FPY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.41Å | |
| N1 | C6 | sing | 1.39Å | 1.46Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | O2 | doub | 1.22Å | 1.24Å | |
| C2 | N3 | sing | 1.35Å | 1.38Å | |
| N3 | C4 | sing | 1.47Å | 1.43Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | sing | 1.43Å | 1.50Å | |
| C4 | C5 | sing | 1.51Å | 1.44Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | F5 | sing | 1.35Å | 1.32Å | |
| C5 | C6 | doub | 1.32Å | 1.34Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 123.3° | 123.3° |
| C2 | N1 | HN1 | 107.3° | 118.4° |
| N1 | C2 | O2 | 126.1° | 119.1° |
| N1 | C2 | N3 | 114.0° | 121.9° |
| C6 | N1 | HN1 | 107.3° | 118.3° |
| N1 | C6 | C5 | 120.6° | 121.2° |
| N1 | C6 | H6 | 123.8° | 119.4° |
| O2 | C2 | N3 | 119.9° | 119.1° |
| C2 | N3 | C4 | 124.6° | 118.3° |
| C2 | N3 | HN3 | 115.8° | 120.8° |
| C4 | N3 | HN3 | 119.7° | 120.8° |
| N3 | C4 | O4 | 103.2° | 107.9° |
| N3 | C4 | C5 | 119.0° | 117.2° |
| N3 | C4 | H4 | 104.9° | 107.9° |
| O4 | C4 | C5 | 99.8° | 107.9° |
| O4 | C4 | H4 | 122.8° | 107.7° |
| C4 | O4 | HO4 | 103.2° | 106.8° |
| C5 | C4 | H4 | 108.1° | 107.9° |
| C4 | C5 | F5 | 119.7° | 120.9° |
| C4 | C5 | C6 | 118.5° | 118.1° |
| F5 | C5 | C6 | 121.8° | 121.0° |
| C5 | C6 | H6 | 115.6° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | HN1 | 125.3° | 179.9° |
| N1 | C2 | O2 | N3 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| N1 | C2 | N3 | HN3 | 179.9° | 179.9° |
| C2 | N1 | C6 | C5 | 0.2° | 0.1° |
| C2 | N1 | C6 | H6 | 179.7° | 180.0° |
| C6 | N1 | C2 | O2 | 179.5° | 179.9° |
| C6 | N1 | C2 | N3 | 0.5° | 0.0° |
| N1 | C6 | C5 | C4 | 0.4° | 0.1° |
| N1 | C6 | C5 | F5 | 179.1° | 180.0° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| HN1 | N1 | C2 | O2 | 54.3° | 0.0° |
| HN1 | N1 | C2 | N3 | 125.8° | 179.9° |
| HN1 | N1 | C6 | C5 | 125.5° | 180.0° |
| HN1 | N1 | C6 | H6 | 54.5° | 0.1° |
| O2 | C2 | N3 | C4 | 179.9° | 180.0° |
| O2 | C2 | N3 | HN3 | 0.1° | 0.1° |
| C2 | N3 | C4 | HN3 | 180.0° | 179.9° |
| C2 | N3 | C4 | O4 | 108.8° | 121.9° |
| C2 | N3 | C4 | C5 | 0.5° | 0.0° |
| C2 | N3 | C4 | H4 | 121.5° | 122.0° |
| N3 | C4 | O4 | C5 | 123.1° | 127.5° |
| N3 | C4 | O4 | H4 | 117.8° | 116.2° |
| N3 | C4 | C5 | H4 | 119.4° | 122.0° |
| N3 | C4 | O4 | HO4 | 180.0° | 176.2° |
| N3 | C4 | C5 | F5 | 178.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.7° | 0.1° |
| HN3 | N3 | C4 | O4 | 71.2° | 58.0° |
| HN3 | N3 | C4 | C5 | 179.5° | 179.9° |
| HN3 | N3 | C4 | H4 | 58.5° | 58.1° |
| O4 | C4 | C5 | H4 | 129.4° | 116.1° |
| O4 | C4 | C5 | F5 | 70.0° | 58.1° |
| O4 | C4 | C5 | C6 | 110.5° | 122.0° |
| C5 | C4 | O4 | HO4 | 56.9° | 56.3° |
| C4 | C5 | F5 | C6 | 179.5° | 179.9° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| H4 | C4 | O4 | HO4 | 62.2° | 60.0° |
| H4 | C4 | C5 | F5 | 59.4° | 58.0° |
| H4 | C4 | C5 | C6 | 120.2° | 121.9° |
| F5 | C5 | C6 | H6 | 0.8° | 0.1° |
