 | C8 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | C12 | 179.9° | 180.0° |
| C2 | C1 | C5 | C6 | 0.4° | 0.2° |
| C1 | C2 | C8 | C7 | 0.1° | 0.1° |
| C2 | C1 | C5 | H5 | 179.6° | 179.7° |
| C1 | C2 | C8 | H8 | 179.9° | 180.0° |
| C5 | C1 | N1 | C4 | 180.0° | 179.7° |
| C5 | C1 | N1 | C13 | 0.6° | 0.3° |
| C5 | C1 | C2 | C3 | 179.7° | 179.8° |
| C5 | C1 | C2 | C8 | 0.3° | 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 | 61.7° | 180.0° |
| F1 | C14 | C13 | H14 | 120.3° | 120.0° |
| F1 | C14 | C13 | H14A | 120.3° | 120.0° |
| F1 | C14 | C13 | H13 | 58.8° | 60.0° |
| F1 | C14 | C13 | H13A | 177.8° | 60.0° |
| F1 | C14 | H14 | H14A | 119.0° | 120.0° |
| N1 | C4 | C3 | C2 | 0.4° | 0.0° |
| N1 | C4 | C3 | C9 | 179.4° | 180.0° |
| N1 | C4 | C3 | C12 | 179.9° | 180.0° |
| N1 | C4 | C9 | C10 | 179.5° | 180.0° |
| C4 | N1 | C13 | C14 | 82.6° | 90.0° |
| N1 | C4 | C9 | H9 | 0.5° | 0.0° |
| C4 | N1 | C13 | H13 | 37.9° | 30.0° |
| C4 | N1 | C13 | H13A | 156.9° | 150.0° |
| C13 | N1 | C4 | C3 | 179.9° | 180.0° |
| C13 | N1 | C4 | C9 | 0.8° | 0.0° |
| N1 | C13 | C14 | H13 | 120.5° | 120.0° |
| N1 | C13 | C14 | H13A | 120.5° | 120.0° |
| N1 | C13 | H13 | H13A | 118.6° | 120.0° |
| N1 | C13 | C14 | H14 | 58.6° | 60.0° |
| N1 | C13 | C14 | H14A | 178.0° | 60.0° |
| C2 | C3 | C4 | C12 | 179.7° | 180.0° |
| C2 | C3 | C4 | C9 | 179.8° | 180.0° |
| C3 | C2 | C8 | C7 | 179.9° | 180.0° |
| C2 | C3 | C12 | C11 | 179.7° | 180.0° |
| C3 | C2 | C8 | H8 | 0.1° | 0.1° |
| C2 | C3 | C12 | H12 | 0.3° | 0.1° |
| C8 | C2 | C3 | C4 | 179.8° | 179.9° |
| C8 | C2 | C3 | C12 | 0.1° | 0.1° |
| C2 | C8 | C7 | C6 | 0.4° | 0.4° |
| C2 | C8 | C7 | H8 | 180.0° | 179.9° |
| C2 | C8 | C7 | H7 | 179.6° | 180.0° |
| C15 | N2 | C16 | HN2 | 120.0° | 124.0° |
| N2 | C15 | C11 | C10 | 88.1° | 90.0° |
| N2 | C15 | C11 | C12 | 93.2° | 90.0° |
| N2 | C15 | C11 | H15 | 120.6° | 120.0° |
| N2 | C15 | C11 | H15A | 120.6° | 119.9° |
| N2 | C15 | H15 | H15A | 118.0° | 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 | 179.1° | 180.0° |
| C16 | N2 | C15 | H15 | 60.3° | 60.0° |
| C16 | N2 | C15 | H15A | 58.5° | 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 | 0.3° | 0.0° |
| C4 | C3 | C12 | C11 | 0.0° | 0.0° |
| C3 | C4 | C9 | H9 | 179.7° | 180.0° |
| C4 | C3 | C12 | H12 | 180.0° | 180.0° |
| C12 | C3 | C4 | C9 | 0.5° | 0.0° |
| C3 | C12 | C11 | C10 | 0.5° | 0.0° |
| C3 | C12 | C11 | H12 | 180.0° | 179.9° |
| C3 | C12 | C11 | C15 | 179.3° | 180.0° |
| C4 | C9 | C10 | H9 | 180.0° | 180.0° |
| C4 | C9 | C10 | C11 | 0.3° | 0.0° |
| C4 | C9 | C10 | H10 | 179.7° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.4° |
| C5 | C6 | C7 | H7 | 179.6° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.6° |
| C7 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C7 | C8 | H8 | 179.6° | 179.7° |
| C8 | C7 | C6 | H6 | 179.7° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.7° | 0.0° |
| C9 | C10 | C11 | C15 | 179.4° | 180.0° |
| C10 | C11 | C12 | C15 | 178.7° | 179.9° |
| C11 | C10 | C9 | H9 | 179.7° | 180.0° |
| C10 | C11 | C12 | H12 | 179.5° | 180.0° |
| C10 | C11 | C15 | H15 | 151.2° | 30.0° |
| C10 | C11 | C15 | H15A | 32.5° | 150.0° |
| C12 | C11 | C10 | H10 | 179.3° | 180.0° |
| C12 | C11 | C15 | H15 | 27.5° | 150.0° |
| C12 | C11 | C15 | H15A | 146.2° | 29.9° |
| C11 | C15 | N2 | HN2 | 60.9° | 56.0° |
| C15 | C11 | C10 | H10 | 0.6° | 0.0° |
| C15 | C11 | C12 | H12 | 0.8° | 0.1° |
| C11 | C15 | H15 | H15A | 118.0° | 120.1° |
| C14 | C13 | H13 | H13A | 118.5° | 120.0° |
| C13 | C14 | H14 | H14A | 119.1° | 120.0° |
| HN2 | N2 | C15 | H15 | 59.7° | 64.0° |
| HN2 | N2 | C15 | H15A | 178.4° | 176.0° |
| HN2 | N2 | C16 | H16 | 60.0° | 56.0° |
| HN2 | N2 | C16 | H16A | 179.9° | 176.0° |
| HN2 | N2 | C16 | H16B | 60.0° | 64.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| H6 | C6 | C7 | H7 | 0.4° | 0.1° |
| H7 | C7 | C8 | H8 | 0.4° | 0.1° |
| H9 | C9 | C10 | H10 | 0.3° | 0.0° |
| H13 | C13 | C14 | H14 | 179.1° | 60.0° |
| H13 | C13 | C14 | H14A | 61.5° | 180.0° |
| H13A | C13 | C14 | H14 | 61.9° | 180.0° |
| H13A | C13 | C14 | H14A | 57.5° | 60.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
