JY2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C6 | sing | 1.38Å | 1.33Å | |
| C6 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| N7 | C5 | sing | 1.35Å | 1.34Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| CAG | CAF | sing | 1.53Å | 1.53Å | |
| CAG | CAH | sing | 1.53Å | 1.53Å | |
| C8 | CAB | sing | 1.51Å | 1.53Å | |
| C8 | N9 | sing | 1.36Å | 1.32Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| CAF | CAD | sing | 1.47Å | 1.47Å | |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| N9 | CAH | sing | 1.46Å | 1.47Å | |
| CAD | CAA | trip | 1.17Å | 1.17Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| CAA | H2 | sing | 1.05Å | 1.06Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAF | H6 | sing | 1.09Å | 1.10Å | |
| CAF | H7 | sing | 1.09Å | 1.10Å | |
| CAG | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H9 | sing | 1.09Å | 1.10Å | |
| CAH | H10 | sing | 1.09Å | 1.10Å | |
| CAH | H11 | sing | 1.09Å | 1.10Å | |
| N6 | H12 | sing | 0.97Å | 1.00Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | N1 | 120.5° | 120.8° |
| N6 | C6 | C5 | 120.6° | 120.8° |
| C6 | N6 | H12 | 109.5° | 120.0° |
| C6 | N6 | H13 | 109.4° | 120.0° |
| N1 | C6 | C5 | 118.9° | 118.4° |
| C6 | N1 | C2 | 121.0° | 121.2° |
| C6 | C5 | N7 | 133.5° | 134.7° |
| C6 | C5 | C4 | 118.3° | 118.2° |
| C5 | N7 | C8 | 106.7° | 109.4° |
| N7 | C5 | C4 | 108.3° | 107.2° |
| N7 | C8 | CAB | 125.6° | 125.0° |
| N7 | C8 | N9 | 110.1° | 110.0° |
| N1 | C2 | N3 | 121.8° | 122.4° |
| N1 | C2 | H1 | 119.1° | 118.8° |
| C5 | C4 | N3 | 119.8° | 119.1° |
| C5 | C4 | N9 | 106.1° | 106.0° |
| CAF | CAG | CAH | 112.6° | 109.5° |
| CAG | CAF | CAD | 110.3° | 109.5° |
| CAG | CAF | H6 | 109.3° | 109.5° |
| CAG | CAF | H7 | 109.3° | 109.5° |
| CAF | CAG | H8 | 108.7° | 109.5° |
| CAF | CAG | H9 | 108.7° | 109.5° |
| CAG | CAH | N9 | 107.3° | 109.5° |
| CAH | CAG | H8 | 108.7° | 109.4° |
| CAH | CAG | H9 | 108.7° | 109.5° |
| CAG | CAH | H10 | 110.0° | 109.5° |
| CAG | CAH | H11 | 110.0° | 109.5° |
| CAB | C8 | N9 | 124.3° | 125.0° |
| C8 | CAB | H3 | 109.5° | 109.5° |
| C8 | CAB | H4 | 109.4° | 109.5° |
| C8 | CAB | H5 | 109.5° | 109.5° |
| C8 | N9 | C4 | 108.9° | 107.4° |
| C8 | N9 | CAH | 123.9° | 126.3° |
| C2 | N3 | C4 | 120.1° | 120.7° |
| N3 | C2 | H1 | 119.1° | 118.8° |
| CAF | CAD | CAA | 178.9° | 180.0° |
| CAD | CAF | H6 | 109.3° | 109.5° |
| CAD | CAF | H7 | 109.3° | 109.5° |
| N3 | C4 | N9 | 134.1° | 134.9° |
| C4 | N9 | CAH | 127.2° | 126.3° |
| N9 | CAH | H10 | 110.0° | 109.5° |
| N9 | CAH | H11 | 110.0° | 109.5° |
| CAD | CAA | H2 | 180.0° | 180.0° |
| H3 | CAB | H4 | 109.5° | 109.4° |
| H3 | CAB | H5 | 109.5° | 109.5° |
| H4 | CAB | H5 | 109.5° | 109.4° |
| H6 | CAF | H7 | 109.4° | 109.4° |
| H8 | CAG | H9 | 109.5° | 109.5° |
| H10 | CAH | H11 | 109.5° | 109.4° |
| H12 | N6 | H13 | 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° | 179.4° |
| N6 | C6 | C5 | N7 | 0.1° | 0.5° |
| N6 | C6 | N1 | C2 | 180.0° | 180.0° |
| N6 | C6 | C5 | C4 | 179.8° | 179.8° |
| C6 | N6 | H12 | H13 | 120.0° | 180.0° |
| N1 | C6 | C5 | N7 | 179.9° | 179.9° |
| N1 | C6 | C5 | C4 | 0.2° | 0.8° |
| C6 | N1 | C2 | N3 | 0.1° | 0.0° |
| C6 | N1 | C2 | H1 | 179.9° | 179.7° |
