21O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O43 | C41 | doub | 1.21Å | 1.25Å | |
| C41 | O42 | sing | 1.34Å | 1.25Å | |
| C41 | CAW | sing | 1.51Å | 1.50Å | |
| CAW | CAR | sing | 1.51Å | 1.51Å | |
| CAW | CAX | sing | 1.53Å | 1.53Å | |
| CAR | OAE | sing | 1.34Å | 1.26Å | |
| CAR | OAB | doub | 1.21Å | 1.25Å | |
| CAX | CAV | sing | 1.51Å | 1.49Å | |
| CAX | CAP | sing | 1.53Å | 1.53Å | |
| CAV | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAV | CAK | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAP | CAS | sing | 1.51Å | 1.51Å | |
| CAS | OAC | doub | 1.21Å | 1.22Å | |
| CAS | CAU | sing | 1.47Å | 1.50Å | |
| CAU | CAO | sing | 1.40Å | 1.39Å | Aromatic |
| CAU | CAN | doub | 1.40Å | 1.39Å | Aromatic |
| CAO | CAM | doub | 1.38Å | 1.40Å | Aromatic |
| CAM | CAT | sing | 1.38Å | 1.39Å | Aromatic |
| CAT | C36 | sing | 1.51Å | 1.51Å | |
| CAT | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| C36 | F39 | sing | 1.40Å | 1.32Å | |
| C36 | F38 | sing | 1.40Å | 1.33Å | |
| C36 | F37 | sing | 1.40Å | 1.32Å | |
| CAL | CAN | sing | 1.38Å | 1.40Å | Aromatic |
| O42 | H42 | sing | 0.97Å | 0.95Å | |
| CAW | HAW | sing | 1.09Å | 1.10Å | |
| CAX | HAX | sing | 1.09Å | 1.10Å | |
| OAE | HAE | sing | 0.97Å | 0.95Å | |
| CAP | HAP1 | sing | 1.09Å | 1.10Å | |
| CAP | HAP2 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O43 | C41 | O42 | 123.5° | 120.0° |
| O43 | C41 | CAW | 118.4° | 120.0° |
| O42 | C41 | CAW | 118.1° | 120.0° |
| C41 | O42 | H42 | 109.5° | 117.0° |
| C41 | CAW | CAR | 108.9° | 109.5° |
| C41 | CAW | CAX | 109.1° | 109.5° |
| C41 | CAW | HAW | 108.2° | 109.5° |
| CAR | CAW | CAX | 114.7° | 109.5° |
| CAW | CAR | OAE | 120.8° | 120.0° |
| CAW | CAR | OAB | 116.8° | 120.0° |
| CAR | CAW | HAW | 108.0° | 109.4° |
| CAW | CAX | CAV | 110.3° | 109.5° |
| CAW | CAX | CAP | 108.4° | 109.5° |
| CAX | CAW | HAW | 107.8° | 109.5° |
| CAW | CAX | HAX | 108.8° | 109.5° |
| OAE | CAR | OAB | 122.3° | 120.0° |
| CAR | OAE | HAE | 109.5° | 117.0° |
| CAV | CAX | CAP | 111.0° | 109.5° |
| CAX | CAV | CAJ | 119.9° | 120.1° |
| CAX | CAV | CAK | 120.0° | 119.9° |
| CAV | CAX | HAX | 109.4° | 109.4° |
| CAX | CAP | CAS | 112.5° | 109.5° |
| CAP | CAX | HAX | 108.8° | 109.4° |
| CAX | CAP | HAP1 | 108.7° | 109.5° |
| CAX | CAP | HAP2 | 108.7° | 109.5° |
| CAJ | CAV | CAK | 120.1° | 120.0° |
| CAV | CAJ | CAH | 119.3° | 120.0° |
| CAV | CAJ | HAJ | 120.3° | 120.0° |
| CAV | CAK | CAI | 120.8° | 120.0° |
| CAV | CAK | HAK | 119.6° | 120.0° |
| CAJ | CAH | CAG | 120.2° | 120.0° |
| CAH | CAJ | HAJ | 120.3° | 120.0° |
| CAJ | CAH | HAH | 119.9° | 120.0° |
| CAH | CAG | CAI | 120.5° | 120.0° |
| CAG | CAH | HAH | 119.9° | 120.0° |
