I5F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C8 | doub | 1.30Å | 1.30Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.39Å | Aromatic |
| C8 | N3 | sing | 1.38Å | 1.35Å | Aromatic |
| N1 | C7 | doub | 1.31Å | 1.31Å | Aromatic |
| N3 | C7 | sing | 1.36Å | 1.37Å | Aromatic |
| N3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | S1 | sing | 1.77Å | 1.73Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| S1 | C5 | sing | 1.77Å | 1.75Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.36Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N2 | N1 | 107.7° | 110.1° |
| N2 | C8 | N3 | 110.0° | 107.5° |
| N2 | C8 | H2 | 125.0° | 126.3° |
| N2 | N1 | C7 | 106.7° | 109.4° |
| C8 | N3 | C7 | 105.6° | 104.7° |
| C8 | N3 | C4 | 141.5° | 138.5° |
| N3 | C8 | H2 | 125.0° | 126.2° |
| N1 | C7 | N3 | 109.9° | 108.3° |
| N1 | C7 | S1 | 134.7° | 144.8° |
| C7 | N3 | C4 | 112.7° | 116.9° |
| N3 | C7 | S1 | 115.4° | 106.8° |
| N3 | C4 | C3 | 129.2° | 127.1° |
| N3 | C4 | C5 | 109.8° | 115.1° |
| C7 | S1 | C5 | 87.4° | 94.8° |
| C3 | C4 | C5 | 120.9° | 117.8° |
| C4 | C3 | C2 | 118.4° | 120.7° |
| C4 | C3 | H3 | 120.8° | 119.7° |
| C4 | C5 | S1 | 114.6° | 106.3° |
| C4 | C5 | C6 | 120.6° | 121.5° |
| C3 | C2 | C1 | 120.3° | 120.7° |
| C2 | C3 | H3 | 120.8° | 119.6° |
| C3 | C2 | H5 | 119.9° | 119.6° |
| S1 | C5 | C6 | 124.8° | 132.1° |
| C5 | C6 | C1 | 118.5° | 119.8° |
| C5 | C6 | H1 | 120.8° | 120.1° |
| C2 | C1 | C6 | 121.3° | 119.4° |
| C2 | C1 | O1 | 120.0° | 120.3° |
| C1 | C2 | H5 | 119.9° | 119.6° |
| C6 | C1 | O1 | 118.7° | 120.3° |
| C1 | C6 | H1 | 120.7° | 120.1° |
| C1 | O1 | H4 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | N3 | H2 | 180.0° | 180.0° |
| C8 | N2 | N1 | C7 | 2.0° | 0.3° |
| N2 | C8 | N3 | C7 | 2.2° | 0.0° |
| N2 | C8 | N3 | C4 | 176.0° | 180.0° |
| N1 | N2 | C8 | N3 | 0.2° | 0.2° |
| N2 | N1 | C7 | N3 | 3.4° | 0.3° |
| N2 | N1 | C7 | S1 | 179.9° | 179.8° |
| N1 | N2 | C8 | H2 | 179.8° | 179.8° |
| C8 | N3 | C7 | N1 | 3.5° | 0.2° |
| C8 | N3 | C7 | C4 | 175.8° | 180.0° |
| C8 | N3 | C7 | S1 | 179.1° | 179.9° |
| C8 | N3 | C4 | C3 | 4.4° | 0.0° |
| C8 | N3 | C4 | C5 | 174.3° | 179.7° |
| N1 | C7 | N3 | S1 | 177.4° | 180.0° |
| N1 | C7 | N3 | C4 | 179.4° | 179.8° |
| N1 | C7 | S1 | C5 | 179.9° | 180.0° |
| C7 | N3 | C4 | C3 | 177.9° | 180.0° |
| C7 | N3 | C4 | C5 | 0.8° | 0.3° |
| N3 | C7 | S1 | C5 | 3.6° | 0.0° |
| C7 | N3 | C8 | H2 | 177.8° | 180.0° |
| C4 | N3 | C7 | S1 | 3.3° | 0.1° |
| N3 | C4 | C3 | C5 | 178.5° | 179.7° |
| N3 | C4 | C3 | C2 | 179.1° | 179.7° |
| N3 | C4 | C5 | S1 | 2.0° | 0.2° |
| N3 | C4 | C5 | C6 | 179.7° | 179.7° |
| C4 | N3 | C8 | H2 | 4.0° | 0.0° |
| N3 | C4 | C3 | H3 | 0.9° | 0.2° |
| C7 | S1 | C5 | C4 | 3.1° | 0.1° |
| C7 | S1 | C5 | C6 | 179.3° | 179.8° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | S1 | 179.2° | 180.0° |
| C3 | C4 | C5 | C6 | 1.5° | 0.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C4 | C3 | C2 | H5 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.1° |
| C4 | C5 | S1 | C6 | 177.6° | 180.0° |
| C4 | C5 | C6 | C1 | 2.1° | 0.0° |
| C4 | C5 | C6 | H1 | 177.9° | 180.0° |
| C5 | C4 | C3 | H3 | 179.4° | 180.0° |
| C3 | C2 | C1 | H5 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.8° | 0.0° |
| C3 | C2 | C1 | O1 | 178.4° | 180.0° |
| S1 | C5 | C6 | C1 | 179.6° | 180.0° |
| S1 | C5 | C6 | H1 | 0.4° | 0.0° |
| C5 | C6 | C1 | C2 | 1.8° | 0.0° |
| C5 | C6 | C1 | H1 | 180.0° | 180.0° |
| C5 | C6 | C1 | O1 | 179.4° | 180.0° |
| C2 | C1 | C6 | O1 | 177.6° | 180.0° |
| C2 | C1 | C6 | H1 | 178.2° | 180.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | O1 | H4 | 180.0° | 89.9° |
| C6 | C1 | O1 | H4 | 2.4° | 90.1° |
| C6 | C1 | C2 | H5 | 179.2° | 180.0° |
| O1 | C1 | C6 | H1 | 0.6° | 0.0° |
| O1 | C1 | C2 | H5 | 1.6° | 0.0° |
| H3 | C3 | C2 | H5 | 0.2° | 0.1° |
