O0F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | S | sing | 1.66Å | 1.60Å | |
| N2 | C2 | sing | 1.40Å | 1.36Å | |
| O | S | doub | 1.42Å | 1.45Å | |
| S | O1 | doub | 1.42Å | 1.42Å | |
| S | C3 | sing | 1.76Å | 1.77Å | |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C | C5 | sing | 1.39Å | 1.45Å | Aromatic |
| C | C6 | sing | 1.48Å | 1.44Å | |
| N3 | C6 | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | N4 | sing | 1.29Å | 1.34Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.79Å | |
| C6 | N6 | sing | 1.34Å | 1.33Å | Aromatic |
| O3 | S1 | doub | 1.42Å | 1.44Å | |
| N4 | N5 | sing | 1.29Å | 1.29Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | N1 | sing | 1.66Å | 1.67Å | |
| N6 | N5 | doub | 1.29Å | 1.23Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | S | O | 106.6° | 106.4° |
| N | S | O1 | 106.6° | 106.4° |
| N | S | C3 | 107.0° | 107.2° |
| S | N | H7 | 109.5° | 120.1° |
| S | N | H8 | 109.4° | 120.0° |
| N2 | C2 | C3 | 123.8° | 120.0° |
| N2 | C2 | C1 | 118.9° | 120.0° |
| C2 | N2 | H3 | 109.5° | 119.9° |
| C2 | N2 | H4 | 109.4° | 120.0° |
| O | S | O1 | 123.3° | 123.2° |
| O | S | C3 | 104.9° | 106.4° |
| O1 | S | C3 | 107.6° | 106.4° |
| S | C3 | C2 | 119.8° | 119.9° |
| S | C3 | C4 | 117.9° | 119.9° |
| C3 | C2 | C1 | 117.3° | 120.0° |
| C2 | C3 | C4 | 122.3° | 120.2° |
| C2 | C1 | C | 121.8° | 119.8° |
| C2 | C1 | H9 | 119.1° | 120.1° |
| C3 | C4 | C5 | 120.7° | 120.2° |
| C3 | C4 | H6 | 119.6° | 119.9° |
| C1 | C | C5 | 119.8° | 119.8° |
| C1 | C | C6 | 115.3° | 120.1° |
| C | C1 | H9 | 119.1° | 120.1° |
| C4 | C5 | C | 117.9° | 120.0° |
| C4 | C5 | S1 | 116.3° | 120.0° |
| C5 | C4 | H6 | 119.7° | 119.9° |
| C5 | C | C6 | 125.0° | 120.0° |
| C | C5 | S1 | 125.6° | 120.0° |
| C | C6 | N3 | 129.6° | 126.6° |
| C | C6 | N6 | 122.6° | 126.7° |
| C6 | N3 | N4 | 104.0° | 107.8° |
| N3 | C6 | N6 | 107.8° | 106.6° |
| N3 | N4 | N5 | 109.9° | 109.3° |
| N3 | N4 | H5 | 125.0° | 125.3° |
| C5 | S1 | O3 | 106.0° | 106.4° |
| C5 | S1 | O2 | 106.8° | 106.4° |
| C5 | S1 | N1 | 123.1° | 107.2° |
| C6 | N6 | N5 | 109.8° | 107.3° |
| O3 | S1 | O2 | 108.6° | 123.1° |
| O3 | S1 | N1 | 105.1° | 106.4° |
| N4 | N5 | N6 | 108.5° | 108.9° |
| N5 | N4 | H5 | 125.0° | 125.3° |
| O2 | S1 | N1 | 106.6° | 106.4° |
| S1 | N1 | H1 | 109.5° | 120.0° |
| S1 | N1 | H2 | 109.5° | 120.0° |
| H1 | N1 | H2 | 109.5° | 119.9° |
| H3 | N2 | H4 | 109.5° | 120.1° |
| H7 | N | H8 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | S | O | O1 | 123.5° | 122.9° |
| N | S | O | C3 | 113.2° | 114.1° |
| N | S | O1 | C3 | 114.5° | 114.1° |
| N | S | C3 | C2 | 86.8° | 64.7° |
| N | S | C3 | C4 | 94.4° | 115.0° |
| S | N | H7 | H8 | 120.0° | 180.0° |
| N2 | C2 | C3 | S | 0.3° | 0.3° |
| N2 | C2 | C3 | C1 | 179.9° | 180.0° |
| N2 | C2 | C3 | C4 | 179.0° | 179.9° |
| N2 | C2 | C1 | C | 178.2° | 180.0° |
