JH5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | CAP | sing | 1.51Å | 1.43Å | |
| C2 | N4 | sing | 1.46Å | 1.48Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | CAA | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C3 | sing | 1.51Å | 1.37Å | |
| CAA | CAB | sing | 1.38Å | 1.38Å | Aromatic |
| CAB | CAC | doub | 1.38Å | 1.38Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAP | sing | 1.38Å | 1.41Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | CAN | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CAO | sing | 1.38Å | 1.41Å | Aromatic |
| CAO | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | NAQ | sing | 1.33Å | 1.33Å | Aromatic |
| CAQ | NAT | doub | 1.31Å | 1.34Å | Aromatic |
| NAQ | CAR | doub | 1.31Å | 1.32Å | Aromatic |
| NAQ | N4 | sing | 1.40Å | 1.34Å | |
| CAR | NAS | sing | 1.35Å | 1.35Å | Aromatic |
| NAS | NAT | sing | 1.40Å | 1.19Å | Aromatic |
| NAS | C3 | sing | 1.47Å | 1.52Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | HA | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CAR | HAR | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAP | C2 | N4 | 118.7° | 109.5° |
| C2 | CAP | CAK | 119.9° | 120.0° |
| C2 | CAP | CAO | 123.1° | 120.0° |
| CAP | C2 | H21C | 107.1° | 109.4° |
| CAP | C2 | H22C | 107.1° | 109.5° |
| C2 | N4 | NAQ | 123.7° | 120.0° |
| N4 | C2 | H21C | 107.1° | 109.4° |
| N4 | C2 | H22C | 107.1° | 109.5° |
| C2 | N4 | H4 | 105.8° | 120.0° |
| C5 | C4 | CAA | 119.9° | 120.0° |
| C4 | C5 | CAD | 119.9° | 120.0° |
| C4 | C5 | C3 | 119.5° | 120.0° |
| C5 | C4 | HA | 120.0° | 120.0° |
| C4 | CAA | CAB | 119.9° | 120.0° |
| CAA | C4 | HA | 120.0° | 120.0° |
| C4 | CAA | HAA | 120.1° | 120.0° |
| CAD | C5 | C3 | 120.2° | 120.0° |
| C5 | CAD | CAC | 119.4° | 120.0° |
| C5 | CAD | HAD | 120.3° | 120.0° |
| C5 | C3 | NAS | 95.5° | 109.5° |
| C5 | C3 | H31C | 112.8° | 109.5° |
| C5 | C3 | H32C | 112.8° | 109.4° |
| CAA | CAB | CAC | 120.5° | 120.0° |
| CAB | CAA | HAA | 120.0° | 120.0° |
| CAA | CAB | HAB | 119.8° | 120.0° |
| CAB | CAC | CAD | 120.4° | 120.0° |
| CAC | CAB | HAB | 119.7° | 120.0° |
| CAB | CAC | HAC | 119.8° | 120.0° |
| CAC | CAD | HAD | 120.3° | 120.0° |
| CAD | CAC | HAC | 119.8° | 120.0° |
| CAL | CAK | CAP | 122.9° | 120.0° |
| CAK | CAL | CAM | 119.1° | 120.0° |
| CAL | CAK | HAK | 118.6° | 120.0° |
| CAK | CAL | HAL | 120.5° | 120.1° |
| CAK | CAP | CAO | 117.0° | 120.0° |
| CAP | CAK | HAK | 118.6° | 120.0° |
| CAL | CAM | CAN | 119.6° | 120.0° |
| CAM | CAL | HAL | 120.5° | 119.9° |
| CAL | CAM | HAM | 120.2° | 120.0° |
| CAM | CAN | CAO | 120.7° | 120.0° |
| CAN | CAM | HAM | 120.2° | 120.0° |
| CAM | CAN | HAN | 119.6° | 120.0° |
| CAN | CAO | CAP | 120.7° | 120.0° |
| CAO | CAN | HAN | 119.7° | 120.0° |
| CAN | CAO | HAO | 119.6° | 120.0° |
