63Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.40Å | 1.34Å | |
| F2 | C2 | sing | 1.40Å | 1.34Å | |
| C2 | F | sing | 1.40Å | 1.33Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C3 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | O | sing | 1.43Å | 1.41Å | |
| C1 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C5 | doub | 1.35Å | 1.36Å | Aromatic |
| C7 | N | sing | 1.36Å | 1.35Å | Aromatic |
| C5 | N2 | sing | 1.34Å | 1.36Å | Aromatic |
| N | N1 | sing | 1.29Å | 1.35Å | Aromatic |
| N | C4 | sing | 1.40Å | 1.43Å | |
| N2 | N1 | doub | 1.29Å | 1.31Å | Aromatic |
| C4 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| O | H5 | sing | 0.97Å | 0.95Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | F2 | 106.3° | 109.5° |
| F1 | C2 | F | 107.2° | 109.5° |
| F1 | C2 | C1 | 113.2° | 109.5° |
| F2 | C2 | F | 105.7° | 109.4° |
| F2 | C2 | C1 | 112.2° | 109.5° |
| F | C2 | C1 | 111.7° | 109.4° |
| C2 | C1 | C3 | 118.9° | 120.0° |
| C2 | C1 | C | 122.3° | 120.0° |
| C1 | C3 | C4 | 119.7° | 120.0° |
| C3 | C1 | C | 118.8° | 120.0° |
| C1 | C3 | H6 | 120.2° | 120.0° |
| C3 | C4 | N | 119.8° | 120.1° |
| C3 | C4 | C8 | 120.5° | 119.9° |
| C4 | C3 | H6 | 120.2° | 120.1° |
| C5 | C6 | O | 111.0° | 109.5° |
| C6 | C5 | C7 | 130.0° | 126.7° |
| C6 | C5 | N2 | 121.4° | 126.8° |
| C5 | C6 | H1 | 109.1° | 109.5° |
| C5 | C6 | H2 | 109.1° | 109.4° |
| O | C6 | H1 | 109.1° | 109.5° |
| O | C6 | H2 | 109.1° | 109.4° |
| C6 | O | H5 | 109.5° | 114.0° |
| C1 | C | CL | 121.1° | 119.9° |
| C1 | C | C9 | 121.4° | 120.1° |
| C5 | C7 | N | 104.9° | 106.0° |
| C7 | C5 | N2 | 108.6° | 106.5° |
| C5 | C7 | H7 | 127.6° | 126.9° |
| C7 | N | N1 | 110.4° | 108.2° |
| C7 | N | C4 | 129.7° | 125.9° |
| N | C7 | H7 | 127.5° | 127.0° |
| C5 | N2 | N1 | 109.1° | 109.1° |
| N1 | N | C4 | 119.8° | 125.9° |
| N | N1 | N2 | 106.9° | 110.2° |
| N | C4 | C8 | 119.7° | 120.0° |
| C4 | C8 | C9 | 119.9° | 119.9° |
| C4 | C8 | H3 | 120.1° | 120.0° |
| CL | C | C9 | 117.5° | 120.0° |
| C | C9 | C8 | 119.8° | 120.1° |
| C | C9 | H4 | 120.1° | 119.9° |
| C9 | C8 | H3 | 120.1° | 120.1° |
| C8 | C9 | H4 | 120.1° | 120.0° |
| H1 | C6 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | F2 | F | 113.7° | 120.0° |
| F1 | C2 | F2 | C1 | 124.3° | 120.0° |
| F1 | C2 | F | C1 | 124.5° | 120.0° |
| F1 | C2 | C1 | C3 | 1.8° | 119.7° |
| F1 | C2 | C1 | C | 178.4° | 60.0° |
| F2 | C2 | F | C1 | 122.3° | 120.0° |
| F2 | C2 | C1 | C3 | 118.5° | 120.3° |
