A1C6O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C3 | sing | 1.51Å | 1.51Å | |
| C6 | N | sing | 1.47Å | 1.46Å | |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| N | C7 | sing | 1.34Å | 1.34Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C9 | doub | 1.30Å | 1.32Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C8 | C10 | sing | 1.47Å | 1.48Å | |
| O | C10 | doub | 1.22Å | 1.23Å | |
| C10 | N2 | sing | 1.35Å | 1.34Å | |
| C11 | N2 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| N2 | C15 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| F | C21 | sing | 1.35Å | 1.35Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | O2 | sing | 1.45Å | 1.48Å | |
| C14 | C16 | sing | 1.51Å | 1.52Å | |
| O2 | C22 | sing | 1.35Å | 1.36Å | |
| C21 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.46Å | Aromatic |
| C22 | O1 | doub | 1.21Å | 1.21Å | |
| C22 | N3 | sing | 1.35Å | 1.35Å | |
| CL | C20 | sing | 1.74Å | 1.73Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | N3 | sing | 1.40Å | 1.39Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C | H | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.7° | 120.0° |
| C2 | C1 | C | 120.1° | 120.0° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C2 | C3 | C6 | 120.5° | 120.0° |
| C2 | C3 | C4 | 118.5° | 120.0° |
| C3 | C2 | H2 | 119.6° | 120.0° |
| C3 | C6 | N | 111.0° | 109.5° |
| C6 | C3 | C4 | 120.8° | 120.0° |
| C3 | C6 | H5 | 109.1° | 109.5° |
| C3 | C6 | H6 | 109.1° | 109.5° |
| C6 | N | C7 | 127.9° | 125.8° |
| C6 | N | N1 | 119.7° | 125.7° |
| N | C6 | H5 | 109.1° | 109.5° |
| N | C6 | H6 | 109.1° | 109.5° |
| C1 | C | C5 | 119.7° | 120.0° |
| C1 | C | H | 120.2° | 120.0° |
| C | C1 | H1 | 119.9° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | H3 | 119.6° | 120.0° |
| C4 | C5 | C | 120.1° | 120.0° |
| C5 | C4 | H3 | 119.7° | 120.0° |
| C4 | C5 | H4 | 119.9° | 120.0° |
| C5 | C | H | 120.1° | 120.0° |
| C | C5 | H4 | 119.9° | 120.0° |
| C7 | N | N1 | 112.3° | 108.5° |
| N | C7 | C8 | 106.9° | 107.5° |
| N | C7 | H7 | 126.5° | 126.3° |
| N | N1 | C9 | 104.6° | 108.8° |
| C7 | C8 | C9 | 104.1° | 107.1° |
| C7 | C8 | C10 | 123.0° | 126.4° |
| C8 | C7 | H7 | 126.5° | 126.3° |
| N1 | C9 | C8 | 112.0° | 108.1° |
| N1 | C9 | H8 | 124.0° | 125.9° |
| C9 | C8 | C10 | 132.9° | 126.5° |
| C8 | C9 | H8 | 124.0° | 126.0° |
| C8 | C10 | O | 117.7° | 120.0° |
| C8 | C10 | N2 | 120.4° | 120.0° |
| O | C10 | N2 | 121.9° | 119.9° |
| C10 | N2 | C11 | 127.8° | 120.6° |
| C10 | N2 | C15 | 119.3° | 120.7° |
