A1CW1
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 | 1.34Å | |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.36Å | Aromatic |
| C4 | CL1 | sing | 1.74Å | 1.73Å | |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | N2 | sing | 1.29Å | 1.38Å | Aromatic |
| N2 | C6 | doub | 1.31Å | 1.31Å | Aromatic |
| C6 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | N3 | sing | 1.37Å | 1.39Å | Aromatic |
| N3 | C7 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | C7 | doub | 1.35Å | 1.35Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | F2 | 105.2° | 109.5° |
| F1 | C1 | F3 | 106.3° | 109.5° |
| F1 | C1 | C2 | 109.8° | 109.5° |
| F2 | C1 | F3 | 110.4° | 109.5° |
| F2 | C1 | C2 | 113.4° | 109.5° |
| F3 | C1 | C2 | 111.3° | 109.4° |
| C1 | C2 | C3 | 117.9° | 119.8° |
| C1 | C2 | C7 | 121.9° | 119.8° |
| C2 | C3 | C4 | 121.3° | 119.7° |
| C3 | C2 | C7 | 120.2° | 120.4° |
| C2 | C3 | H1 | 119.4° | 120.1° |
| C3 | C4 | CL1 | 117.9° | 120.4° |
| C3 | C4 | C5 | 119.1° | 119.2° |
| C4 | C3 | H1 | 119.3° | 120.1° |
| CL1 | C4 | C5 | 123.0° | 120.4° |
| C4 | C5 | N1 | 132.3° | 133.5° |
| C4 | C5 | N3 | 118.7° | 119.7° |
| C5 | N1 | N2 | 106.7° | 109.4° |
| N1 | C5 | N3 | 109.0° | 106.9° |
| N1 | N2 | C6 | 109.1° | 110.3° |
| N2 | C6 | N3 | 109.2° | 107.5° |
| N2 | C6 | H2 | 125.4° | 126.2° |
| C6 | N3 | C5 | 106.0° | 105.9° |
| C6 | N3 | C7 | 132.8° | 133.7° |
| N3 | C6 | H2 | 125.4° | 126.3° |
| C5 | N3 | C7 | 121.2° | 120.5° |
| N3 | C7 | C2 | 119.4° | 120.5° |
| N3 | C7 | H3 | 120.3° | 119.7° |
| C2 | C7 | H3 | 120.3° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | F2 | F3 | 114.3° | 120.0° |
| F1 | C1 | F2 | C2 | 120.0° | 120.0° |
| F1 | C1 | F3 | C2 | 119.6° | 120.0° |
| F1 | C1 | C2 | C3 | 128.6° | 155.0° |
| F1 | C1 | C2 | C7 | 48.0° | 25.3° |
| F2 | C1 | F3 | C2 | 126.9° | 120.0° |
| F2 | C1 | C2 | C3 | 114.1° | 85.0° |
| F2 | C1 | C2 | C7 | 69.4° | 94.7° |
| F3 | C1 | C2 | C3 | 11.1° | 35.0° |
| F3 | C1 | C2 | C7 | 165.4° | 145.3° |
| C1 | C2 | C3 | C7 | 176.6° | 179.7° |
| C1 | C2 | C3 | C4 | 177.4° | 180.0° |
| C1 | C2 | C7 | N3 | 176.3° | 179.8° |
| C1 | C2 | C3 | H1 | 2.6° | 0.1° |
| C1 | C2 | C7 | H3 | 3.8° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | CL1 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 1.6° | 0.0° |
| C3 | C2 | C7 | N3 | 0.2° | 0.5° |
| C3 | C2 | C7 | H3 | 179.8° | 179.7° |
| C3 | C4 | CL1 | C5 | 179.0° | 180.0° |
| C3 | C4 | C5 | N1 | 178.8° | 180.0° |
| C3 | C4 | C5 | N3 | 1.3° | 0.0° |
| C4 | C3 | C2 | C7 | 0.8° | 0.3° |
| CL1 | C4 | C5 | N1 | 0.2° | 0.0° |
| CL1 | C4 | C5 | N3 | 179.7° | 180.0° |
| CL1 | C4 | C3 | H1 | 0.6° | 0.0° |
| C4 | C5 | N1 | N3 | 180.0° | 180.0° |
| C4 | C5 | N1 | N2 | 179.4° | 180.0° |
| C4 | C5 | N3 | C6 | 179.8° | 180.0° |
| C4 | C5 | N3 | C7 | 0.3° | 0.3° |
| C5 | C4 | C3 | H1 | 178.4° | 180.0° |
| C5 | N1 | N2 | C6 | 0.9° | 0.0° |
| N1 | C5 | N3 | C6 | 0.2° | 0.0° |
| N1 | C5 | N3 | C7 | 179.7° | 179.7° |
| N1 | N2 | C6 | N3 | 0.8° | 0.0° |
| N2 | N1 | C5 | N3 | 0.7° | 0.0° |
| N1 | N2 | C6 | H2 | 179.2° | 180.0° |
| N2 | C6 | N3 | H2 | 180.0° | 180.0° |
| N2 | C6 | N3 | C5 | 0.4° | 0.0° |
| N2 | C6 | N3 | C7 | 179.1° | 179.7° |
| C6 | N3 | C5 | C7 | 179.5° | 179.7° |
| C6 | N3 | C7 | C2 | 178.9° | 179.8° |
| C6 | N3 | C7 | H3 | 1.1° | 0.1° |
| C5 | N3 | C7 | C2 | 0.5° | 0.5° |
| C5 | N3 | C6 | H2 | 179.6° | 180.0° |
| C5 | N3 | C7 | H3 | 179.5° | 179.7° |
| N3 | C7 | C2 | H3 | 180.0° | 179.8° |
| C7 | N3 | C6 | H2 | 0.9° | 0.3° |
| C7 | C2 | C3 | H1 | 179.2° | 179.8° |
