A1A05
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| PAS | OAU | sing | 1.61Å | 1.66Å | |
| PAS | OAV | doub | 1.48Å | 1.49Å | |
| PAS | OAW | sing | 1.61Å | 1.49Å | |
| PAS | CAR | sing | 1.82Å | 1.81Å | |
| PAT | CAR | sing | 1.82Å | 1.82Å | |
| CAR | NAJ | sing | 1.47Å | 1.46Å | |
| PAT | OAX | sing | 1.61Å | 1.59Å | |
| PAT | OAZ | sing | 1.61Å | 1.48Å | |
| PAT | OAY | doub | 1.48Å | 1.48Å | |
| C4 | NAJ | sing | 1.38Å | 1.34Å | |
| C4 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.35Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.39Å | Aromatic |
| C2 | N1 | doub | 1.31Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.34Å | 1.35Å | Aromatic |
| C6 | SAE | sing | 1.76Å | 1.66Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.35Å | Aromatic |
| CAD | SAE | sing | 1.75Å | 1.62Å | Aromatic |
| C5 | CAC | sing | 1.45Å | 1.37Å | Aromatic |
| CAD | CAC | doub | 1.33Å | 1.33Å | Aromatic |
| CAD | CAK | sing | 1.48Å | 1.35Å | |
| CAK | CAP | sing | 1.40Å | 1.40Å | Aromatic |
| CAK | CAL | doub | 1.40Å | 1.39Å | Aromatic |
| CAP | CAO | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAN | CAM | doub | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAN | sing | 1.51Å | 1.41Å | |
| CBA | CAQ | sing | 1.53Å | 1.50Å | |
| CAQ | CBB | sing | 1.53Å | 1.50Å | |
| CBA | FBC | sing | 1.40Å | 1.32Å | |
| CBA | FBD | sing | 1.40Å | 1.07Å | |
| CBA | CBB | sing | 1.53Å | 1.45Å | |
| OAU | H1 | sing | 0.97Å | 0.95Å | |
| OAW | H3 | sing | 0.97Å | 0.95Å | |
| CAR | HAR | sing | 1.09Å | 1.10Å | |
| OAX | H4 | sing | 0.97Å | 0.95Å | |
| OAZ | H5 | sing | 0.97Å | 0.95Å | |
| NAJ | HAJ | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| CBB | HBB | sing | 1.09Å | 1.10Å | |
| CBB | H2L | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAU | PAS | OAV | 113.4° | 109.5° |
| OAU | PAS | OAW | 108.5° | 109.4° |
| OAU | PAS | CAR | 100.6° | 109.5° |
| PAS | OAU | H1 | 109.5° | 114.0° |
| OAV | PAS | OAW | 117.9° | 109.5° |
| OAV | PAS | CAR | 104.8° | 109.4° |
| OAW | PAS | CAR | 110.1° | 109.5° |
| PAS | OAW | H3 | 109.5° | 114.1° |
| PAS | CAR | PAT | 112.5° | 109.5° |
| PAS | CAR | NAJ | 104.3° | 109.5° |
| PAS | CAR | HAR | 108.9° | 109.5° |
| PAT | CAR | NAJ | 108.6° | 109.5° |