| N2 | C11 | C12 | 109.6° | 108.8° |
| C11 | N2 | C15 | 112.7° | 118.7° |
| N2 | C11 | H10 | 109.4° | 109.6° |
| N2 | C11 | H9 | 109.4° | 109.6° |
| C11 | C12 | C13 | 110.5° | 109.4° |
| C12 | C11 | H10 | 109.4° | 109.6° |
| C12 | C11 | H9 | 109.4° | 109.6° |
| C11 | C12 | H11 | 109.2° | 109.5° |
| C11 | C12 | H12 | 109.2° | 109.5° |
| N2 | C15 | C14 | 113.1° | 108.8° |
| N2 | C15 | H15 | 108.6° | 109.6° |
| N2 | C15 | H16 | 108.6° | 109.7° |
| C15 | C14 | C13 | 107.9° | 109.5° |
| C15 | C14 | O2 | 106.1° | 109.5° |
| C15 | C14 | C16 | 116.0° | 109.6° |
| C14 | C15 | H15 | 108.6° | 109.5° |
| C14 | C15 | H16 | 108.6° | 109.6° |
| C12 | C13 | C14 | 112.7° | 109.5° |
| C13 | C12 | H11 | 109.2° | 109.5° |
| C13 | C12 | H12 | 109.2° | 109.5° |
| C12 | C13 | H14 | 108.7° | 109.5° |
| C12 | C13 | H13 | 108.6° | 109.4° |
| F | C21 | C16 | 120.8° | 120.1° |
| F | C21 | C20 | 118.4° | 120.1° |
| C13 | C14 | O2 | 106.3° | 109.6° |
| C13 | C14 | C16 | 110.9° | 109.6° |
| C14 | C13 | H14 | 108.6° | 109.5° |
| C14 | C13 | H13 | 108.7° | 109.4° |
| O2 | C14 | C16 | 109.1° | 109.1° |
| C14 | O2 | C22 | 122.0° | 117.3° |
| C14 | C16 | C21 | 126.3° | 120.8° |
| C14 | C16 | C17 | 115.7° | 119.1° |
| O2 | C22 | O1 | 117.8° | 119.8° |
| O2 | C22 | N3 | 116.9° | 120.5° |
| C16 | C21 | C20 | 120.9° | 119.8° |
| C21 | C16 | C17 | 117.9° | 120.1° |
| C21 | C20 | CL | 119.2° | 119.9° |
| C21 | C20 | C19 | 121.7° | 120.1° |
| C16 | C17 | N3 | 119.1° | 119.2° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| O1 | C22 | N3 | 125.0° | 119.7° |
| C22 | N3 | C17 | 123.5° | 119.8° |
| C22 | N3 | H19 | 118.2° | 120.0° |
| CL | C20 | C19 | 119.1° | 119.9° |
| C20 | C19 | C18 | 120.0° | 120.2° |
| C20 | C19 | H18 | 120.0° | 119.9° |
| N3 | C17 | C18 | 120.7° | 120.8° |
| C17 | N3 | H19 | 118.3° | 120.1° |
| C17 | C18 | C19 | 119.3° | 119.8° |
| C17 | C18 | H17 | 120.3° | 120.1° |
| C19 | C18 | H17 | 120.3° | 120.1° |
| C18 | C19 | H18 | 120.0° | 119.9° |
| H10 | C11 | H9 | 109.5° | 109.7° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H14 | C13 | H13 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.6° |
| H5 | C6 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 172.7° | 180.0° |
| C2 | C1 | C | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.0° | 0.0° |
| C2 | C1 | C | C5 | 2.0° | 0.0° |
| C2 | C1 | C | H | 178.0° | 179.8° |
| C2 | C3 | C6 | C4 | 174.6° | 180.0° |
| C2 | C3 | C6 | N | 120.4° | 90.0° |
| C3 | C2 | C1 | C | 0.2° | 0.0° |
| C2 | C3 | C4 | C5 | 2.5° | 0.0° |
