A1C6X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | N | sing | 1.40Å | 1.43Å | |
| N4 | C6 | sing | 1.38Å | 1.34Å | |
| N | C6 | sing | 1.35Å | 1.36Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| C7 | C8 | sing | 1.42Å | 1.40Å | Aromatic |
| C7 | C9 | sing | 1.47Å | 1.49Å | |
| C9 | O | doub | 1.22Å | 1.23Å | |
| C9 | N2 | sing | 1.35Å | 1.35Å | |
| C10 | N2 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| N2 | C14 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | O2 | sing | 1.45Å | 1.48Å | |
| C13 | C15 | sing | 1.51Å | 1.50Å | |
| O2 | C21 | sing | 1.35Å | 1.37Å | |
| F | C20 | sing | 1.35Å | 1.34Å | |
| O1 | C21 | doub | 1.22Å | 1.22Å | |
| C21 | N3 | sing | 1.35Å | 1.34Å | |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| N3 | C16 | sing | 1.40Å | 1.40Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | CL | sing | 1.74Å | 1.73Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C | H | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | 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 | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 120.3° | 120.1° |
| C1 | C | C5 | 120.0° | 120.1° |
| C1 | C | H | 120.0° | 119.9° |
| C | C1 | H1 | 119.9° | 120.0° |
| C1 | C2 | C3 | 119.8° | 119.9° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | H2 | 120.1° | 120.1° |
| C | C5 | C4 | 120.5° | 120.1° |
| C5 | C | H | 120.0° | 119.9° |
| C | C5 | H4 | 119.8° | 120.0° |
| C2 | C3 | C4 | 119.8° | 119.9° |
| C2 | C3 | N | 119.8° | 120.1° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C5 | C4 | C3 | 119.5° | 119.9° |
| C5 | C4 | H3 | 120.2° | 120.1° |
| C4 | C5 | H4 | 119.8° | 119.9° |
| C4 | C3 | N | 120.0° | 120.0° |
| C3 | C4 | H3 | 120.2° | 120.1° |
| C3 | N | C6 | 129.2° | 125.8° |
| C3 | N | N1 | 117.9° | 125.8° |
| N4 | C6 | N | 124.0° | 126.5° |
| N4 | C6 | C7 | 129.5° | 126.4° |
| C6 | N4 | H18 | 109.5° | 120.0° |
| C6 | N4 | H17 | 109.4° | 120.0° |
| C6 | N | N1 | 111.8° | 108.5° |
| N | C6 | C7 | 106.5° | 107.1° |
| N | N1 | C8 | 104.7° | 109.3° |
| C6 | C7 | C8 | 104.6° | 107.0° |
| C6 | C7 | C9 | 121.3° | 126.5° |
| N1 | C8 | C7 | 112.3° | 108.2° |
| N1 | C8 | H5 | 123.9° | 125.9° |
| C8 | C7 | C9 | 133.6° | 126.5° |
| C7 | C8 | H5 | 123.8° | 125.9° |
| C7 | C9 | O | 117.8° | 120.0° |
| C7 | C9 | N2 | 120.2° | 120.0° |
| O | C9 | N2 | 121.9° | 120.0° |
| C9 | N2 | C10 | 128.8° | 120.7° |
| C9 | N2 | C14 | 119.6° | 120.7° |
