YL2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAW | PAS | doub | 1.48Å | 1.47Å | |
| OAU | PAS | sing | 1.61Å | 1.60Å | |
| C2 | N1 | doub | 1.31Å | 1.37Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| PAS | OAV | sing | 1.61Å | 1.48Å | |
| PAS | CAR | sing | 1.82Å | 1.83Å | |
| N1 | C6 | sing | 1.34Å | 1.34Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.32Å | Aromatic |
| C6 | SAE | sing | 1.76Å | 1.67Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.35Å | Aromatic |
| SAE | CAD | sing | 1.75Å | 1.61Å | Aromatic |
| CAR | NAJ | sing | 1.47Å | 1.50Å | |
| CAR | PAT | sing | 1.82Å | 1.86Å | |
| C4 | C5 | sing | 1.42Å | 1.35Å | Aromatic |
| C4 | NAJ | sing | 1.38Å | 1.33Å | |
| C5 | CAC | sing | 1.45Å | 1.39Å | Aromatic |
| OAY | PAT | doub | 1.48Å | 1.49Å | |
| CAD | CAC | doub | 1.33Å | 1.37Å | Aromatic |
| CAD | CAK | sing | 1.48Å | 1.36Å | |
| CAP | CAO | doub | 1.38Å | 1.39Å | Aromatic |
| CAP | CAK | sing | 1.40Å | 1.40Å | Aromatic |
| PAT | OAX | sing | 1.61Å | 1.58Å | |
| PAT | OAZ | sing | 1.61Å | 1.48Å | |
| CAO | CAN | sing | 1.38Å | 1.37Å | Aromatic |
| CAK | CAL | doub | 1.40Å | 1.39Å | Aromatic |
| CAN | CAQ | sing | 1.51Å | 1.42Å | |
| CAN | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAQ | CBB | sing | 1.53Å | 1.43Å | |
| CAQ | CBA | sing | 1.53Å | 1.44Å | |
| CBB | CBA | sing | 1.53Å | 1.40Å | |
| OAU | H1 | sing | 0.97Å | 0.95Å | |
| OAV | H2 | sing | 0.97Å | 0.95Å | |
| CAR | H3 | sing | 1.09Å | 1.10Å | |
| OAX | H4 | sing | 0.97Å | 0.95Å | |
| OAZ | H5 | sing | 0.97Å | 0.95Å | |
| NAJ | H6 | sing | 0.97Å | 1.00Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| CAC | H8 | sing | 1.08Å | 1.08Å | |
| CAP | H9 | sing | 1.08Å | 1.08Å | |
| CAO | H10 | sing | 1.08Å | 1.08Å | |
| CAL | H11 | sing | 1.08Å | 1.08Å | |
| CAM | H12 | sing | 1.08Å | 1.08Å | |
| CAQ | H13 | sing | 1.09Å | 1.10Å | |
| CBA | H14 | sing | 1.09Å | 1.10Å | |
| CBA | H15 | sing | 1.09Å | 1.10Å | |
| CBB | H16 | sing | 1.09Å | 1.10Å | |
| CBB | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAW | PAS | OAU | 111.2° | 109.5° |
| OAW | PAS | OAV | 119.7° | 109.5° |
| OAW | PAS | CAR | 109.0° | 109.5° |
| OAU | PAS | OAV | 105.8° | 109.5° |
| OAU | PAS | CAR | 100.3° | 109.5° |
| PAS | OAU | H1 | 109.5° | 114.0° |
| N1 | C2 | N3 | 116.1° | 122.2° |
