URF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.40Å | |
| N1 | C6 | sing | 1.37Å | 1.40Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | N3 | sing | 1.35Å | 1.38Å | |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| N3 | C4 | sing | 1.35Å | 1.37Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C4 | C5 | sing | 1.42Å | 1.44Å | |
| C4 | O4 | doub | 1.22Å | 1.23Å | |
| C5 | C6 | doub | 1.35Å | 1.34Å | |
| C5 | F5 | sing | 1.35Å | 1.31Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.0° | 120.6° |
| C2 | N1 | HN1 | 108.1° | 119.6° |
| N1 | C2 | N3 | 114.4° | 121.0° |
| N1 | C2 | O2 | 123.5° | 119.5° |
| C6 | N1 | HN1 | 108.1° | 119.7° |
| N1 | C6 | C5 | 122.2° | 119.6° |
| N1 | C6 | H6 | 121.1° | 120.1° |
| N3 | C2 | O2 | 122.0° | 119.5° |
| C2 | N3 | C4 | 127.6° | 120.3° |
| C2 | N3 | HN3 | 116.5° | 119.9° |
| C4 | N3 | HN3 | 115.8° | 119.9° |
| N3 | C4 | C5 | 115.2° | 119.4° |
| N3 | C4 | O4 | 118.2° | 120.3° |
| C5 | C4 | O4 | 126.5° | 120.3° |
| C4 | C5 | C6 | 119.4° | 119.1° |
| C4 | C5 | F5 | 120.0° | 120.5° |
| C6 | C5 | F5 | 119.8° | 120.4° |
| C5 | C6 | H6 | 116.7° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | HN1 | 125.3° | 180.0° |
| N1 | C2 | N3 | O2 | 177.3° | 180.0° |
| N1 | C2 | N3 | C4 | 1.1° | 0.2° |
| N1 | C2 | N3 | HN3 | 178.9° | 180.0° |
| C2 | N1 | C6 | C5 | 3.7° | 0.0° |
| C2 | N1 | C6 | H6 | 176.3° | 180.0° |
| C6 | N1 | C2 | N3 | 1.7° | 0.0° |
| C6 | N1 | C2 | O2 | 178.9° | 180.0° |
| N1 | C6 | C5 | C4 | 4.8° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | F5 | 174.8° | 180.0° |
| HN1 | N1 | C2 | N3 | 123.6° | 180.0° |
| HN1 | N1 | C2 | O2 | 53.6° | 0.0° |
| HN1 | N1 | C6 | C5 | 121.5° | 180.0° |
| HN1 | N1 | C6 | H6 | 58.4° | 0.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 179.8° |
| C2 | N3 | C4 | C5 | 2.2° | 0.4° |
| C2 | N3 | C4 | O4 | 177.7° | 180.0° |
| O2 | C2 | N3 | C4 | 178.4° | 179.8° |
| O2 | C2 | N3 | HN3 | 1.6° | 0.0° |
| N3 | C4 | C5 | O4 | 175.1° | 179.6° |
| N3 | C4 | C5 | C6 | 3.9° | 0.4° |
| N3 | C4 | C5 | F5 | 173.9° | 179.8° |
| HN3 | N3 | C4 | C5 | 177.8° | 179.8° |
| HN3 | N3 | C4 | O4 | 2.3° | 0.2° |
| C4 | C5 | C6 | F5 | 170.0° | 179.8° |
| C4 | C5 | C6 | H6 | 175.2° | 179.8° |
| O4 | C4 | C5 | C6 | 179.0° | 180.0° |
| O4 | C4 | C5 | F5 | 11.1° | 0.2° |
| F5 | C5 | C6 | H6 | 5.2° | 0.0° |