| N2 | C10 | C11 | 109.7° | 108.8° |
| C10 | N2 | C14 | 111.6° | 118.7° |
| N2 | C10 | H6 | 109.4° | 109.6° |
| N2 | C10 | H7 | 109.4° | 109.6° |
| C10 | C11 | C12 | 109.7° | 109.3° |
| C11 | C10 | H6 | 109.4° | 109.6° |
| C11 | C10 | H7 | 109.4° | 109.6° |
| C10 | C11 | H9 | 109.4° | 109.5° |
| C10 | C11 | H8 | 109.4° | 109.5° |
| N2 | C14 | C13 | 110.6° | 108.8° |
| N2 | C14 | H13 | 109.2° | 109.5° |
| N2 | C14 | H12 | 109.2° | 109.7° |
| C11 | C12 | C13 | 112.2° | 109.6° |
| C12 | C11 | H9 | 109.4° | 109.5° |
| C12 | C11 | H8 | 109.4° | 109.5° |
| C11 | C12 | H10 | 108.8° | 109.5° |
| C11 | C12 | H11 | 108.8° | 109.4° |
| C14 | C13 | C12 | 108.7° | 109.4° |
| C14 | C13 | O2 | 103.3° | 109.5° |
| C14 | C13 | C15 | 117.3° | 109.5° |
| C13 | C14 | H13 | 109.2° | 109.6° |
| C13 | C14 | H12 | 109.2° | 109.7° |
| C12 | C13 | O2 | 105.7° | 109.6° |
| C12 | C13 | C15 | 110.4° | 109.6° |
| C13 | C12 | H10 | 108.8° | 109.4° |
| C13 | C12 | H11 | 108.8° | 109.5° |
| O2 | C13 | C15 | 110.7° | 109.2° |
| C13 | O2 | C21 | 118.5° | 117.3° |
| C13 | C15 | C20 | 124.2° | 120.8° |
| C13 | C15 | C16 | 116.6° | 119.1° |
| O2 | C21 | O1 | 118.2° | 119.7° |
| O2 | C21 | N3 | 116.7° | 120.7° |
| F | C20 | C15 | 121.4° | 120.1° |
| F | C20 | C19 | 117.5° | 120.1° |
| O1 | C21 | N3 | 124.8° | 119.7° |
| C21 | N3 | C16 | 123.6° | 119.8° |
| C21 | N3 | H16 | 118.2° | 120.2° |
| C20 | C15 | C16 | 119.0° | 120.1° |
| C15 | C20 | C19 | 121.1° | 119.8° |
| C15 | C16 | N3 | 119.6° | 119.3° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C20 | C19 | CL | 119.5° | 119.9° |
| C20 | C19 | C18 | 119.7° | 120.2° |
| N3 | C16 | C17 | 120.5° | 120.7° |
| C16 | N3 | H16 | 118.2° | 120.1° |
| C16 | C17 | C18 | 119.9° | 119.8° |
| C16 | C17 | H14 | 120.0° | 120.1° |
| CL | C19 | C18 | 120.8° | 119.9° |
| C19 | C18 | C17 | 120.2° | 120.1° |
| C19 | C18 | H15 | 119.9° | 119.9° |
| C18 | C17 | H14 | 120.0° | 120.1° |
| C17 | C18 | H15 | 119.9° | 119.9° |
| H6 | C10 | H7 | 109.5° | 109.7° |
| H9 | C11 | H8 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.4° |
| H13 | C14 | H12 | 109.5° | 109.6° |
| H18 | N4 | H17 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H1 | 180.0° | 180.0° |
| C1 | C | C5 | H | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 2.0° | 0.0° |
| C1 | C | C5 | C4 | 1.5° | 0.0° |
| C | C1 | C2 | H2 | 178.1° | 180.0° |
| C1 | C | C5 | H4 | 178.5° | 179.7° |
| C2 | C1 | C | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.6° | 0.0° |
