ZYU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAO | CAN | sing | 1.53Å | 1.52Å | |
| CAO | N6 | sing | 1.47Å | 1.46Å | |
| CAN | OAL | sing | 1.43Å | 1.44Å | |
| OAL | CAK | sing | 1.43Å | 1.44Å | |
| CAK | CAP | sing | 1.53Å | 1.52Å | |
| CAP | N6 | sing | 1.47Å | 1.46Å | |
| C6 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.38Å | |
| N1 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.37Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.32Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.32Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.32Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| CAO | HAO1 | sing | 1.09Å | 1.10Å | |
| CAO | HAO2 | sing | 1.09Å | 1.10Å | |
| CAN | HAN1 | sing | 1.09Å | 1.10Å | |
| CAN | HAN2 | sing | 1.09Å | 1.10Å | |
| CAK | HAK1 | sing | 1.09Å | 1.10Å | |
| CAK | HAK2 | sing | 1.09Å | 1.10Å | |
| CAP | HAP1 | sing | 1.09Å | 1.10Å | |
| CAP | HAP2 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAN | CAO | N6 | 109.0° | 109.3° |
| CAO | CAN | OAL | 114.6° | 109.3° |
| CAN | CAO | HAO1 | 109.6° | 109.5° |
| CAN | CAO | HAO2 | 109.7° | 109.5° |
| CAO | CAN | HAN1 | 107.8° | 109.5° |
| CAO | CAN | HAN2 | 106.6° | 109.5° |
| CAO | N6 | CAP | 111.5° | 110.7° |
| CAO | N6 | C6 | 125.1° | 111.0° |
| N6 | CAO | HAO1 | 109.6° | 109.5° |
| N6 | CAO | HAO2 | 109.7° | 109.5° |
| CAN | OAL | CAK | 103.7° | 113.8° |
| OAL | CAN | HAN1 | 107.8° | 109.5° |
| OAL | CAN | HAN2 | 106.6° | 109.5° |
| OAL | CAK | CAP | 113.9° | 109.3° |
| OAL | CAK | HAK1 | 108.0° | 109.4° |
| OAL | CAK | HAK2 | 107.0° | 109.5° |
| CAK | CAP | N6 | 109.4° | 109.3° |
| CAP | CAK | HAK1 | 108.0° | 109.5° |
| CAP | CAK | HAK2 | 107.0° | 109.5° |
| CAK | CAP | HAP1 | 109.5° | 109.5° |
| CAK | CAP | HAP2 | 109.5° | 109.5° |
| CAP | N6 | C6 | 122.4° | 111.0° |
| N6 | CAP | HAP1 | 109.5° | 109.5° |
| N6 | CAP | HAP2 | 109.5° | 109.5° |
| N1 | C6 | C5 | 119.6° | 118.5° |
| N1 | C6 | N6 | 121.8° | 120.7° |
| C6 | N1 | C2 | 120.0° | 121.2° |
| C5 | C6 | N6 | 118.4° | 120.8° |
| C6 | C5 | C4 | 118.7° | 118.2° |
| C6 | C5 | N7 | 133.5° | 134.7° |
| N1 | C2 | N3 | 121.7° | 122.4° |
| N1 | C2 | H2 | 119.1° | 118.8° |
| C2 | N3 | C4 | 120.9° | 120.7° |
| N3 | C2 | H2 | 119.1° | 118.8° |
| N3 | C4 | C5 | 119.1° | 119.0° |
| N3 | C4 | N9 | 134.0° | 134.9° |
| C5 | C4 | N9 | 106.9° | 106.0° |
| C4 | C5 | N7 | 107.8° | 107.1° |
| C4 | N9 | C8 | 108.3° | 107.4° |
| C4 | N9 | H9 | 125.8° | 126.3° |
| C5 | N7 | C8 | 108.0° | 109.5° |
| N7 | C8 | N9 | 108.9° | 110.0° |
| N7 | C8 | H8 | 125.5° | 125.0° |
| C8 | N9 | H9 | 125.8° | 126.3° |
| N9 | C8 | H8 | 125.5° | 125.0° |
| HAO1 | CAO | HAO2 | 109.1° | 109.5° |
| HAN1 | CAN | HAN2 | 113.6° | 109.5° |
| HAK1 | CAK | HAK2 | 113.0° | 109.6° |
| HAP1 | CAP | HAP2 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAN | CAO | N6 | HAO1 | 120.0° | 119.9° |
| CAN | CAO | N6 | HAO2 | 120.1° | 119.9° |
| CAO | CAN | OAL | HAN1 | 120.0° | 119.9° |
| CAO | CAN | OAL | HAN2 | 117.7° | 119.9° |
| CAO | CAN | OAL | CAK | 61.0° | 58.6° |
| CAN | CAO | N6 | CAP | 52.6° | 58.6° |
| CAN | CAO | N6 | C6 | 138.0° | 177.6° |
| CAN | CAO | HAO1 | HAO2 | 120.1° | 120.1° |
| CAO | CAN | HAN1 | HAN2 | 117.9° | 120.1° |
| N6 | CAO | CAN | OAL | 59.3° | 56.8° |
| CAO | N6 | CAP | CAK | 53.0° | 58.6° |