| C3 | C2 | C1 | H1 | 179.8° | 179.9° |
| C2 | C3 | C4 | H3 | 177.5° | 180.0° |
| C2 | C3 | C6 | H5 | 0.2° | 30.0° |
| C2 | C3 | C6 | H6 | 119.4° | 150.0° |
| C3 | C6 | N | H5 | 120.2° | 120.1° |
| C3 | C6 | N | H6 | 120.3° | 120.0° |
| C6 | C3 | C4 | C5 | 172.2° | 180.0° |
| C3 | C6 | N | C7 | 100.4° | 125.0° |
| C3 | C6 | N | N1 | 77.6° | 55.3° |
| C6 | C3 | C2 | H2 | 7.3° | 0.0° |
| C6 | C3 | C4 | H3 | 7.8° | 0.0° |
| C3 | C6 | H5 | H6 | 119.3° | 120.0° |
| N | C6 | C3 | C4 | 54.2° | 90.0° |
| C6 | N | C7 | N1 | 178.1° | 179.7° |
| C6 | N | C7 | C8 | 177.9° | 179.7° |
| C6 | N | N1 | C9 | 178.4° | 179.7° |
| N | C6 | H5 | H6 | 119.3° | 120.0° |
| C6 | N | C7 | H7 | 2.1° | 0.3° |
| C1 | C | C5 | C4 | 1.6° | 0.0° |
| C1 | C | C5 | H | 180.0° | 179.7° |
| C | C1 | C2 | H2 | 179.8° | 179.9° |
| C1 | C | C5 | H4 | 178.4° | 179.8° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C | 0.7° | 0.0° |
| C4 | C3 | C2 | H2 | 178.0° | 179.9° |
| C3 | C4 | C5 | H4 | 179.3° | 179.7° |
| C4 | C3 | C6 | H5 | 174.4° | 149.9° |
| C4 | C3 | C6 | H6 | 66.0° | 30.0° |
| C4 | C5 | C | H4 | 180.0° | 179.8° |
| C4 | C5 | C | H | 178.4° | 179.8° |
| C5 | C | C1 | H1 | 178.0° | 180.0° |
| C | C5 | C4 | H3 | 179.3° | 180.0° |
| N | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | N | N1 | C9 | 0.1° | 0.0° |
| N | C7 | C8 | C9 | 0.4° | 0.0° |
| N | C7 | C8 | C10 | 178.0° | 180.0° |
| C7 | N | C6 | H5 | 139.4° | 115.0° |
| C7 | N | C6 | H6 | 19.9° | 5.0° |
| N1 | N | C7 | C8 | 0.2° | 0.0° |
| N | N1 | C9 | C8 | 0.4° | 0.0° |
| N1 | N | C6 | H5 | 42.7° | 64.7° |
| N1 | N | C6 | H6 | 162.2° | 175.3° |
| N1 | N | C7 | H7 | 179.9° | 180.0° |
| N | N1 | C9 | H8 | 179.6° | 180.0° |
| C7 | C8 | C9 | N1 | 0.5° | 0.0° |
| C7 | C8 | C9 | C10 | 178.2° | 180.0° |
| C7 | C8 | C10 | O | 31.2° | 28.9° |
| C7 | C8 | C10 | N2 | 147.2° | 151.1° |
| C7 | C8 | C9 | H8 | 179.5° | 180.0° |
| N1 | C9 | C8 | H8 | 180.0° | 180.0° |
| N1 | C9 | C8 | C10 | 177.7° | 180.0° |
| C9 | C8 | C10 | O | 146.8° | 151.1° |
| C9 | C8 | C10 | N2 | 34.9° | 28.9° |
| C9 | C8 | C7 | H7 | 179.6° | 180.0° |
| C8 | C10 | O | N2 | 178.3° | 180.0° |
| C8 | C10 | N2 | C11 | 17.2° | 6.5° |
| C8 | C10 | N2 | C15 | 168.1° | 173.6° |
| C10 | C8 | C7 | H7 | 1.9° | 0.0° |
| C10 | C8 | C9 | H8 | 2.3° | 0.0° |
| O | C10 | N2 | C11 | 161.1° | 173.6° |
| O | C10 | N2 | C15 | 13.6° | 6.4° |
| C10 | N2 | C11 | C15 | 175.0° | 180.0° |
| C10 | N2 | C11 | C12 | 126.6° | 126.4° |
| C10 | N2 | C15 | C14 | 124.9° | 126.5° |
| C10 | N2 | C11 | H10 | 6.5° | 113.9° |
