2UR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C8 | doub | 1.22Å | 1.23Å | |
| F | C5 | sing | 1.35Å | 1.36Å | |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.50Å | |
| C8 | N | sing | 1.35Å | 1.33Å | |
| C7 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | O1 | sing | 1.36Å | 1.38Å | |
| C3 | C2 | sing | 1.52Å | 1.50Å | |
| O1 | C1 | sing | 1.44Å | 1.44Å | |
| C2 | C1 | sing | 1.55Å | 1.57Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C8 | C7 | 119.8° | 120.0° |
| O | C8 | N | 122.0° | 120.0° |
| F | C5 | C6 | 118.4° | 120.0° |
| F | C5 | C4 | 117.8° | 120.0° |
| C5 | C6 | C7 | 118.1° | 120.1° |
| C6 | C5 | C4 | 123.8° | 119.9° |
| C5 | C6 | H3 | 121.0° | 119.9° |
| C6 | C7 | C8 | 120.9° | 120.0° |
| C6 | C7 | C9 | 118.3° | 119.9° |
| C7 | C6 | H3 | 120.9° | 120.0° |
| C5 | C4 | C3 | 119.0° | 120.3° |
| C5 | C4 | H4 | 120.5° | 119.8° |
| C7 | C8 | N | 118.2° | 120.0° |
| C8 | C7 | C9 | 120.8° | 120.1° |
| C8 | N | H1 | 120.0° | 120.0° |
| C8 | N | H2 | 120.0° | 120.0° |
| C7 | C9 | C3 | 122.8° | 118.8° |
| C7 | C9 | O1 | 125.2° | 129.9° |
| C4 | C3 | C9 | 118.1° | 120.9° |
| C4 | C3 | C2 | 130.9° | 132.1° |
| C3 | C4 | H4 | 120.5° | 119.9° |
| C3 | C9 | O1 | 112.0° | 111.3° |
| C9 | C3 | C2 | 111.0° | 107.0° |
| C9 | O1 | C1 | 108.3° | 109.0° |
| C3 | C2 | C1 | 99.9° | 101.9° |
| C3 | C2 | H5 | 111.8° | 111.0° |
| C3 | C2 | H6 | 111.8° | 110.9° |
| O1 | C1 | C2 | 108.7° | 102.6° |
| O1 | C1 | C | 106.9° | 110.4° |
| O1 | C1 | H7 | 110.1° | 111.2° |
| C2 | C1 | C | 113.4° | 110.7° |
| C1 | C2 | H5 | 111.8° | 111.0° |
| C1 | C2 | H6 | 111.8° | 110.9° |
| C2 | C1 | H7 | 108.4° | 110.8° |
| C | C1 | H7 | 109.2° | 110.8° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.4° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| H1 | N | H2 | 120.0° | 120.0° |
| H5 | C2 | H6 | 109.4° | 110.9° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C8 | C7 | C6 | 13.2° | 179.8° |
| O | C8 | C7 | N | 179.6° | 179.7° |
| O | C8 | C7 | C9 | 167.2° | 0.0° |
| O | C8 | N | H1 | 0.0° | 0.1° |
| O | C8 | N | H2 | 180.0° | 179.9° |
| F | C5 | C6 | C4 | 179.2° | 179.9° |
| F | C5 | C6 | C7 | 179.0° | 179.7° |
| F | C5 | C4 | C3 | 178.9° | 180.0° |
| F | C5 | C6 | H3 | 0.9° | 0.3° |
| F | C5 | C4 | H4 | 1.1° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.5° | 180.0° |
| C5 | C6 | C7 | C9 | 0.1° | 0.2° |
| C6 | C5 | C4 | C3 | 0.3° | 0.1° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.2° |