| CAP | CAO | HAO | 119.6° | 120.0° |
| NAQ | CAQ | NAT | 110.4° | 109.1° |
| CAQ | NAQ | CAR | 102.1° | 109.8° |
| CAQ | NAQ | N4 | 131.1° | 125.1° |
| NAQ | CAQ | HAQ | 124.8° | 125.5° |
| CAQ | NAT | NAS | 108.4° | 106.8° |
| NAT | CAQ | HAQ | 124.8° | 125.5° |
| CAR | NAQ | N4 | 126.7° | 125.1° |
| NAQ | CAR | NAS | 110.0° | 108.0° |
| NAQ | CAR | HAR | 125.0° | 126.0° |
| NAQ | N4 | H4 | 105.8° | 120.0° |
| CAR | NAS | NAT | 109.1° | 106.3° |
| CAR | NAS | C3 | 119.8° | 126.9° |
| NAS | CAR | HAR | 125.0° | 126.0° |
| NAT | NAS | C3 | 130.5° | 126.8° |
| NAS | C3 | H31C | 112.8° | 109.5° |
| NAS | C3 | H32C | 112.8° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAP | C2 | N4 | H21C | 121.3° | 119.9° |
| CAP | C2 | N4 | H22C | 121.3° | 120.0° |
| C2 | CAP | CAK | CAL | 178.1° | 180.0° |
| C2 | CAP | CAK | CAO | 177.4° | 180.0° |
| C2 | CAP | CAO | CAN | 178.1° | 180.0° |
| CAP | C2 | N4 | NAQ | 99.6° | 180.0° |
| CAP | C2 | H21C | H22C | 115.8° | 120.0° |
| CAP | C2 | N4 | H4 | 138.4° | 0.0° |
| C2 | CAP | CAK | HAK | 1.9° | 0.3° |
| C2 | CAP | CAO | HAO | 1.9° | 0.0° |
| N4 | C2 | CAP | CAK | 140.8° | 90.0° |
| N4 | C2 | CAP | CAO | 42.0° | 89.9° |
| C2 | N4 | NAQ | CAQ | 179.5° | 0.0° |
| C2 | N4 | NAQ | CAR | 2.5° | 180.0° |
| C2 | N4 | NAQ | H4 | 121.9° | 180.0° |
| N4 | C2 | H21C | H22C | 115.8° | 120.1° |
| C5 | C4 | CAA | HA | 180.0° | 179.7° |
| C4 | C5 | CAD | C3 | 173.5° | 179.9° |
| C5 | C4 | CAA | CAB | 0.8° | 0.0° |
| C4 | C5 | CAD | CAC | 2.1° | 0.1° |
| C4 | C5 | C3 | NAS | 55.6° | 90.0° |
| C5 | C4 | CAA | HAA | 179.2° | 180.0° |
| C4 | C5 | CAD | HAD | 177.9° | 180.0° |
| C4 | C5 | C3 | H31C | 62.0° | 150.0° |
| C4 | C5 | C3 | H32C | 173.3° | 30.0° |
| CAA | C4 | C5 | CAD | 1.7° | 0.1° |
| CAA | C4 | C5 | C3 | 175.3° | 180.0° |
| C4 | CAA | CAB | HAA | 180.0° | 180.0° |
| C4 | CAA | CAB | CAC | 0.2° | 0.0° |
| C4 | CAA | CAB | HAB | 179.8° | 180.0° |
| C5 | CAD | CAC | CAB | 1.5° | 0.1° |
| C5 | CAD | CAC | HAD | 180.0° | 179.9° |
| CAD | C5 | C3 | NAS | 117.9° | 90.0° |
| CAD | C5 | C4 | HA | 178.3° | 179.7° |
| CAD | C5 | C3 | H31C | 124.5° | 30.0° |
| CAD | C5 | C3 | H32C | 0.2° | 149.9° |
| C5 | CAD | CAC | HAC | 178.5° | 180.0° |
| C3 | C5 | CAD | CAC | 175.6° | 180.0° |
| C5 | C3 | NAS | CAR | 31.9° | 125.0° |
| C5 | C3 | NAS | NAT | 138.1° | 55.0° |
| C5 | C3 | NAS | H31C | 117.6° | 120.0° |
| C5 | C3 | NAS | H32C | 117.7° | 120.0° |
| C3 | C5 | C4 | HA | 4.7° | 0.3° |
| C3 | C5 | CAD | HAD | 4.4° | 0.0° |
| C5 | C3 | H31C | H32C | 126.6° | 120.0° |
| CAA | CAB | CAC | HAB | 180.0° | 180.0° |
| CAA | CAB | CAC | CAD | 0.6° | 0.1° |
| CAB | CAA | C4 | HA | 179.2° | 179.7° |
| CAA | CAB | CAC | HAC | 179.4° | 180.0° |
| CAB | CAC | CAD | HAC | 180.0° | 179.9° |
| CAC | CAB | CAA | HAA | 179.8° | 180.0° |
