1MV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAU | PAS | doub | 1.48Å | 1.58Å | |
| PAS | OAV | sing | 1.61Å | 1.48Å | |
| PAS | OAW | sing | 1.61Å | 1.48Å | |
| PAS | CAR | sing | 1.82Å | 1.89Å | |
| CAR | PAT | sing | 1.82Å | 1.85Å | |
| CAR | NAJ | sing | 1.46Å | 1.49Å | |
| PAT | OAX | doub | 1.48Å | 1.60Å | |
| PAT | OAZ | sing | 1.61Å | 1.48Å | |
| PAT | OAY | sing | 1.61Å | 1.49Å | |
| NAJ | C4 | sing | 1.38Å | 1.33Å | |
| C4 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.36Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.39Å | Aromatic |
| C2 | N1 | doub | 1.31Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.34Å | 1.35Å | Aromatic |
| C6 | SAE | sing | 1.76Å | 1.63Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.35Å | Aromatic |
| SAE | CAD | sing | 1.75Å | 1.55Å | Aromatic |
| C5 | CAC | sing | 1.45Å | 1.37Å | Aromatic |
| CAC | CAD | doub | 1.33Å | 1.36Å | Aromatic |
| CAD | CAK | sing | 1.48Å | 1.36Å | |
| CAK | CAL | doub | 1.40Å | 1.40Å | Aromatic |
| CAK | CAP | sing | 1.40Å | 1.40Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAM | CAN | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CAQ | sing | 1.51Å | 1.40Å | |
| CAN | CAO | sing | 1.38Å | 1.40Å | Aromatic |
| CAO | CAP | doub | 1.38Å | 1.41Å | Aromatic |
| OAV | H1 | sing | 0.97Å | 0.95Å | |
| OAW | H2 | sing | 0.97Å | 0.95Å | |
| CAR | H3 | sing | 1.09Å | 1.10Å | |
| OAZ | H4 | sing | 0.97Å | 0.95Å | |
| OAY | 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 | |
| CAL | H10 | sing | 1.08Å | 1.08Å | |
| CAM | H11 | sing | 1.08Å | 1.08Å | |
| CAQ | H12 | sing | 1.09Å | 1.10Å | |
| CAQ | H13 | sing | 1.09Å | 1.10Å | |
| CAQ | H14 | sing | 1.09Å | 1.10Å | |
| CAO | H15 | sing | 1.08Å | 1.08Å | |
| CAP | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAU | PAS | OAV | 105.8° | 109.5° |
| OAU | PAS | OAW | 109.8° | 109.5° |
| OAU | PAS | CAR | 102.1° | 109.4° |
| OAV | PAS | OAW | 119.8° | 109.5° |
| OAV | PAS | CAR | 109.4° | 109.5° |
| PAS | OAV | H1 | 109.5° | 114.0° |
| OAW | PAS | CAR | 108.6° | 109.5° |
| PAS | OAW | H2 | 109.5° | 113.9° |
| PAS | CAR | PAT | 110.1° | 109.4° |
| PAS | CAR | NAJ | 111.0° | 109.5° |
| PAS | CAR | H3 | 106.4° | 109.5° |
| PAT | CAR | NAJ | 111.5° | 109.5° |
| CAR | PAT | OAX | 102.2° | 109.5° |
| CAR | PAT | OAZ | 107.8° | 109.5° |
| CAR | PAT | OAY | 109.5° | 109.5° |
| PAT | CAR | H3 | 106.7° | 109.5° |
| CAR | NAJ | C4 | 118.5° | 120.0° |
| NAJ | CAR | H3 | 110.9° | 109.5° |
