270
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.32Å | |
| N1 | C2 | doub | 1.30Å | 1.34Å | |
| C1 | N3 | sing | 1.47Å | 1.35Å | |
| C1 | N2 | sing | 1.47Å | 1.32Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.47Å | 1.41Å | Aromatic |
| C2 | C7 | sing | 1.49Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.35Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.47Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | N3 | doub | 1.30Å | 1.34Å | |
| N2 | H21 | sing | 1.01Å | 1.02Å | |
| N2 | H22 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 106.1° | 107.5° |
| N1 | C1 | N3 | 112.4° | 106.3° |
| N1 | C1 | N2 | 123.7° | 110.1° |
| N1 | C1 | H1 | 125.1° | 110.1° |
| N1 | C2 | C3 | 129.2° | 132.8° |
| N1 | C2 | C7 | 108.0° | 109.3° |
| N3 | C1 | N2 | 124.0° | 110.1° |
| N3 | C1 | H1 | 122.4° | 110.1° |
| C1 | N3 | C7 | 105.9° | 107.5° |
| N2 | C1 | H1 | 3.9° | 110.0° |
| C1 | N2 | H21 | 123.7° | 106.8° |
| C1 | N2 | H22 | 107.2° | 106.7° |
| C3 | C2 | C7 | 122.8° | 117.8° |
| C2 | C3 | C4 | 116.5° | 119.6° |
| C2 | C3 | H3 | 121.4° | 120.3° |
| C2 | C7 | C6 | 121.3° | 117.8° |
| C2 | C7 | N3 | 107.7° | 109.4° |
| C4 | C3 | H3 | 122.1° | 120.2° |
| C3 | C4 | C5 | 120.8° | 122.6° |
| C3 | C4 | H4 | 119.8° | 118.7° |
| C5 | C4 | H4 | 119.4° | 118.7° |
| C4 | C5 | C6 | 122.3° | 122.6° |
| C4 | C5 | H5 | 118.4° | 118.7° |
| C6 | C5 | H5 | 119.3° | 118.7° |
| C5 | C6 | C7 | 116.2° | 119.6° |
| C5 | C6 | H6 | 122.4° | 120.2° |
| C7 | C6 | H6 | 121.4° | 120.2° |
| C6 | C7 | N3 | 131.0° | 132.9° |
| H21 | N2 | H22 | 107.1° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N3 | N2 | 179.6° | 119.2° |
| N1 | C1 | N3 | H1 | 176.1° | 119.3° |
| N1 | C1 | N2 | H1 | 112.2° | 121.5° |
| C1 | N1 | C2 | C3 | 179.7° | 179.9° |
| C1 | N1 | C2 | C7 | 0.5° | 0.0° |
| N1 | C1 | N3 | C7 | 0.2° | 0.0° |
| N1 | C1 | N2 | H21 | 180.0° | 180.0° |
| N1 | C1 | N2 | H22 | 54.7° | 66.2° |
| C2 | N1 | C1 | N3 | 0.4° | 0.0° |
| C2 | N1 | C1 | N2 | 179.1° | 119.3° |
| C2 | N1 | C1 | H1 | 176.4° | 119.3° |
| N1 | C2 | C3 | C7 | 179.8° | 180.0° |
| N1 | C2 | C3 | C4 | 178.2° | 180.0° |
| N1 | C2 | C3 | H3 | 1.8° | 0.1° |
| N1 | C2 | C7 | C6 | 179.6° | 180.0° |
| N1 | C2 | C7 | N3 | 0.4° | 0.0° |
| N3 | C1 | N2 | H1 | 68.3° | 121.5° |
| C1 | N3 | C7 | C2 | 0.1° | 0.0° |
| C1 | N3 | C7 | C6 | 179.8° | 179.9° |
| N3 | C1 | N2 | H21 | 0.5° | 63.1° |
| N3 | C1 | N2 | H22 | 124.8° | 50.8° |
| N2 | C1 | N3 | C7 | 179.4° | 119.3° |
| C1 | N2 | H21 | H22 | 125.3° | 113.8° |
| H1 | C1 | N3 | C7 | 176.3° | 119.3° |
| H1 | C1 | N2 | H21 | 67.8° | 58.5° |
| H1 | C1 | N2 | H22 | 167.0° | 172.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.3° | 0.1° |
| C2 | C3 | C4 | H4 | 178.7° | 180.0° |
| C3 | C2 | C7 | C6 | 0.3° | 0.0° |
| C3 | C2 | C7 | N3 | 179.8° | 180.0° |
| C7 | C2 | C3 | C4 | 1.6° | 0.0° |
| C7 | C2 | C3 | H3 | 178.4° | 179.9° |
| C2 | C7 | C6 | C5 | 1.4° | 0.0° |
| C2 | C7 | C6 | N3 | 180.0° | 180.0° |
| C2 | C7 | C6 | H6 | 178.6° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| H3 | C3 | C4 | C5 | 178.7° | 180.0° |
| H3 | C3 | C4 | H4 | 1.3° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.7° | 0.0° |
| C4 | C5 | C6 | H6 | 178.2° | 180.0° |
| H4 | C4 | C5 | C6 | 179.6° | 180.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | N3 | 178.5° | 180.0° |
| H5 | C5 | C6 | C7 | 178.3° | 180.0° |
| H5 | C5 | C6 | H6 | 1.8° | 0.1° |
| H6 | C6 | C7 | N3 | 1.5° | 0.0° |
