28Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N9 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | N7 | sing | 1.35Å | 1.33Å | Aromatic |
| N9 | C4 | sing | 1.34Å | 1.33Å | Aromatic |
| N7 | C5 | sing | 1.38Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.39Å | 1.39Å | |
| CAD | N3 | sing | 1.37Å | 1.33Å | Aromatic |
| CAD | CAB | doub | 1.35Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.39Å | |
| N3 | C2 | sing | 1.36Å | 1.39Å | Aromatic |
| CAB | N2 | sing | 1.34Å | 1.33Å | Aromatic |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| C6 | N1 | sing | 1.35Å | 1.40Å | |
| C2 | N2 | doub | 1.32Å | 1.32Å | Aromatic |
| C2 | N1 | sing | 1.38Å | 1.40Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N7 | H3 | sing | 0.97Å | 1.00Å | |
| CAD | H5 | sing | 1.08Å | 1.08Å | |
| CAB | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N9 | C8 | N7 | 109.2° | 109.7° |
| C8 | N9 | C4 | 108.1° | 109.7° |
| N9 | C8 | H1 | 125.4° | 125.1° |
| C8 | N7 | C5 | 108.2° | 107.0° |
| N7 | C8 | H1 | 125.4° | 125.1° |
| C8 | N7 | H3 | 125.9° | 126.6° |
| N9 | C4 | C5 | 107.2° | 107.3° |
| N9 | C4 | N3 | 132.7° | 133.5° |
| N7 | C5 | C4 | 107.2° | 106.2° |
| N7 | C5 | C6 | 132.2° | 134.1° |
| C5 | N7 | H3 | 125.9° | 126.4° |
| C5 | C4 | N3 | 120.0° | 119.2° |
| C4 | C5 | C6 | 120.6° | 119.6° |
| C4 | N3 | CAD | 133.1° | 132.5° |
| C4 | N3 | C2 | 119.5° | 120.3° |
| N3 | CAD | CAB | 107.9° | 106.9° |
| CAD | N3 | C2 | 107.4° | 107.2° |
| N3 | CAD | H5 | 126.0° | 126.5° |
| CAD | CAB | N2 | 109.2° | 108.4° |
| CAB | CAD | H5 | 126.0° | 126.5° |
| CAD | CAB | H6 | 125.4° | 125.8° |
| C5 | C6 | O6 | 120.0° | 120.2° |
| C5 | C6 | N1 | 119.9° | 119.6° |
| N3 | C2 | N2 | 106.7° | 108.1° |
| N3 | C2 | N1 | 120.7° | 120.5° |
| CAB | N2 | C2 | 108.8° | 109.4° |
| N2 | CAB | H6 | 125.4° | 125.8° |
| O6 | C6 | N1 | 120.2° | 120.2° |
| C6 | N1 | C2 | 119.4° | 120.7° |
| C6 | N1 | H2 | 120.3° | 119.6° |
| N2 | C2 | N1 | 132.6° | 131.4° |
| C2 | N1 | H2 | 120.3° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C8 | N7 | H1 | 180.0° | 179.6° |
| N9 | C8 | N7 | C5 | 0.0° | 0.2° |
| C8 | N9 | C4 | C5 | 0.0° | 0.4° |
| C8 | N9 | C4 | N3 | 180.0° | 180.0° |
| N9 | C8 | N7 | H3 | 180.0° | 179.9° |
| N7 | C8 | N9 | C4 | 0.0° | 0.4° |
| C8 | N7 | C5 | H3 | 180.0° | 179.7° |
| C8 | N7 | C5 | C4 | 0.0° | 0.0° |
| C8 | N7 | C5 | C6 | 180.0° | 179.9° |
| N9 | C4 | C5 | N7 | 0.0° | 0.2° |
| N9 | C4 | C5 | N3 | 180.0° | 179.7° |
| N9 | C4 | N3 | CAD | 0.3° | 0.4° |
| N9 | C4 | C5 | C6 | 180.0° | 179.7° |
| N9 | C4 | N3 | C2 | 180.0° | 179.6° |
| C4 | N9 | C8 | H1 | 179.9° | 180.0° |
| N7 | C5 | C4 | C6 | 180.0° | 180.0° |
| N7 | C5 | C4 | N3 | 180.0° | 180.0° |
| N7 | C5 | C6 | O6 | 0.0° | 0.1° |
| N7 | C5 | C6 | N1 | 180.0° | 179.9° |
| C5 | N7 | C8 | H1 | 179.9° | 179.9° |
| C5 | C4 | N3 | CAD | 179.7° | 179.9° |
| C5 | C4 | N3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C6 | O6 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.1° | 0.0° |
| C4 | C5 | N7 | H3 | 180.0° | 179.7° |
| C4 | N3 | CAD | C2 | 179.7° | 179.9° |
| C4 | N3 | CAD | CAB | 179.8° | 179.9° |
| N3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | N3 | C2 | N2 | 180.0° | 179.9° |
| C4 | N3 | C2 | N1 | 0.0° | 0.0° |
| C4 | N3 | CAD | H5 | 0.2° | 0.1° |
| N3 | CAD | CAB | H5 | 180.0° | 180.0° |
| N3 | CAD | CAB | N2 | 0.5° | 0.0° |
| CAD | N3 | C2 | N2 | 0.2° | 0.0° |
| CAD | N3 | C2 | N1 | 179.8° | 179.9° |
| N3 | CAD | CAB | H6 | 179.5° | 180.0° |
| CAB | CAD | N3 | C2 | 0.4° | 0.0° |
| CAD | CAB | N2 | H6 | 180.0° | 180.0° |
| CAD | CAB | N2 | C2 | 0.4° | 0.0° |
| C5 | C6 | O6 | N1 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.1° | 0.0° |
| C5 | C6 | N1 | H2 | 179.9° | 180.0° |
| C6 | C5 | N7 | H3 | 0.0° | 0.4° |
| N3 | C2 | N2 | CAB | 0.1° | 0.0° |
| N3 | C2 | N1 | C6 | 0.1° | 0.0° |
| N3 | C2 | N2 | N1 | 180.0° | 179.9° |
| N3 | C2 | N1 | H2 | 179.9° | 180.0° |
| C2 | N3 | CAD | H5 | 179.5° | 180.0° |
| CAB | N2 | C2 | N1 | 179.9° | 179.9° |
| N2 | CAB | CAD | H5 | 179.5° | 180.0° |
| O6 | C6 | N1 | C2 | 179.9° | 180.0° |
| O6 | C6 | N1 | H2 | 0.1° | 0.0° |
| C6 | N1 | C2 | N2 | 180.0° | 179.9° |
| C6 | N1 | C2 | H2 | 180.0° | 180.0° |
| N2 | C2 | N1 | H2 | 0.0° | 0.1° |
| C2 | N2 | CAB | H6 | 179.6° | 179.9° |
| H1 | C8 | N7 | H3 | 0.0° | 0.4° |
| H5 | CAD | CAB | H6 | 0.6° | 0.1° |
