LVU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C5 | trip | 1.14Å | 1.14Å | |
| C5 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| N1 | C3 | doub | 1.30Å | 1.30Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.37Å | Aromatic |
| C3 | C6 | sing | 1.46Å | 1.46Å | Aromatic |
| N | C2 | sing | 1.37Å | 1.36Å | Aromatic |
| C6 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | BR1 | sing | 1.89Å | 1.90Å | |
| C | BR | sing | 1.89Å | 1.90Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C5 | C4 | 174.8° | 180.0° |
| C5 | C4 | C3 | 107.5° | 109.5° |
| C5 | C4 | H4 | 110.0° | 109.5° |
| C5 | C4 | H5 | 110.0° | 109.4° |
| C4 | C3 | N1 | 125.8° | 126.1° |
| C4 | C3 | C6 | 124.3° | 126.1° |
| C3 | C4 | H4 | 109.9° | 109.5° |
| C3 | C4 | H5 | 110.0° | 109.4° |
| C3 | N1 | N | 107.8° | 110.1° |
| N1 | C3 | C6 | 109.7° | 107.8° |
| N1 | N | C2 | 111.8° | 109.1° |
| N1 | N | H3 | 124.1° | 125.4° |
| C3 | C6 | C2 | 104.4° | 106.3° |
| C3 | C6 | C7 | 136.5° | 133.9° |
| N | C2 | C6 | 106.3° | 106.8° |
| N | C2 | C1 | 131.7° | 133.8° |
| C2 | N | H3 | 124.1° | 125.5° |
| C2 | C6 | C7 | 119.1° | 119.8° |
| C6 | C2 | C1 | 122.0° | 119.5° |
| C6 | C7 | C8 | 119.4° | 119.8° |
| C6 | C7 | H1 | 120.3° | 120.1° |
| C2 | C1 | C | 118.0° | 119.8° |
| C2 | C1 | H2 | 121.0° | 120.1° |
| C7 | C8 | C | 120.7° | 120.6° |
| C7 | C8 | BR1 | 118.1° | 119.7° |
| C8 | C7 | H1 | 120.3° | 120.2° |
| C1 | C | C8 | 120.8° | 120.6° |
| C1 | C | BR | 118.0° | 119.7° |
| C | C1 | H2 | 121.0° | 120.1° |
| C | C8 | BR1 | 121.2° | 119.7° |
| C8 | C | BR | 121.2° | 119.7° |
| H4 | C4 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C5 | C4 | C3 | 37.0° | 169.1° |
| N2 | C5 | C4 | H4 | 82.7° | 49.1° |
| N2 | C5 | C4 | H5 | 156.7° | 70.9° |
| C5 | C4 | C3 | H4 | 119.7° | 120.0° |
| C5 | C4 | C3 | H5 | 119.7° | 119.9° |
| C5 | C4 | C3 | N1 | 99.9° | 90.0° |
| C5 | C4 | C3 | C6 | 75.8° | 89.9° |
| C5 | C4 | H4 | H5 | 120.9° | 120.0° |
| C4 | C3 | N1 | C6 | 176.2° | 179.9° |
| C4 | C3 | N1 | N | 176.4° | 179.7° |
| C4 | C3 | C6 | C2 | 176.2° | 180.0° |
| C4 | C3 | C6 | C7 | 2.0° | 0.4° |
| C3 | C4 | H4 | H5 | 120.9° | 120.0° |
| C3 | N1 | N | C2 | 0.4° | 0.5° |
| N1 | C3 | C6 | C2 | 0.1° | 0.1° |
| N1 | C3 | C6 | C7 | 178.3° | 179.7° |
| N1 | C3 | C4 | H4 | 140.4° | 30.0° |
| N1 | C3 | C4 | H5 | 19.8° | 150.1° |
| C3 | N1 | N | H3 | 179.6° | 179.9° |
| N | N1 | C3 | C6 | 0.2° | 0.2° |
| N1 | N | C2 | H3 | 180.0° | 179.6° |
| N1 | N | C2 | C6 | 0.5° | 0.5° |
| N1 | N | C2 | C1 | 176.7° | 179.9° |
| C3 | C6 | C2 | N | 0.4° | 0.3° |
| C3 | C6 | C2 | C7 | 178.5° | 179.7° |
| C3 | C6 | C2 | C1 | 177.2° | 180.0° |
| C3 | C6 | C7 | C8 | 176.8° | 179.6° |
| C3 | C6 | C7 | H1 | 3.3° | 0.4° |
| C6 | C3 | C4 | H4 | 43.9° | 150.0° |
| C6 | C3 | C4 | H5 | 164.5° | 30.0° |
| N | C2 | C6 | C1 | 177.5° | 179.7° |
| N | C2 | C6 | C7 | 178.9° | 180.0° |
| N | C2 | C1 | C | 176.4° | 179.8° |
| N | C2 | C1 | H2 | 3.6° | 0.4° |
| C2 | C6 | C7 | C8 | 1.2° | 0.0° |
| C6 | C2 | C1 | C | 0.5° | 0.6° |
| C2 | C6 | C7 | H1 | 178.8° | 179.9° |
| C6 | C2 | C1 | H2 | 179.5° | 180.0° |
| C6 | C2 | N | H3 | 179.5° | 179.9° |
| C7 | C6 | C2 | C1 | 1.4° | 0.3° |
| C6 | C7 | C8 | H1 | 180.0° | 180.0° |
| C6 | C7 | C8 | C | 0.7° | 0.0° |
| C6 | C7 | C8 | BR1 | 179.9° | 179.7° |
| C2 | C1 | C | H2 | 180.0° | 179.4° |
| C2 | C1 | C | C8 | 2.4° | 0.6° |
| C2 | C1 | C | BR | 175.1° | 179.4° |
| C1 | C2 | N | H3 | 3.3° | 0.3° |
| C7 | C8 | C | C1 | 2.6° | 0.3° |
| C7 | C8 | C | BR1 | 179.3° | 179.7° |
| C7 | C8 | C | BR | 174.8° | 179.7° |
| C1 | C | C8 | BR | 177.4° | 180.0° |
| C1 | C | C8 | BR1 | 178.0° | 180.0° |
| C | C8 | C7 | H1 | 179.3° | 180.0° |
| C8 | C | C1 | H2 | 177.6° | 180.0° |
| BR1 | C8 | C | BR | 4.5° | 0.0° |
| BR1 | C8 | C7 | H1 | 0.1° | 0.2° |
| BR | C | C1 | H2 | 4.9° | 0.0° |