| C1 | C2 | C3 | N | 170.0° | 180.0° |
| C2 | C1 | C | H | 179.9° | 179.7° |
| C | C5 | C4 | H4 | 180.0° | 179.7° |
| C | C5 | C4 | C3 | 0.9° | 0.0° |
| C5 | C | C1 | H1 | 179.9° | 180.0° |
| C | C5 | C4 | H3 | 179.1° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C2 | C3 | C4 | N | 172.6° | 180.0° |
| C2 | C3 | N | C6 | 143.3° | 145.0° |
| C2 | C3 | N | N1 | 49.6° | 35.3° |
| C3 | C2 | C1 | H1 | 178.0° | 180.0° |
| C2 | C3 | C4 | H3 | 178.9° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | N | 171.4° | 180.0° |
| C4 | C5 | C | H | 178.5° | 179.7° |
| C4 | C3 | N | C6 | 44.1° | 35.0° |
| C4 | C3 | N | N1 | 123.0° | 144.7° |
| C4 | C3 | C2 | H2 | 177.5° | 180.0° |
| C3 | C4 | C5 | H4 | 179.1° | 179.7° |
| C3 | N | C6 | N4 | 17.5° | 0.2° |
| C3 | N | C6 | N1 | 167.7° | 179.8° |
| C3 | N | C6 | C7 | 163.8° | 179.7° |
| C3 | N | N1 | C8 | 166.5° | 179.7° |
| N | C3 | C2 | H2 | 10.0° | 0.0° |
| N | C3 | C4 | H3 | 8.6° | 0.0° |
| N4 | C6 | N | C7 | 178.7° | 180.0° |
| N4 | C6 | N | N1 | 174.8° | 180.0° |
| N4 | C6 | C7 | C8 | 175.2° | 180.0° |
| N4 | C6 | C7 | C9 | 12.2° | 0.1° |
| C6 | N4 | H18 | H17 | 120.0° | 179.9° |
| C6 | N | N1 | C8 | 2.8° | 0.0° |
| N | C6 | C7 | C8 | 3.4° | 0.0° |
| N | C6 | C7 | C9 | 169.2° | 180.0° |
| N | C6 | N4 | H18 | 180.0° | 0.0° |
| N | C6 | N4 | H17 | 60.0° | 180.0° |
| N1 | N | C6 | C7 | 4.0° | 0.0° |
| N | N1 | C8 | C7 | 0.4° | 0.0° |
| N | N1 | C8 | H5 | 179.6° | 179.9° |
| C6 | C7 | C8 | N1 | 1.9° | 0.0° |
| C6 | C7 | C8 | C9 | 171.3° | 180.0° |
| C6 | C7 | C9 | O | 29.7° | 49.8° |
| C6 | C7 | C9 | N2 | 150.9° | 130.3° |
| C6 | C7 | C8 | H5 | 178.1° | 179.9° |
| C7 | C6 | N4 | H18 | 1.6° | 180.0° |
| C7 | C6 | N4 | H17 | 118.4° | 0.1° |
| N1 | C8 | C7 | H5 | 180.0° | 179.9° |
| N1 | C8 | C7 | C9 | 169.4° | 179.9° |
| C8 | C7 | C9 | O | 140.4° | 130.2° |
| C8 | C7 | C9 | N2 | 38.9° | 49.8° |
| C7 | C9 | O | N2 | 179.3° | 180.0° |
| C7 | C9 | N2 | C10 | 16.9° | 4.3° |
| C7 | C9 | N2 | C14 | 165.0° | 175.7° |
| C9 | C7 | C8 | H5 | 10.6° | 0.0° |
| O | C9 | N2 | C10 | 163.8° | 175.7° |
| O | C9 | N2 | C14 | 14.3° | 4.3° |
| C9 | N2 | C10 | C14 | 178.2° | 179.9° |
| C9 | N2 | C10 | C11 | 119.9° | 126.3° |
| C9 | N2 | C14 | C13 | 119.7° | 126.4° |
| C9 | N2 | C10 | H6 | 0.1° | 114.0° |
| C9 | N2 | C10 | H7 | 120.1° | 6.5° |
| C9 | N2 | C14 | H13 | 120.2° | 6.7° |
| C9 | N2 | C14 | H12 | 0.5° | 113.6° |