| CAR | NAJ | H6 | 107.2° | 120.0° |
| OAX | PAT | OAZ | 108.9° | 109.5° |
| OAX | PAT | OAY | 108.5° | 109.5° |
| OAZ | PAT | OAY | 118.6° | 109.4° |
| PAT | OAZ | H4 | 109.5° | 114.0° |
| PAT | OAY | H5 | 109.5° | 114.0° |
| NAJ | C4 | N3 | 117.2° | 120.5° |
| NAJ | C4 | C5 | 119.6° | 120.6° |
| C4 | NAJ | H6 | 107.2° | 120.0° |
| N3 | C4 | C5 | 123.2° | 118.9° |
| C4 | N3 | C2 | 119.7° | 121.2° |
| C4 | C5 | C6 | 117.2° | 117.5° |
| C4 | C5 | CAC | 131.5° | 130.3° |
| N3 | C2 | N1 | 117.7° | 122.2° |
| N3 | C2 | H7 | 121.2° | 119.0° |
| C2 | N1 | C6 | 119.7° | 121.1° |
| N1 | C2 | H7 | 121.2° | 118.8° |
| N1 | C6 | SAE | 130.3° | 131.2° |
| N1 | C6 | C5 | 122.6° | 119.1° |
| SAE | C6 | C5 | 107.1° | 109.8° |
| C6 | SAE | CAD | 99.4° | 92.2° |
| C6 | C5 | CAC | 111.3° | 112.2° |
| SAE | CAD | CAC | 107.5° | 111.3° |
| SAE | CAD | CAK | 121.8° | 124.4° |
| C5 | CAC | CAD | 114.6° | 114.6° |
| C5 | CAC | H8 | 122.7° | 122.7° |
| CAC | CAD | CAK | 130.6° | 124.4° |
| CAD | CAC | H8 | 122.7° | 122.7° |
| CAD | CAK | CAL | 120.7° | 120.1° |
| CAD | CAK | CAP | 122.7° | 120.2° |
| CAL | CAK | CAP | 116.5° | 119.7° |
| CAK | CAL | CAM | 121.8° | 119.9° |
| CAK | CAL | H10 | 119.1° | 120.0° |
| CAK | CAP | CAO | 121.9° | 119.8° |
| CAK | CAP | H16 | 119.0° | 120.0° |
| CAL | CAM | CAN | 121.1° | 120.2° |
| CAM | CAL | H10 | 119.1° | 120.1° |
| CAL | CAM | H11 | 119.5° | 119.9° |
| CAM | CAN | CAQ | 119.3° | 119.9° |
| CAM | CAN | CAO | 118.0° | 120.3° |
| CAN | CAM | H11 | 119.4° | 119.9° |
| CAQ | CAN | CAO | 122.7° | 119.9° |
| CAN | CAQ | H12 | 109.5° | 109.5° |
| CAN | CAQ | H13 | 109.5° | 109.5° |
| CAN | CAQ | H14 | 109.5° | 109.5° |
| CAN | CAO | CAP | 120.7° | 120.2° |
| CAN | CAO | H15 | 119.7° | 119.9° |
| CAP | CAO | H15 | 119.7° | 119.9° |
| CAO | CAP | H16 | 119.1° | 120.1° |
| H12 | CAQ | H13 | 109.5° | 109.4° |
| H12 | CAQ | H14 | 109.5° | 109.5° |
| H13 | CAQ | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAU | PAS | OAV | OAW | 124.5° | 120.0° |
| OAU | PAS | OAV | CAR | 109.2° | 120.0° |
| OAU | PAS | OAW | CAR | 110.8° | 120.0° |
| OAU | PAS | CAR | PAT | 165.9° | 180.0° |
| OAU | PAS | CAR | NAJ | 42.0° | 60.0° |
| OAU | PAS | OAV | H1 | 0.0° | 60.0° |
| OAU | PAS | OAW | H2 | 0.0° | 180.0° |
| OAU | PAS | CAR | H3 | 78.8° | 60.0° |
| OAV | PAS | OAW | CAR | 126.6° | 120.0° |
| OAV | PAS | CAR | PAT | 54.2° | 60.0° |
| OAV | PAS | CAR | NAJ | 69.7° | 180.0° |
| OAV | PAS | OAW | H2 | 122.6° | 60.0° |
