LW3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C5 | trip | 1.14Å | 1.13Å | |
| 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 | 1.45Å | 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 | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | BR | sing | 1.89Å | 1.90Å | |
| C | CL | sing | 1.74Å | 1.72Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C5 | C4 | 173.8° | 179.9° |
| C5 | C4 | C3 | 108.0° | 109.5° |
| C5 | C4 | H1 | 109.8° | 109.4° |
| C5 | C4 | H2 | 109.9° | 109.5° |
| C4 | C3 | N1 | 124.4° | 126.1° |
| C4 | C3 | C6 | 126.0° | 126.1° |
| C3 | C4 | H1 | 109.9° | 109.5° |
| C3 | C4 | H2 | 109.8° | 109.5° |
| C3 | N1 | N | 108.0° | 110.1° |
| N1 | C3 | C6 | 109.5° | 107.8° |
| N1 | N | C2 | 111.6° | 109.1° |
| N1 | N | H4 | 124.2° | 125.4° |
| C3 | C6 | C2 | 104.8° | 106.3° |
| C3 | C6 | C7 | 136.4° | 133.9° |
| N | C2 | C6 | 106.2° | 106.8° |
| N | C2 | C1 | 132.5° | 133.8° |
| C2 | N | H4 | 124.3° | 125.5° |
| C2 | C6 | C7 | 118.8° | 119.8° |
| C6 | C2 | C1 | 121.3° | 119.5° |
| C6 | C7 | C8 | 119.8° | 119.8° |
| C6 | C7 | H3 | 120.1° | 120.2° |
| C2 | C1 | C | 118.6° | 119.7° |
| C2 | C1 | H5 | 120.7° | 120.2° |
| C7 | C8 | C | 120.4° | 120.6° |
| C7 | C8 | BR | 117.9° | 119.7° |
| C8 | C7 | H3 | 120.1° | 120.1° |
| C1 | C | C8 | 121.1° | 120.7° |
| C1 | C | CL | 117.6° | 119.7° |
| C | C1 | H5 | 120.7° | 120.1° |
| C | C8 | BR | 121.6° | 119.7° |
| C8 | C | CL | 121.3° | 119.7° |
| H1 | C4 | H2 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C5 | C4 | C3 | 31.2° | 52.1° |
| N2 | C5 | C4 | H1 | 88.6° | 172.2° |
| N2 | C5 | C4 | H2 | 151.0° | 67.9° |
| C5 | C4 | C3 | H1 | 119.8° | 120.0° |
| C5 | C4 | C3 | H2 | 119.8° | 120.0° |
| C5 | C4 | C3 | N1 | 102.8° | 89.9° |
| C5 | C4 | C3 | C6 | 73.7° | 90.0° |
| C5 | C4 | H1 | H2 | 120.7° | 120.0° |
| C4 | C3 | N1 | C6 | 177.1° | 180.0° |
| C4 | C3 | N1 | N | 176.5° | 179.8° |
| C4 | C3 | C6 | C2 | 176.3° | 180.0° |
| C4 | C3 | C6 | C7 | 3.7° | 0.3° |
| C3 | C4 | H1 | H2 | 120.7° | 120.0° |
| C3 | N1 | N | C2 | 0.3° | 0.3° |
| N1 | C3 | C6 | C2 | 0.7° | 0.0° |
| N1 | C3 | C6 | C7 | 179.3° | 179.7° |
| N1 | C3 | C4 | H1 | 137.4° | 30.1° |
| N1 | C3 | C4 | H2 | 16.9° | 150.1° |
| C3 | N1 | N | H4 | 179.8° | 180.0° |
| N | N1 | C3 | C6 | 0.6° | 0.2° |
| N1 | N | C2 | H4 | 180.0° | 179.8° |
| N1 | N | C2 | C6 | 0.2° | 0.3° |
| N1 | N | C2 | C1 | 177.4° | 179.6° |
| C3 | C6 | C2 | N | 0.5° | 0.2° |
| C3 | C6 | C2 | C7 | 180.0° | 179.8° |
| C3 | C6 | C2 | C1 | 177.4° | 179.7° |
| C3 | C6 | C7 | C8 | 178.4° | 179.7° |
| C6 | C3 | C4 | H1 | 46.0° | 150.0° |
| C6 | C3 | C4 | H2 | 166.5° | 30.0° |
| C3 | C6 | C7 | H3 | 1.7° | 0.3° |
| N | C2 | C6 | C1 | 177.9° | 179.9° |
| N | C2 | C6 | C7 | 179.5° | 179.9° |
| N | C2 | C1 | C | 178.1° | 179.9° |
| N | C2 | C1 | H5 | 1.9° | 0.1° |
| C2 | C6 | C7 | C8 | 1.6° | 0.0° |
| C6 | C2 | C1 | C | 0.8° | 0.0° |
| C2 | C6 | C7 | H3 | 178.4° | 180.0° |
| C6 | C2 | C1 | H5 | 179.2° | 180.0° |
| C6 | C2 | N | H4 | 179.8° | 180.0° |
| C7 | C6 | C2 | C1 | 2.6° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | C | 1.1° | 0.0° |
| C6 | C7 | C8 | BR | 175.0° | 180.0° |
| C2 | C1 | C | H5 | 180.0° | 180.0° |
| C2 | C1 | C | C8 | 2.0° | 0.0° |
| C2 | C1 | C | CL | 177.8° | 180.0° |
| C1 | C2 | N | H4 | 2.6° | 0.1° |
| C7 | C8 | C | C1 | 3.0° | 0.0° |
| C7 | C8 | C | BR | 176.0° | 179.9° |
| C7 | C8 | C | CL | 176.8° | 180.0° |
| C1 | C | C8 | CL | 179.8° | 180.0° |
| C1 | C | C8 | BR | 173.0° | 179.9° |
| C | C8 | C7 | H3 | 178.9° | 180.0° |
| C8 | C | C1 | H5 | 178.0° | 180.0° |
| BR | C8 | C | CL | 7.2° | 0.0° |
| BR | C8 | C7 | H3 | 5.0° | 0.1° |
| CL | C | C1 | H5 | 2.2° | 0.1° |
