0F3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | S2 | sing | 1.66Å | 1.59Å | |
| O4 | S2 | doub | 1.42Å | 1.43Å | |
| S2 | N2 | sing | 1.66Å | 1.62Å | |
| S2 | O3 | doub | 1.42Å | 1.44Å | |
| N2 | C6 | sing | 1.40Å | 1.43Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.78Å | |
| N1 | S1 | sing | 1.66Å | 1.59Å | |
| O1 | S1 | doub | 1.42Å | 1.45Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | S2 | O4 | 108.4° | 106.4° |
| N3 | S2 | N2 | 108.3° | 107.2° |
| N3 | S2 | O3 | 109.3° | 106.4° |
| S2 | N3 | H8 | 109.5° | 120.0° |
| S2 | N3 | H9 | 109.5° | 120.0° |
| O4 | S2 | N2 | 105.6° | 106.4° |
| O4 | S2 | O3 | 117.7° | 123.1° |
| N2 | S2 | O3 | 107.2° | 106.4° |
| S2 | N2 | C6 | 125.6° | 120.0° |
| S2 | N2 | H7 | 105.3° | 120.0° |
| N2 | C6 | C5 | 118.2° | 120.1° |
| N2 | C6 | C1 | 122.3° | 120.1° |
| C6 | N2 | H7 | 105.3° | 120.0° |
| C5 | C6 | C1 | 119.5° | 119.8° |
| C6 | C5 | C4 | 120.9° | 119.9° |
| C6 | C5 | H6 | 119.5° | 120.0° |
| C6 | C1 | C2 | 120.5° | 119.9° |
| C6 | C1 | H3 | 119.7° | 120.1° |
| C5 | C4 | C3 | 119.5° | 120.1° |
| C5 | C4 | H5 | 120.3° | 119.9° |
| C4 | C5 | H6 | 119.5° | 120.1° |
| C1 | C2 | C3 | 118.7° | 120.1° |
| C2 | C1 | H3 | 119.8° | 120.0° |
| C1 | C2 | H4 | 120.7° | 120.0° |
| C4 | C3 | C2 | 120.9° | 120.1° |
| C4 | C3 | S1 | 119.0° | 119.9° |
| C3 | C4 | H5 | 120.3° | 120.0° |
| C2 | C3 | S1 | 120.0° | 120.0° |
| C3 | C2 | H4 | 120.7° | 119.9° |
| C3 | S1 | N1 | 107.4° | 107.3° |
| C3 | S1 | O1 | 107.4° | 106.4° |
| C3 | S1 | O2 | 107.2° | 106.4° |
| N1 | S1 | O1 | 110.2° | 106.4° |
| N1 | S1 | O2 | 109.2° | 106.4° |
| S1 | N1 | H1 | 109.5° | 120.0° |
| S1 | N1 | H2 | 109.5° | 119.9° |
| O1 | S1 | O2 | 115.0° | 123.1° |
| H1 | N1 | H2 | 109.4° | 120.1° |
| H8 | N3 | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | S2 | O4 | N2 | 115.9° | 114.1° |
| N3 | S2 | O4 | O3 | 124.6° | 123.0° |
| N3 | S2 | N2 | O3 | 117.8° | 113.6° |
| N3 | S2 | N2 | C6 | 51.9° | 65.3° |
| N3 | S2 | N2 | H7 | 174.1° | 114.6° |
| S2 | N3 | H8 | H9 | 120.0° | 180.0° |
| O4 | S2 | N2 | O3 | 126.2° | 132.9° |
| O4 | S2 | N2 | C6 | 167.9° | 48.2° |
| O4 | S2 | N2 | H7 | 69.9° | 131.8° |
| O4 | S2 | N3 | H8 | 180.0° | 118.6° |
| O4 | S2 | N3 | H9 | 60.0° | 61.5° |
| S2 | N2 | C6 | H7 | 122.2° | 180.0° |
| S2 | N2 | C6 | C5 | 169.1° | 75.1° |
| S2 | N2 | C6 | C1 | 11.6° | 105.4° |
| N2 | S2 | N3 | H8 | 65.9° | 5.0° |
| N2 | S2 | N3 | H9 | 54.1° | 175.0° |
| O3 | S2 | N2 | C6 | 65.8° | 178.9° |
| O3 | S2 | N2 | H7 | 56.3° | 1.1° |
| O3 | S2 | N3 | H8 | 50.5° | 108.5° |
| O3 | S2 | N3 | H9 | 170.5° | 71.4° |
| N2 | C6 | C5 | C1 | 179.3° | 179.5° |
| N2 | C6 | C5 | C4 | 179.2° | 180.0° |
| N2 | C6 | C1 | C2 | 179.2° | 180.0° |
| N2 | C6 | C1 | H3 | 0.8° | 0.3° |
| N2 | C6 | C5 | H6 | 0.8° | 0.2° |
| C6 | C5 | C4 | H6 | 180.0° | 179.8° |
| C5 | C6 | C1 | C2 | 0.1° | 0.5° |
| C6 | C5 | C4 | C3 | 0.0° | 0.3° |
| C5 | C6 | C1 | H3 | 179.9° | 179.8° |
| C6 | C5 | C4 | H5 | 180.0° | 179.8° |
| C5 | C6 | N2 | H7 | 68.7° | 105.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C6 | C1 | C2 | H3 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.0° | 0.2° |
| C6 | C1 | C2 | H4 | 180.0° | 179.8° |
| C1 | C6 | C5 | H6 | 179.8° | 179.7° |
| C1 | C6 | N2 | H7 | 110.6° | 74.5° |
| C5 | C4 | C3 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | S1 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C1 | C2 | C3 | S1 | 179.8° | 180.0° |
| C4 | C3 | C2 | S1 | 180.0° | 180.0° |
| C4 | C3 | S1 | N1 | 129.0° | 90.0° |
| C4 | C3 | S1 | O1 | 10.4° | 156.5° |
| C4 | C3 | S1 | O2 | 113.7° | 23.6° |
| C4 | C3 | C2 | H4 | 179.8° | 179.9° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C2 | C3 | S1 | N1 | 51.0° | 89.9° |
| C2 | C3 | S1 | O1 | 169.6° | 23.6° |
| C2 | C3 | S1 | O2 | 66.3° | 156.5° |
| C3 | C2 | C1 | H3 | 179.9° | 180.0° |
| C2 | C3 | C4 | H5 | 179.8° | 180.0° |
| C3 | S1 | N1 | O1 | 116.8° | 113.5° |
| C3 | S1 | N1 | O2 | 115.9° | 113.6° |
| C3 | S1 | O1 | O2 | 119.2° | 123.0° |
| C3 | S1 | N1 | H1 | 180.0° | 89.9° |
| C3 | S1 | N1 | H2 | 60.0° | 90.0° |
| S1 | C3 | C2 | H4 | 0.2° | 0.1° |
| S1 | C3 | C4 | H5 | 0.2° | 0.1° |
| N1 | S1 | O1 | O2 | 124.0° | 122.9° |
| S1 | N1 | H1 | H2 | 120.0° | 179.9° |
| O1 | S1 | N1 | H1 | 63.2° | 23.6° |
| O1 | S1 | N1 | H2 | 56.7° | 156.5° |
| O2 | S1 | N1 | H1 | 64.1° | 156.5° |
| O2 | S1 | N1 | H2 | 176.0° | 23.6° |
| H3 | C1 | C2 | H4 | 0.0° | 0.0° |
| H5 | C4 | C5 | H6 | 0.0° | 0.0° |
