W9E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C7 | sing | 1.40Å | 1.29Å | |
| F1 | C7 | sing | 1.40Å | 1.28Å | |
| C1 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.34Å | Aromatic |
| C | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | C2 | sing | 1.51Å | 1.62Å | |
| C7 | F2 | sing | 1.40Å | 1.33Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.46Å | |
| C5 | C4 | doub | 1.39Å | 1.34Å | Aromatic |
| N1 | C6 | doub | 1.30Å | 1.28Å | |
| C6 | N | sing | 1.38Å | 1.32Å | |
| C3 | C4 | sing | 1.38Å | 1.30Å | Aromatic |
| O | N | sing | 1.42Å | 1.30Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| O | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C7 | F1 | 101.5° | 109.5° |
| F | C7 | C2 | 117.1° | 109.4° |
| F | C7 | F2 | 101.3° | 109.5° |
| F1 | C7 | C2 | 114.2° | 109.5° |
| F1 | C7 | F2 | 105.3° | 109.5° |
| C | C1 | C2 | 117.3° | 120.1° |
| C1 | C | C5 | 120.2° | 119.9° |
| C | C1 | H2 | 121.4° | 119.9° |
| C1 | C | H5 | 119.9° | 120.1° |
| C1 | C2 | C7 | 123.7° | 119.8° |
| C1 | C2 | C3 | 119.5° | 120.3° |
| C2 | C1 | H2 | 121.4° | 119.9° |
| C | C5 | C6 | 121.4° | 120.2° |
| C | C5 | C4 | 122.0° | 119.7° |
| C5 | C | H5 | 119.9° | 120.0° |
| C2 | C7 | F2 | 115.6° | 109.5° |
| C7 | C2 | C3 | 116.8° | 119.9° |
| C2 | C3 | C4 | 124.4° | 120.2° |
| C2 | C3 | H4 | 117.8° | 119.9° |
| C6 | C5 | C4 | 116.5° | 120.1° |
| C5 | C6 | N1 | 121.4° | 120.0° |
| C5 | C6 | N | 115.7° | 120.0° |
| C5 | C4 | C3 | 116.7° | 119.9° |
| C5 | C4 | H3 | 121.7° | 120.1° |
| N1 | C6 | N | 122.8° | 120.0° |
| C6 | N1 | H1 | 112.0° | 120.0° |
| C6 | N | O | 117.8° | 120.0° |
| C6 | N | H6 | 121.1° | 120.1° |
| C3 | C4 | H3 | 121.7° | 120.1° |
| C4 | C3 | H4 | 117.8° | 119.9° |
| O | N | H6 | 121.1° | 120.0° |
| N | O | H7 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C7 | F1 | C2 | 126.9° | 120.0° |
| F | C7 | F1 | F2 | 105.2° | 120.0° |
| F | C7 | C2 | C1 | 99.4° | 150.0° |
| F | C7 | C2 | F2 | 119.2° | 120.0° |
| F | C7 | C2 | C3 | 78.4° | 30.1° |
| F1 | C7 | C2 | C1 | 19.0° | 30.0° |
| F1 | C7 | C2 | F2 | 122.4° | 120.0° |
| F1 | C7 | C2 | C3 | 163.3° | 150.0° |
| C | C1 | C2 | H2 | 180.0° | 179.7° |
| C1 | C | C5 | H5 | 180.0° | 179.9° |
| C | C1 | C2 | C7 | 176.5° | 180.0° |
| C | C1 | C2 | C3 | 1.2° | 0.0° |
| C1 | C | C5 | C6 | 175.6° | 180.0° |
| C1 | C | C5 | C4 | 1.7° | 0.0° |
| C2 | C1 | C | C5 | 0.5° | 0.0° |
| C1 | C2 | C7 | C3 | 177.7° | 180.0° |
| C1 | C2 | C7 | F2 | 141.4° | 90.0° |
| C1 | C2 | C3 | C4 | 1.8° | 0.0° |
| C1 | C2 | C3 | H4 | 178.2° | 180.0° |
| C2 | C1 | C | H5 | 179.5° | 179.9° |
| C | C5 | C6 | C4 | 177.5° | 179.9° |
| C | C5 | C6 | N1 | 24.3° | 180.0° |
| C | C5 | C6 | N | 155.8° | 0.1° |
| C | C5 | C4 | C3 | 1.2° | 0.0° |
| C5 | C | C1 | H2 | 179.6° | 179.6° |
| C | C5 | C4 | H3 | 178.8° | 180.0° |
| C7 | C2 | C3 | C4 | 176.0° | 180.0° |
| C7 | C2 | C1 | H2 | 3.6° | 0.3° |
| C7 | C2 | C3 | H4 | 4.0° | 0.0° |
| F2 | C7 | C2 | C3 | 40.9° | 90.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 178.8° | 179.6° |
| C2 | C3 | C4 | H3 | 179.5° | 180.0° |
| C5 | C6 | N1 | N | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 176.2° | 180.0° |
| C5 | C6 | N | O | 169.9° | 180.0° |
| C5 | C6 | N1 | H1 | 179.9° | 180.0° |
| C6 | C5 | C4 | H3 | 3.8° | 0.0° |
| C6 | C5 | C | H5 | 4.4° | 0.2° |
| C5 | C6 | N | H6 | 10.1° | 0.0° |
| C4 | C5 | C6 | N1 | 158.3° | 0.0° |
| C4 | C5 | C6 | N | 21.6° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H4 | 179.4° | 180.0° |
| C4 | C5 | C | H5 | 178.2° | 179.9° |
| N1 | C6 | N | O | 10.2° | 0.0° |
| N1 | C6 | N | H6 | 169.8° | 180.0° |
| C6 | N | O | H6 | 180.0° | 180.0° |
| N | C6 | N1 | H1 | 0.0° | 0.1° |
| C6 | N | O | H7 | 180.0° | 180.0° |
| H2 | C1 | C | H5 | 0.4° | 0.2° |
| H3 | C4 | C3 | H4 | 0.6° | 0.0° |
| H6 | N | O | H7 | 0.1° | 0.0° |
