JY8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C6 | sing | 1.38Å | 1.36Å | |
| C6 | N1 | doub | 1.33Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.37Å | Aromatic |
| N7 | C5 | sing | 1.36Å | 1.41Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.43Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | C81 | sing | 1.51Å | 1.48Å | |
| C8 | N9 | sing | 1.36Å | 1.43Å | Aromatic |
| C92 | C91 | sing | 1.53Å | 1.54Å | |
| C4 | N3 | sing | 1.33Å | 1.38Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.39Å | Aromatic |
| N9 | C91 | sing | 1.47Å | 1.47Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C81 | H2 | sing | 1.09Å | 1.10Å | |
| C81 | H3 | sing | 1.09Å | 1.10Å | |
| C81 | H4 | sing | 1.09Å | 1.10Å | |
| C91 | H5 | sing | 1.09Å | 1.10Å | |
| C91 | H6 | sing | 1.09Å | 1.10Å | |
| C92 | H7 | sing | 1.09Å | 1.10Å | |
| C92 | H8 | sing | 1.09Å | 1.10Å | |
| C92 | H9 | sing | 1.09Å | 1.10Å | |
| N6 | H10 | sing | 0.97Å | 1.00Å | |
| N6 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | N1 | 116.8° | 120.7° |
| N6 | C6 | C5 | 123.5° | 120.8° |
| C6 | N6 | H10 | 109.5° | 120.0° |
| C6 | N6 | H11 | 109.5° | 120.0° |
| N1 | C6 | C5 | 119.7° | 118.4° |
| C6 | N1 | C2 | 116.6° | 121.2° |
| C6 | C5 | N7 | 132.4° | 134.7° |
| C6 | C5 | C4 | 117.0° | 118.2° |
| N1 | C2 | N3 | 130.2° | 122.5° |
| N1 | C2 | H1 | 114.9° | 118.8° |
| C5 | N7 | C8 | 104.5° | 109.4° |
| N7 | C5 | C4 | 110.7° | 107.1° |
| N7 | C8 | C81 | 126.6° | 125.0° |
| N7 | C8 | N9 | 112.6° | 109.9° |
| C5 | C4 | N3 | 125.2° | 119.1° |
| C5 | C4 | N9 | 106.1° | 106.0° |
| C2 | N3 | C4 | 111.4° | 120.6° |
| N3 | C2 | H1 | 114.9° | 118.7° |
| C81 | C8 | N9 | 120.8° | 125.0° |
| C8 | C81 | H2 | 109.5° | 109.5° |
| C8 | C81 | H3 | 109.5° | 109.5° |
| C8 | C81 | H4 | 109.5° | 109.5° |
| C8 | N9 | C4 | 106.1° | 107.5° |
| C8 | N9 | C91 | 126.5° | 126.3° |
| C92 | C91 | N9 | 112.7° | 109.5° |
| C92 | C91 | H5 | 108.7° | 109.5° |
| C92 | C91 | H6 | 108.7° | 109.5° |
| C91 | C92 | H7 | 109.5° | 109.4° |
| C91 | C92 | H8 | 109.5° | 109.5° |
| C91 | C92 | H9 | 109.5° | 109.4° |
| N3 | C4 | N9 | 128.7° | 134.9° |
| C4 | N9 | C91 | 127.4° | 126.3° |
| N9 | C91 | H5 | 108.7° | 109.5° |
| N9 | C91 | H6 | 108.7° | 109.5° |
| H2 | C81 | H3 | 109.5° | 109.5° |
| H2 | C81 | H4 | 109.4° | 109.5° |
| H3 | C81 | H4 | 109.5° | 109.4° |
| H5 | C91 | H6 | 109.5° | 109.5° |
| H7 | C92 | H8 | 109.5° | 109.5° |
| H7 | C92 | H9 | 109.4° | 109.4° |
| H8 | C92 | H9 | 109.5° | 109.5° |
| H10 | N6 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C6 | N1 | C5 | 180.0° | 179.9° |
| N6 | C6 | N1 | C2 | 180.0° | 179.7° |
| N6 | C6 | C5 | N7 | 0.0° | 0.1° |
| N6 | C6 | C5 | C4 | 180.0° | 180.0° |
