JY5
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 | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| OAT | CAS | sing | 1.43Å | 1.43Å | |
| N1 | C2 | sing | 1.32Å | 1.40Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.31Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.32Å | Aromatic |
| C8 | CAQ | sing | 1.43Å | 1.43Å | |
| C8 | N9 | sing | 1.37Å | 1.34Å | Aromatic |
| OAP | CAO | sing | 1.43Å | 1.45Å | |
| OAP | CAK | sing | 1.43Å | 1.45Å | |
| CAQ | CAR | trip | 1.17Å | 1.22Å | |
| N9 | CAK | sing | 1.46Å | 1.49Å | |
| CAR | CAS | sing | 1.47Å | 1.47Å | |
| CAO | CAN | sing | 1.53Å | 1.53Å | |
| CAK | CAL | sing | 1.53Å | 1.53Å | |
| CAN | CAM | sing | 1.53Å | 1.52Å | |
| CAL | CAM | sing | 1.53Å | 1.52Å | |
| CAS | H1 | sing | 1.09Å | 1.10Å | |
| CAS | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| CAK | H4 | sing | 1.09Å | 1.10Å | |
| CAL | H5 | sing | 1.09Å | 1.10Å | |
| CAL | H6 | sing | 1.09Å | 1.10Å | |
| CAM | H7 | sing | 1.09Å | 1.10Å | |
| CAM | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| CAN | H10 | sing | 1.09Å | 1.10Å | |
| CAO | H11 | sing | 1.09Å | 1.10Å | |
| CAO | H12 | sing | 1.09Å | 1.10Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å | |
| OAT | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | N1 | 120.5° | 120.8° |
| N6 | C6 | C5 | 121.4° | 120.8° |
| C6 | N6 | H13 | 109.5° | 119.9° |
| C6 | N6 | H14 | 109.5° | 120.0° |
| N1 | C6 | C5 | 118.1° | 118.5° |
| C6 | N1 | C2 | 119.3° | 121.2° |
| C6 | C5 | N7 | 133.9° | 134.4° |
| C6 | C5 | C4 | 119.2° | 118.1° |
| OAT | CAS | CAR | 109.8° | 109.5° |
| OAT | CAS | H1 | 109.4° | 109.5° |
| OAT | CAS | H2 | 109.4° | 109.5° |
| CAS | OAT | H15 | 109.5° | 114.0° |
| N1 | C2 | N3 | 121.3° | 122.5° |
| N1 | C2 | H3 | 119.4° | 118.7° |
| N7 | C5 | C4 | 106.9° | 107.4° |
| C5 | N7 | C8 | 108.4° | 109.4° |
| C5 | C4 | N3 | 121.5° | 119.1° |
| C5 | C4 | N9 | 107.7° | 106.2° |
| N7 | C8 | CAQ | 124.3° | 125.2° |
| N7 | C8 | N9 | 108.9° | 109.6° |
| C2 | N3 | C4 | 120.6° | 120.7° |
| N3 | C2 | H3 | 119.4° | 118.8° |
| N3 | C4 | N9 | 130.7° | 134.7° |
| C4 | N9 | C8 | 108.1° | 107.3° |
| C4 | N9 | CAK | 121.9° | 126.3° |
| CAQ | C8 | N9 | 126.8° | 125.2° |
| C8 | CAQ | CAR | 179.5° | 180.0° |
| C8 | N9 | CAK | 129.9° | 126.4° |
| CAO | OAP | CAK | 111.9° | 114.1° |
| OAP | CAO | CAN | 111.0° | 109.4° |
| OAP | CAO | H11 | 109.1° | 109.4° |
| OAP | CAO | H12 | 109.1° | 109.5° |
| OAP | CAK | N9 | 109.9° | 109.4° |
| OAP | CAK | CAL | 110.2° | 109.4° |
| OAP | CAK | H4 | 109.3° | 109.5° |
| CAQ | CAR | CAS | 179.8° | 180.0° |
| N9 | CAK | CAL | 110.5° | 109.5° |
| N9 | CAK | H4 | 108.8° | 109.5° |
| CAR | CAS | H1 | 109.4° | 109.4° |
| CAR | CAS | H2 | 109.4° | 109.5° |
| CAO | CAN | CAM | 107.7° | 109.2° |
| CAO | CAN | H9 | 109.9° | 109.5° |
| CAO | CAN | H10 | 109.9° | 109.5° |
| CAN | CAO | H11 | 109.1° | 109.5° |