| C2 | N2 | H3 | H4 | 120.0° | 180.0° |
| N2 | C2 | C1 | H9 | 1.8° | 0.0° |
| O | S | O1 | C3 | 122.0° | 123.0° |
| O | S | C3 | C2 | 26.2° | 48.8° |
| O | S | C3 | C4 | 152.6° | 131.4° |
| O | S | N | H7 | 180.0° | 126.4° |
| O | S | N | H8 | 60.0° | 53.6° |
| O1 | S | C3 | C2 | 159.0° | 178.3° |
| O1 | S | C3 | C4 | 19.8° | 1.5° |
| O1 | S | N | H7 | 46.7° | 6.5° |
| O1 | S | N | H8 | 166.7° | 173.5° |
| S | C3 | C2 | C4 | 178.7° | 179.8° |
| S | C3 | C2 | C1 | 179.6° | 179.8° |
| S | C3 | C4 | C5 | 178.3° | 180.0° |
| S | C3 | C4 | H6 | 1.7° | 0.1° |
| C3 | S | N | H7 | 68.2° | 120.0° |
| C3 | S | N | H8 | 51.8° | 60.0° |
| C3 | C2 | C1 | C | 1.9° | 0.0° |
| C2 | C3 | C4 | C5 | 3.0° | 0.2° |
| C3 | C2 | N2 | H3 | 180.0° | 0.0° |
| C3 | C2 | N2 | H4 | 60.0° | 180.0° |
| C2 | C3 | C4 | H6 | 177.0° | 179.7° |
| C3 | C2 | C1 | H9 | 178.1° | 179.9° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C2 | C1 | C | H9 | 180.0° | 179.9° |
| C2 | C1 | C | C5 | 2.6° | 0.3° |
| C2 | C1 | C | C6 | 178.2° | 180.0° |
| C1 | C2 | N2 | H3 | 0.1° | 180.0° |
| C1 | C2 | N2 | H4 | 119.9° | 0.1° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C3 | C4 | C5 | C | 2.3° | 0.5° |
| C3 | C4 | C5 | S1 | 173.5° | 179.9° |
| C1 | C | C5 | C4 | 0.4° | 0.5° |
| C1 | C | C5 | C6 | 179.1° | 179.7° |
| C1 | C | C6 | N3 | 44.4° | 0.4° |
| C1 | C | C5 | S1 | 175.8° | 180.0° |
| C1 | C | C6 | N6 | 134.9° | 180.0° |
| C4 | C5 | C | S1 | 175.4° | 179.5° |
| C4 | C5 | C | C6 | 179.6° | 179.8° |
| C4 | C5 | S1 | O3 | 124.3° | 1.5° |
| C4 | C5 | S1 | O2 | 8.6° | 131.5° |
| C4 | C5 | S1 | N1 | 115.0° | 115.0° |
| C5 | C | C6 | N3 | 136.4° | 179.3° |
| C5 | C | C6 | N6 | 44.3° | 0.3° |
| C | C5 | S1 | O3 | 51.2° | 179.1° |
| C | C5 | S1 | O2 | 166.8° | 48.0° |
| C | C5 | S1 | N1 | 69.6° | 65.5° |
| C | C5 | C4 | H6 | 177.7° | 179.4° |
| C5 | C | C1 | H9 | 177.5° | 179.7° |
| C | C6 | N3 | N6 | 179.4° | 179.6° |
| C | C6 | N3 | N4 | 179.5° | 179.9° |
| C6 | C | C5 | S1 | 5.1° | 0.3° |
| C | C6 | N6 | N5 | 178.7° | 180.0° |
| C6 | C | C1 | H9 | 1.8° | 0.1° |
| C6 | N3 | N4 | N5 | 1.0° | 0.0° |
| N3 | C6 | N6 | N5 | 0.7° | 0.4° |
| C6 | N3 | N4 | H5 | 179.0° | 179.8° |
| N4 | N3 | C6 | N6 | 0.2° | 0.2° |
| N3 | N4 | N5 | H5 | 180.0° | 179.8° |
| N3 | N4 | N5 | N6 | 1.5° | 0.2° |
| C5 | S1 | O3 | O2 | 114.4° | 123.0° |
| C5 | S1 | O3 | N1 | 131.8° | 114.1° |
| C5 | S1 | O2 | N1 | 133.3° | 114.1° |
| C5 | S1 | N1 | H1 | 180.0° | 0.0° |
| C5 | S1 | N1 | H2 | 60.0° | 179.7° |
| S1 | C5 | C4 | H6 | 6.5° | 0.0° |
| C6 | N6 | N5 | N4 | 1.4° | 0.4° |
| O3 | S1 | O2 | N1 | 112.8° | 122.9° |
| O3 | S1 | N1 | H1 | 58.9° | 113.6° |
| O3 | S1 | N1 | H2 | 178.9° | 66.7° |
| O2 | S1 | N1 | H1 | 56.3° | 113.5° |
| O2 | S1 | N1 | H2 | 63.7° | 66.1° |
| S1 | N1 | H1 | H2 | 120.0° | 179.7° |
| N6 | N5 | N4 | H5 | 178.5° | 180.0° |