| CAR | PAT | OAX | 99.7° | 109.5° |
| CAR | PAT | OAZ | 109.7° | 109.5° |
| CAR | PAT | OAY | 110.6° | 109.5° |
| PAT | CAR | HAR | 108.8° | 109.5° |
| CAR | NAJ | C4 | 123.1° | 120.0° |
| NAJ | CAR | HAR | 113.7° | 109.5° |
| CAR | NAJ | HAJ | 106.0° | 120.0° |
| OAX | PAT | OAZ | 108.1° | 109.5° |
| OAX | PAT | OAY | 108.0° | 109.5° |
| PAT | OAX | H4 | 109.5° | 114.0° |
| OAZ | PAT | OAY | 118.9° | 109.4° |
| PAT | OAZ | H5 | 109.5° | 114.0° |
| NAJ | C4 | N3 | 121.5° | 120.5° |
| NAJ | C4 | C5 | 115.3° | 120.5° |
| C4 | NAJ | HAJ | 105.9° | 120.0° |
| N3 | C4 | C5 | 123.2° | 118.9° |
| C4 | N3 | C2 | 119.0° | 121.2° |
| C4 | C5 | C6 | 117.9° | 117.5° |
| C4 | C5 | CAC | 128.8° | 130.3° |
| N3 | C2 | N1 | 117.5° | 122.3° |
| N3 | C2 | H2 | 121.2° | 118.9° |
| C2 | N1 | C6 | 120.6° | 121.0° |
| N1 | C2 | H2 | 121.2° | 118.9° |
| N1 | C6 | SAE | 131.2° | 131.1° |
| N1 | C6 | C5 | 121.7° | 119.1° |
| SAE | C6 | C5 | 107.0° | 109.8° |
| C6 | SAE | CAD | 96.8° | 92.2° |
| C6 | C5 | CAC | 113.2° | 112.2° |
| SAE | CAD | CAC | 108.6° | 111.2° |
| SAE | CAD | CAK | 125.0° | 124.4° |
| C5 | CAC | CAD | 114.4° | 114.6° |
| C5 | CAC | HAC | 122.8° | 122.7° |
| CAC | CAD | CAK | 126.4° | 124.4° |
| CAD | CAC | HAC | 122.8° | 122.7° |
| CAD | CAK | CAP | 118.9° | 120.1° |
| CAD | CAK | CAL | 123.0° | 120.1° |
| CAP | CAK | CAL | 118.0° | 119.7° |
| CAK | CAP | CAO | 122.9° | 119.8° |
| CAK | CAP | HAP | 118.5° | 120.1° |
| CAK | CAL | CAM | 119.3° | 119.8° |
| CAK | CAL | HAL | 120.3° | 120.1° |
| CAP | CAO | CAN | 118.8° | 120.1° |
| CAO | CAP | HAP | 118.5° | 120.1° |
| CAP | CAO | HAO | 120.6° | 119.9° |
| CAO | CAN | CAM | 119.0° | 120.3° |
| CAO | CAN | CAQ | 123.6° | 119.8° |
| CAN | CAO | HAO | 120.6° | 120.0° |
| CAL | CAM | CAN | 122.0° | 120.2° |
| CAM | CAL | HAL | 120.4° | 120.1° |
| CAL | CAM | HAM | 119.0° | 119.9° |
| CAM | CAN | CAQ | 117.4° | 119.9° |
| CAN | CAM | HAM | 119.0° | 119.9° |
| CAN | CAQ | CBA | 124.6° | 117.5° |
| CAN | CAQ | CBB | 115.6° | 117.5° |
| CAN | CAQ | HAQ | 116.2° | 115.5° |
| CBA | CAQ | CBB | 57.8° | 60.0° |
| CAQ | CBA | FBC | 120.3° | 117.5° |
| CAQ | CBA | FBD | 117.3° | 117.5° |
| CAQ | CBA | CBB | 61.0° | 60.0° |
| CBA | CAQ | HAQ | 114.5° | 117.5° |
| CAQ | CBB | CBA | 61.2° | 60.0° |
