UUV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | O | sing | 1.43Å | 1.37Å | |
| O | C3 | sing | 1.43Å | 1.40Å | |
| C5 | N1 | doub | 1.31Å | 1.38Å | Aromatic |
| C5 | C | sing | 1.40Å | 1.44Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.38Å | Aromatic |
| C | BR | sing | 1.89Å | 1.89Å | |
| C | C1 | doub | 1.35Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| N | C1 | sing | 1.35Å | 1.40Å | Aromatic |
| N | C2 | sing | 1.47Å | 1.46Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | O | C3 | 112.9° | 114.0° |
| O | C4 | H1 | 109.5° | 109.4° |
| O | C4 | H2 | 109.5° | 109.5° |
| O | C4 | H3 | 109.5° | 109.5° |
| O | C3 | C2 | 102.1° | 109.5° |
| O | C3 | H8 | 111.3° | 109.5° |
| O | C3 | H9 | 111.3° | 109.5° |
| N1 | C5 | C | 109.2° | 108.2° |
| C5 | N1 | N | 104.6° | 108.2° |
| N1 | C5 | H4 | 125.4° | 126.0° |
| C5 | C | BR | 126.4° | 126.0° |
| C5 | C | C1 | 108.0° | 107.9° |
| C | C5 | H4 | 125.4° | 125.9° |
| N1 | N | C1 | 113.3° | 107.9° |
| N1 | N | C2 | 120.6° | 126.0° |
| BR | C | C1 | 125.5° | 126.1° |
| C | C1 | N | 105.0° | 107.8° |
| C | C1 | H5 | 127.5° | 126.1° |
| C3 | C2 | N | 107.1° | 109.5° |
| C3 | C2 | H6 | 110.1° | 109.5° |
| C3 | C2 | H7 | 110.1° | 109.5° |
| C2 | C3 | H8 | 111.3° | 109.5° |
| C2 | C3 | H9 | 111.3° | 109.5° |
| C1 | N | C2 | 126.1° | 126.1° |
| N | C1 | H5 | 127.5° | 126.2° |
| N | C2 | H6 | 110.1° | 109.4° |
| N | C2 | H7 | 110.1° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.4° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | O | C3 | C2 | 178.4° | 180.0° |
| O | C4 | H1 | H2 | 120.0° | 120.0° |
| O | C4 | H1 | H3 | 120.0° | 120.0° |
| O | C4 | H2 | H3 | 120.0° | 120.0° |
| C4 | O | C3 | H8 | 59.6° | 60.0° |
| C4 | O | C3 | H9 | 62.8° | 60.0° |
| O | C3 | C2 | H8 | 118.8° | 120.0° |
| O | C3 | C2 | H9 | 118.8° | 120.0° |
| O | C3 | C2 | N | 58.8° | 180.0° |
| C3 | O | C4 | H1 | 180.0° | 60.0° |
| C3 | O | C4 | H2 | 60.0° | 180.0° |
| C3 | O | C4 | H3 | 60.0° | 60.0° |
| O | C3 | C2 | H6 | 60.9° | 60.1° |
| O | C3 | C2 | H7 | 178.4° | 60.0° |
| O | C3 | H8 | H9 | 123.5° | 120.0° |
| N1 | C5 | C | H4 | 180.0° | 179.9° |
| N1 | C5 | C | BR | 179.5° | 180.0° |
| N1 | C5 | C | C1 | 0.1° | 0.0° |
| C5 | N1 | N | C1 | 0.4° | 0.0° |
| C5 | N1 | N | C2 | 176.6° | 180.0° |
| C | C5 | N1 | N | 0.2° | 0.0° |
| C5 | C | BR | C1 | 179.5° | 180.0° |
| C5 | C | C1 | N | 0.4° | 0.0° |
| C5 | C | C1 | H5 | 179.6° | 180.0° |
| N1 | N | C1 | C | 0.5° | 0.0° |
| N1 | N | C2 | C3 | 104.4° | 55.0° |
| N1 | N | C1 | C2 | 176.8° | 180.0° |
| N | N1 | C5 | H4 | 179.8° | 180.0° |
| N1 | N | C1 | H5 | 179.5° | 180.0° |
| N1 | N | C2 | H6 | 15.2° | 65.0° |
| N1 | N | C2 | H7 | 136.0° | 175.0° |
| BR | C | C1 | N | 179.2° | 180.0° |
| BR | C | C5 | H4 | 0.5° | 0.0° |
| BR | C | C1 | H5 | 0.8° | 0.0° |
| C | C1 | N | H5 | 180.0° | 180.0° |
| C | C1 | N | C2 | 176.3° | 180.0° |
| C1 | C | C5 | H4 | 179.9° | 180.0° |
| C3 | C2 | N | C1 | 72.2° | 125.0° |
| C3 | C2 | N | H6 | 119.6° | 120.0° |
| C3 | C2 | N | H7 | 119.6° | 120.0° |
| C3 | C2 | H6 | H7 | 121.1° | 120.0° |
| C2 | C3 | H8 | H9 | 123.4° | 120.0° |
| C1 | N | C2 | H6 | 168.2° | 115.0° |
| C1 | N | C2 | H7 | 47.4° | 5.0° |
| C2 | N | C1 | H5 | 3.7° | 0.0° |
| N | C2 | H6 | H7 | 121.1° | 120.0° |
| N | C2 | C3 | H8 | 177.5° | 60.0° |
| N | C2 | C3 | H9 | 60.1° | 59.9° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H6 | C2 | C3 | H8 | 57.9° | 60.0° |
| H6 | C2 | C3 | H9 | 179.7° | 179.9° |
| H7 | C2 | C3 | H8 | 62.8° | 180.0° |
| H7 | C2 | C3 | H9 | 59.6° | 60.1° |
