A1DLX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL20 | C13 | sing | 1.74Å | 1.74Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| F17 | C16 | sing | 1.40Å | 1.33Å | |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| F19 | C16 | sing | 1.40Å | 1.33Å | |
| C16 | C15 | sing | 1.51Å | 1.50Å | |
| C16 | F18 | sing | 1.40Å | 1.33Å | |
| C15 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N9 | sing | 1.40Å | 1.42Å | |
| N9 | C7 | sing | 1.35Å | 1.36Å | |
| C7 | O8 | doub | 1.22Å | 1.23Å | |
| C7 | C4 | sing | 1.48Å | 1.48Å | |
| N5 | C4 | doub | 1.31Å | 1.32Å | Aromatic |
| N5 | O6 | sing | 1.21Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.42Å | 1.41Å | Aromatic |
| O6 | C2 | sing | 1.34Å | 1.35Å | Aromatic |
| C3 | C2 | doub | 1.35Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| N9 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL20 | C13 | C14 | 118.9° | 119.9° |
| CL20 | C13 | C12 | 119.2° | 119.9° |
| C13 | C14 | C15 | 118.9° | 120.0° |
| C14 | C13 | C12 | 121.9° | 120.2° |
| C13 | C14 | H6 | 120.5° | 120.0° |
| C14 | C15 | C16 | 119.2° | 120.0° |
| C14 | C15 | C10 | 120.0° | 120.0° |
| C15 | C14 | H6 | 120.5° | 120.0° |
| F17 | C16 | F19 | 106.3° | 109.5° |
| F17 | C16 | C15 | 112.5° | 109.5° |
| F17 | C16 | F18 | 106.4° | 109.5° |
| C13 | C12 | C11 | 119.3° | 120.1° |
| C13 | C12 | H5 | 120.3° | 120.0° |
| F19 | C16 | C15 | 112.5° | 109.5° |
| F19 | C16 | F18 | 106.2° | 109.5° |
| C15 | C16 | F18 | 112.5° | 109.5° |
| C16 | C15 | C10 | 120.8° | 120.0° |
| C15 | C10 | C11 | 119.6° | 119.8° |
| C15 | C10 | N9 | 119.7° | 120.1° |
| C12 | C11 | C10 | 120.2° | 120.0° |
| C12 | C11 | H4 | 119.9° | 120.0° |
| C11 | C12 | H5 | 120.3° | 120.0° |
| C11 | C10 | N9 | 120.7° | 120.1° |
| C10 | C11 | H4 | 119.9° | 120.0° |
| C10 | N9 | C7 | 129.6° | 120.0° |
| C10 | N9 | H8 | 115.2° | 120.0° |
| N9 | C7 | O8 | 125.0° | 120.0° |
| N9 | C7 | C4 | 113.5° | 120.0° |
| C7 | N9 | H8 | 115.2° | 120.0° |
| O8 | C7 | C4 | 121.4° | 119.9° |
| C7 | C4 | N5 | 121.1° | 126.9° |
| C7 | C4 | C3 | 127.0° | 127.0° |
| C4 | N5 | O6 | 104.6° | 111.4° |
| N5 | C4 | C3 | 111.9° | 106.1° |
| N5 | O6 | C2 | 108.6° | 111.9° |
| C4 | C3 | C2 | 105.1° | 103.9° |
| C4 | C3 | H7 | 127.5° | 128.0° |
| O6 | C2 | C3 | 109.9° | 106.7° |
| O6 | C2 | C1 | 116.1° | 126.7° |
| C3 | C2 | C1 | 134.0° | 126.7° |
| C2 | C3 | H7 | 127.4° | 128.1° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL20 | C13 | C14 | C12 | 180.0° | 179.7° |
| CL20 | C13 | C14 | C15 | 180.0° | 179.7° |
| CL20 | C13 | C12 | C11 | 180.0° | 179.7° |
| CL20 | C13 | C12 | H5 | 0.0° | 0.3° |
| CL20 | C13 | C14 | H6 | 0.1° | 0.3° |
| C13 | C14 | C15 | H6 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 179.3° | 180.0° |