| CAN | CAO | H12 | 109.1° | 109.5° |
| CAK | CAL | CAM | 109.1° | 109.2° |
| CAL | CAK | H4 | 108.2° | 109.5° |
| CAK | CAL | H5 | 109.6° | 109.5° |
| CAK | CAL | H6 | 109.6° | 109.5° |
| CAN | CAM | CAL | 108.2° | 109.0° |
| CAN | CAM | H7 | 109.8° | 109.5° |
| CAN | CAM | H8 | 109.8° | 109.6° |
| CAM | CAN | H9 | 109.9° | 109.5° |
| CAM | CAN | H10 | 109.9° | 109.5° |
| CAM | CAL | H5 | 109.6° | 109.5° |
| CAM | CAL | H6 | 109.6° | 109.5° |
| CAL | CAM | H7 | 109.8° | 109.6° |
| CAL | CAM | H8 | 109.8° | 109.6° |
| H1 | CAS | H2 | 109.5° | 109.5° |
| H5 | CAL | H6 | 109.5° | 109.6° |
| H7 | CAM | H8 | 109.5° | 109.5° |
| H9 | CAN | H10 | 109.5° | 109.5° |
| H11 | CAO | H12 | 109.5° | 109.5° |
| H13 | N6 | H14 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C6 | N1 | C5 | 179.9° | 179.5° |
| N6 | C6 | N1 | C2 | 179.9° | 180.0° |
| N6 | C6 | C5 | N7 | 0.2° | 0.4° |
| N6 | C6 | C5 | C4 | 180.0° | 179.8° |
| C6 | N6 | H13 | H14 | 120.0° | 180.0° |
| N1 | C6 | C5 | N7 | 179.9° | 179.9° |
| N1 | C6 | C5 | C4 | 0.1° | 0.7° |
| C6 | N1 | C2 | N3 | 0.3° | 0.0° |
| C6 | N1 | C2 | H3 | 179.7° | 179.7° |
| N1 | C6 | N6 | H13 | 0.0° | 0.0° |
| N1 | C6 | N6 | H14 | 120.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.2° | 0.5° |
| C6 | C5 | N7 | C4 | 179.8° | 179.4° |
| C6 | C5 | N7 | C8 | 179.7° | 179.4° |
| C6 | C5 | C4 | N3 | 0.2° | 0.5° |
| C6 | C5 | C4 | N9 | 180.0° | 179.5° |
| C5 | C6 | N6 | H13 | 179.9° | 179.4° |
| C5 | C6 | N6 | H14 | 60.1° | 0.5° |
| OAT | CAS | CAR | CAQ | 135.3° | 76.2° |
| OAT | CAS | CAR | H1 | 120.0° | 120.0° |
| OAT | CAS | CAR | H2 | 120.0° | 120.1° |
| OAT | CAS | H1 | H2 | 119.9° | 120.1° |
| N1 | C2 | N3 | H3 | 180.0° | 179.6° |
| N1 | C2 | N3 | C4 | 0.4° | 0.3° |
| N7 | C5 | C4 | N3 | 179.9° | 180.0° |
| N7 | C5 | C4 | N9 | 0.2° | 0.1° |
| C5 | N7 | C8 | CAQ | 179.9° | 180.0° |
| C5 | N7 | C8 | N9 | 0.4° | 0.0° |
| C4 | C5 | N7 | C8 | 0.1° | 0.1° |
| C5 | C4 | N3 | C2 | 0.4° | 0.0° |
| C5 | C4 | N3 | N9 | 179.7° | 179.9° |
| C5 | C4 | N9 | C8 | 0.4° | 0.1° |
| C5 | C4 | N9 | CAK | 179.4° | 180.0° |
| N7 | C8 | N9 | C4 | 0.5° | 0.0° |
| N7 | C8 | CAQ | N9 | 179.5° | 180.0° |
| N7 | C8 | CAQ | CAR | 4.7° | 129.4° |
| N7 | C8 | N9 | CAK | 179.4° | 180.0° |
| C2 | N3 | C4 | N9 | 179.9° | 180.0° |
| N3 | C4 | N9 | C8 | 179.9° | 180.0° |
| N3 | C4 | N9 | CAK | 0.9° | 0.0° |
| C4 | N3 | C2 | H3 | 179.6° | 179.9° |
| C4 | N9 | C8 | CAQ | 180.0° | 180.0° |
| C4 | N9 | C8 | CAK | 178.9° | 180.0° |
| C4 | N9 | CAK | OAP | 134.5° | 135.1° |
| C4 | N9 | CAK | CAL | 103.8° | 105.0° |
| C4 | N9 | CAK | H4 | 14.9° | 15.1° |
| CAQ | C8 | N9 | CAK | 1.1° | 0.0° |
| C8 | CAQ | CAR | CAS | 162.8° | 173.2° |
| C8 | N9 | CAK | OAP | 44.2° | 44.9° |
| N9 | C8 | CAQ | CAR | 175.8° | 50.6° |
| C8 | N9 | CAK | CAL | 77.5° | 75.0° |
| C8 | N9 | CAK | H4 | 163.9° | 165.0° |