| F2 | C2 | C1 | C | 61.2° | 60.1° |
| F | C2 | C1 | C3 | 122.9° | 0.3° |
| F | C2 | C1 | C | 57.3° | 180.0° |
| C2 | C1 | C3 | C | 179.7° | 179.7° |
| C2 | C1 | C3 | C4 | 179.4° | 179.7° |
| C2 | C1 | C | CL | 2.7° | 0.0° |
| C2 | C1 | C | C9 | 178.6° | 180.0° |
| C2 | C1 | C3 | H6 | 0.6° | 0.1° |
| C1 | C3 | C4 | H6 | 180.0° | 179.6° |
| C1 | C3 | C4 | N | 176.8° | 179.7° |
| C1 | C3 | C4 | C8 | 0.8° | 0.6° |
| C3 | C1 | C | CL | 177.5° | 179.7° |
| C3 | C1 | C | C9 | 1.2° | 0.3° |
| C4 | C3 | C1 | C | 0.3° | 0.6° |
| C3 | C4 | N | C7 | 38.6° | 174.7° |
| C3 | C4 | N | N1 | 146.0° | 5.2° |
| C3 | C4 | N | C8 | 177.7° | 179.7° |
| C3 | C4 | C8 | C9 | 1.2° | 0.3° |
| C3 | C4 | C8 | H3 | 178.8° | 179.7° |
| C5 | C6 | O | H1 | 120.2° | 120.1° |
| C5 | C6 | O | H2 | 120.2° | 120.0° |
| C6 | C5 | C7 | N2 | 179.4° | 180.0° |
| C6 | C5 | C7 | N | 179.4° | 180.0° |
| C6 | C5 | N2 | N1 | 178.8° | 180.0° |
| C5 | C6 | H1 | H2 | 119.3° | 120.0° |
| C5 | C6 | O | H5 | 180.0° | 180.0° |
| C6 | C5 | C7 | H7 | 0.6° | 0.0° |
| O | C6 | C5 | C7 | 174.4° | 0.1° |
| O | C6 | C5 | N2 | 6.3° | 180.0° |
| O | C6 | H1 | H2 | 119.3° | 120.0° |
| C1 | C | CL | C9 | 178.8° | 180.0° |
| C1 | C | C9 | C8 | 0.8° | 0.1° |
| C1 | C | C9 | H4 | 179.2° | 180.0° |
| C | C1 | C3 | H6 | 179.7° | 179.7° |
| C5 | C7 | N | H7 | 180.0° | 180.0° |
| C5 | C7 | N | N1 | 0.6° | 0.0° |
| C5 | C7 | N | C4 | 175.1° | 180.0° |
| C7 | C5 | N2 | N1 | 0.7° | 0.0° |
| C7 | C5 | C6 | H1 | 65.4° | 120.0° |
| C7 | C5 | C6 | H2 | 54.2° | 120.0° |
| N | C7 | C5 | N2 | 0.0° | 0.0° |
| C7 | N | N1 | C4 | 176.2° | 180.0° |
| C7 | N | N1 | N2 | 1.1° | 0.0° |
| C7 | N | C4 | C8 | 139.1° | 5.0° |
| C5 | N2 | N1 | N | 1.0° | 0.0° |
| N2 | C5 | C6 | H1 | 114.0° | 60.0° |
| N2 | C5 | C6 | H2 | 126.5° | 60.0° |
| N2 | C5 | C7 | H7 | 180.0° | 180.0° |
| N1 | N | C4 | C8 | 36.3° | 175.0° |
| N1 | N | C7 | H7 | 179.4° | 180.0° |
| C4 | N | N1 | N2 | 175.2° | 179.9° |
| N | C4 | C8 | C9 | 176.4° | 180.0° |
| N | C4 | C8 | H3 | 3.6° | 0.0° |
| N | C4 | C3 | H6 | 3.2° | 0.0° |
| C4 | N | C7 | H7 | 4.9° | 0.0° |
| C4 | C8 | C9 | C | 0.4° | 0.1° |
| C4 | C8 | C9 | H3 | 180.0° | 180.0° |
| C4 | C8 | C9 | H4 | 179.6° | 180.0° |
| C8 | C4 | C3 | H6 | 179.2° | 179.7° |
| CL | C | C9 | C8 | 178.0° | 179.9° |
| CL | C | C9 | H4 | 2.0° | 0.0° |
| C | C9 | C8 | H4 | 180.0° | 180.0° |
| C | C9 | C8 | H3 | 179.6° | 180.0° |
| H1 | C6 | O | H5 | 59.8° | 59.9° |
| H2 | C6 | O | H5 | 59.8° | 60.1° |
| H3 | C8 | C9 | H4 | 0.4° | 0.0° |