| CAO | N6 | CAP | C6 | 169.7° | 123.8° |
| CAO | N6 | C6 | N1 | 0.1° | 0.1° |
| CAO | N6 | C6 | C5 | 174.5° | 179.7° |
| N6 | CAO | HAO1 | HAO2 | 120.2° | 120.1° |
| N6 | CAO | CAN | HAN1 | 60.7° | 63.1° |
| N6 | CAO | CAN | HAN2 | 177.0° | 176.8° |
| CAO | N6 | CAP | HAP1 | 173.1° | 178.5° |
| CAO | N6 | CAP | HAP2 | 67.0° | 61.3° |
| CAN | OAL | CAK | CAP | 60.7° | 58.6° |
| OAL | CAN | CAO | HAO1 | 60.7° | 63.1° |
| OAL | CAN | CAO | HAO2 | 179.4° | 176.8° |
| OAL | CAN | HAN1 | HAN2 | 117.9° | 120.1° |
| CAN | OAL | CAK | HAK1 | 59.3° | 61.3° |
| CAN | OAL | CAK | HAK2 | 178.7° | 178.6° |
| OAL | CAK | CAP | HAK1 | 120.0° | 119.9° |
| OAL | CAK | CAP | HAK2 | 118.1° | 120.0° |
| OAL | CAK | CAP | N6 | 59.4° | 56.8° |
| CAK | OAL | CAN | HAN1 | 59.0° | 61.3° |
| CAK | OAL | CAN | HAN2 | 178.7° | 178.6° |
| OAL | CAK | HAK1 | HAK2 | 118.2° | 120.1° |
| OAL | CAK | CAP | HAP1 | 179.4° | 176.8° |
| OAL | CAK | CAP | HAP2 | 60.6° | 63.1° |
| CAK | CAP | N6 | HAP1 | 120.0° | 119.9° |
| CAK | CAP | N6 | HAP2 | 120.0° | 119.9° |
| CAK | CAP | N6 | C6 | 137.3° | 177.6° |
| CAP | CAK | HAK1 | HAK2 | 118.2° | 120.1° |
| CAK | CAP | HAP1 | HAP2 | 120.0° | 120.0° |
| CAP | N6 | C6 | N1 | 168.3° | 123.6° |
| CAP | N6 | C6 | C5 | 6.2° | 56.6° |
| CAP | N6 | CAO | HAO1 | 67.4° | 61.4° |
| CAP | N6 | CAO | HAO2 | 172.8° | 178.5° |
| N6 | CAP | CAK | HAK1 | 60.6° | 63.1° |
| N6 | CAP | CAK | HAK2 | 177.5° | 176.8° |
| N6 | CAP | HAP1 | HAP2 | 120.0° | 120.1° |
| N1 | C6 | C5 | N6 | 174.7° | 179.8° |
| C6 | N1 | C2 | N3 | 2.6° | 0.0° |
| N1 | C6 | C5 | C4 | 3.0° | 0.0° |
| N1 | C6 | C5 | N7 | 178.4° | 180.0° |
| C6 | N1 | C2 | H2 | 177.4° | 180.0° |
| C5 | C6 | N1 | C2 | 3.8° | 0.0° |
| C6 | C5 | C4 | N3 | 1.1° | 0.0° |
| C6 | C5 | C4 | N7 | 178.9° | 180.0° |
| C6 | C5 | C4 | N9 | 178.9° | 180.0° |
| C6 | C5 | N7 | C8 | 178.6° | 180.0° |
| N6 | C6 | N1 | C2 | 178.3° | 179.8° |
| N6 | C6 | C5 | C4 | 177.7° | 179.8° |
| N6 | C6 | C5 | N7 | 3.7° | 0.2° |
| C6 | N6 | CAO | HAO1 | 102.0° | 62.5° |
| C6 | N6 | CAO | HAO2 | 17.9° | 57.6° |
| C6 | N6 | CAP | HAP1 | 17.2° | 57.6° |
| C6 | N6 | CAP | HAP2 | 102.7° | 62.5° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.6° | 0.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | N9 | 179.9° | 180.0° |
| N3 | C4 | C5 | N9 | 180.0° | 180.0° |
| N3 | C4 | C5 | N7 | 180.0° | 180.0° |
| N3 | C4 | N9 | C8 | 180.0° | 180.0° |
| C4 | N3 | C2 | H2 | 179.3° | 180.0° |
| N3 | C4 | N9 | H9 | 0.0° | 0.0° |
| C4 | C5 | N7 | C8 | 0.1° | 0.0° |
| C5 | C4 | N9 | C8 | 0.0° | 0.0° |
| C5 | C4 | N9 | H9 | 180.0° | 180.0° |
| N9 | C4 | C5 | N7 | 0.0° | 0.0° |
| C4 | N9 | C8 | N7 | 0.1° | 0.0° |
| C4 | N9 | C8 | H9 | 180.0° | 180.0° |
| C4 | N9 | C8 | H8 | 179.9° | 180.0° |
| C5 | N7 | C8 | N9 | 0.1° | 0.1° |
| C5 | N7 | C8 | H8 | 179.9° | 180.0° |
| N7 | C8 | N9 | H8 | 180.0° | 179.9° |
| N7 | C8 | N9 | H9 | 179.9° | 179.9° |
| HAO1 | CAO | CAN | HAN1 | 179.3° | 176.9° |
| HAO1 | CAO | CAN | HAN2 | 56.9° | 56.8° |
| HAO2 | CAO | CAN | HAN1 | 59.5° | 56.8° |
| HAO2 | CAO | CAN | HAN2 | 62.9° | 63.3° |
| HAK1 | CAK | CAP | HAP1 | 59.4° | 56.9° |
| HAK1 | CAK | CAP | HAP2 | 179.4° | 177.0° |
| HAK2 | CAK | CAP | HAP1 | 62.5° | 63.2° |
| HAK2 | CAK | CAP | HAP2 | 57.4° | 56.8° |
| H9 | N9 | C8 | H8 | 0.0° | 0.0° |
