3N9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | O3 | sing | 1.47Å | 1.46Å | |
| O3 | C2 | sing | 1.43Å | 1.42Å | |
| F4 | C4 | sing | 1.35Å | 1.32Å | |
| C3 | C2 | sing | 1.51Å | 1.44Å | |
| C3 | C4 | doub | 1.34Å | 1.37Å | |
| C2 | O2 | sing | 1.43Å | 1.41Å | |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| C4 | C5 | sing | 1.46Å | 1.38Å | |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C6 | sing | 1.41Å | 1.38Å | |
| C5 | C6 | doub | 1.35Å | 1.40Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| O2 | H4 | sing | 0.97Å | 0.95Å | |
| O4 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | O3 | C2 | 118.6° | 113.9° |
| O3 | O4 | H5 | 109.5° | 114.0° |
| O3 | C2 | C3 | 99.1° | 107.8° |
| O3 | C2 | O2 | 116.7° | 107.6° |
| O3 | C2 | C1 | 123.0° | 107.8° |
| F4 | C4 | C3 | 111.8° | 119.2° |
| F4 | C4 | C5 | 121.4° | 119.3° |
| C2 | C3 | C4 | 119.2° | 118.8° |
| C3 | C2 | O2 | 110.4° | 107.8° |
| C3 | C2 | C1 | 113.6° | 117.6° |
| C2 | C3 | H1 | 120.4° | 120.6° |
| C3 | C4 | C5 | 126.8° | 121.5° |
| C4 | C3 | H1 | 120.4° | 120.6° |
| O2 | C2 | C1 | 94.6° | 107.8° |
| C2 | O2 | H4 | 109.5° | 114.0° |
| C2 | C1 | O1 | 117.0° | 120.8° |
| C2 | C1 | C6 | 123.3° | 118.3° |
| C4 | C5 | C6 | 115.8° | 122.8° |
| C4 | C5 | H2 | 122.1° | 118.6° |
| O1 | C1 | C6 | 119.7° | 120.9° |
| C1 | C6 | C5 | 120.7° | 121.0° |
| C1 | C6 | H3 | 119.7° | 119.5° |
| C6 | C5 | H2 | 122.1° | 118.6° |
| C5 | C6 | H3 | 119.6° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | O3 | C2 | C3 | 90.5° | 51.0° |
| O4 | O3 | C2 | O2 | 28.0° | 65.0° |
| O4 | O3 | C2 | C1 | 143.6° | 178.9° |
| O3 | C2 | C3 | O2 | 123.0° | 115.9° |
| O3 | C2 | C3 | C1 | 132.2° | 122.0° |
| O3 | C2 | C3 | C4 | 127.4° | 122.1° |
| O3 | C2 | O2 | C1 | 130.7° | 116.0° |
| O3 | C2 | C1 | O1 | 66.1° | 58.0° |
| O3 | C2 | C1 | C6 | 117.0° | 121.8° |
| O3 | C2 | C3 | H1 | 52.6° | 58.0° |
| O3 | C2 | O2 | H4 | 106.2° | 64.0° |
| C2 | O3 | O4 | H5 | 180.0° | 180.0° |
| F4 | C4 | C3 | C2 | 167.6° | 180.0° |
| F4 | C4 | C3 | C5 | 177.2° | 179.9° |
| F4 | C4 | C5 | C6 | 166.7° | 179.7° |
| F4 | C4 | C3 | H1 | 12.4° | 0.1° |
| F4 | C4 | C5 | H2 | 13.3° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C3 | C2 | O2 | C1 | 117.2° | 127.9° |
| C2 | C3 | C4 | C5 | 9.6° | 0.1° |
| C3 | C2 | C1 | O1 | 174.6° | 180.0° |
| C3 | C2 | C1 | C6 | 2.3° | 0.3° |
| C3 | C2 | O2 | H4 | 141.7° | 52.1° |
| C4 | C3 | C2 | O2 | 109.6° | 122.0° |
| C4 | C3 | C2 | C1 | 4.9° | 0.0° |
| C3 | C4 | C5 | C6 | 10.3° | 0.2° |
| C3 | C4 | C5 | H2 | 169.8° | 179.9° |
| O2 | C2 | C1 | O1 | 60.0° | 57.9° |
| O2 | C2 | C1 | C6 | 116.9° | 122.3° |
| O2 | C2 | C3 | H1 | 70.4° | 57.9° |
| C2 | C1 | O1 | C6 | 177.0° | 179.7° |
| C2 | C1 | C6 | C5 | 3.4° | 0.6° |
| C1 | C2 | C3 | H1 | 175.2° | 180.0° |
| C2 | C1 | C6 | H3 | 176.6° | 179.7° |
| C1 | C2 | O2 | H4 | 24.4° | 180.0° |
| C4 | C5 | C6 | C1 | 6.7° | 0.6° |
| C4 | C5 | C6 | H2 | 180.0° | 179.7° |
| C5 | C4 | C3 | H1 | 170.4° | 180.0° |
| C4 | C5 | C6 | H3 | 173.3° | 179.6° |
| O1 | C1 | C6 | C5 | 173.4° | 179.7° |
| O1 | C1 | C6 | H3 | 6.7° | 0.1° |
| C1 | C6 | C5 | H3 | 180.0° | 179.8° |
| C1 | C6 | C5 | H2 | 173.3° | 179.8° |
| H2 | C5 | C6 | H3 | 6.7° | 0.0° |
