Q2I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.38Å | Aromatic |
| N | C3 | sing | 1.35Å | 1.38Å | Aromatic |
| N | C | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | N2 | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 1.01Å | 1.00Å | |
| N2 | H9 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 112.6° | 108.2° |
| C1 | N1 | N | 104.4° | 108.2° |
| N1 | C1 | H1 | 123.7° | 125.9° |
| C1 | C2 | C3 | 105.1° | 107.9° |
| C2 | C1 | H1 | 123.7° | 125.9° |
| C1 | C2 | H2 | 127.5° | 126.1° |
| N1 | N | C3 | 111.8° | 107.9° |
| N1 | N | C | 118.9° | 126.1° |
| C2 | C3 | N | 106.2° | 107.7° |
| C2 | C3 | C4 | 130.4° | 126.1° |
| C3 | C2 | H2 | 127.5° | 126.0° |
| C3 | N | C | 129.2° | 126.0° |
| N | C3 | C4 | 123.4° | 126.2° |
| N | C | H5 | 109.5° | 109.4° |
| N | C | H6 | 109.5° | 109.5° |
| N | C | H7 | 109.5° | 109.5° |
| C3 | C4 | N2 | 107.8° | 109.5° |
| C3 | C4 | H3 | 109.9° | 109.5° |
| C3 | C4 | H4 | 109.9° | 109.5° |
| N2 | C4 | H3 | 109.9° | 109.5° |
| N2 | C4 | H4 | 109.9° | 109.4° |
| C4 | N2 | H8 | 109.5° | 111.0° |
| C4 | N2 | H9 | 109.5° | 111.0° |
| H3 | C4 | H4 | 109.5° | 109.4° |
| H5 | C | H6 | 109.5° | 109.5° |
| H5 | C | H7 | 109.5° | 109.5° |
| H6 | C | H7 | 109.4° | 109.5° |
| H8 | N2 | H9 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H1 | 180.0° | 179.7° |
| N1 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | N1 | N | C3 | 0.3° | 0.0° |
| C1 | N1 | N | C | 179.4° | 179.9° |
| N1 | C1 | C2 | H2 | 179.9° | 180.0° |
| C2 | C1 | N1 | N | 0.1° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | N | 0.3° | 0.0° |
| C1 | C2 | C3 | C4 | 178.8° | 180.0° |
| N1 | N | C3 | C2 | 0.3° | 0.0° |
| N1 | N | C3 | C | 179.6° | 179.9° |
| N1 | N | C3 | C4 | 178.8° | 180.0° |
| N | N1 | C1 | H1 | 179.9° | 179.7° |
| N1 | N | C | H5 | 0.0° | 90.1° |
| N1 | N | C | H6 | 120.0° | 29.9° |
| N1 | N | C | H7 | 120.0° | 149.9° |
| C2 | C3 | N | C4 | 179.2° | 180.0° |
| C2 | C3 | N | C | 179.3° | 180.0° |
| C2 | C3 | C4 | N2 | 69.0° | 94.9° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C2 | C3 | C4 | H3 | 50.8° | 145.0° |
| C2 | C3 | C4 | H4 | 171.3° | 25.0° |
| N | C3 | C4 | N2 | 112.1° | 85.0° |
| N | C3 | C2 | H2 | 179.7° | 180.0° |
| N | C3 | C4 | H3 | 128.2° | 35.0° |
| N | C3 | C4 | H4 | 7.7° | 155.0° |
| C3 | N | C | H5 | 179.6° | 90.0° |
| C3 | N | C | H6 | 59.6° | 150.0° |
| C3 | N | C | H7 | 60.4° | 30.0° |
| C | N | C3 | C4 | 1.6° | 0.1° |
| N | C | H5 | H6 | 120.0° | 120.0° |
| N | C | H5 | H7 | 120.0° | 120.0° |
| N | C | H6 | H7 | 120.0° | 120.0° |
| C3 | C4 | N2 | H3 | 119.8° | 120.0° |
| C3 | C4 | N2 | H4 | 119.7° | 120.0° |
| C4 | C3 | C2 | H2 | 1.2° | 0.1° |
| C3 | C4 | H3 | H4 | 120.8° | 120.0° |
| C3 | C4 | N2 | H8 | 180.0° | 56.1° |
| C3 | C4 | N2 | H9 | 60.0° | 180.0° |
| N2 | C4 | H3 | H4 | 120.7° | 119.9° |
| C4 | N2 | H8 | H9 | 120.0° | 123.9° |
| H1 | C1 | C2 | H2 | 0.2° | 0.4° |
| H3 | C4 | N2 | H8 | 60.2° | 63.9° |
| H3 | C4 | N2 | H9 | 179.8° | 60.0° |
| H4 | C4 | N2 | H8 | 60.3° | 176.1° |
| H4 | C4 | N2 | H9 | 59.7° | 60.0° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