| OAV | PAS | CAR | H3 | 169.5° | 60.0° |
| OAW | PAS | CAR | PAT | 78.2° | 60.0° |
| OAW | PAS | CAR | NAJ | 157.8° | 60.0° |
| OAW | PAS | OAV | H1 | 124.5° | 60.0° |
| OAW | PAS | CAR | H3 | 37.1° | 180.0° |
| PAS | CAR | PAT | NAJ | 123.7° | 120.0° |
| PAS | CAR | PAT | H3 | 115.0° | 120.0° |
| PAS | CAR | NAJ | H3 | 118.0° | 120.0° |
| PAS | CAR | PAT | OAX | 129.8° | 60.0° |
| PAS | CAR | PAT | OAZ | 15.2° | 60.0° |
| PAS | CAR | PAT | OAY | 115.2° | 180.0° |
| PAS | CAR | NAJ | C4 | 76.3° | 165.1° |
| CAR | PAS | OAV | H1 | 109.2° | 180.0° |
| CAR | PAS | OAW | H2 | 110.8° | 60.0° |
| PAS | CAR | NAJ | H6 | 44.9° | 15.1° |
| PAT | CAR | NAJ | H3 | 118.8° | 120.0° |
| CAR | PAT | OAX | OAZ | 113.9° | 120.1° |
| CAR | PAT | OAX | OAY | 115.7° | 120.0° |
| CAR | PAT | OAZ | OAY | 125.1° | 120.0° |
| PAT | CAR | NAJ | C4 | 160.5° | 75.0° |
| CAR | PAT | OAZ | H4 | 110.1° | 179.9° |
| CAR | PAT | OAY | H5 | 110.9° | 60.0° |
| PAT | CAR | NAJ | H6 | 78.3° | 104.9° |
| NAJ | CAR | PAT | OAX | 6.2° | 180.0° |
| NAJ | CAR | PAT | OAZ | 108.5° | 60.0° |
| NAJ | CAR | PAT | OAY | 121.1° | 60.0° |
| CAR | NAJ | C4 | H6 | 121.3° | 179.9° |
| CAR | NAJ | C4 | N3 | 49.3° | 0.1° |
| CAR | NAJ | C4 | C5 | 128.3° | 179.7° |
| OAX | PAT | OAZ | OAY | 124.7° | 120.0° |
| OAX | PAT | CAR | H3 | 115.1° | 60.0° |
| OAX | PAT | OAZ | H4 | 0.0° | 60.0° |
| OAX | PAT | OAY | H5 | 0.0° | 180.0° |
| OAZ | PAT | CAR | H3 | 130.2° | 180.0° |
| OAZ | PAT | OAY | H5 | 124.9° | 60.1° |
| OAY | PAT | CAR | H3 | 0.2° | 60.0° |
| OAY | PAT | OAZ | H4 | 124.8° | 60.0° |
| NAJ | C4 | N3 | C5 | 177.6° | 179.8° |
| NAJ | C4 | N3 | C2 | 178.5° | 180.0° |
| NAJ | C4 | C5 | C6 | 178.1° | 179.7° |
| NAJ | C4 | C5 | CAC | 2.3° | 0.0° |
| C4 | NAJ | CAR | H3 | 41.7° | 45.0° |
| C4 | N3 | C2 | N1 | 0.8° | 0.0° |
| N3 | C4 | C5 | C6 | 0.6° | 0.5° |
| N3 | C4 | C5 | CAC | 179.8° | 179.8° |
| N3 | C4 | NAJ | H6 | 170.6° | 179.9° |
| C4 | N3 | C2 | H7 | 179.2° | 179.9° |
| C5 | C4 | N3 | C2 | 0.9° | 0.2° |
| C4 | C5 | C6 | N1 | 0.2° | 0.5° |
| C4 | C5 | C6 | SAE | 179.8° | 179.8° |
| C4 | C5 | C6 | CAC | 179.7° | 179.8° |
| C4 | C5 | CAC | CAD | 179.8° | 179.3° |
| C5 | C4 | NAJ | H6 | 7.1° | 0.2° |
| C4 | C5 | CAC | H8 | 0.2° | 0.1° |
| N3 | C2 | N1 | H7 | 180.0° | 179.9° |
| N3 | C2 | N1 | C6 | 0.4° | 0.0° |
| C2 | N1 | C6 | SAE | 179.9° | 180.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.3° |
| N1 | C6 | SAE | C5 | 180.0° | 179.7° |
| N1 | C6 | SAE | CAD | 179.8° | 179.9° |
