4NF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | N3 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.35Å | 1.43Å | |
| C4 | S2 | doub | 1.60Å | 1.66Å | |
| N2 | C5 | sing | 1.40Å | 1.43Å | |
| C5 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | C8 | sing | 1.48Å | 1.43Å | |
| N3 | O3 | sing | 1.22Å | 1.29Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | N3 | C8 | 119.9° | 120.0° |
| O4 | N3 | O3 | 120.0° | 120.1° |
| C7 | C6 | C5 | 120.3° | 119.9° |
| C6 | C7 | C8 | 118.9° | 120.0° |
| C7 | C6 | H5 | 119.8° | 120.0° |
| C6 | C7 | H6 | 120.6° | 119.9° |
| C6 | C5 | N2 | 117.4° | 120.0° |
| C6 | C5 | C10 | 119.9° | 119.9° |
| C5 | C6 | H5 | 119.8° | 120.1° |
| C7 | C8 | N3 | 117.5° | 119.9° |
| C7 | C8 | C9 | 121.7° | 120.2° |
| C8 | C7 | H6 | 120.5° | 120.0° |
| N2 | C4 | S2 | 120.7° | 120.0° |
| C4 | N2 | C5 | 122.8° | 120.0° |
| C4 | N2 | H1 | 118.6° | 120.0° |
| N2 | C4 | H3 | 119.7° | 120.0° |
| S2 | C4 | H3 | 119.6° | 120.0° |
| N2 | C5 | C10 | 122.6° | 120.1° |
| C5 | N2 | H1 | 118.6° | 120.0° |
| C5 | C10 | C9 | 120.1° | 119.9° |
| C5 | C10 | H8 | 119.9° | 120.0° |
| C8 | N3 | O3 | 119.9° | 119.9° |
| N3 | C8 | C9 | 120.8° | 119.9° |
| C8 | C9 | C10 | 119.0° | 120.0° |
| C8 | C9 | H7 | 120.5° | 120.0° |
| C10 | C9 | H7 | 120.5° | 119.9° |
| C9 | C10 | H8 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | N3 | C8 | C7 | 103.4° | 0.1° |
| O4 | N3 | C8 | O3 | 175.3° | 180.0° |
| O4 | N3 | C8 | C9 | 75.4° | 179.9° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | N2 | 179.6° | 180.0° |
| C7 | C6 | C5 | C10 | 0.8° | 0.3° |
| C6 | C7 | C8 | N3 | 179.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.1° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C6 | C5 | N2 | C4 | 127.8° | 42.6° |
| C6 | C5 | N2 | C10 | 179.6° | 179.7° |
| C6 | C5 | C10 | C9 | 0.7° | 0.6° |
| C6 | C5 | N2 | H1 | 52.2° | 137.2° |
| C5 | C6 | C7 | H6 | 179.4° | 180.0° |
| C6 | C5 | C10 | H8 | 179.2° | 179.8° |
| C7 | C8 | N3 | C9 | 178.8° | 179.9° |
| C7 | C8 | N3 | O3 | 71.9° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.4° |
| C8 | C7 | C6 | H5 | 179.4° | 180.0° |
| C7 | C8 | C9 | H7 | 179.8° | 179.9° |
| N2 | C4 | S2 | H3 | 180.0° | 180.0° |
| C4 | N2 | C5 | H1 | 180.0° | 179.8° |
| C4 | N2 | C5 | C10 | 52.7° | 137.7° |
| S2 | C4 | N2 | C5 | 59.3° | 5.4° |
| S2 | C4 | N2 | H1 | 120.7° | 174.8° |
| N2 | C5 | C10 | C9 | 179.7° | 179.7° |
| C5 | N2 | C4 | H3 | 120.7° | 174.5° |
| N2 | C5 | C6 | H5 | 0.4° | 0.0° |
| N2 | C5 | C10 | H8 | 0.3° | 0.1° |
| C5 | C10 | C9 | C8 | 0.4° | 0.6° |
| C5 | C10 | C9 | H8 | 180.0° | 179.7° |
| C10 | C5 | N2 | H1 | 127.3° | 42.5° |
| C10 | C5 | C6 | H5 | 179.2° | 179.7° |
| C5 | C10 | C9 | H7 | 179.5° | 179.7° |
| N3 | C8 | C9 | C10 | 178.9° | 179.8° |
| N3 | C8 | C7 | H6 | 1.0° | 0.0° |
| N3 | C8 | C9 | H7 | 1.0° | 0.0° |
| O3 | N3 | C8 | C9 | 109.4° | 0.1° |
| C8 | C9 | C10 | H7 | 180.0° | 179.7° |
| C9 | C8 | C7 | H6 | 179.7° | 179.9° |
| C8 | C9 | C10 | H8 | 179.5° | 179.7° |
| H1 | N2 | C4 | H3 | 59.3° | 5.2° |
| H5 | C6 | C7 | H6 | 0.5° | 0.0° |
| H7 | C9 | C10 | H8 | 0.5° | 0.0° |
