A1CW3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.40Å | 1.32Å | |
| C1 | F2 | sing | 1.40Å | 1.32Å | |
| C1 | F3 | sing | 1.40Å | 1.32Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.42Å | |
| N2 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.35Å | Aromatic |
| C8 | N3 | sing | 1.34Å | 1.37Å | Aromatic |
| N3 | C9 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | C9 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | F2 | 106.6° | 109.5° |
| F1 | C1 | F3 | 106.0° | 109.5° |
| F1 | C1 | C2 | 112.5° | 109.5° |
| F2 | C1 | F3 | 106.6° | 109.5° |
| F2 | C1 | C2 | 112.6° | 109.5° |
| F3 | C1 | C2 | 112.0° | 109.5° |
| C1 | C2 | C3 | 120.8° | 120.3° |
| C1 | C2 | C6 | 121.0° | 120.4° |
| C2 | C3 | C4 | 120.1° | 118.5° |
| C3 | C2 | C6 | 118.2° | 119.3° |
| C2 | C3 | H1 | 120.0° | 120.8° |
| C3 | C4 | C5 | 117.4° | 119.1° |
| C4 | C3 | H1 | 119.9° | 120.8° |
| C3 | C4 | H2 | 121.3° | 120.5° |
| C4 | C5 | N1 | 124.0° | 120.7° |
| C4 | C5 | N2 | 121.6° | 119.6° |
| C5 | C4 | H2 | 121.3° | 120.5° |
| C5 | N1 | C6 | 117.5° | 121.6° |
| N1 | C5 | N2 | 114.4° | 119.7° |
| N1 | C6 | C2 | 122.7° | 120.9° |
| N1 | C6 | H3 | 118.6° | 119.6° |
| C2 | C6 | H3 | 118.7° | 119.6° |
| C5 | N2 | C7 | 126.3° | 126.5° |
| C5 | N2 | C9 | 127.5° | 126.5° |
| N2 | C7 | C8 | 105.8° | 106.9° |
| C7 | N2 | C9 | 106.2° | 107.0° |
| N2 | C7 | H4 | 127.1° | 126.6° |
| C7 | C8 | N3 | 111.0° | 108.2° |
| C8 | C7 | H4 | 127.1° | 126.6° |
| C7 | C8 | H5 | 124.5° | 125.9° |
| C8 | N3 | C9 | 105.1° | 109.4° |
| N3 | C8 | H5 | 124.5° | 125.9° |
| N3 | C9 | N2 | 111.8° | 108.5° |
| N3 | C9 | H6 | 124.1° | 125.7° |
| N2 | C9 | H6 | 124.1° | 125.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | F2 | F3 | 112.9° | 120.0° |
| F1 | C1 | F2 | C2 | 123.9° | 120.0° |
| F1 | C1 | F3 | C2 | 123.1° | 120.0° |
| F1 | C1 | C2 | C3 | 150.9° | 29.9° |
| F1 | C1 | C2 | C6 | 28.7° | 149.7° |
| F2 | C1 | F3 | C2 | 123.6° | 120.0° |
| F2 | C1 | C2 | C3 | 88.6° | 90.0° |
| F2 | C1 | C2 | C6 | 91.9° | 90.3° |
| F3 | C1 | C2 | C3 | 31.5° | 150.0° |
| F3 | C1 | C2 | C6 | 148.0° | 29.7° |
| C1 | C2 | C3 | C6 | 179.6° | 179.7° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C6 | N1 | 179.9° | 179.8° |
| C1 | C2 | C3 | H1 | 0.2° | 0.1° |
| C1 | C2 | C6 | H3 | 0.1° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C6 | N1 | 0.3° | 0.5° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | C6 | H3 | 179.7° | 179.6° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | N1 | 0.2° | 0.0° |
| C4 | C3 | C2 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | N2 | 179.7° | 180.0° |
| C4 | C5 | N1 | N2 | 179.5° | 180.0° |
| C4 | C5 | N1 | C6 | 0.2° | 0.2° |
| C4 | C5 | N2 | C7 | 179.2° | 180.0° |
| C4 | C5 | N2 | C9 | 1.7° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C5 | N1 | C6 | C2 | 0.1° | 0.5° |
| N1 | C5 | N2 | C7 | 1.3° | 0.0° |
| N1 | C5 | N2 | C9 | 177.9° | 180.0° |
| N1 | C5 | C4 | H2 | 179.8° | 180.0° |
| C5 | N1 | C6 | H3 | 179.9° | 179.7° |
| N1 | C6 | C2 | H3 | 180.0° | 179.8° |
| C6 | N1 | C5 | N2 | 179.7° | 179.7° |
| C6 | C2 | C3 | H1 | 179.8° | 179.8° |
| C5 | N2 | C7 | C9 | 179.3° | 180.0° |
| C5 | N2 | C7 | C8 | 179.5° | 180.0° |
| C5 | N2 | C9 | N3 | 179.6° | 179.8° |
| N2 | C5 | C4 | H2 | 0.3° | 0.0° |
| C5 | N2 | C7 | H4 | 0.5° | 0.3° |
| C5 | N2 | C9 | H6 | 0.5° | 0.1° |
| N2 | C7 | C8 | H4 | 180.0° | 179.7° |
| N2 | C7 | C8 | N3 | 0.0° | 0.3° |
| C7 | N2 | C9 | N3 | 0.3° | 0.2° |
| N2 | C7 | C8 | H5 | 180.0° | 179.8° |
| C7 | N2 | C9 | H6 | 179.8° | 179.9° |
| C7 | C8 | N3 | H5 | 180.0° | 179.9° |
| C7 | C8 | N3 | C9 | 0.1° | 0.5° |
| C8 | C7 | N2 | C9 | 0.2° | 0.0° |
| C8 | N3 | C9 | N2 | 0.2° | 0.4° |
| N3 | C8 | C7 | H4 | 180.0° | 180.0° |
| C8 | N3 | C9 | H6 | 179.8° | 179.7° |
| N3 | C9 | N2 | H6 | 180.0° | 179.8° |
| C9 | N3 | C8 | H5 | 179.8° | 179.6° |
| C9 | N2 | C7 | H4 | 179.8° | 179.7° |
| H1 | C3 | C4 | H2 | 0.0° | 0.0° |
| H4 | C7 | C8 | H5 | 0.0° | 0.1° |