| C6 | N6 | H10 | H11 | 120.0° | 179.9° |
| N1 | C6 | C5 | N7 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C6 | N1 | C2 | N3 | 0.0° | 0.5° |
| C6 | N1 | C2 | H1 | 180.0° | 179.9° |
| N1 | C6 | N6 | H10 | 0.0° | 0.1° |
| N1 | C6 | N6 | H11 | 120.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.0° | 0.2° |
| C6 | C5 | N7 | C4 | 180.0° | 179.9° |
| C6 | C5 | N7 | C8 | 180.0° | 180.0° |
| C6 | C5 | C4 | N3 | 0.0° | 0.0° |
| C6 | C5 | C4 | N9 | 179.9° | 179.8° |
| C5 | C6 | N6 | H10 | 180.0° | 180.0° |
| C5 | C6 | N6 | H11 | 60.0° | 0.1° |
| N1 | C2 | N3 | H1 | 180.0° | 179.4° |
| N1 | C2 | N3 | C4 | 0.0° | 0.5° |
| C5 | N7 | C8 | C81 | 180.0° | 179.9° |
| C5 | N7 | C8 | N9 | 0.0° | 0.2° |
| N7 | C5 | C4 | N3 | 180.0° | 180.0° |
| N7 | C5 | C4 | N9 | 0.1° | 0.2° |
| C8 | N7 | C5 | C4 | 0.0° | 0.1° |
| N7 | C8 | C81 | N9 | 180.0° | 179.6° |
| N7 | C8 | N9 | C4 | 0.0° | 0.3° |
| N7 | C8 | N9 | C91 | 179.9° | 179.7° |
| N7 | C8 | C81 | H2 | 0.0° | 89.5° |
| N7 | C8 | C81 | H3 | 120.0° | 30.5° |
| N7 | C8 | C81 | H4 | 120.0° | 150.4° |
| C5 | C4 | N3 | C2 | 0.0° | 0.3° |
| C5 | C4 | N9 | C8 | 0.1° | 0.3° |
| C5 | C4 | N3 | N9 | 179.9° | 179.8° |
| C5 | C4 | N9 | C91 | 179.9° | 179.7° |
| C2 | N3 | C4 | N9 | 179.9° | 180.0° |
| C81 | C8 | N9 | C4 | 180.0° | 180.0° |
| C81 | C8 | N9 | C91 | 0.1° | 0.1° |
| C8 | C81 | H2 | H3 | 120.0° | 120.0° |
| C8 | C81 | H2 | H4 | 120.0° | 120.0° |
| C8 | C81 | H3 | H4 | 120.0° | 120.0° |
| C8 | N9 | C91 | C92 | 87.1° | 90.0° |
| C8 | N9 | C4 | N3 | 179.9° | 179.9° |
| C8 | N9 | C4 | C91 | 179.9° | 180.0° |
| N9 | C8 | C81 | H2 | 180.0° | 90.0° |
| N9 | C8 | C81 | H3 | 60.0° | 150.0° |
| N9 | C8 | C81 | H4 | 60.0° | 30.0° |
| C8 | N9 | C91 | H5 | 33.4° | 149.9° |
| C8 | N9 | C91 | H6 | 152.4° | 30.0° |
| C92 | C91 | N9 | C4 | 93.1° | 90.0° |
| C92 | C91 | N9 | H5 | 120.5° | 120.0° |
| C92 | C91 | N9 | H6 | 120.5° | 120.0° |
| C92 | C91 | H5 | H6 | 118.6° | 120.0° |
| C91 | C92 | H7 | H8 | 120.0° | 120.1° |
| C91 | C92 | H7 | H9 | 120.0° | 119.9° |
| C91 | C92 | H8 | H9 | 120.0° | 120.0° |
| N3 | C4 | N9 | C91 | 0.2° | 0.1° |
| C4 | N3 | C2 | H1 | 180.0° | 180.0° |
| C4 | N9 | C91 | H5 | 146.4° | 30.1° |
| C4 | N9 | C91 | H6 | 27.4° | 150.0° |
| N9 | C91 | H5 | H6 | 118.5° | 120.0° |
| N9 | C91 | C92 | H7 | 180.0° | 60.1° |
| N9 | C91 | C92 | H8 | 60.0° | 60.0° |
| N9 | C91 | C92 | H9 | 60.0° | 180.0° |
| H2 | C81 | H3 | H4 | 120.0° | 120.0° |
| H5 | C91 | C92 | H7 | 59.5° | 59.9° |
| H5 | C91 | C92 | H8 | 60.5° | 180.0° |
| H5 | C91 | C92 | H9 | 179.5° | 60.0° |
| H6 | C91 | C92 | H7 | 59.5° | 179.9° |
| H6 | C91 | C92 | H8 | 179.5° | 60.0° |
| H6 | C91 | C92 | H9 | 60.5° | 60.0° |
| H7 | C92 | H8 | H9 | 120.0° | 120.0° |