| C2 | N1 | C6 | 120.5° | 121.1° |
| N1 | C2 | H7 | 122.0° | 118.9° |
| C2 | N3 | C4 | 121.9° | 121.2° |
| N3 | C2 | H7 | 121.9° | 118.9° |
| OAV | PAS | CAR | 109.0° | 109.5° |
| PAS | OAV | H2 | 109.5° | 114.0° |
| PAS | CAR | NAJ | 111.0° | 109.4° |
| PAS | CAR | PAT | 109.1° | 109.5° |
| PAS | CAR | H3 | 107.1° | 109.5° |
| N1 | C6 | SAE | 128.8° | 131.1° |
| N1 | C6 | C5 | 123.2° | 119.0° |
| N3 | C4 | C5 | 122.9° | 118.9° |
| N3 | C4 | NAJ | 115.9° | 120.6° |
| SAE | C6 | C5 | 108.0° | 109.8° |
| C6 | SAE | CAD | 97.7° | 92.2° |
| C6 | C5 | C4 | 115.5° | 117.5° |
| C6 | C5 | CAC | 112.1° | 112.1° |
| SAE | CAD | CAC | 107.5° | 111.2° |
| SAE | CAD | CAK | 121.0° | 124.3° |
| NAJ | CAR | PAT | 111.6° | 109.5° |
| CAR | NAJ | C4 | 119.1° | 120.0° |
| NAJ | CAR | H3 | 111.1° | 109.5° |
| CAR | NAJ | H6 | 107.0° | 120.0° |
| CAR | PAT | OAY | 110.4° | 109.5° |
| CAR | PAT | OAX | 96.2° | 109.5° |
| CAR | PAT | OAZ | 106.0° | 109.5° |
| PAT | CAR | H3 | 106.8° | 109.5° |
| C5 | C4 | NAJ | 121.1° | 120.5° |
| C4 | C5 | CAC | 132.5° | 130.4° |
| C4 | NAJ | H6 | 107.0° | 120.0° |
| C5 | CAC | CAD | 114.7° | 114.6° |
| C5 | CAC | H8 | 122.7° | 122.7° |
| OAY | PAT | OAX | 111.2° | 109.5° |
| OAY | PAT | OAZ | 118.2° | 109.4° |
| CAC | CAD | CAK | 131.5° | 124.4° |
| CAD | CAC | H8 | 122.6° | 122.7° |
| CAD | CAK | CAP | 119.9° | 120.1° |
| CAD | CAK | CAL | 124.6° | 120.2° |
| CAO | CAP | CAK | 122.9° | 119.8° |
| CAP | CAO | CAN | 120.9° | 120.2° |
| CAO | CAP | H9 | 118.6° | 120.1° |
| CAP | CAO | H10 | 119.5° | 119.9° |
| CAP | CAK | CAL | 115.6° | 119.7° |
| CAK | CAP | H9 | 118.5° | 120.1° |
| OAX | PAT | OAZ | 112.5° | 109.4° |
| PAT | OAX | H4 | 109.5° | 114.1° |
| PAT | OAZ | H5 | 109.5° | 113.9° |
| CAO | CAN | CAQ | 117.6° | 119.8° |
| CAO | CAN | CAM | 117.4° | 120.3° |
| CAN | CAO | H10 | 119.5° | 119.9° |
| CAK | CAL | CAM | 121.6° | 119.9° |
| CAK | CAL | H11 | 119.2° | 120.0° |
| CAQ | CAN | CAM | 125.0° | 119.9° |
| CAN | CAQ | CBB | 117.1° | 117.4° |
| CAN | CAQ | CBA | 122.4° | 117.4° |
| CAN | CAQ | H13 | 115.7° | 115.6° |
| CAN | CAM | CAL | 121.6° | 120.1° |
| CAN | CAM | H12 | 119.2° | 119.9° |
| CAM | CAL | H11 | 119.2° | 120.1° |
| CAL | CAM | H12 | 119.2° | 120.0° |
| CBB | CAQ | CBA | 58.6° | 60.0° |
