93K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C5 | sing | 1.40Å | 1.36Å | |
| N1 | C4 | sing | 1.39Å | 1.36Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.50Å | |
| O | C | doub | 1.22Å | 1.22Å | |
| C | N | sing | 1.35Å | 1.33Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C5 | C4 | 120.0° | 120.0° |
| N2 | C5 | C6 | 120.0° | 120.0° |
| C5 | N2 | H6 | 109.5° | 120.0° |
| C5 | N2 | H7 | 109.5° | 120.0° |
| N1 | C4 | C5 | 120.0° | 119.9° |
| N1 | C4 | C3 | 120.0° | 120.0° |
| C4 | N1 | H8 | 109.5° | 120.0° |
| C4 | N1 | H9 | 109.5° | 120.0° |
| C4 | C5 | C6 | 120.0° | 119.9° |
| C5 | C4 | C3 | 120.0° | 120.1° |
| C5 | C6 | C1 | 120.0° | 119.9° |
| C5 | C6 | H3 | 120.0° | 120.1° |
| C4 | C3 | C2 | 120.0° | 120.2° |
| C4 | C3 | H2 | 120.0° | 120.0° |
| C6 | C1 | C2 | 120.0° | 119.9° |
| C6 | C1 | C | 120.0° | 120.1° |
| C1 | C6 | H3 | 120.0° | 120.1° |
| C3 | C2 | C1 | 120.0° | 120.1° |
| C3 | C2 | H1 | 120.0° | 120.0° |
| C2 | C3 | H2 | 120.0° | 119.9° |
| C2 | C1 | C | 120.0° | 120.1° |
| C1 | C2 | H1 | 120.0° | 120.0° |
| C1 | C | O | 119.3° | 120.0° |
| C1 | C | N | 118.8° | 120.0° |
| O | C | N | 121.8° | 120.0° |
| C | N | H4 | 120.0° | 120.0° |
| C | N | H5 | 120.0° | 120.0° |
| H4 | N | H5 | 120.0° | 119.9° |
| H6 | N2 | H7 | 109.4° | 120.0° |
| H8 | N1 | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C5 | C4 | N1 | 4.5° | 0.0° |
| N2 | C5 | C4 | C6 | 179.2° | 179.7° |
| N2 | C5 | C4 | C3 | 177.4° | 180.0° |
| N2 | C5 | C6 | C1 | 178.1° | 179.7° |
| N2 | C5 | C6 | H3 | 1.9° | 0.3° |
| C5 | N2 | H6 | H7 | 120.0° | 180.0° |
| N1 | C4 | C5 | C3 | 178.0° | 179.9° |
| N1 | C4 | C5 | C6 | 176.3° | 179.7° |
| N1 | C4 | C3 | C2 | 175.6° | 180.0° |
| N1 | C4 | C3 | H2 | 4.4° | 0.0° |
| C4 | N1 | H8 | H9 | 120.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.0° | 0.7° |
| C5 | C4 | C3 | C2 | 2.4° | 0.0° |
| C5 | C4 | C3 | H2 | 177.6° | 180.0° |
| C4 | C5 | C6 | H3 | 178.9° | 180.0° |
| C4 | C5 | N2 | H6 | 180.0° | 0.0° |
| C4 | C5 | N2 | H7 | 60.0° | 180.0° |
| C5 | C4 | N1 | H8 | 180.0° | 180.0° |
| C5 | C4 | N1 | H9 | 60.0° | 0.1° |
| C6 | C5 | C4 | C3 | 1.7° | 0.4° |
| C5 | C6 | C1 | H3 | 180.0° | 179.3° |
| C5 | C6 | C1 | C2 | 1.0° | 0.6° |
| C5 | C6 | C1 | C | 177.2° | 179.6° |
| C6 | C5 | N2 | H6 | 0.8° | 179.7° |
| C6 | C5 | N2 | H7 | 120.8° | 0.3° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 2.4° | 0.0° |
| C4 | C3 | C2 | H1 | 177.6° | 180.0° |
| C3 | C4 | N1 | H8 | 2.0° | 0.0° |
| C3 | C4 | N1 | H9 | 122.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.7° | 0.3° |
| C6 | C1 | C2 | C | 178.2° | 179.8° |
| C6 | C1 | C | O | 5.6° | 0.2° |
| C6 | C1 | C | N | 174.4° | 179.7° |
| C6 | C1 | C2 | H1 | 178.3° | 179.7° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 176.5° | 180.0° |
| C2 | C1 | C | O | 176.2° | 180.0° |
| C2 | C1 | C | N | 3.8° | 0.0° |
| C1 | C2 | C3 | H2 | 177.6° | 180.0° |
| C2 | C1 | C6 | H3 | 179.0° | 179.9° |
| C1 | C | O | N | 180.0° | 180.0° |
| C | C1 | C2 | H1 | 3.5° | 0.0° |
| C | C1 | C6 | H3 | 2.9° | 0.3° |
| C1 | C | N | H4 | 180.0° | 0.0° |
| C1 | C | N | H5 | 0.0° | 180.0° |
| O | C | N | H4 | 0.0° | 180.0° |
| O | C | N | H5 | 180.0° | 0.0° |
| C | N | H4 | H5 | 180.0° | 180.0° |
| H1 | C2 | C3 | H2 | 2.4° | 0.0° |