| N2 | C10 | C11 | H6 | 120.0° | 119.8° |
| N2 | C10 | C11 | H7 | 120.0° | 119.8° |
| N2 | C10 | C11 | C12 | 57.0° | 54.7° |
| C10 | N2 | C14 | C13 | 61.9° | 53.5° |
| N2 | C10 | H6 | H7 | 119.9° | 120.4° |
| N2 | C10 | C11 | H9 | 63.0° | 65.2° |
| N2 | C10 | C11 | H8 | 177.1° | 174.7° |
| C10 | N2 | C14 | H13 | 58.3° | 173.3° |
| C10 | N2 | C14 | H12 | 177.9° | 66.4° |
| C11 | C10 | N2 | C14 | 61.8° | 53.7° |
| C10 | C11 | C12 | H9 | 120.0° | 120.0° |
| C10 | C11 | C12 | H8 | 120.0° | 119.9° |
| C10 | C11 | C12 | C13 | 54.6° | 61.3° |
| C11 | C10 | H6 | H7 | 119.9° | 120.3° |
| C10 | C11 | H9 | H8 | 119.9° | 120.1° |
| C10 | C11 | C12 | H10 | 175.0° | 178.7° |
| C10 | C11 | C12 | H11 | 65.8° | 58.8° |
| N2 | C14 | C13 | H13 | 120.2° | 119.7° |
| N2 | C14 | C13 | H12 | 120.2° | 120.0° |
| N2 | C14 | C13 | C12 | 56.2° | 54.5° |
| N2 | C14 | C13 | O2 | 55.7° | 65.7° |
| N2 | C14 | C13 | C15 | 177.7° | 174.7° |
| C14 | N2 | C10 | H6 | 178.1° | 66.1° |
| C14 | N2 | C10 | H7 | 58.2° | 173.4° |
| N2 | C14 | H13 | H12 | 119.5° | 120.4° |
| C11 | C12 | C13 | C14 | 53.6° | 61.2° |
| C11 | C12 | C13 | H10 | 120.4° | 120.0° |
| C11 | C12 | C13 | H11 | 120.4° | 120.0° |
| C11 | C12 | C13 | O2 | 56.7° | 58.9° |
| C11 | C12 | C13 | C15 | 176.5° | 178.7° |
| C12 | C11 | C10 | H6 | 177.1° | 65.1° |
| C12 | C11 | C10 | H7 | 63.0° | 174.5° |
| C12 | C11 | H9 | H8 | 119.9° | 120.1° |
| C11 | C12 | H10 | H11 | 118.8° | 119.9° |
| C14 | C13 | C12 | O2 | 110.3° | 120.1° |
| C14 | C13 | C12 | C15 | 129.9° | 120.1° |
| C14 | C13 | O2 | C15 | 126.3° | 119.9° |
| C14 | C13 | O2 | C21 | 171.4° | 75.3° |
| C14 | C13 | C15 | C20 | 36.4° | 87.5° |
| C14 | C13 | C15 | C16 | 148.0° | 92.3° |
| C14 | C13 | C12 | H10 | 174.0° | 178.8° |
| C14 | C13 | C12 | H11 | 66.8° | 58.9° |
| C13 | C14 | H13 | H12 | 119.5° | 120.4° |
| C12 | C13 | O2 | C15 | 119.6° | 120.1° |
| C12 | C13 | O2 | C21 | 74.5° | 164.7° |
| C12 | C13 | C15 | C20 | 88.8° | 32.6° |
| C12 | C13 | C15 | C16 | 86.8° | 147.6° |
| C13 | C12 | C11 | H9 | 65.4° | 58.7° |
| C13 | C12 | C11 | H8 | 174.6° | 178.8° |
| C13 | C12 | H10 | H11 | 118.8° | 119.9° |
| C12 | C13 | C14 | H13 | 63.9° | 174.2° |
| C12 | C13 | C14 | H12 | 176.4° | 65.5° |
| C13 | O2 | C21 | O1 | 153.4° | 143.4° |
| C13 | O2 | C21 | N3 | 31.9° | 36.5° |
| O2 | C13 | C15 | C20 | 154.5° | 152.6° |
| O2 | C13 | C15 | C16 | 29.8° | 27.5° |
| O2 | C13 | C12 | H10 | 63.7° | 61.1° |
| O2 | C13 | C12 | H11 | 177.1° | 179.0° |