| CAQ | CBB | CBA | 61.0° | 60.0° |
| CBB | CAQ | H13 | 115.5° | 117.5° |
| CAQ | CBB | H16 | 119.8° | 117.5° |
| CAQ | CBB | H17 | 119.8° | 117.4° |
| CAQ | CBA | CBB | 60.4° | 60.0° |
| CBA | CAQ | H13 | 115.4° | 117.6° |
| CAQ | CBA | H14 | 120.0° | 117.5° |
| CAQ | CBA | H15 | 119.9° | 117.6° |
| CBB | CBA | H14 | 119.9° | 117.5° |
| CBB | CBA | H15 | 119.9° | 117.5° |
| CBA | CBB | H16 | 119.9° | 117.5° |
| CBA | CBB | H17 | 119.8° | 117.5° |
| H14 | CBA | H15 | 109.4° | 115.5° |
| H16 | CBB | H17 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAW | PAS | OAU | OAV | 131.5° | 120.0° |
| OAW | PAS | OAU | CAR | 115.2° | 120.0° |
| OAW | PAS | OAV | CAR | 126.4° | 120.0° |
| OAW | PAS | CAR | NAJ | 168.0° | 60.0° |
| OAW | PAS | CAR | PAT | 68.7° | 60.0° |
| OAW | PAS | OAU | H1 | 0.0° | 180.0° |
| OAW | PAS | OAV | H2 | 0.0° | 60.0° |
| OAW | PAS | CAR | H3 | 46.6° | 180.0° |
| OAU | PAS | OAV | CAR | 107.2° | 120.0° |
| OAU | PAS | CAR | NAJ | 51.1° | 60.0° |
| OAU | PAS | CAR | PAT | 174.4° | 180.0° |
| OAU | PAS | OAV | H2 | 126.4° | 60.0° |
| OAU | PAS | CAR | H3 | 70.3° | 60.0° |
| N1 | C2 | N3 | H7 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 0.8° | 0.1° |
| C2 | N1 | C6 | SAE | 179.8° | 179.9° |
| C2 | N1 | C6 | C5 | 0.6° | 0.0° |
| N3 | C2 | N1 | C6 | 0.7° | 0.0° |
| C2 | N3 | C4 | C5 | 0.8° | 0.0° |
| C2 | N3 | C4 | NAJ | 178.5° | 179.7° |
| OAV | PAS | CAR | NAJ | 59.7° | 180.0° |
| OAV | PAS | CAR | PAT | 63.6° | 60.0° |
| OAV | PAS | OAU | H1 | 131.5° | 60.0° |
| OAV | PAS | CAR | H3 | 178.9° | 60.0° |
| PAS | CAR | NAJ | PAT | 121.9° | 120.0° |
| PAS | CAR | NAJ | H3 | 119.1° | 120.0° |
| PAS | CAR | PAT | H3 | 115.5° | 120.0° |
| PAS | CAR | NAJ | C4 | 75.7° | 165.0° |
| PAS | CAR | PAT | OAY | 47.2° | 60.0° |
| PAS | CAR | PAT | OAX | 162.5° | 60.0° |
| PAS | CAR | PAT | OAZ | 81.9° | 180.0° |
| CAR | PAS | OAU | H1 | 115.2° | 60.0° |
| CAR | PAS | OAV | H2 | 126.4° | 180.0° |
| PAS | CAR | NAJ | H6 | 45.7° | 15.0° |
| N1 | C6 | SAE | C5 | 179.2° | 179.9° |
| N1 | C6 | SAE | CAD | 179.8° | 179.9° |
| N1 | C6 | C5 | C4 | 0.6° | 0.1° |
| N1 | C6 | C5 | CAC | 179.8° | 179.8° |
| C6 | N1 | C2 | H7 | 179.3° | 180.0° |
| N3 | C4 | C5 | C6 | 0.6° | 0.0° |
| N3 | C4 | NAJ | CAR | 38.9° | 0.3° |
| N3 | C4 | C5 | NAJ | 177.6° | 179.7° |