| C10 | N2 | C11 | H9 | 113.4° | 6.5° |
| C10 | N2 | C15 | H15 | 114.6° | 6.7° |
| C10 | N2 | C15 | H16 | 4.4° | 113.6° |
| N2 | C11 | C12 | H10 | 120.0° | 119.8° |
| N2 | C11 | C12 | H9 | 120.0° | 119.8° |
| C11 | N2 | C15 | C14 | 59.6° | 53.5° |
| N2 | C11 | C12 | C13 | 55.4° | 54.7° |
| N2 | C11 | H10 | H9 | 119.9° | 120.3° |
| N2 | C11 | C12 | H11 | 64.7° | 65.3° |
| N2 | C11 | C12 | H12 | 175.5° | 174.6° |
| C11 | N2 | C15 | H15 | 60.9° | 173.2° |
| C11 | N2 | C15 | H16 | 179.8° | 66.4° |
| C12 | C11 | N2 | C15 | 58.4° | 53.6° |
| C11 | C12 | C13 | H11 | 120.2° | 120.0° |
| C11 | C12 | C13 | H12 | 120.1° | 120.0° |
| C11 | C12 | C13 | C14 | 54.7° | 61.2° |
| C12 | C11 | H10 | H9 | 119.9° | 120.4° |
| C11 | C12 | H11 | H12 | 119.6° | 120.0° |
| C11 | C12 | C13 | H14 | 175.2° | 178.7° |
| C11 | C12 | C13 | H13 | 65.8° | 58.7° |
| N2 | C15 | C14 | H15 | 120.5° | 119.8° |
| N2 | C15 | C14 | H16 | 120.6° | 119.9° |
| N2 | C15 | C14 | C13 | 54.4° | 54.5° |
| N2 | C15 | C14 | O2 | 59.1° | 65.7° |
| N2 | C15 | C14 | C16 | 179.5° | 174.6° |
| C15 | N2 | C11 | H10 | 178.5° | 66.2° |
| C15 | N2 | C11 | H9 | 61.6° | 173.5° |
| N2 | C15 | H15 | H16 | 118.4° | 120.4° |
| C15 | C14 | C13 | C12 | 52.5° | 61.2° |
| C15 | C14 | C13 | O2 | 113.4° | 120.1° |
| C15 | C14 | C13 | C16 | 128.1° | 120.2° |
| C15 | C14 | O2 | C16 | 125.7° | 119.9° |
| C15 | C14 | O2 | C22 | 168.9° | 75.2° |
| C15 | C14 | C16 | C21 | 33.3° | 87.0° |
| C15 | C14 | C16 | C17 | 149.3° | 92.9° |
| C15 | C14 | C13 | H14 | 173.0° | 178.8° |
| C15 | C14 | C13 | H13 | 68.0° | 58.8° |
| C14 | C15 | H15 | H16 | 118.3° | 120.3° |
| C12 | C13 | C14 | H14 | 120.5° | 120.0° |
| C12 | C13 | C14 | H13 | 120.5° | 120.0° |
| C12 | C13 | C14 | O2 | 60.9° | 59.0° |
| C12 | C13 | C14 | C16 | 179.4° | 178.7° |
| C13 | C12 | C11 | H10 | 175.4° | 65.1° |
| C13 | C12 | C11 | H9 | 64.6° | 174.5° |
| C13 | C12 | H11 | H12 | 119.5° | 120.1° |
| C12 | C13 | H14 | H13 | 118.5° | 120.0° |
| F | C21 | C16 | C14 | 0.1° | 0.4° |
| F | C21 | C16 | C20 | 177.8° | 180.0° |
| F | C21 | C16 | C17 | 177.2° | 179.7° |
| F | C21 | C20 | CL | 1.7° | 0.1° |
| F | C21 | C20 | C19 | 176.4° | 179.9° |
| C13 | C14 | O2 | C16 | 119.7° | 120.0° |
| C13 | C14 | O2 | C22 | 76.5° | 164.7° |
| C13 | C14 | C16 | C21 | 90.2° | 33.1° |
| C13 | C14 | C16 | C17 | 87.1° | 147.0° |
| C14 | C13 | C12 | H11 | 65.5° | 58.7° |
| C14 | C13 | C12 | H12 | 174.8° | 178.8° |
| C14 | C13 | H14 | H13 | 118.5° | 119.9° |
| C13 | C14 | C15 | H15 | 66.1° | 174.3° |
| C13 | C14 | C15 | H16 | 175.0° | 65.5° |
