3NJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F4 | C4 | sing | 1.35Å | 1.32Å | |
| C3 | C4 | doub | 1.29Å | 1.32Å | |
| C3 | C2 | sing | 1.46Å | 1.48Å | |
| C4 | C5 | sing | 1.44Å | 1.46Å | |
| O3 | C2 | sing | 1.35Å | 1.43Å | |
| O3 | C1 | sing | 1.35Å | 1.44Å | |
| C2 | O2 | doub | 1.21Å | 1.19Å | |
| C5 | C6 | doub | 1.29Å | 1.34Å | |
| C1 | C6 | sing | 1.46Å | 1.48Å | |
| C1 | O1 | doub | 1.21Å | 1.20Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F4 | C4 | C3 | 120.2° | 115.1° |
| F4 | C4 | C5 | 118.8° | 115.0° |
| C4 | C3 | C2 | 129.7° | 124.4° |
| C3 | C4 | C5 | 121.0° | 130.0° |
| C4 | C3 | H1 | 115.1° | 117.8° |
| C3 | C2 | O3 | 119.5° | 122.0° |
| C3 | C2 | O2 | 130.1° | 119.0° |
| C2 | C3 | H1 | 115.1° | 117.8° |
| C4 | C5 | C6 | 120.5° | 130.0° |
| C4 | C5 | H2 | 119.7° | 115.0° |
| C2 | O3 | C1 | 89.8° | 117.8° |
| O3 | C2 | O2 | 110.3° | 119.0° |
| O3 | C1 | C6 | 134.4° | 122.0° |
| O3 | C1 | O1 | 106.1° | 119.0° |
| C5 | C6 | C1 | 130.5° | 124.4° |
| C6 | C5 | H2 | 119.7° | 115.0° |
| C5 | C6 | H3 | 114.8° | 117.8° |
| C6 | C1 | O1 | 119.4° | 119.0° |
| C1 | C6 | H3 | 114.8° | 117.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F4 | C4 | C3 | C5 | 176.8° | 179.7° |
| F4 | C4 | C3 | C2 | 162.0° | 175.4° |
| F4 | C4 | C5 | C6 | 152.5° | 179.6° |
| F4 | C4 | C3 | H1 | 18.0° | 4.4° |
| F4 | C4 | C5 | H2 | 27.5° | 0.3° |
| C4 | C3 | C2 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | O3 | 56.8° | 32.7° |
| C4 | C3 | C2 | O2 | 122.4° | 147.3° |
| C3 | C4 | C5 | C6 | 24.3° | 0.7° |
| C3 | C4 | C5 | H2 | 155.7° | 180.0° |
| C2 | C3 | C4 | C5 | 14.8° | 4.9° |
| C3 | C2 | O3 | O2 | 179.4° | 180.0° |
| C3 | C2 | O3 | C1 | 83.5° | 64.9° |
| C4 | C5 | C6 | H2 | 180.0° | 179.3° |
| C4 | C5 | C6 | C1 | 1.4° | 4.0° |
| C5 | C4 | C3 | H1 | 165.2° | 175.4° |
| C4 | C5 | C6 | H3 | 178.5° | 175.9° |
| C2 | O3 | C1 | C6 | 59.9° | 64.9° |
| C2 | O3 | C1 | O1 | 117.0° | 114.9° |
| O3 | C2 | C3 | H1 | 123.2° | 147.6° |
| C1 | O3 | C2 | O2 | 95.9° | 115.1° |
| O3 | C1 | C6 | C5 | 18.0° | 32.4° |
| O3 | C1 | C6 | O1 | 176.5° | 179.8° |
| O3 | C1 | C6 | H3 | 162.0° | 147.5° |
| O2 | C2 | C3 | H1 | 57.6° | 32.4° |
| C5 | C6 | C1 | H3 | 180.0° | 179.9° |
| C5 | C6 | C1 | O1 | 158.5° | 147.4° |
| C1 | C6 | C5 | H2 | 178.6° | 175.3° |
| O1 | C1 | C6 | H3 | 21.5° | 32.8° |
| H2 | C5 | C6 | H3 | 1.4° | 4.8° |
