FOT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | O2 | doub | 1.22Å | 1.25Å | |
| C2 | N3 | sing | 1.34Å | 1.35Å | |
| C2 | N1 | sing | 1.34Å | 1.35Å | |
| C6 | C5 | sing | 1.47Å | 1.48Å | |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| C6 | O6 | doub | 1.22Å | 1.25Å | |
| C5 | F5 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | doub | 1.36Å | 1.48Å | |
| N3 | C4 | sing | 1.38Å | 1.34Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C4 | C41 | sing | 1.48Å | 1.50Å | |
| C41 | O42 | doub | 1.21Å | 1.25Å | |
| C41 | O41 | sing | 1.35Å | 1.26Å | |
| O41 | HO41 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | N3 | 118.4° | 119.1° |
| O2 | C2 | N1 | 119.5° | 119.1° |
| N3 | C2 | N1 | 122.1° | 121.9° |
| C2 | N3 | C4 | 121.5° | 121.2° |
| C2 | N3 | HN3 | 119.3° | 119.5° |
| C2 | N1 | C6 | 122.7° | 120.5° |
| C2 | N1 | HN1 | 118.6° | 119.8° |
| C5 | C6 | N1 | 118.3° | 118.9° |
| C5 | C6 | O6 | 120.3° | 120.5° |
| C6 | C5 | F5 | 121.6° | 120.8° |
| C6 | C5 | C4 | 115.9° | 118.3° |
| N1 | C6 | O6 | 121.4° | 120.6° |
| C6 | N1 | HN1 | 118.7° | 119.8° |
| F5 | C5 | C4 | 122.5° | 120.8° |
| C5 | C4 | N3 | 119.5° | 119.3° |
| C5 | C4 | C41 | 119.7° | 120.3° |
| C4 | N3 | HN3 | 119.3° | 119.4° |
| N3 | C4 | C41 | 120.9° | 120.4° |
| C4 | C41 | O42 | 117.4° | 120.0° |
| C4 | C41 | O41 | 119.2° | 120.0° |
| O42 | C41 | O41 | 123.4° | 120.0° |
| C41 | O41 | HO41 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | N3 | N1 | 179.8° | 179.7° |
| O2 | C2 | N1 | C6 | 179.6° | 180.0° |
| O2 | C2 | N3 | C4 | 179.7° | 180.0° |
| O2 | C2 | N3 | HN3 | 0.3° | 0.0° |
| O2 | C2 | N1 | HN1 | 0.4° | 0.0° |
| N3 | C2 | N1 | C6 | 0.2° | 0.3° |
| C2 | N3 | C4 | C5 | 0.2° | 0.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
| N3 | C2 | N1 | HN1 | 179.8° | 179.7° |
| C2 | N3 | C4 | C41 | 179.9° | 179.8° |
| C2 | N1 | C6 | C5 | 0.5° | 0.0° |
| C2 | N1 | C6 | HN1 | 180.0° | 180.0° |
| C2 | N1 | C6 | O6 | 179.6° | 179.7° |
| N1 | C2 | N3 | C4 | 0.1° | 0.3° |
| N1 | C2 | N3 | HN3 | 179.9° | 179.7° |
| C5 | C6 | N1 | O6 | 179.1° | 179.8° |
| C6 | C5 | F5 | C4 | 179.7° | 179.8° |
| C6 | C5 | C4 | N3 | 0.5° | 0.2° |
| C5 | C6 | N1 | HN1 | 179.5° | 180.0° |
| C6 | C5 | C4 | C41 | 179.6° | 180.0° |
| N1 | C6 | C5 | F5 | 179.6° | 180.0° |
| N1 | C6 | C5 | C4 | 0.7° | 0.2° |
| O6 | C6 | C5 | F5 | 0.5° | 0.2° |
| O6 | C6 | C5 | C4 | 179.8° | 180.0° |
| O6 | C6 | N1 | HN1 | 0.4° | 0.3° |
| F5 | C5 | C4 | N3 | 179.8° | 180.0° |
| F5 | C5 | C4 | C41 | 0.1° | 0.2° |
| C5 | C4 | N3 | C41 | 179.8° | 179.8° |
| C5 | C4 | N3 | HN3 | 179.8° | 180.0° |
| C5 | C4 | C41 | O42 | 57.8° | 0.0° |
| C5 | C4 | C41 | O41 | 121.7° | 180.0° |
| N3 | C4 | C41 | O42 | 122.0° | 179.7° |
| N3 | C4 | C41 | O41 | 58.5° | 0.2° |
| HN3 | N3 | C4 | C41 | 0.1° | 0.3° |
| C4 | C41 | O42 | O41 | 179.4° | 180.0° |
| C4 | C41 | O41 | HO41 | 179.4° | 180.0° |
| O42 | C41 | O41 | HO41 | 0.0° | 0.1° |
