QY8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C5 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | C2 | sing | 1.36Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.34Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.46Å | 1.42Å | Aromatic |
| C2 | N2 | sing | 1.34Å | 1.37Å | |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| N2 | C1 | doub | 1.31Å | 1.34Å | |
| C3 | C6 | sing | 1.41Å | 1.41Å | |
| C1 | N1 | sing | 1.37Å | 1.35Å | |
| C1 | N4 | sing | 1.36Å | 1.38Å | |
| C6 | N4 | sing | 1.35Å | 1.40Å | |
| C6 | O1 | doub | 1.22Å | 1.24Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N3 | C2 | 108.1° | 110.1° |
| N3 | C5 | C4 | 111.3° | 109.7° |
| C5 | N3 | H3 | 126.0° | 125.0° |
| N3 | C5 | H6 | 124.3° | 125.2° |
| N3 | C2 | N2 | 126.5° | 133.6° |
| N3 | C2 | C3 | 107.1° | 107.2° |
| C2 | N3 | H3 | 125.9° | 124.9° |
| C5 | C4 | C3 | 104.9° | 106.6° |
| C5 | C4 | H4 | 127.5° | 126.7° |
| C4 | C5 | H6 | 124.4° | 125.2° |
| C4 | C3 | C2 | 108.5° | 106.3° |
| C4 | C3 | C6 | 133.0° | 134.5° |
| C3 | C4 | H4 | 127.5° | 126.6° |
| N2 | C2 | C3 | 126.3° | 119.1° |
| C2 | N2 | C1 | 114.3° | 121.3° |
| C2 | C3 | C6 | 118.5° | 119.1° |
| N2 | C1 | N1 | 120.2° | 119.0° |
| N2 | C1 | N4 | 122.6° | 122.1° |
| C3 | C6 | N4 | 113.6° | 118.2° |
| C3 | C6 | O1 | 124.6° | 120.9° |
| N1 | C1 | N4 | 117.2° | 118.9° |
| C1 | N1 | H1 | 120.0° | 120.0° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| C1 | N4 | C6 | 124.6° | 120.2° |
| C1 | N4 | H5 | 117.7° | 119.9° |
| N4 | C6 | O1 | 121.8° | 120.9° |
| C6 | N4 | H5 | 117.7° | 119.9° |
| H1 | N1 | H2 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N3 | C2 | H3 | 180.0° | 179.9° |
| N3 | C5 | C4 | H6 | 180.0° | 179.9° |
| N3 | C5 | C4 | C3 | 2.8° | 0.0° |
| C5 | N3 | C2 | N2 | 178.2° | 180.0° |
| C5 | N3 | C2 | C3 | 1.3° | 0.1° |
| N3 | C5 | C4 | H4 | 177.2° | 179.9° |
| C2 | N3 | C5 | C4 | 2.7° | 0.1° |
| N3 | C2 | C3 | C4 | 0.4° | 0.0° |
| N3 | C2 | N2 | C3 | 179.4° | 180.0° |
| N3 | C2 | N2 | C1 | 177.8° | 180.0° |
| N3 | C2 | C3 | C6 | 177.5° | 179.7° |
| C2 | N3 | C5 | H6 | 177.3° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 2.0° | 0.0° |
| C5 | C4 | C3 | C6 | 178.5° | 179.7° |
| C4 | C5 | N3 | H3 | 177.4° | 180.0° |
| C4 | C3 | C2 | N2 | 179.9° | 180.0° |
| C4 | C3 | C2 | C6 | 177.1° | 179.7° |
| C4 | C3 | C6 | N4 | 178.0° | 179.9° |
| C4 | C3 | C6 | O1 | 2.5° | 0.4° |
| C3 | C4 | C5 | H6 | 177.2° | 180.0° |
| N2 | C2 | C3 | C6 | 3.0° | 0.3° |
| C2 | N2 | C1 | N1 | 176.2° | 180.0° |
| C2 | N2 | C1 | N4 | 1.7° | 0.3° |
| N2 | C2 | N3 | H3 | 1.8° | 0.1° |
| C3 | C2 | N2 | C1 | 2.8° | 0.0° |
| C2 | C3 | C6 | N4 | 1.8° | 0.3° |
| C2 | C3 | C6 | O1 | 178.8° | 180.0° |
| C3 | C2 | N3 | H3 | 178.7° | 180.0° |
| C2 | C3 | C4 | H4 | 178.0° | 180.0° |
| N2 | C1 | N1 | N4 | 178.0° | 179.7° |
| N2 | C1 | N4 | C6 | 1.0° | 0.3° |
| N2 | C1 | N1 | H1 | 0.0° | 179.7° |
| N2 | C1 | N1 | H2 | 180.0° | 0.3° |
| N2 | C1 | N4 | H5 | 179.0° | 179.8° |
| C3 | C6 | N4 | C1 | 1.0° | 0.0° |
| C3 | C6 | N4 | O1 | 179.5° | 179.7° |
| C6 | C3 | C4 | H4 | 1.5° | 0.3° |
| C3 | C6 | N4 | H5 | 179.0° | 180.0° |
| N1 | C1 | N4 | C6 | 177.0° | 180.0° |
| C1 | N1 | H1 | H2 | 180.0° | 180.0° |
| N1 | C1 | N4 | H5 | 3.0° | 0.1° |
| C1 | N4 | C6 | H5 | 180.0° | 179.9° |
| C1 | N4 | C6 | O1 | 179.6° | 179.7° |
| N4 | C1 | N1 | H1 | 178.1° | 0.0° |
| N4 | C1 | N1 | H2 | 2.0° | 179.9° |
| O1 | C6 | N4 | H5 | 0.4° | 0.2° |
| H3 | N3 | C5 | H6 | 2.6° | 0.1° |
| H4 | C4 | C5 | H6 | 2.8° | 0.0° |