| CBB | CAQ | HAQ | 114.5° | 117.5° |
| CAQ | CBB | HBB | 119.8° | 117.5° |
| CAQ | CBB | H2L | 119.8° | 117.5° |
| FBC | CBA | FBD | 116.5° | 115.6° |
| FBC | CBA | CBB | 116.2° | 117.5° |
| FBD | CBA | CBB | 113.3° | 117.5° |
| CBA | CBB | HBB | 119.8° | 117.5° |
| CBA | CBB | H2L | 119.8° | 117.5° |
| HBB | CBB | H2L | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAU | PAS | OAV | OAW | 128.3° | 120.0° |
| OAU | PAS | OAV | CAR | 108.8° | 120.0° |
| OAU | PAS | OAW | CAR | 109.2° | 120.0° |
| OAU | PAS | CAR | PAT | 97.7° | 180.0° |
| OAU | PAS | CAR | NAJ | 144.8° | 60.0° |
| OAU | PAS | OAW | H3 | 87.5° | 60.0° |
| OAU | PAS | CAR | HAR | 23.0° | 60.0° |
| OAV | PAS | OAW | CAR | 120.2° | 120.0° |
| OAV | PAS | CAR | PAT | 144.5° | 60.0° |
| OAV | PAS | CAR | NAJ | 27.0° | 180.0° |
| OAV | PAS | OAU | H1 | 0.0° | 179.9° |
| OAV | PAS | OAW | H3 | 141.9° | 60.0° |
| OAV | PAS | CAR | HAR | 94.8° | 60.0° |
| OAW | PAS | CAR | PAT | 16.6° | 60.0° |
| OAW | PAS | CAR | NAJ | 100.9° | 60.0° |
| OAW | PAS | OAU | H1 | 133.0° | 60.1° |
| OAW | PAS | CAR | HAR | 137.4° | 180.0° |
| PAS | CAR | PAT | NAJ | 115.0° | 120.0° |
| PAS | CAR | PAT | HAR | 120.8° | 120.0° |
| PAS | CAR | NAJ | HAR | 118.5° | 120.0° |
| PAS | CAR | PAT | OAX | 118.3° | 180.0° |
| PAS | CAR | PAT | OAZ | 128.3° | 60.0° |
| PAS | CAR | PAT | OAY | 4.7° | 60.0° |
| PAS | CAR | NAJ | C4 | 111.6° | 75.0° |
| CAR | PAS | OAU | H1 | 111.4° | 59.9° |
| CAR | PAS | OAW | H3 | 21.7° | 180.0° |
| PAS | CAR | NAJ | HAJ | 10.2° | 105.0° |
| PAT | CAR | NAJ | HAR | 121.3° | 120.0° |
| CAR | PAT | OAX | OAZ | 114.6° | 120.0° |
| CAR | PAT | OAX | OAY | 115.5° | 120.0° |
| CAR | PAT | OAZ | OAY | 128.6° | 120.0° |
| PAT | CAR | NAJ | C4 | 128.2° | 165.0° |
| CAR | PAT | OAX | H4 | 115.5° | 59.9° |
| CAR | PAT | OAZ | H5 | 128.7° | 180.0° |
| PAT | CAR | NAJ | HAJ | 109.9° | 15.0° |
| NAJ | CAR | PAT | OAX | 126.8° | 60.0° |
| NAJ | CAR | PAT | OAZ | 13.4° | 180.0° |
| NAJ | CAR | PAT | OAY | 119.7° | 60.0° |
| CAR | NAJ | C4 | HAJ | 121.9° | 179.9° |
| CAR | NAJ | C4 | N3 | 2.5° | 0.1° |
| CAR | NAJ | C4 | C5 | 178.3° | 179.7° |
| OAX | PAT | OAZ | OAY | 123.5° | 120.0° |
| OAX | PAT | CAR | HAR | 2.5° | 60.0° |