| C6 | C7 | C8 | C9 | 179.6° | 179.8° |
| C6 | C7 | C8 | N | 166.4° | 0.1° |
| C6 | C7 | C9 | C3 | 0.1° | 0.9° |
| C6 | C7 | C9 | O1 | 179.5° | 178.8° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C9 | 0.3° | 0.7° |
| C5 | C4 | C3 | C2 | 179.0° | 179.1° |
| C4 | C5 | C6 | H3 | 179.9° | 179.8° |
| C8 | C7 | C9 | C3 | 179.5° | 179.3° |
| C8 | C7 | C9 | O1 | 0.9° | 1.0° |
| C7 | C8 | N | H1 | 179.6° | 179.8° |
| C7 | C8 | N | H2 | 0.4° | 0.4° |
| C8 | C7 | C6 | H3 | 0.5° | 0.0° |
| N | C8 | C7 | C9 | 13.2° | 179.7° |
| C8 | N | H1 | H2 | 180.0° | 179.9° |
| C7 | C9 | C3 | C4 | 0.2° | 1.1° |
| C7 | C9 | C3 | O1 | 179.6° | 179.8° |
| C7 | C9 | C3 | C2 | 179.2° | 178.7° |
| C7 | C9 | O1 | C1 | 179.7° | 160.5° |
| C9 | C7 | C6 | H3 | 179.9° | 179.8° |
| C4 | C3 | C9 | C2 | 179.4° | 179.8° |
| C4 | C3 | C9 | O1 | 179.4° | 178.6° |
| C4 | C3 | C2 | C1 | 179.6° | 164.4° |
| C4 | C3 | C2 | H5 | 61.2° | 46.3° |
| C4 | C3 | C2 | H6 | 62.0° | 77.5° |
| C3 | C9 | O1 | C1 | 0.7° | 19.7° |
| C9 | C3 | C2 | C1 | 1.0° | 15.4° |
| C9 | C3 | C4 | H4 | 179.7° | 179.3° |
| C9 | C3 | C2 | H5 | 119.5° | 133.6° |
| C9 | C3 | C2 | H6 | 117.4° | 102.7° |
| O1 | C9 | C3 | C2 | 1.1° | 1.5° |
| C9 | O1 | C1 | C2 | 0.0° | 28.4° |
| C9 | O1 | C1 | C | 122.9° | 146.5° |
| C9 | O1 | C1 | H7 | 118.6° | 90.1° |
| C3 | C2 | C1 | O1 | 0.6° | 25.7° |
| C3 | C2 | C1 | H5 | 118.4° | 118.2° |
| C3 | C2 | C1 | H6 | 118.4° | 118.1° |
| C3 | C2 | C1 | C | 119.5° | 143.5° |
| C2 | C3 | C4 | H4 | 1.0° | 0.9° |
| C3 | C2 | H5 | H6 | 124.5° | 123.7° |
| C3 | C2 | C1 | H7 | 119.1° | 93.2° |
| O1 | C1 | C2 | C | 118.8° | 117.9° |
| O1 | C1 | C2 | H7 | 119.7° | 118.8° |
| O1 | C1 | C | H7 | 119.1° | 123.7° |
| O1 | C1 | C2 | H5 | 119.1° | 143.8° |
| O1 | C1 | C2 | H6 | 117.8° | 92.5° |
| O1 | C1 | C | H8 | 180.0° | 53.0° |
| O1 | C1 | C | H9 | 60.0° | 67.0° |
| O1 | C1 | C | H10 | 60.0° | 173.0° |
| C2 | C1 | C | H7 | 121.0° | 123.3° |
| C1 | C2 | H5 | H6 | 124.5° | 123.8° |
| C2 | C1 | C | H8 | 60.2° | 60.0° |
| C2 | C1 | C | H9 | 59.9° | 180.0° |
| C2 | C1 | C | H10 | 179.8° | 60.0° |
| C | C1 | C2 | H5 | 122.1° | 98.3° |
| C | C1 | C2 | H6 | 1.0° | 25.4° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| H5 | C2 | C1 | H7 | 0.6° | 25.0° |
| H6 | C2 | C1 | H7 | 122.5° | 148.7° |
| H7 | C1 | C | H8 | 60.9° | 176.7° |
| H7 | C1 | C | H9 | 179.1° | 56.7° |
| H7 | C1 | C | H10 | 59.1° | 63.3° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