| N3 | C4 | C5 | CAC | 179.8° | 179.8° |
| N3 | C4 | NAJ | H6 | 160.3° | 179.7° |
| C4 | N3 | C2 | H7 | 179.2° | 180.0° |
| SAE | C6 | C5 | C4 | 179.8° | 180.0° |
| SAE | C6 | C5 | CAC | 0.5° | 0.1° |
| C6 | SAE | CAD | CAC | 1.2° | 0.3° |
| C6 | SAE | CAD | CAK | 179.0° | 180.0° |
| C5 | C6 | SAE | CAD | 1.0° | 0.1° |
| C6 | C5 | C4 | CAC | 179.6° | 179.8° |
| C6 | C5 | C4 | NAJ | 178.3° | 179.8° |
| C6 | C5 | CAC | CAD | 0.3° | 0.3° |
| C6 | C5 | CAC | H8 | 179.6° | 179.8° |
| SAE | CAD | CAC | C5 | 1.0° | 0.4° |
| SAE | CAD | CAC | CAK | 177.5° | 179.8° |
| SAE | CAD | CAK | CAP | 13.8° | 179.8° |
| SAE | CAD | CAK | CAL | 166.9° | 0.0° |
| SAE | CAD | CAC | H8 | 179.0° | 179.8° |
| NAJ | CAR | PAT | H3 | 121.6° | 120.0° |
| CAR | NAJ | C4 | C5 | 138.9° | 180.0° |
| CAR | NAJ | C4 | H6 | 121.4° | 180.0° |
| NAJ | CAR | PAT | OAY | 170.1° | 180.0° |
| NAJ | CAR | PAT | OAX | 74.5° | 60.0° |
| NAJ | CAR | PAT | OAZ | 41.0° | 60.0° |
| PAT | CAR | NAJ | C4 | 162.4° | 75.0° |
| CAR | PAT | OAY | OAX | 105.5° | 120.1° |
| CAR | PAT | OAY | OAZ | 122.1° | 120.0° |
| CAR | PAT | OAX | OAZ | 110.1° | 120.1° |
| CAR | PAT | OAX | H4 | 114.7° | 180.0° |
| CAR | PAT | OAZ | H5 | 124.4° | 60.0° |
| PAT | CAR | NAJ | H6 | 76.2° | 105.0° |
| C4 | C5 | CAC | CAD | 179.2° | 179.8° |
| C5 | C4 | NAJ | H6 | 17.5° | 0.0° |
| C4 | C5 | CAC | H8 | 0.8° | 0.0° |
| NAJ | C4 | C5 | CAC | 2.2° | 0.0° |
| C4 | NAJ | CAR | H3 | 43.4° | 45.0° |
| C5 | CAC | CAD | H8 | 180.0° | 179.8° |
| C5 | CAC | CAD | CAK | 178.6° | 179.9° |
| OAY | PAT | OAX | OAZ | 135.1° | 119.9° |
| OAY | PAT | CAR | H3 | 68.3° | 60.0° |
| OAY | PAT | OAX | H4 | 0.0° | 59.9° |
| OAY | PAT | OAZ | H5 | 0.0° | 180.0° |
| CAC | CAD | CAK | CAP | 163.5° | 0.5° |
| CAC | CAD | CAK | CAL | 15.8° | 179.7° |
| CAD | CAK | CAP | CAO | 179.3° | 179.9° |
| CAD | CAK | CAP | CAL | 179.4° | 179.8° |
| CAD | CAK | CAL | CAM | 179.6° | 180.0° |
| CAK | CAD | CAC | H8 | 1.4° | 0.0° |
| CAD | CAK | CAP | H9 | 0.8° | 0.0° |
| CAD | CAK | CAL | H11 | 0.4° | 0.0° |
| CAO | CAP | CAK | H9 | 180.0° | 179.9° |
| CAP | CAO | CAN | H10 | 180.0° | 179.9° |
| CAO | CAP | CAK | CAL | 0.1° | 0.2° |
| CAP | CAO | CAN | CAQ | 179.3° | 180.0° |
| CAP | CAO | CAN | CAM | 0.6° | 0.4° |
| CAK | CAP | CAO | CAN | 0.6° | 0.1° |