| N1 | C6 | C5 | CAC | 179.8° | 179.7° |
| C6 | N1 | C2 | H7 | 179.6° | 179.9° |
| SAE | C6 | C5 | CAC | 0.2° | 0.0° |
| C6 | SAE | CAD | CAC | 0.5° | 0.5° |
| C6 | SAE | CAD | CAK | 178.4° | 180.0° |
| C5 | C6 | SAE | CAD | 0.2° | 0.3° |
| C6 | C5 | CAC | CAD | 0.6° | 0.5° |
| C6 | C5 | CAC | H8 | 179.4° | 179.7° |
| SAE | CAD | CAC | C5 | 0.7° | 0.6° |
| SAE | CAD | CAC | CAK | 177.7° | 179.5° |
| SAE | CAD | CAK | CAL | 23.9° | 0.1° |
| SAE | CAD | CAK | CAP | 153.6° | 179.7° |
| SAE | CAD | CAC | H8 | 179.3° | 179.9° |
| C5 | CAC | CAD | H8 | 180.0° | 179.3° |
| C5 | CAC | CAD | CAK | 178.4° | 179.8° |
| CAC | CAD | CAK | CAL | 158.7° | 179.4° |
| CAC | CAD | CAK | CAP | 23.8° | 0.3° |
| CAD | CAK | CAL | CAP | 177.6° | 179.7° |
| CAD | CAK | CAL | CAM | 178.4° | 180.0° |
| CAD | CAK | CAP | CAO | 178.4° | 179.8° |
| CAK | CAD | CAC | H8 | 1.6° | 0.6° |
| CAD | CAK | CAL | H10 | 1.6° | 0.1° |
| CAD | CAK | CAP | H16 | 1.6° | 0.0° |
| CAK | CAL | CAM | H10 | 180.0° | 179.9° |
| CAK | CAL | CAM | CAN | 0.3° | 0.0° |
| CAL | CAK | CAP | CAO | 0.8° | 0.6° |
| CAK | CAL | CAM | H11 | 179.7° | 179.9° |
| CAL | CAK | CAP | H16 | 179.1° | 179.7° |
| CAP | CAK | CAL | CAM | 0.8° | 0.3° |
| CAK | CAP | CAO | CAN | 0.5° | 0.5° |
| CAK | CAP | CAO | H16 | 180.0° | 179.7° |
| CAP | CAK | CAL | H10 | 179.2° | 179.8° |
| CAK | CAP | CAO | H15 | 179.5° | 179.8° |
| CAL | CAM | CAN | H11 | 180.0° | 179.9° |
| CAL | CAM | CAN | CAQ | 180.0° | 180.0° |
| CAL | CAM | CAN | CAO | 0.1° | 0.0° |
| CAM | CAN | CAQ | CAO | 180.0° | 179.9° |
| CAM | CAN | CAO | CAP | 0.0° | 0.2° |
| CAN | CAM | CAL | H10 | 179.7° | 179.9° |
| CAM | CAN | CAQ | H12 | 90.0° | 90.0° |
| CAM | CAN | CAQ | H13 | 150.0° | 150.1° |
| CAM | CAN | CAQ | H14 | 30.0° | 30.0° |
| CAM | CAN | CAO | H15 | 180.0° | 179.9° |
| CAQ | CAN | CAO | CAP | 179.9° | 179.7° |
| CAQ | CAN | CAM | H11 | 0.0° | 0.1° |
| CAN | CAQ | H12 | H13 | 120.0° | 120.0° |
| CAN | CAQ | H12 | H14 | 120.0° | 120.0° |
| CAN | CAQ | H13 | H14 | 120.0° | 120.0° |
| CAQ | CAN | CAO | H15 | 0.0° | 0.0° |
| CAN | CAO | CAP | H15 | 180.0° | 179.7° |
| CAO | CAN | CAM | H11 | 179.9° | 180.0° |
| CAO | CAN | CAQ | H12 | 90.0° | 90.0° |
| CAO | CAN | CAQ | H13 | 30.0° | 30.0° |
| CAO | CAN | CAQ | H14 | 150.0° | 150.0° |
| CAN | CAO | CAP | H16 | 179.5° | 179.7° |
| H3 | CAR | NAJ | H6 | 162.9° | 135.1° |
| H10 | CAL | CAM | H11 | 0.3° | 0.0° |
| H12 | CAQ | H13 | H14 | 120.0° | 120.0° |
| H15 | CAO | CAP | H16 | 0.5° | 0.0° |
