71L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | N5 | doub | 1.32Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| N5 | C4 | sing | 1.32Å | 1.36Å | Aromatic |
| C7 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | N9 | sing | 1.39Å | 1.48Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| N9 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C6 | N5 | 119.8° | 119.6° |
| C8 | C6 | C7 | 120.7° | 119.6° |
| C6 | C8 | H2 | 109.5° | 109.5° |
| C6 | C8 | H3 | 109.5° | 109.4° |
| C6 | C8 | H4 | 109.5° | 109.5° |
| N5 | C6 | C7 | 119.5° | 120.8° |
| C6 | N5 | C4 | 121.6° | 121.6° |
| C6 | C7 | C2 | 119.8° | 119.4° |
| C6 | C7 | H1 | 120.1° | 120.3° |
| N5 | C4 | N9 | 119.8° | 119.7° |
| N5 | C4 | C3 | 120.8° | 120.6° |
| C7 | C2 | C3 | 119.7° | 118.5° |
| C7 | C2 | C1 | 120.8° | 120.8° |
| C2 | C7 | H1 | 120.1° | 120.3° |
| N9 | C4 | C3 | 119.4° | 119.7° |
| C4 | N9 | H9 | 109.5° | 120.0° |
| C4 | N9 | H10 | 109.5° | 120.0° |
| C4 | C3 | C2 | 118.8° | 119.1° |
| C4 | C3 | H5 | 120.6° | 120.5° |
| C3 | C2 | C1 | 119.6° | 120.7° |
| C2 | C3 | H5 | 120.6° | 120.4° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.4° |
| H2 | C8 | H3 | 109.4° | 109.5° |
| H2 | C8 | H4 | 109.4° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H9 | N9 | H10 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C6 | N5 | C7 | 179.8° | 179.9° |
| C8 | C6 | N5 | C4 | 179.6° | 180.0° |
| C8 | C6 | C7 | C2 | 179.7° | 179.7° |
| C8 | C6 | C7 | H1 | 0.3° | 0.0° |
| C6 | C8 | H2 | H3 | 120.0° | 120.0° |
| C6 | C8 | H2 | H4 | 120.0° | 120.0° |
| C6 | C8 | H3 | H4 | 120.0° | 120.0° |
| N5 | C6 | C7 | C2 | 0.0° | 0.2° |
| C6 | N5 | C4 | N9 | 179.9° | 180.0° |
| C6 | N5 | C4 | C3 | 0.2° | 0.4° |
| N5 | C6 | C7 | H1 | 180.0° | 180.0° |
| N5 | C6 | C8 | H2 | 0.0° | 90.1° |
| N5 | C6 | C8 | H3 | 120.0° | 150.0° |
| N5 | C6 | C8 | H4 | 120.0° | 30.0° |
| C7 | C6 | N5 | C4 | 0.2° | 0.1° |
| C6 | C7 | C2 | H1 | 180.0° | 179.8° |
| C6 | C7 | C2 | C3 | 0.1° | 0.2° |
| C6 | C7 | C2 | C1 | 179.9° | 179.7° |
| C7 | C6 | C8 | H2 | 179.8° | 90.0° |
| C7 | C6 | C8 | H3 | 60.3° | 30.0° |
| C7 | C6 | C8 | H4 | 59.8° | 150.0° |
| N5 | C4 | N9 | C3 | 179.7° | 179.6° |
| N5 | C4 | C3 | C2 | 0.1° | 0.4° |
| N5 | C4 | C3 | H5 | 179.9° | 179.7° |
| N5 | C4 | N9 | H9 | 0.0° | 179.6° |
| N5 | C4 | N9 | H10 | 120.0° | 0.3° |
| C7 | C2 | C3 | C4 | 0.0° | 0.1° |
| C7 | C2 | C3 | C1 | 179.8° | 179.9° |
| C7 | C2 | C3 | H5 | 180.0° | 180.0° |
| C7 | C2 | C1 | H6 | 90.1° | 90.0° |
| C7 | C2 | C1 | H7 | 149.9° | 150.0° |
| C7 | C2 | C1 | H8 | 29.9° | 30.0° |
| N9 | C4 | C3 | C2 | 179.8° | 180.0° |
| N9 | C4 | C3 | H5 | 0.2° | 0.1° |
| C4 | N9 | H9 | H10 | 120.0° | 180.0° |
| C4 | C3 | C2 | H5 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 179.9° | 180.0° |
| C3 | C4 | N9 | H9 | 179.7° | 0.0° |
| C3 | C4 | N9 | H10 | 60.3° | 179.9° |
| C3 | C2 | C7 | H1 | 179.9° | 180.0° |
| C3 | C2 | C1 | H6 | 90.1° | 90.1° |
| C3 | C2 | C1 | H7 | 29.9° | 29.9° |
| C3 | C2 | C1 | H8 | 149.9° | 149.9° |
| C1 | C2 | C7 | H1 | 0.1° | 0.0° |
| C1 | C2 | C3 | H5 | 0.1° | 0.1° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 119.9° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| H2 | C8 | H3 | H4 | 120.0° | 120.0° |
| H6 | C1 | H7 | H8 | 120.0° | 120.1° |