| CAP | CAK | CAL | CAM | 0.3° | 0.2° |
| CAK | CAP | CAO | H10 | 179.3° | 180.0° |
| CAP | CAK | CAL | H11 | 179.7° | 179.8° |
| OAX | PAT | CAR | H3 | 47.0° | 180.0° |
| OAX | PAT | OAZ | H5 | 131.7° | 60.1° |
| OAZ | PAT | CAR | H3 | 162.6° | 60.0° |
| OAZ | PAT | OAX | H4 | 135.2° | 60.0° |
| CAO | CAN | CAQ | CAM | 178.6° | 179.6° |
| CAO | CAN | CAM | CAL | 0.2° | 0.4° |
| CAO | CAN | CAQ | CBB | 77.6° | 120.1° |
| CAO | CAN | CAQ | CBA | 146.0° | 171.3° |
| CAN | CAO | CAP | H9 | 179.4° | 180.0° |
| CAO | CAN | CAM | H12 | 179.8° | 179.7° |
| CAO | CAN | CAQ | H13 | 63.9° | 25.6° |
| CAK | CAL | CAM | CAN | 0.2° | 0.1° |
| CAK | CAL | CAM | H11 | 180.0° | 180.0° |
| CAL | CAK | CAP | H9 | 179.8° | 179.7° |
| CAK | CAL | CAM | H12 | 179.8° | 180.0° |
| CAQ | CAN | CAM | CAL | 178.8° | 180.0° |
| CAN | CAQ | CBB | CBA | 113.1° | 107.5° |
| CAN | CAQ | CBB | H13 | 141.5° | 145.0° |
| CAN | CAQ | CBA | H13 | 150.2° | 145.1° |
| CAQ | CAN | CAO | H10 | 0.6° | 0.1° |
| CAQ | CAN | CAM | H12 | 1.2° | 0.0° |
| CAN | CAQ | CBA | H14 | 146.2° | 145.1° |
| CAN | CAQ | CBA | H15 | 5.4° | 0.1° |
| CAN | CAQ | CBB | H16 | 3.3° | 0.0° |
| CAN | CAQ | CBB | H17 | 137.2° | 145.0° |
| CAN | CAM | CAL | H12 | 180.0° | 179.9° |
| CAM | CAN | CAQ | CBB | 103.8° | 60.3° |
| CAM | CAN | CAQ | CBA | 35.4° | 8.3° |
| CAM | CAN | CAO | H10 | 179.3° | 179.7° |
| CAN | CAM | CAL | H11 | 179.8° | 180.0° |
| CAM | CAN | CAQ | H13 | 114.7° | 154.0° |
| CBB | CAQ | CBA | H13 | 105.6° | 107.5° |
| CAQ | CBB | CBA | H16 | 109.7° | 107.5° |
| CAQ | CBB | CBA | H17 | 109.8° | 107.4° |
| CBB | CAQ | CBA | H14 | 109.6° | 107.5° |
| CBB | CAQ | CBA | H15 | 109.6° | 107.5° |
| CAQ | CBB | H16 | H17 | 144.2° | 145.6° |
| CAQ | CBA | H14 | H15 | 144.5° | 145.7° |
| CBB | CBA | H14 | H15 | 144.5° | 145.7° |
| CBA | CBB | H16 | H17 | 144.2° | 145.7° |
| H3 | CAR | NAJ | H6 | 164.7° | 135.0° |
| H9 | CAP | CAO | H10 | 0.7° | 0.1° |
| H11 | CAL | CAM | H12 | 0.2° | 0.0° |
| H13 | CAQ | CBA | H14 | 4.0° | 0.0° |
| H13 | CAQ | CBA | H15 | 144.8° | 145.0° |
| H13 | CAQ | CBB | H16 | 144.9° | 144.9° |
| H13 | CAQ | CBB | H17 | 4.4° | 0.1° |
| H14 | CBA | CBB | H16 | 140.7° | 145.0° |
| H14 | CBA | CBB | H17 | 0.1° | 0.1° |
| H15 | CBA | CBB | H16 | 0.1° | 0.1° |
| H15 | CBA | CBB | H17 | 140.7° | 145.0° |