| CAO | OAP | CAK | N9 | 179.7° | 178.9° |
| OAP | CAO | CAN | H11 | 120.2° | 119.9° |
| OAP | CAO | CAN | H12 | 120.2° | 120.0° |
| CAO | OAP | CAK | CAL | 58.4° | 61.2° |
| OAP | CAO | CAN | CAM | 60.1° | 57.6° |
| CAO | OAP | CAK | H4 | 60.3° | 58.8° |
| OAP | CAO | CAN | H9 | 59.6° | 177.5° |
| OAP | CAO | CAN | H10 | 179.8° | 62.3° |
| OAP | CAO | H11 | H12 | 119.3° | 120.0° |
| OAP | CAK | N9 | CAL | 121.7° | 119.9° |
| OAP | CAK | N9 | H4 | 119.6° | 120.1° |
| CAK | OAP | CAO | CAN | 59.9° | 61.1° |
| OAP | CAK | CAL | H4 | 119.4° | 120.0° |
| OAP | CAK | CAL | CAM | 58.5° | 57.7° |
| OAP | CAK | CAL | H5 | 178.4° | 177.5° |
| OAP | CAK | CAL | H6 | 61.4° | 62.3° |
| CAK | OAP | CAO | H11 | 179.9° | 58.8° |
| CAK | OAP | CAO | H12 | 60.4° | 178.8° |
| CAQ | CAR | CAS | H1 | 104.6° | 43.8° |
| CAQ | CAR | CAS | H2 | 15.3° | 163.8° |
| N9 | CAK | CAL | H4 | 119.0° | 120.1° |
| N9 | CAK | CAL | CAM | 179.9° | 177.6° |
| N9 | CAK | CAL | H5 | 60.0° | 62.5° |
| N9 | CAK | CAL | H6 | 60.1° | 57.6° |
| CAR | CAS | H1 | H2 | 119.9° | 120.0° |
| CAR | CAS | OAT | H15 | 180.0° | 180.0° |
| CAO | CAN | CAM | H9 | 119.7° | 120.0° |
| CAO | CAN | CAM | H10 | 119.7° | 120.0° |
| CAO | CAN | CAM | CAL | 60.1° | 57.0° |
| CAO | CAN | CAM | H7 | 179.9° | 62.9° |
| CAO | CAN | CAM | H8 | 59.7° | 176.9° |
| CAO | CAN | H9 | H10 | 120.8° | 120.1° |
| CAN | CAO | H11 | H12 | 119.3° | 120.1° |
| CAK | CAL | CAM | CAN | 60.0° | 57.0° |
| CAK | CAL | CAM | H5 | 119.9° | 119.9° |
| CAK | CAL | CAM | H6 | 119.9° | 120.0° |
| CAK | CAL | H5 | H6 | 120.2° | 120.2° |
| CAK | CAL | CAM | H7 | 179.8° | 62.8° |
| CAK | CAL | CAM | H8 | 59.8° | 177.0° |
| CAN | CAM | CAL | H7 | 119.8° | 119.9° |
| CAN | CAM | CAL | H8 | 119.8° | 119.9° |
| CAN | CAM | CAL | H5 | 179.9° | 176.9° |
| CAN | CAM | CAL | H6 | 59.9° | 62.9° |
| CAN | CAM | H7 | H8 | 120.6° | 120.2° |
| CAM | CAN | H9 | H10 | 120.8° | 120.1° |
| CAM | CAN | CAO | H11 | 179.7° | 62.3° |
| CAM | CAN | CAO | H12 | 60.2° | 177.6° |
| CAM | CAL | CAK | H4 | 60.9° | 62.3° |
| CAM | CAL | H5 | H6 | 120.2° | 120.2° |
| CAL | CAM | H7 | H8 | 120.6° | 120.2° |
| CAL | CAM | CAN | H9 | 59.7° | 176.9° |
| CAL | CAM | CAN | H10 | 179.8° | 63.0° |
| H1 | CAS | OAT | H15 | 60.0° | 60.0° |
| H2 | CAS | OAT | H15 | 59.9° | 60.0° |
| H4 | CAK | CAL | H5 | 59.0° | 57.5° |
| H4 | CAK | CAL | H6 | 179.1° | 177.7° |
| H5 | CAL | CAM | H7 | 60.3° | 57.0° |
| H5 | CAL | CAM | H8 | 60.2° | 63.2° |
| H6 | CAL | CAM | H7 | 59.9° | 177.2° |
| H6 | CAL | CAM | H8 | 179.7° | 57.0° |
| H7 | CAM | CAN | H9 | 60.1° | 57.1° |
| H7 | CAM | CAN | H10 | 60.4° | 177.2° |
| H8 | CAM | CAN | H9 | 179.5° | 63.2° |
| H8 | CAM | CAN | H10 | 60.0° | 56.9° |
| H9 | CAN | CAO | H11 | 60.6° | 57.6° |
| H9 | CAN | CAO | H12 | 179.9° | 62.5° |
| H10 | CAN | CAO | H11 | 60.0° | 177.7° |
| H10 | CAN | CAO | H12 | 59.6° | 57.6° |