| CAB | CAC | CAD | HAD | 178.5° | 180.0° |
| CAD | CAC | CAB | HAB | 179.4° | 180.0° |
| CAL | CAK | CAP | HAK | 180.0° | 179.7° |
| CAK | CAL | CAM | HAL | 180.0° | 180.0° |
| CAK | CAL | CAM | CAN | 0.8° | 0.0° |
| CAL | CAK | CAP | CAO | 0.8° | NaN° |
| CAK | CAL | CAM | HAM | 179.2° | 179.9° |
| CAP | CAK | CAL | CAM | 0.8° | 0.0° |
| CAK | CAP | CAO | CAN | 0.8° | 0.0° |
| CAK | CAP | C2 | H21C | 19.5° | 150.1° |
| CAK | CAP | C2 | H22C | 97.9° | 30.0° |
| CAP | CAK | CAL | HAL | 179.2° | 180.0° |
| CAK | CAP | CAO | HAO | 179.2° | 180.0° |
| CAL | CAM | CAN | HAM | 180.0° | 179.9° |
| CAL | CAM | CAN | CAO | 0.9° | 0.0° |
| CAM | CAL | CAK | HAK | 179.3° | 179.7° |
| CAL | CAM | CAN | HAN | 179.1° | 180.0° |
| CAM | CAN | CAO | HAN | 180.0° | 180.0° |
| CAM | CAN | CAO | CAP | 0.9° | 0.0° |
| CAN | CAM | CAL | HAL | 179.2° | 180.0° |
| CAM | CAN | CAO | HAO | 179.1° | 180.0° |
| CAN | CAO | CAP | HAO | 180.0° | 180.0° |
| CAO | CAN | CAM | HAM | 179.1° | 179.9° |
| CAO | CAP | C2 | H21C | 163.3° | 30.0° |
| CAO | CAP | C2 | H22C | 79.3° | 150.0° |
| CAO | CAP | CAK | HAK | 179.3° | 179.7° |
| CAP | CAO | CAN | HAN | 179.1° | 180.0° |
| NAQ | CAQ | NAT | HAQ | 180.0° | 179.7° |
| CAQ | NAQ | CAR | N4 | 177.7° | 180.0° |
| CAQ | NAQ | CAR | NAS | 1.0° | 0.0° |
| NAQ | CAQ | NAT | NAS | 1.2° | 0.0° |
| CAQ | NAQ | N4 | H4 | 58.6° | 180.0° |
| CAQ | NAQ | CAR | HAR | 178.9° | 180.0° |
| NAT | CAQ | NAQ | CAR | 0.0° | 0.0° |
| NAT | CAQ | NAQ | N4 | 177.5° | 180.0° |
| CAQ | NAT | NAS | CAR | 1.8° | 0.0° |
| CAQ | NAT | NAS | C3 | 172.6° | 180.0° |
| NAQ | CAR | NAS | HAR | 180.0° | 179.9° |
| NAQ | CAR | NAS | NAT | 1.9° | 0.1° |
| NAQ | CAR | NAS | C3 | 173.9° | 180.0° |
| CAR | NAQ | N4 | H4 | 124.4° | 0.0° |
| CAR | NAQ | CAQ | HAQ | 180.0° | 179.7° |
| N4 | NAQ | CAR | NAS | 178.7° | 180.0° |
| NAQ | N4 | C2 | H21C | 21.7° | 60.1° |
| NAQ | N4 | C2 | H22C | 139.1° | 60.0° |
| N4 | NAQ | CAQ | HAQ | 2.5° | 0.3° |
| N4 | NAQ | CAR | HAR | 1.3° | 0.1° |
| CAR | NAS | NAT | C3 | 170.8° | 180.0° |
| CAR | NAS | C3 | H31C | 149.5° | 5.0° |
| CAR | NAS | C3 | H32C | 85.7° | 115.0° |
| NAT | NAS | C3 | H31C | 20.4° | 175.0° |
| NAT | NAS | C3 | H32C | 104.3° | 65.0° |
| NAS | NAT | CAQ | HAQ | 178.8° | 179.7° |
| NAT | NAS | CAR | HAR | 178.1° | 180.0° |
| NAS | C3 | H31C | H32C | 126.5° | 120.0° |
| C3 | NAS | CAR | HAR | 6.1° | 0.0° |
| H21C | C2 | N4 | H4 | 100.2° | 119.9° |
| H22C | C2 | N4 | H4 | 17.1° | 120.0° |
| HA | C4 | CAA | HAA | 0.8° | 0.3° |
| HAA | CAA | CAB | HAB | 0.2° | 0.0° |
| HAD | CAD | CAC | HAC | 1.5° | 0.0° |
| HAB | CAB | CAC | HAC | 0.5° | 0.0° |
| HAK | CAK | CAL | HAL | 0.8° | 0.3° |
| HAL | CAL | CAM | HAM | 0.8° | 0.0° |
| HAM | CAM | CAN | HAN | 0.9° | 0.0° |
| HAN | CAN | CAO | HAO | 0.9° | 0.0° |
