71K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | sing | 1.40Å | 1.36Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | doub | 1.39Å | 1.51Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C | sing | 1.39Å | 1.51Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C | N | sing | 1.40Å | 1.37Å | |
| C | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| N | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C4 | C5 | 122.6° | 120.1° |
| N1 | C4 | C3 | 117.9° | 120.1° |
| C4 | N1 | H7 | 109.5° | 120.0° |
| C4 | N1 | H8 | 109.5° | 120.0° |
| C6 | C5 | C4 | 122.9° | 120.1° |
| C6 | C5 | C | 120.6° | 120.1° |
| C5 | C6 | H4 | 109.5° | 109.5° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C4 | C3 | 119.5° | 119.9° |
| C4 | C5 | C | 116.5° | 119.9° |
| C4 | C3 | C2 | 121.8° | 120.1° |
| C4 | C3 | H1 | 119.1° | 119.9° |
| C5 | C | N | 122.6° | 120.1° |
| C5 | C | C1 | 118.8° | 119.9° |
| C3 | C2 | C1 | 121.0° | 120.1° |
| C2 | C3 | H1 | 119.1° | 120.0° |
| C3 | C2 | H2 | 119.5° | 119.9° |
| N | C | C1 | 118.6° | 120.1° |
| C | N | H9 | 109.5° | 120.0° |
| C | N | H10 | 109.5° | 120.0° |
| C | C1 | C2 | 122.4° | 120.1° |
| C | C1 | H3 | 118.8° | 119.9° |
| C1 | C2 | H2 | 119.5° | 119.9° |
| C2 | C1 | H3 | 118.8° | 120.0° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H6 | 109.4° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.4° |
| H7 | N1 | H8 | 109.5° | 120.0° |
| H9 | N | H10 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C4 | C5 | C6 | 0.0° | 0.7° |
| N1 | C4 | C5 | C3 | 179.9° | 179.4° |
| N1 | C4 | C5 | C | 179.9° | 180.0° |
| N1 | C4 | C3 | C2 | 179.7° | 179.4° |
| N1 | C4 | C3 | H1 | 0.3° | 0.3° |
| C4 | N1 | H7 | H8 | 120.0° | 179.9° |
| C6 | C5 | C4 | C | 179.9° | 179.3° |
| C6 | C5 | C4 | C3 | 179.9° | 180.0° |
| C6 | C5 | C | N | 0.0° | 0.6° |
| C6 | C5 | C | C1 | 180.0° | 179.8° |
| C5 | C6 | H4 | H5 | 120.0° | 120.0° |
| C5 | C6 | H4 | H6 | 120.0° | 120.0° |
| C5 | C6 | H5 | H6 | 120.0° | 120.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C | N | 179.9° | 179.9° |
| C4 | C5 | C | C1 | 0.1° | 0.9° |
| C5 | C4 | C3 | H1 | 179.8° | 179.7° |
| C4 | C5 | C6 | H4 | 89.9° | 89.9° |
| C4 | C5 | C6 | H5 | 150.1° | 150.0° |
| C4 | C5 | C6 | H6 | 30.1° | 30.1° |
| C5 | C4 | N1 | H7 | 180.0° | 0.0° |
| C5 | C4 | N1 | H8 | 60.0° | 179.9° |
| C3 | C4 | C5 | C | 0.1° | 0.6° |
| C4 | C3 | C2 | H1 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 0.4° | 0.3° |
| C4 | C3 | C2 | H2 | 179.6° | 179.7° |
| C3 | C4 | N1 | H7 | 0.1° | 179.3° |
| C3 | C4 | N1 | H8 | 120.0° | 0.5° |
| C5 | C | N | C1 | 180.0° | 179.2° |
| C5 | C | C1 | C2 | 0.2° | 0.5° |
| C5 | C | C1 | H3 | 179.8° | 179.5° |
| C | C5 | C6 | H4 | 90.0° | 89.4° |
| C | C5 | C6 | H5 | 30.0° | 30.6° |
| C | C5 | C6 | H6 | 150.1° | 150.6° |
| C5 | C | N | H9 | 180.0° | 0.1° |
| C5 | C | N | H10 | 60.0° | 180.0° |
| C3 | C2 | C1 | C | 0.4° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H3 | 179.6° | 180.0° |
| N | C | C1 | C2 | 179.8° | 179.8° |
| N | C | C1 | H3 | 0.2° | 0.2° |
| C | N | H9 | H10 | 120.0° | 179.9° |
| C | C1 | C2 | H3 | 180.0° | 180.0° |
| C | C1 | C2 | H2 | 179.6° | 180.0° |
| C1 | C | N | H9 | 0.0° | 179.2° |
| C1 | C | N | H10 | 120.0° | 0.7° |
| C1 | C2 | C3 | H1 | 179.6° | 180.0° |
| H1 | C3 | C2 | H2 | 0.4° | 0.0° |
| H2 | C2 | C1 | H3 | 0.4° | 0.0° |
| H4 | C6 | H5 | H6 | 120.0° | 119.9° |