| OAX | PAT | OAZ | H5 | 123.5° | 60.0° |
| OAZ | PAT | CAR | HAR | 110.9° | 60.0° |
| OAZ | PAT | OAX | H4 | 129.9° | 60.1° |
| OAY | PAT | CAR | HAR | 116.1° | 180.0° |
| OAY | PAT | OAX | H4 | 0.0° | 180.0° |
| OAY | PAT | OAZ | H5 | 0.0° | 60.0° |
| NAJ | C4 | N3 | C5 | 179.1° | 179.7° |
| NAJ | C4 | N3 | C2 | 179.2° | 179.7° |
| NAJ | C4 | C5 | C6 | 178.9° | 180.0° |
| NAJ | C4 | C5 | CAC | 0.6° | 0.0° |
| C4 | NAJ | CAR | HAR | 6.9° | 45.0° |
| C4 | N3 | C2 | N1 | 0.3° | 0.7° |
| N3 | C4 | C5 | C6 | 0.3° | 0.3° |
| N3 | C4 | C5 | CAC | 179.8° | 179.7° |
| N3 | C4 | NAJ | HAJ | 124.4° | 180.0° |
| C4 | N3 | C2 | H2 | 179.7° | 180.0° |
| C5 | C4 | N3 | C2 | 0.1° | 0.6° |
| C4 | C5 | C6 | N1 | 0.5° | 0.0° |
| C4 | C5 | C6 | SAE | 179.3° | 180.0° |
| C4 | C5 | C6 | CAC | 179.6° | 180.0° |
| C4 | C5 | CAC | CAD | 179.5° | 180.0° |
| C5 | C4 | NAJ | HAJ | 56.4° | 0.3° |
| C4 | C5 | CAC | HAC | 0.5° | 0.1° |
| N3 | C2 | N1 | H2 | 180.0° | 179.3° |
| N3 | C2 | N1 | C6 | 0.1° | 0.4° |
| C2 | N1 | C6 | SAE | 179.4° | 180.0° |
| C2 | N1 | C6 | C5 | 0.3° | 0.0° |
| N1 | C6 | SAE | C5 | 179.7° | 180.0° |
| N1 | C6 | SAE | CAD | 179.9° | 180.0° |
| N1 | C6 | C5 | CAC | 180.0° | 180.0° |
| C6 | N1 | C2 | H2 | 179.9° | 179.7° |
| SAE | C6 | C5 | CAC | 0.3° | 0.0° |
| C6 | SAE | CAD | CAC | 0.4° | 0.0° |
| C6 | SAE | CAD | CAK | 178.8° | 180.0° |
| C5 | C6 | SAE | CAD | 0.4° | 0.0° |
| C6 | C5 | CAC | CAD | 0.0° | 0.0° |
| C6 | C5 | CAC | HAC | 180.0° | 180.0° |
| SAE | CAD | CAC | C5 | 0.3° | 0.0° |
| SAE | CAD | CAC | CAK | 178.4° | 180.0° |
| SAE | CAD | CAK | CAP | 56.5° | 0.0° |
| SAE | CAD | CAK | CAL | 123.7° | 179.7° |
| SAE | CAD | CAC | HAC | 179.7° | 179.9° |
| C5 | CAC | CAD | HAC | 180.0° | 179.9° |
| C5 | CAC | CAD | CAK | 178.7° | 180.0° |
| CAC | CAD | CAK | CAP | 121.6° | 180.0° |
| CAC | CAD | CAK | CAL | 58.2° | 0.2° |
| CAD | CAK | CAP | CAL | 179.8° | 179.8° |
| CAD | CAK | CAP | CAO | 179.9° | 180.0° |
| CAD | CAK | CAL | CAM | 179.5° | 180.0° |
| CAK | CAD | CAC | HAC | 1.4° | 0.0° |
| CAD | CAK | CAP | HAP | 0.2° | 0.0° |
| CAD | CAK | CAL | HAL | 0.5° | 0.1° |
| CAK | CAP | CAO | HAP | 180.0° | 180.0° |
| CAK | CAP | CAO | CAN | 0.1° | 0.0° |
| CAP | CAK | CAL | CAM | 0.7° | 0.2° |