| O2 | C14 | C16 | C21 | 153.0° | 153.0° |
| O2 | C14 | C16 | C17 | 29.6° | 27.0° |
| C14 | O2 | C22 | O1 | 160.3° | 143.1° |
| C14 | O2 | C22 | N3 | 26.2° | 37.0° |
| O2 | C14 | C13 | H14 | 59.6° | 61.1° |
| O2 | C14 | C13 | H13 | 178.6° | 179.0° |
| O2 | C14 | C15 | H15 | 179.7° | 54.1° |
| O2 | C14 | C15 | H16 | 61.4° | 174.4° |
| C16 | C14 | O2 | C22 | 43.2° | 44.7° |
| C14 | C16 | C21 | C17 | 177.3° | 179.9° |
| C14 | C16 | C21 | C20 | 177.9° | 179.6° |
| C14 | C16 | C17 | N3 | 3.6° | 1.1° |
| C14 | C16 | C17 | C18 | 177.5° | 179.3° |
| C16 | C14 | C13 | H14 | 58.9° | 58.6° |
| C16 | C14 | C13 | H13 | 60.2° | 61.3° |
| C16 | C14 | C15 | H15 | 59.0° | 65.6° |
| C16 | C14 | C15 | H16 | 59.9° | 54.7° |
| O2 | C22 | O1 | N3 | 172.9° | 179.9° |
| O2 | C22 | N3 | C17 | 6.3° | 7.1° |
| O2 | C22 | N3 | H19 | 173.6° | 172.9° |
| C16 | C21 | C20 | CL | 179.6° | 180.0° |
| C16 | C21 | C20 | C19 | 1.5° | 0.0° |
| C21 | C16 | C17 | N3 | 178.8° | 179.0° |
| C21 | C16 | C17 | C18 | 0.1° | 0.6° |
| C20 | C21 | C16 | C17 | 0.6° | 0.4° |
| C21 | C20 | CL | C19 | 178.1° | 180.0° |
| C21 | C20 | C19 | C18 | 1.6° | 0.2° |
| C21 | C20 | C19 | H18 | 178.4° | 179.8° |
| C16 | C17 | N3 | C22 | 17.0° | 10.8° |
| C16 | C17 | N3 | C18 | 178.9° | 179.6° |
| C16 | C17 | C18 | C19 | 0.0° | 0.4° |
| C16 | C17 | C18 | H17 | 180.0° | 179.6° |
| C16 | C17 | N3 | H19 | 163.0° | 169.2° |
| O1 | C22 | N3 | C17 | 166.7° | 173.0° |
| O1 | C22 | N3 | H19 | 13.4° | 7.0° |
| C22 | N3 | C17 | H19 | 180.0° | 180.0° |
| C22 | N3 | C17 | C18 | 162.0° | 168.8° |
| CL | C20 | C19 | C18 | 179.7° | 179.8° |
| CL | C20 | C19 | H18 | 0.3° | 0.2° |
| C20 | C19 | C18 | C17 | 0.8° | 0.0° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C20 | C19 | C18 | H17 | 179.2° | 180.0° |
| N3 | C17 | C18 | C19 | 178.9° | 179.2° |
| N3 | C17 | C18 | H17 | 1.1° | 0.8° |
| C17 | C18 | C19 | H17 | 180.0° | 180.0° |
| C17 | C18 | C19 | H18 | 179.2° | 179.9° |
| C18 | C17 | N3 | H19 | 18.1° | 11.2° |
| H | C | C1 | H1 | 2.0° | 0.2° |
| H | C | C5 | H4 | 1.6° | 0.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.1° |
| H10 | C11 | C12 | H11 | 55.3° | 174.9° |
| H10 | C11 | C12 | H12 | 64.4° | 54.9° |
| H9 | C11 | C12 | H11 | 175.2° | 54.5° |
| H9 | C11 | C12 | H12 | 55.5° | 65.5° |
| H11 | C12 | C13 | H14 | 55.0° | 61.3° |
| H11 | C12 | C13 | H13 | 174.0° | 178.7° |
| H12 | C12 | C13 | H14 | 64.7° | 58.8° |
| H12 | C12 | C13 | H13 | 54.3° | 61.2° |
| H17 | C18 | C19 | H18 | 0.8° | 0.1° |
| H3 | C4 | C5 | H4 | 0.7° | 0.3° |