| N1 | C6 | N6 | H12 | 0.0° | 0.0° |
| N1 | C6 | N6 | H13 | 120.0° | 179.9° |
| C6 | C5 | N7 | C4 | 179.9° | 179.4° |
| C6 | C5 | N7 | C8 | 179.9° | 179.4° |
| C5 | C6 | N1 | C2 | 0.0° | 0.6° |
| C6 | C5 | C4 | N3 | 0.5° | 0.5° |
| C6 | C5 | C4 | N9 | 179.6° | 179.5° |
| C5 | C6 | N6 | H12 | 179.9° | 179.5° |
| C5 | C6 | N6 | H13 | 60.0° | 0.5° |
| C5 | N7 | C8 | CAB | 179.8° | 180.0° |
| C5 | N7 | C8 | N9 | 0.1° | 0.0° |
| N7 | C5 | C4 | N3 | 179.6° | 179.9° |
| N7 | C5 | C4 | N9 | 0.5° | 0.0° |
| C8 | N7 | C5 | C4 | 0.2° | 0.0° |
| N7 | C8 | CAB | N9 | 179.9° | 180.0° |
| N7 | C8 | N9 | C4 | 0.5° | 0.0° |
| N7 | C8 | N9 | CAH | 180.0° | 180.0° |
| N7 | C8 | CAB | H3 | 0.0° | 90.0° |
| N7 | C8 | CAB | H4 | 120.0° | 30.0° |
| N7 | C8 | CAB | H5 | 120.0° | 150.0° |
| N1 | C2 | N3 | H1 | 180.0° | 179.7° |
| N1 | C2 | N3 | C4 | 0.2° | 0.3° |
| C5 | C4 | N9 | C8 | 0.6° | 0.0° |
| C5 | C4 | N3 | C2 | 0.5° | 0.1° |
| C5 | C4 | N3 | N9 | 178.8° | 179.9° |
| C5 | C4 | N9 | CAH | 179.9° | 180.0° |
| CAF | CAG | CAH | H8 | 120.5° | 120.0° |
| CAF | CAG | CAH | H9 | 120.5° | 120.0° |
| CAG | CAF | CAD | H6 | 120.1° | 120.0° |
| CAG | CAF | CAD | H7 | 120.1° | 120.0° |
| CAF | CAG | CAH | N9 | 177.9° | 180.0° |
| CAG | CAF | CAD | CAA | 71.5° | 80.5° |
| CAG | CAF | H6 | H7 | 119.6° | 120.0° |
| CAF | CAG | H8 | H9 | 118.6° | 120.0° |
| CAF | CAG | CAH | H10 | 58.2° | 60.0° |
| CAF | CAG | CAH | H11 | 62.5° | 60.0° |
| CAG | CAH | N9 | C8 | 93.8° | 90.0° |
| CAH | CAG | CAF | CAD | 61.8° | 180.0° |
| CAG | CAH | N9 | C4 | 86.8° | 90.0° |
| CAG | CAH | N9 | H10 | 119.7° | 120.0° |
| CAG | CAH | N9 | H11 | 119.7° | 120.0° |
| CAH | CAG | CAF | H6 | 178.1° | 60.0° |
| CAH | CAG | CAF | H7 | 58.3° | 60.0° |
| CAH | CAG | H8 | H9 | 118.6° | 120.0° |
| CAG | CAH | H10 | H11 | 121.1° | 120.0° |
| CAB | C8 | N9 | C4 | 179.5° | 180.0° |
| CAB | C8 | N9 | CAH | 0.1° | 0.0° |
| C8 | CAB | H3 | H4 | 120.0° | 120.0° |
| C8 | CAB | H3 | H5 | 120.0° | 120.1° |
| C8 | CAB | H4 | H5 | 120.0° | 120.0° |
| C8 | N9 | C4 | N3 | 179.5° | 180.0° |
| C8 | N9 | C4 | CAH | 179.6° | 180.0° |
| N9 | C8 | CAB | H3 | 180.0° | 90.0° |
| N9 | C8 | CAB | H4 | 60.1° | 150.0° |
| N9 | C8 | CAB | H5 | 60.0° | 30.0° |
| C8 | N9 | CAH | H10 | 25.9° | 150.0° |
| C8 | N9 | CAH | H11 | 146.6° | 30.0° |
| C2 | N3 | C4 | N9 | 179.3° | 180.0° |
| CAF | CAD | CAA | H2 | 136.4° | 94.1° |
| CAD | CAF | H6 | H7 | 119.6° | 120.0° |
| CAD | CAF | CAG | H8 | 177.7° | 60.0° |
| CAD | CAF | CAG | H9 | 58.7° | 60.0° |
| N3 | C4 | N9 | CAH | 0.9° | 0.1° |
| C4 | N3 | C2 | H1 | 179.8° | 180.0° |
| C4 | N9 | CAH | H10 | 153.6° | 30.1° |
| C4 | N9 | CAH | H11 | 32.9° | 150.0° |
| N9 | CAH | CAG | H8 | 61.6° | 60.0° |
| N9 | CAH | CAG | H9 | 57.4° | 60.0° |
| N9 | CAH | H10 | H11 | 121.0° | 120.0° |
| CAA | CAD | CAF | H6 | 48.6° | 159.5° |
| CAA | CAD | CAF | H7 | 168.3° | 39.5° |
| H3 | CAB | H4 | H5 | 120.0° | 119.9° |
| H6 | CAF | CAG | H8 | 57.6° | 180.0° |
| H6 | CAF | CAG | H9 | 61.5° | 60.0° |
| H7 | CAF | CAG | H8 | 62.1° | 60.0° |
| H7 | CAF | CAG | H9 | 178.8° | 180.0° |
| H8 | CAG | CAH | H10 | 178.7° | 180.0° |
| H8 | CAG | CAH | H11 | 58.0° | 60.0° |
| H9 | CAG | CAH | H10 | 62.2° | 60.0° |
| H9 | CAG | CAH | H11 | 177.1° | 180.0° |
