UU1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | O | sing | 1.43Å | 1.38Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| N1 | C4 | doub | 1.31Å | 1.36Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.36Å | Aromatic |
| C4 | C | sing | 1.40Å | 1.42Å | Aromatic |
| N | C2 | sing | 1.46Å | 1.45Å | |
| N | C1 | sing | 1.35Å | 1.39Å | Aromatic |
| C | C1 | doub | 1.35Å | 1.38Å | Aromatic |
| C | BR | sing | 1.89Å | 1.86Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| O | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C3 | C2 | 103.8° | 109.5° |
| C3 | O | H2 | 109.5° | 114.0° |
| O | C3 | H6 | 110.9° | 109.5° |
| O | C3 | H7 | 110.8° | 109.5° |
| C3 | C2 | N | 106.7° | 109.5° |
| C3 | C2 | H4 | 110.2° | 109.5° |
| C3 | C2 | H5 | 110.1° | 109.4° |
| C2 | C3 | H6 | 110.9° | 109.4° |
| C2 | C3 | H7 | 110.9° | 109.5° |
| C4 | N1 | N | 105.4° | 108.2° |
| N1 | C4 | C | 108.6° | 108.2° |
| N1 | C4 | H1 | 125.7° | 125.9° |
| N1 | N | C2 | 120.6° | 126.0° |
| N1 | N | C1 | 113.2° | 107.9° |
| C4 | C | C1 | 108.3° | 107.9° |
| C4 | C | BR | 126.0° | 126.1° |
| C | C4 | H1 | 125.7° | 125.9° |
| C2 | N | C1 | 126.0° | 126.0° |
| N | C2 | H4 | 110.1° | 109.5° |
| N | C2 | H5 | 110.1° | 109.5° |
| N | C1 | C | 104.4° | 107.7° |
| N | C1 | H3 | 127.8° | 126.2° |
| C1 | C | BR | 125.7° | 126.0° |
| C | C1 | H3 | 127.8° | 126.1° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C3 | C2 | H6 | 119.1° | 120.0° |
| O | C3 | C2 | H7 | 119.1° | 120.0° |
| O | C3 | C2 | N | 80.1° | 180.0° |
| O | C3 | C2 | H4 | 160.3° | 59.9° |
| O | C3 | C2 | H5 | 39.5° | 60.0° |
| O | C3 | H6 | H7 | 122.6° | 120.0° |
| C3 | C2 | N | N1 | 63.3° | 55.1° |
| C3 | C2 | N | H4 | 119.6° | 120.0° |
| C3 | C2 | N | H5 | 119.6° | 120.0° |
| C3 | C2 | N | C1 | 111.1° | 125.0° |
| C2 | C3 | O | H2 | 180.0° | 180.0° |
| C3 | C2 | H4 | H5 | 121.3° | 119.9° |
| C2 | C3 | H6 | H7 | 122.6° | 120.0° |
| N1 | C4 | C | H1 | 180.0° | 180.0° |
| C4 | N1 | N | C2 | 173.7° | 180.0° |
| C4 | N1 | N | C1 | 1.4° | 0.0° |
| N1 | C4 | C | C1 | 0.2° | 0.0° |
| N1 | C4 | C | BR | 178.1° | 180.0° |
| N | N1 | C4 | C | 0.7° | 0.0° |
| N1 | N | C2 | C1 | 174.4° | 179.9° |
| N1 | N | C1 | C | 1.5° | 0.0° |
| N | N1 | C4 | H1 | 179.3° | 180.0° |
| N1 | N | C1 | H3 | 178.5° | 179.9° |
| N1 | N | C2 | H4 | 56.3° | 65.0° |
| N1 | N | C2 | H5 | 177.1° | 175.0° |
| C4 | C | C1 | N | 1.0° | 0.0° |
| C4 | C | C1 | BR | 178.3° | 180.0° |
| C4 | C | C1 | H3 | 179.0° | 179.9° |
| C2 | N | C1 | C | 173.3° | 180.0° |
| C2 | N | C1 | H3 | 6.7° | 0.0° |
| N | C2 | H4 | H5 | 121.2° | 120.0° |
| N | C2 | C3 | H6 | 39.0° | 60.0° |
| N | C2 | C3 | H7 | 160.8° | 60.0° |
| N | C1 | C | H3 | 180.0° | 180.0° |
| N | C1 | C | BR | 177.3° | 180.0° |
| C1 | N | C2 | H4 | 129.3° | 114.9° |
| C1 | N | C2 | H5 | 8.4° | 5.1° |
| C1 | C | C4 | H1 | 179.8° | 180.0° |
| BR | C | C4 | H1 | 1.9° | 0.0° |
| BR | C | C1 | H3 | 2.7° | 0.0° |
| H2 | O | C3 | H6 | 60.9° | 60.1° |
| H2 | O | C3 | H7 | 60.9° | 59.9° |
| H4 | C2 | C3 | H6 | 80.5° | 60.1° |
| H4 | C2 | C3 | H7 | 41.2° | 180.0° |
| H5 | C2 | C3 | H6 | 158.6° | 180.0° |
| H5 | C2 | C3 | H7 | 79.6° | 60.0° |
