U4D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C5 | sing | 1.40Å | 1.33Å | |
| F1 | C5 | sing | 1.40Å | 1.33Å | |
| C5 | F2 | sing | 1.40Å | 1.33Å | |
| C5 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N | sing | 1.32Å | 1.34Å | Aromatic |
| C | N | doub | 1.32Å | 1.35Å | Aromatic |
| C | O | sing | 1.36Å | 1.32Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C5 | F1 | 106.2° | 109.5° |
| F | C5 | F2 | 104.9° | 109.5° |
| F | C5 | C3 | 112.6° | 109.5° |
| F1 | C5 | F2 | 105.9° | 109.5° |
| F1 | C5 | C3 | 112.5° | 109.4° |
| F2 | C5 | C3 | 114.1° | 109.5° |
| C5 | C3 | C2 | 120.3° | 120.4° |
| C5 | C3 | C4 | 121.9° | 120.4° |
| C3 | C2 | C1 | 120.9° | 118.5° |
| C2 | C3 | C4 | 117.8° | 119.3° |
| C3 | C2 | H2 | 119.5° | 120.8° |
| C2 | C1 | C | 116.3° | 119.1° |
| C2 | C1 | H1 | 121.8° | 120.5° |
| C1 | C2 | H2 | 119.6° | 120.7° |
| C3 | C4 | N | 123.4° | 120.8° |
| C3 | C4 | H4 | 118.3° | 119.5° |
| C1 | C | N | 124.5° | 120.6° |
| C1 | C | O | 118.5° | 119.7° |
| C | C1 | H1 | 121.8° | 120.4° |
| C4 | N | C | 117.1° | 121.7° |
| N | C4 | H4 | 118.3° | 119.6° |
| N | C | O | 117.0° | 119.7° |
| C | O | H3 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C5 | F1 | F2 | 111.1° | 120.0° |
| F | C5 | F1 | C3 | 123.6° | 120.0° |
| F | C5 | F2 | C3 | 123.7° | 120.0° |
| F | C5 | C3 | C2 | 50.6° | 150.0° |
| F | C5 | C3 | C4 | 129.1° | 29.7° |
| F1 | C5 | F2 | C3 | 124.2° | 120.0° |
| F1 | C5 | C3 | C2 | 69.3° | 30.0° |
| F1 | C5 | C3 | C4 | 111.0° | 149.8° |
| F2 | C5 | C3 | C2 | 170.1° | 90.0° |
| F2 | C5 | C3 | C4 | 9.6° | 90.2° |
| C5 | C3 | C2 | C4 | 179.7° | 179.7° |
| C5 | C3 | C2 | C1 | 179.2° | 180.0° |
| C5 | C3 | C4 | N | 179.1° | 179.7° |
| C5 | C3 | C2 | H2 | 0.8° | 0.3° |
| C5 | C3 | C4 | H4 | 0.9° | 0.2° |
| C3 | C2 | C1 | H2 | 180.0° | 179.7° |
| C3 | C2 | C1 | C | 0.2° | 0.0° |
| C2 | C3 | C4 | N | 0.6° | 0.6° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C2 | C3 | C4 | H4 | 179.4° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.3° |
| C2 | C1 | C | H1 | 180.0° | 180.0° |
| C2 | C1 | C | N | 0.2° | 0.0° |
| C2 | C1 | C | O | 179.6° | 179.7° |
| C3 | C4 | N | H4 | 180.0° | 179.5° |
| C3 | C4 | N | C | 0.3° | 0.6° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| C1 | C | N | C4 | 0.2° | 0.3° |
| C1 | C | N | O | 179.9° | 179.7° |
| C | C1 | C2 | H2 | 179.8° | 179.7° |
| C1 | C | O | H3 | 179.8° | 89.7° |
| C4 | N | C | O | 179.7° | 180.0° |
| N | C | C1 | H1 | 179.8° | 180.0° |
| C | N | C4 | H4 | 179.8° | 179.9° |
| N | C | O | H3 | 0.0° | 90.0° |
| O | C | C1 | H1 | 0.4° | 0.3° |
| H1 | C1 | C2 | H2 | 0.2° | 0.3° |
