LG3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.37Å | Aromatic |
| C2 | N7 | sing | 1.38Å | 1.34Å | |
| N3 | C4 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | N8 | sing | 1.39Å | 1.38Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | N1 | doub | 1.33Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | HN71 | sing | 0.97Å | 1.00Å | |
| N7 | HN72 | sing | 0.97Å | 1.00Å | |
| N8 | HN81 | sing | 0.97Å | 1.00Å | |
| N8 | HN82 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C2 | N1 | 124.1° | 121.6° |
| N3 | C2 | N7 | 119.3° | 119.2° |
| C2 | N3 | C4 | 116.7° | 120.6° |
| N1 | C2 | N7 | 116.6° | 119.2° |
| C2 | N1 | C6 | 119.8° | 120.9° |
| C2 | N7 | HN71 | 125.3° | 119.9° |
| C2 | N7 | HN72 | 109.4° | 120.0° |
| N3 | C4 | C5 | 120.7° | 119.0° |
| N3 | C4 | N8 | 121.2° | 120.5° |
| C5 | C4 | N8 | 118.2° | 120.5° |
| C4 | C5 | C6 | 120.6° | 118.5° |
| C4 | C5 | H5 | 119.7° | 120.8° |
| C4 | N8 | HN81 | 109.4° | 120.0° |
| C4 | N8 | HN82 | 109.5° | 120.0° |
| C6 | C5 | H5 | 119.7° | 120.8° |
| C5 | C6 | N1 | 118.0° | 119.3° |
| C5 | C6 | H6 | 121.0° | 120.4° |
| N1 | C6 | H6 | 121.0° | 120.3° |
| HN71 | N7 | HN72 | 125.3° | 120.1° |
| HN81 | N8 | HN82 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C2 | N1 | N7 | 179.0° | 179.7° |
| C2 | N3 | C4 | C5 | 0.4° | 0.5° |
| C2 | N3 | C4 | N8 | 180.0° | 179.7° |
| N3 | C2 | N1 | C6 | 3.4° | 0.3° |
| N3 | C2 | N7 | HN71 | 179.1° | 179.7° |
| N3 | C2 | N7 | HN72 | 0.9° | 0.3° |
| N1 | C2 | N3 | C4 | 1.8° | 0.6° |
| C2 | N1 | C6 | C5 | 3.3° | 0.1° |
| C2 | N1 | C6 | H6 | 176.7° | 180.0° |
| N1 | C2 | N7 | HN71 | 0.0° | 0.0° |
| N1 | C2 | N7 | HN72 | 180.0° | 180.0° |
| N7 | C2 | N3 | C4 | 179.1° | 179.7° |
| N7 | C2 | N1 | C6 | 177.5° | 180.0° |
| C2 | N7 | HN71 | HN72 | 180.0° | 180.0° |
| N3 | C4 | C5 | N8 | 179.6° | 179.7° |
| N3 | C4 | C5 | C6 | 0.5° | 0.3° |
| N3 | C4 | C5 | H5 | 179.5° | 179.8° |
| N3 | C4 | N8 | HN81 | 91.0° | 179.7° |
| N3 | C4 | N8 | HN82 | 29.0° | 0.5° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 2.0° | 0.0° |
| C4 | C5 | C6 | H6 | 178.0° | 180.0° |
| C5 | C4 | N8 | HN81 | 88.6° | 0.0° |
| C5 | C4 | N8 | HN82 | 151.4° | 179.8° |
| N8 | C4 | C5 | C6 | 179.9° | 180.0° |
| N8 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | N8 | HN81 | HN82 | 120.0° | 179.8° |
| C5 | C6 | N1 | H6 | 180.0° | 179.9° |
| H5 | C5 | C6 | N1 | 178.0° | 180.0° |
| H5 | C5 | C6 | H6 | 2.0° | 0.1° |
