S7J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C5 | sing | 1.40Å | 1.32Å | |
| F | C5 | sing | 1.40Å | 1.32Å | |
| C5 | F2 | sing | 1.40Å | 1.34Å | |
| C5 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | N2 | sing | 1.32Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.36Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.43Å | Aromatic |
| C4 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.48Å | |
| C | N | sing | 1.35Å | 1.37Å | |
| C | O | doub | 1.22Å | 1.24Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C5 | F | 102.9° | 109.5° |
| F1 | C5 | F2 | 105.1° | 109.5° |
| F1 | C5 | C3 | 115.3° | 109.5° |
| F | C5 | F2 | 111.2° | 109.5° |
| F | C5 | C3 | 112.7° | 109.5° |
| F2 | C5 | C3 | 109.4° | 109.4° |
| C5 | C3 | N1 | 115.7° | 118.9° |
| C5 | C3 | N2 | 114.1° | 119.0° |
| N1 | C3 | N2 | 130.2° | 122.1° |
| C3 | N1 | C2 | 112.8° | 120.9° |
| C3 | N2 | C4 | 115.3° | 121.0° |
| N1 | C2 | C1 | 122.2° | 119.0° |
| N1 | C2 | H4 | 118.9° | 120.5° |
| N2 | C4 | C1 | 120.6° | 118.9° |
| N2 | C4 | H1 | 119.7° | 120.5° |
| C2 | C1 | C4 | 118.8° | 118.1° |
| C2 | C1 | C | 119.8° | 121.0° |
| C1 | C2 | H4 | 118.9° | 120.5° |
| C4 | C1 | C | 121.3° | 121.0° |
| C1 | C4 | H1 | 119.7° | 120.5° |
| C1 | C | N | 116.1° | 120.0° |
| C1 | C | O | 121.9° | 120.0° |
| N | C | O | 122.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| H2 | N | H3 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C5 | F | F2 | 112.0° | 120.0° |
| F1 | C5 | F | C3 | 124.8° | 120.0° |
| F1 | C5 | F2 | C3 | 124.3° | 120.0° |
| F1 | C5 | C3 | N1 | 32.1° | 15.0° |
| F1 | C5 | C3 | N2 | 148.7° | 165.0° |
| F | C5 | F2 | C3 | 125.1° | 120.0° |
| F | C5 | C3 | N1 | 149.8° | 135.0° |
| F | C5 | C3 | N2 | 31.0° | 45.0° |
| F2 | C5 | C3 | N1 | 86.0° | 105.0° |
| F2 | C5 | C3 | N2 | 93.2° | 75.0° |
| C5 | C3 | N1 | N2 | 179.0° | 180.0° |
| C5 | C3 | N1 | C2 | 177.6° | 180.0° |
| C5 | C3 | N2 | C4 | 177.7° | 180.0° |
| N1 | C3 | N2 | C4 | 1.3° | 0.0° |
| C3 | N1 | C2 | C1 | 0.2° | 0.0° |
| C3 | N1 | C2 | H4 | 179.8° | 180.0° |
| N2 | C3 | N1 | C2 | 1.4° | 0.0° |
| C3 | N2 | C4 | C1 | 0.5° | 0.0° |
| C3 | N2 | C4 | H1 | 179.5° | 179.9° |
| N1 | C2 | C1 | H4 | 180.0° | 180.0° |
| N1 | C2 | C1 | C4 | 1.8° | 0.0° |
| N1 | C2 | C1 | C | 174.3° | 180.0° |
| N2 | C4 | C1 | C2 | 1.9° | 0.0° |
| N2 | C4 | C1 | H1 | 180.0° | 179.9° |
| N2 | C4 | C1 | C | 174.2° | 180.0° |
| C2 | C1 | C4 | C | 176.1° | 180.0° |
| C2 | C1 | C | N | 36.1° | 0.0° |
| C2 | C1 | C | O | 142.8° | 179.9° |
| C2 | C1 | C4 | H1 | 178.0° | 179.9° |
| C4 | C1 | C | N | 147.8° | 180.0° |
| C4 | C1 | C | O | 33.2° | 0.1° |
| C4 | C1 | C2 | H4 | 178.2° | 180.0° |
| C1 | C | N | O | 179.0° | 179.9° |
| C | C1 | C4 | H1 | 5.9° | 0.1° |
| C1 | C | N | H2 | 178.9° | 179.9° |
| C1 | C | N | H3 | 1.0° | 0.0° |
| C | C1 | C2 | H4 | 5.7° | 0.0° |
| C | N | H2 | H3 | 180.0° | 179.9° |
| O | C | N | H2 | 0.0° | 0.0° |
| O | C | N | H3 | 180.0° | 179.9° |