| CAK | CAP | CAO | HAO | 179.9° | 180.0° |
| CAP | CAK | CAL | HAL | 179.3° | 179.7° |
| CAL | CAK | CAP | CAO | 0.3° | 0.3° |
| CAK | CAL | CAM | HAL | 180.0° | 179.9° |
| CAK | CAL | CAM | CAN | 0.8° | 0.0° |
| CAL | CAK | CAP | HAP | 179.6° | 179.8° |
| CAK | CAL | CAM | HAM | 179.2° | 180.0° |
| CAP | CAO | CAN | HAO | 180.0° | 180.0° |
| CAP | CAO | CAN | CAM | 0.1° | 0.2° |
| CAP | CAO | CAN | CAQ | 180.0° | 180.0° |
| CAO | CAN | CAM | CAL | 0.3° | 0.2° |
| CAO | CAN | CAM | CAQ | 179.9° | 179.8° |
| CAO | CAN | CAQ | CBA | 17.3° | 31.9° |
| CAO | CAN | CAQ | CBB | 84.5° | 36.8° |
| CAN | CAO | CAP | HAP | 179.9° | 180.0° |
| CAO | CAN | CAM | HAM | 179.7° | 179.7° |
| CAO | CAN | CAQ | HAQ | 137.1° | 177.6° |
| CAL | CAM | CAN | HAM | 180.0° | 180.0° |
| CAL | CAM | CAN | CAQ | 179.6° | 180.0° |
| CAM | CAN | CAQ | CBA | 162.8° | 148.3° |
| CAM | CAN | CAQ | CBB | 95.6° | 143.0° |
| CAM | CAN | CAO | HAO | 179.9° | 179.7° |
| CAN | CAM | CAL | HAL | 179.2° | 179.9° |
| CAM | CAN | CAQ | HAQ | 42.8° | 2.6° |
| CAN | CAQ | CBA | CBB | 100.6° | 107.5° |
| CAN | CAQ | CBA | HAQ | 154.8° | 145.0° |
| CAN | CAQ | CBB | HAQ | 139.2° | 144.9° |
| CAN | CAQ | CBA | FBC | 4.5° | 0.0° |
| CAN | CAQ | CBA | FBD | 156.5° | 145.0° |
| CAQ | CAN | CAO | HAO | 0.0° | 0.1° |
| CAQ | CAN | CAM | HAM | 0.4° | 0.1° |
| CAN | CAQ | CBB | HBB | 6.5° | 0.0° |
| CAN | CAQ | CBB | H2L | 133.9° | 145.0° |
| CBA | CAQ | CBB | HAQ | 104.5° | 107.5° |
| CAQ | CBA | FBC | FBD | 152.2° | 145.7° |
| CAQ | CBA | FBC | CBB | 70.3° | 68.6° |
| CAQ | CBA | FBD | CBB | 68.2° | 68.6° |
| CAQ | CBA | CBB | HBB | 109.8° | 107.5° |
| CAQ | CBA | CBB | H2L | 109.8° | 107.5° |
| CAQ | CBB | HBB | H2L | 144.1° | 145.7° |
| FBC | CBA | FBD | CBB | 138.7° | 145.7° |
| FBC | CBA | CAQ | HAQ | 150.2° | 145.1° |
| FBC | CBA | CBB | HBB | 1.9° | 0.0° |
| FBC | CBA | CBB | H2L | 138.5° | 145.0° |
| FBD | CBA | CAQ | HAQ | 1.8° | 0.0° |
| FBD | CBA | CBB | HBB | 140.8° | 145.0° |
| FBD | CBA | CBB | H2L | 0.4° | 0.0° |
| CBA | CBB | HBB | H2L | 144.1° | 145.7° |
| HAR | CAR | NAJ | HAJ | 128.8° | 135.0° |
| HAP | CAP | CAO | HAO | 0.1° | 0.0° |
| HAL | CAL | CAM | HAM | 0.8° | 0.1° |
| HAQ | CAQ | CBB | HBB | 145.7° | 145.0° |
| HAQ | CAQ | CBB | H2L | 5.3° | 0.1° |