| C13 | C14 | C15 | C10 | 0.0° | 0.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C14 | C15 | C16 | F17 | 40.6° | 120.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C14 | C15 | C16 | F19 | 79.4° | 120.0° |
| C14 | C15 | C16 | C10 | 179.3° | 180.0° |
| C14 | C15 | C16 | F18 | 160.8° | 0.0° |
| C14 | C15 | C10 | C11 | 0.0° | 0.0° |
| C14 | C15 | C10 | N9 | 179.3° | 180.0° |
| F17 | C16 | F19 | C15 | 123.5° | 120.0° |
| F17 | C16 | F19 | F18 | 113.0° | 120.0° |
| F17 | C16 | C15 | F18 | 120.1° | 120.0° |
| F17 | C16 | C15 | C10 | 140.1° | 60.1° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.1° |
| C13 | C12 | C11 | H4 | 180.0° | 180.0° |
| C12 | C13 | C14 | H6 | 179.9° | 180.0° |
| F19 | C16 | C15 | F18 | 119.9° | 120.0° |
| F19 | C16 | C15 | C10 | 99.9° | 60.0° |
| C16 | C15 | C10 | C11 | 179.3° | 180.0° |
| C16 | C15 | C10 | N9 | 0.0° | 0.0° |
| C16 | C15 | C14 | H6 | 0.7° | 0.0° |
| F18 | C16 | C15 | C10 | 19.9° | 180.0° |
| C15 | C10 | C11 | C12 | 0.0° | 0.1° |
| C15 | C10 | C11 | N9 | 179.3° | 180.0° |
| C15 | C10 | N9 | C7 | 134.2° | 145.3° |
| C15 | C10 | C11 | H4 | 180.0° | 180.0° |
| C10 | C15 | C14 | H6 | 180.0° | 180.0° |
| C15 | C10 | N9 | H8 | 45.8° | 34.8° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C12 | C11 | C10 | N9 | 179.3° | 180.0° |
| C11 | C10 | N9 | C7 | 46.4° | 34.7° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C11 | C10 | N9 | H8 | 133.6° | 145.2° |
| C10 | N9 | C7 | H8 | 180.0° | 179.9° |
| C10 | N9 | C7 | O8 | 1.9° | 4.5° |
| C10 | N9 | C7 | C4 | 179.1° | 175.5° |
| N9 | C10 | C11 | H4 | 0.7° | 0.0° |
| N9 | C7 | O8 | C4 | 178.9° | 180.0° |
| N9 | C7 | C4 | N5 | 7.1° | 0.3° |
| N9 | C7 | C4 | C3 | 172.7° | 179.9° |
| O8 | C7 | C4 | N5 | 171.8° | 179.7° |
| O8 | C7 | C4 | C3 | 8.3° | 0.1° |
| O8 | C7 | N9 | H8 | 178.1° | 175.5° |
| C7 | C4 | N5 | C3 | 179.9° | 179.8° |
| C7 | C4 | N5 | O6 | 179.7° | 179.8° |
| C7 | C4 | C3 | C2 | 179.7° | 180.0° |
| C7 | C4 | C3 | H7 | 0.3° | 0.2° |
| C4 | C7 | N9 | H8 | 0.8° | 4.5° |
| C4 | N5 | O6 | C2 | 0.1° | 0.3° |
| N5 | C4 | C3 | C2 | 0.1° | 0.2° |
| N5 | C4 | C3 | H7 | 179.9° | 179.7° |
| O6 | N5 | C4 | C3 | 0.1° | 0.1° |
| N5 | O6 | C2 | C3 | 0.0° | 0.4° |
| N5 | O6 | C2 | C1 | 179.1° | 180.0° |
| C4 | C3 | C2 | O6 | 0.1° | 0.4° |
| C4 | C3 | C2 | H7 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 178.8° | 179.9° |
| O6 | C2 | C3 | C1 | 178.9° | 179.6° |
| O6 | C2 | C1 | H1 | 0.0° | 90.6° |
| O6 | C2 | C1 | H2 | 120.0° | 29.5° |
| O6 | C2 | C1 | H3 | 120.0° | 149.5° |
| O6 | C2 | C3 | H7 | 179.9° | 179.5° |
| C3 | C2 | C1 | H1 | 178.8° | 89.9° |
| C3 | C2 | C1 | H2 | 61.2° | 150.0° |
| C3 | C2 | C1 | H3 | 58.9° | 30.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H7 | 1.2° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H4 | C11 | C12 | H5 | 0.0° | 0.0° |
