LGA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.33Å | 1.33Å | |
| C1 | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | N7 | doub | 1.36Å | 1.36Å | Aromatic |
| N1 | C4 | doub | 1.34Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C3 | doub | 1.37Å | 1.37Å | Aromatic |
| C3 | N7 | sing | 1.33Å | 1.33Å | Aromatic |
| N2 | H2N1 | sing | 1.00Å | 1.00Å | |
| N2 | H2N2 | sing | 1.00Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N1 | 117.3° | 117.3° |
| N2 | C1 | N7 | 117.2° | 117.2° |
| C1 | N2 | H2N1 | 109.5° | 109.5° |
| C1 | N2 | H2N2 | 109.5° | 109.4° |
| N1 | C1 | N7 | 125.5° | 125.5° |
| C1 | N1 | C4 | 116.0° | 116.0° |
| C1 | N7 | C3 | 116.0° | 116.0° |
| N1 | C4 | C5 | 122.1° | 122.1° |
| N1 | C4 | H4 | 118.9° | 118.9° |
| C4 | C5 | C3 | 118.3° | 118.3° |
| C5 | C4 | H4 | 118.9° | 118.9° |
| C4 | C5 | H5 | 120.8° | 120.9° |
| C5 | C3 | N7 | 122.1° | 122.1° |
| C3 | C5 | H5 | 120.9° | 120.8° |
| C5 | C3 | H3 | 119.0° | 119.0° |
| N7 | C3 | H3 | 119.0° | 119.0° |
| H2N1 | N2 | H2N2 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N1 | N7 | 179.8° | 179.8° |
| N2 | C1 | N1 | C4 | 179.7° | 179.7° |
| N2 | C1 | N7 | C3 | 179.0° | 179.0° |
| C1 | N2 | H2N1 | H2N2 | 120.0° | 120.0° |
| C1 | N1 | C4 | C5 | 0.3° | 0.3° |
| N1 | C1 | N7 | C3 | 1.3° | 1.3° |
| N1 | C1 | N2 | H2N1 | 18.4° | 18.4° |
| N1 | C1 | N2 | H2N2 | 138.3° | 138.4° |
| C1 | N1 | C4 | H4 | 179.7° | 179.7° |
| N7 | C1 | N1 | C4 | 0.6° | 0.6° |
| C1 | N7 | C3 | C5 | 1.1° | 1.1° |
| N7 | C1 | N2 | H2N1 | 161.9° | 161.9° |
| N7 | C1 | N2 | H2N2 | 41.9° | 41.9° |
| C1 | N7 | C3 | H3 | 178.9° | 178.9° |
| N1 | C4 | C5 | H4 | 180.0° | 180.0° |
| N1 | C4 | C5 | C3 | 0.4° | 0.4° |
| N1 | C4 | C5 | H5 | 179.6° | 179.5° |
| C4 | C5 | C3 | H5 | 180.0° | 180.0° |
| C4 | C5 | C3 | N7 | 0.3° | 0.3° |
| C4 | C5 | C3 | H3 | 179.7° | 179.7° |
| C5 | C3 | N7 | H3 | 180.0° | 180.0° |
| C3 | C5 | C4 | H4 | 179.6° | 179.6° |
| N7 | C3 | C5 | H5 | 179.7° | 179.7° |
| H4 | C4 | C5 | H5 | 0.4° | 0.4° |
| H5 | C5 | C3 | H3 | 0.3° | 0.3° |
