8D4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | N2 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | C3 | sing | 1.36Å | 1.35Å | Aromatic |
| N2 | N1 | doub | 1.29Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.49Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | C2 | sing | 1.34Å | 1.34Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.49Å | |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | O1 | doub | 1.22Å | 1.25Å | |
| C1 | O2 | sing | 1.35Å | 1.26Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N3 | C3 | 108.6° | 106.7° |
| N3 | N2 | N1 | 106.9° | 109.0° |
| N2 | N3 | H2 | 125.7° | 126.6° |
| N3 | C3 | C4 | 124.6° | 126.9° |
| N3 | C3 | C2 | 107.2° | 106.2° |
| C3 | N3 | H2 | 125.7° | 126.7° |
| N2 | N1 | C2 | 107.4° | 110.0° |
| C4 | C3 | C2 | 128.2° | 126.9° |
| C3 | C4 | C5 | 119.7° | 120.2° |
| C3 | C4 | C9 | 120.6° | 120.1° |
| C3 | C2 | N1 | 109.9° | 108.1° |
| C3 | C2 | C1 | 122.5° | 125.9° |
| C4 | C5 | C6 | 120.1° | 119.9° |
| C5 | C4 | C9 | 119.6° | 119.7° |
| C4 | C5 | H7 | 120.0° | 120.1° |
| C5 | C6 | C7 | 120.0° | 120.2° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| C6 | C5 | H7 | 119.9° | 120.1° |
| N1 | C2 | C1 | 127.5° | 125.9° |
| C4 | C9 | C8 | 120.3° | 119.8° |
| C4 | C9 | H3 | 119.9° | 120.1° |
| C6 | C7 | C8 | 120.0° | 120.2° |
| C6 | C7 | H5 | 120.0° | 119.9° |
| C7 | C6 | H6 | 120.0° | 119.9° |
| C2 | C1 | O1 | 119.0° | 120.0° |
| C2 | C1 | O2 | 118.8° | 120.0° |
| C9 | C8 | C7 | 119.9° | 120.2° |
| C8 | C9 | H3 | 119.8° | 120.1° |
| C9 | C8 | H4 | 120.1° | 119.9° |
| C7 | C8 | H4 | 120.0° | 119.9° |
| C8 | C7 | H5 | 120.0° | 119.9° |
| O1 | C1 | O2 | 122.2° | 120.0° |
| C1 | O2 | H1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N3 | C3 | H2 | 180.0° | 179.7° |
| N2 | N3 | C3 | C4 | 179.9° | 180.0° |
| N2 | N3 | C3 | C2 | 0.8° | 0.0° |
| N3 | N2 | N1 | C2 | 0.9° | 0.4° |
| C3 | N3 | N2 | N1 | 1.0° | 0.3° |
| N3 | C3 | C4 | C2 | 179.0° | 180.0° |
| N3 | C3 | C4 | C5 | 51.9° | 134.7° |
| N3 | C3 | C2 | N1 | 0.2° | 0.2° |
| N3 | C3 | C4 | C9 | 127.9° | 45.0° |
| N3 | C3 | C2 | C1 | 177.7° | 179.9° |
| N2 | N1 | C2 | C3 | 0.4° | 0.4° |
| N2 | N1 | C2 | C1 | 178.3° | 179.9° |
| N1 | N2 | N3 | H2 | 179.0° | 180.0° |
| C3 | C4 | C5 | C9 | 179.8° | 179.7° |
| C3 | C4 | C5 | C6 | 179.9° | 179.7° |
| C4 | C3 | C2 | N1 | 179.3° | 179.8° |
| C4 | C3 | C2 | C1 | 1.4° | 0.1° |
| C3 | C4 | C9 | C8 | 179.8° | 180.0° |
| C4 | C3 | N3 | H2 | 0.1° | 0.3° |
| C3 | C4 | C9 | H3 | 0.2° | 0.1° |
| C3 | C4 | C5 | H7 | 0.1° | 0.0° |
| C2 | C3 | C4 | C5 | 127.1° | 45.3° |
| C3 | C2 | N1 | C1 | 177.8° | 179.7° |
| C2 | C3 | C4 | C9 | 53.1° | 135.0° |
| C3 | C2 | C1 | O1 | 135.5° | 0.0° |
| C3 | C2 | C1 | O2 | 46.3° | 180.0° |
| C2 | C3 | N3 | H2 | 179.3° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 0.1° | 0.6° |
| C5 | C4 | C9 | C8 | 0.4° | 0.3° |
| C5 | C4 | C9 | H3 | 179.6° | 179.7° |
| C4 | C5 | C6 | H6 | 179.9° | 179.6° |
| C6 | C5 | C4 | C9 | 0.3° | 0.6° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C5 | C6 | C7 | C8 | 0.2° | 0.3° |
| C5 | C6 | C7 | H5 | 179.8° | 179.7° |
| N1 | C2 | C1 | O1 | 46.9° | 179.7° |
| N1 | C2 | C1 | O2 | 131.3° | 0.4° |
| C4 | C9 | C8 | H3 | 180.0° | 180.0° |
| C4 | C9 | C8 | C7 | 0.5° | 0.0° |
| C4 | C9 | C8 | H4 | 179.5° | 179.9° |
| C9 | C4 | C5 | H7 | 179.7° | 179.7° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | H4 | 179.7° | 179.9° |
| C7 | C6 | C5 | H7 | 179.8° | 179.7° |
| C2 | C1 | O1 | O2 | 178.1° | 180.0° |
| C2 | C1 | O2 | H1 | 178.2° | 180.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C9 | C8 | C7 | H5 | 179.6° | 180.0° |
| C7 | C8 | C9 | H3 | 179.5° | 179.9° |
| C8 | C7 | C6 | H6 | 179.8° | 180.0° |
| O1 | C1 | O2 | H1 | 0.0° | 0.0° |
| H3 | C9 | C8 | H4 | 0.5° | 0.0° |
| H4 | C8 | C7 | H5 | 0.4° | 0.1° |
| H5 | C7 | C6 | H6 | 0.2° | 0.1° |
| H6 | C6 | C5 | H7 | 0.1° | 0.0° |
