3DI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.40Å | 1.37Å | Aromatic |
| C7 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C8 | C6 | doub | 1.37Å | 1.41Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C6 | N1 | sing | 1.36Å | 1.34Å | Aromatic |
| C6 | C4 | sing | 1.48Å | 1.48Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| N | C | sing | 1.40Å | 1.38Å | |
| C | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | N2 | 107.5° | 108.6° |
| C7 | C8 | C6 | 105.2° | 107.8° |
| C8 | C7 | H7 | 126.2° | 125.7° |
| C7 | C8 | H8 | 127.4° | 126.1° |
| C7 | N2 | N1 | 111.8° | 108.5° |
| N2 | C7 | H7 | 126.3° | 125.7° |
| C8 | C6 | N1 | 110.2° | 107.3° |
| C8 | C6 | C4 | 128.9° | 126.3° |
| C6 | C8 | H8 | 127.4° | 126.1° |
| N2 | N1 | C6 | 105.3° | 107.7° |
| N2 | N1 | H9 | 127.3° | 126.1° |
| N1 | C6 | C4 | 120.8° | 126.4° |
| C6 | N1 | H9 | 127.4° | 126.1° |
| C6 | C4 | C5 | 120.1° | 120.1° |
| C6 | C4 | C3 | 120.6° | 120.1° |
| C4 | C5 | C | 120.8° | 119.8° |
| C5 | C4 | C3 | 119.3° | 119.8° |
| C4 | C5 | H4 | 119.6° | 120.1° |
| C5 | C | N | 120.3° | 120.0° |
| C5 | C | C1 | 118.9° | 120.0° |
| C | C5 | H4 | 119.6° | 120.1° |
| C4 | C3 | C2 | 120.4° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| N | C | C1 | 120.7° | 120.0° |
| C | N | H5 | 109.5° | 120.1° |
| C | N | H6 | 109.5° | 120.0° |
| C | C1 | C2 | 120.4° | 120.1° |
| C | C1 | H1 | 119.8° | 119.9° |
| C3 | C2 | C1 | 120.2° | 120.3° |
| C3 | C2 | H2 | 119.9° | 119.9° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C2 | C1 | H1 | 119.8° | 119.9° |
| C1 | C2 | H2 | 119.9° | 119.8° |
| H5 | N | H6 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | N2 | H7 | 180.0° | 179.7° |
| C7 | C8 | C6 | H8 | 180.0° | 180.0° |
| C8 | C7 | N2 | N1 | 0.0° | 0.4° |
| C7 | C8 | C6 | N1 | 0.3° | 0.0° |
| C7 | C8 | C6 | C4 | 178.0° | 179.8° |
| N2 | C7 | C8 | C6 | 0.2° | 0.3° |
| C7 | N2 | N1 | C6 | 0.1° | 0.4° |
| N2 | C7 | C8 | H8 | 179.8° | 179.7° |
| C7 | N2 | N1 | H9 | 179.9° | 179.5° |
| C8 | C6 | N1 | N2 | 0.3° | 0.2° |
| C8 | C6 | N1 | C4 | 178.5° | 179.8° |
| C8 | C6 | C4 | C5 | 0.1° | 179.7° |
| C8 | C6 | C4 | C3 | 178.6° | 0.2° |
| C6 | C8 | C7 | H7 | 179.8° | 180.0° |
| C8 | C6 | N1 | H9 | 179.7° | 179.7° |
| N2 | N1 | C6 | H9 | 180.0° | 179.9° |
| N2 | N1 | C6 | C4 | 178.2° | 180.0° |
| N1 | N2 | C7 | H7 | 180.0° | 179.9° |
| N1 | C6 | C4 | C5 | 178.3° | 0.1° |
| N1 | C6 | C4 | C3 | 0.4° | 180.0° |
| N1 | C6 | C8 | H8 | 179.7° | 179.9° |
| C6 | C4 | C5 | C3 | 178.7° | 180.0° |
| C6 | C4 | C5 | C | 178.2° | 179.8° |
| C6 | C4 | C3 | C2 | 178.6° | 180.0° |
| C6 | C4 | C3 | H3 | 1.4° | 0.0° |
| C6 | C4 | C5 | H4 | 1.8° | 0.1° |
| C4 | C6 | C8 | H8 | 1.9° | 0.2° |
| C4 | C6 | N1 | H9 | 1.8° | 0.1° |
| C4 | C5 | C | H4 | 180.0° | 179.8° |
| C4 | C5 | C | N | 179.9° | 180.0° |
| C4 | C5 | C | C1 | 0.4° | 0.5° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C | C5 | C4 | C3 | 0.5° | 0.2° |
| C5 | C | N | C1 | 179.6° | 179.5° |
| C5 | C | C1 | C2 | 0.2° | 0.5° |
| C5 | C | C1 | H1 | 179.8° | 179.8° |
| C5 | C | N | H5 | 180.0° | 0.0° |
| C5 | C | N | H6 | 60.0° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C4 | C3 | C2 | H2 | 179.5° | 179.9° |
| C3 | C4 | C5 | H4 | 179.5° | 180.0° |
| N | C | C1 | C2 | 179.3° | 180.0° |
| N | C | C1 | H1 | 0.7° | 0.2° |
| N | C | C5 | H4 | 0.1° | 0.2° |
| C | N | H5 | H6 | 120.0° | 179.9° |
| C | C1 | C2 | C3 | 0.6° | 0.3° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | H2 | 179.3° | 179.8° |
| C1 | C | C5 | H4 | 179.6° | 179.7° |
| C1 | C | N | H5 | 0.4° | 179.6° |
| C1 | C | N | H6 | 120.5° | 0.5° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.4° | 180.0° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| H1 | C1 | C2 | H2 | 0.7° | 0.1° |
| H2 | C2 | C3 | H3 | 0.5° | 0.1° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