| O2 | C13 | C14 | H13 | 175.8° | 54.0° |
| O2 | C13 | C14 | H12 | 64.5° | 174.4° |
| C15 | C13 | O2 | C21 | 45.1° | 44.6° |
| C13 | C15 | C20 | F | 2.0° | 0.6° |
| C13 | C15 | C20 | C16 | 175.5° | 179.8° |
| C13 | C15 | C20 | C19 | 177.5° | 179.5° |
| C13 | C15 | C16 | N3 | 4.1° | 1.8° |
| C13 | C15 | C16 | C17 | 174.3° | 179.2° |
| C15 | C13 | C12 | H10 | 56.0° | 58.7° |
| C15 | C13 | C12 | H11 | 63.1° | 61.3° |
| C15 | C13 | C14 | H13 | 62.1° | 65.6° |
| C15 | C13 | C14 | H12 | 57.5° | 54.7° |
| O2 | C21 | O1 | N3 | 174.2° | 179.9° |
| O2 | C21 | N3 | C16 | 2.1° | 6.8° |
| O2 | C21 | N3 | H16 | 177.8° | 173.1° |
| F | C20 | C15 | C19 | 179.6° | 180.0° |
| F | C20 | C15 | C16 | 177.6° | 179.6° |
| F | C20 | C19 | CL | 5.5° | 0.0° |
| F | C20 | C19 | C18 | 176.3° | 180.0° |
| O1 | C21 | N3 | C16 | 176.4° | 173.1° |
| O1 | C21 | N3 | H16 | 3.6° | 7.0° |
| C21 | N3 | C16 | C15 | 11.8° | 10.5° |
| C21 | N3 | C16 | H16 | 180.0° | 179.9° |
| C21 | N3 | C16 | C17 | 169.8° | 168.5° |
| C20 | C15 | C16 | N3 | 180.0° | 178.4° |
| C20 | C15 | C16 | C17 | 1.6° | 0.7° |
| C15 | C20 | C19 | CL | 174.9° | 179.9° |
| C15 | C20 | C19 | C18 | 3.3° | 0.1° |
| C16 | C15 | C20 | C19 | 2.0° | 0.4° |
| C15 | C16 | N3 | C17 | 178.4° | 179.0° |
| C15 | C16 | C17 | C18 | 4.0° | 0.5° |
| C15 | C16 | C17 | H14 | 176.0° | 179.5° |
| C15 | C16 | N3 | H16 | 168.2° | 169.6° |
| C20 | C19 | CL | C18 | 178.1° | 180.0° |
| C20 | C19 | C18 | C17 | 0.9° | 0.3° |
| C20 | C19 | C18 | H15 | 179.1° | 179.7° |
| N3 | C16 | C17 | C18 | 177.7° | 178.5° |
| N3 | C16 | C17 | H14 | 2.3° | 1.5° |
| C16 | C17 | C18 | C19 | 2.7° | 0.0° |
| C16 | C17 | C18 | H14 | 180.0° | 179.9° |
| C16 | C17 | C18 | H15 | 177.3° | 180.0° |
| C17 | C16 | N3 | H16 | 10.1° | 11.4° |
| CL | C19 | C18 | C17 | 177.3° | 179.7° |
| CL | C19 | C18 | H15 | 2.8° | 0.3° |
| C19 | C18 | C17 | H15 | 180.0° | 180.0° |
| C19 | C18 | C17 | H14 | 177.3° | 179.9° |
| H | C | C1 | H1 | 0.1° | 0.3° |
| H | C | C5 | H4 | 1.5° | 0.0° |
| H1 | C1 | C2 | H2 | 1.9° | 0.0° |
| H6 | C10 | C11 | H9 | 57.0° | 175.0° |
| H6 | C10 | C11 | H8 | 62.9° | 54.9° |
| H7 | C10 | C11 | H9 | 176.9° | 54.5° |
| H7 | C10 | C11 | H8 | 57.0° | 65.6° |
| H9 | C11 | C12 | H10 | 55.0° | 61.3° |
| H9 | C11 | C12 | H11 | 174.2° | 178.8° |
| H8 | C11 | C12 | H10 | 65.0° | 58.8° |
| H8 | C11 | C12 | H11 | 54.2° | 61.1° |
| H14 | C17 | C18 | H15 | 2.7° | 0.1° |
| H3 | C4 | C5 | H4 | 0.9° | 0.3° |