| CAH | CAG | HAG | 119.7° | 120.0° |
| CAG | CAI | CAK | 119.0° | 120.0° |
| CAI | CAG | HAG | 119.7° | 120.0° |
| CAG | CAI | HAI | 120.5° | 120.0° |
| CAI | CAK | HAK | 119.6° | 120.0° |
| CAK | CAI | HAI | 120.5° | 120.0° |
| CAP | CAS | OAC | 119.9° | 120.0° |
| CAP | CAS | CAU | 119.8° | 120.0° |
| CAS | CAP | HAP1 | 108.7° | 109.5° |
| CAS | CAP | HAP2 | 108.7° | 109.4° |
| OAC | CAS | CAU | 120.3° | 120.0° |
| CAS | CAU | CAO | 119.9° | 120.2° |
| CAS | CAU | CAN | 120.8° | 120.1° |
| CAO | CAU | CAN | 119.3° | 119.7° |
| CAU | CAO | CAM | 120.7° | 119.8° |
| CAU | CAO | HAO | 119.7° | 120.1° |
| CAU | CAN | CAL | 120.1° | 119.8° |
| CAU | CAN | HAN | 120.0° | 120.2° |
| CAO | CAM | CAT | 120.0° | 120.2° |
| CAM | CAO | HAO | 119.7° | 120.1° |
| CAO | CAM | HAM | 120.0° | 119.9° |
| CAM | CAT | C36 | 119.7° | 119.8° |
| CAM | CAT | CAL | 119.6° | 120.3° |
| CAT | CAM | HAM | 120.0° | 119.9° |
| C36 | CAT | CAL | 120.7° | 119.8° |
| CAT | C36 | F39 | 109.4° | 109.5° |
| CAT | C36 | F38 | 110.9° | 109.5° |
| CAT | C36 | F37 | 109.5° | 109.5° |
| CAT | CAL | CAN | 120.3° | 120.2° |
| CAT | CAL | HAL | 119.8° | 119.9° |
| F39 | C36 | F38 | 108.6° | 109.5° |
| F39 | C36 | F37 | 109.3° | 109.5° |
| F38 | C36 | F37 | 109.2° | 109.5° |
| CAL | CAN | HAN | 119.9° | 120.1° |
| CAN | CAL | HAL | 119.8° | 119.9° |
| HAP1 | CAP | HAP2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O43 | C41 | O42 | CAW | 179.1° | 179.7° |
| O43 | C41 | CAW | CAR | 83.4° | 3.3° |
| O43 | C41 | CAW | CAX | 150.8° | 123.3° |
| O43 | C41 | O42 | H42 | 0.0° | 5.0° |
| O43 | C41 | CAW | HAW | 33.8° | 116.7° |
| O42 | C41 | CAW | CAR | 95.8° | 177.0° |
| O42 | C41 | CAW | CAX | 30.1° | 57.0° |
| O42 | C41 | CAW | HAW | 147.0° | 63.1° |
| C41 | CAW | CAR | CAX | 122.5° | 120.0° |
| C41 | CAW | CAR | HAW | 117.2° | 120.0° |
| C41 | CAW | CAX | HAW | 117.2° | 120.0° |
| C41 | CAW | CAR | OAE | 87.0° | 157.9° |
| C41 | CAW | CAR | OAB | 91.5° | 22.1° |
| C41 | CAW | CAX | CAV | 168.3° | 56.6° |
| C41 | CAW | CAX | CAP | 69.9° | 176.7° |
| CAW | C41 | O42 | H42 | 179.1° | 175.2° |
| C41 | CAW | CAX | HAX | 48.2° | 63.4° |
| CAR | CAW | CAX | HAW | 120.4° | 120.0° |
| CAW | CAR | OAE | OAB | 178.5° | 180.0° |
| CAR | CAW | CAX | CAV | 45.9° | 63.4° |
| CAR | CAW | CAX | CAP | 167.6° | 56.7° |
| CAR | CAW | CAX | HAX | 74.2° | 176.6° |
| CAW | CAR | OAE | HAE | 178.5° | 180.0° |
| CAX | CAW | CAR | OAE | 35.5° | 82.1° |
| CAX | CAW | CAR | OAB | 145.9° | 97.9° |
| CAW | CAX | CAV | CAP | 120.2° | 120.0° |
| CAW | CAX | CAV | HAX | 119.7° | 120.0° |
| CAW | CAX | CAP | HAX | 118.2° | 120.0° |
| CAW | CAX | CAV | CAJ | 139.7° | 120.0° |
| CAW | CAX | CAV | CAK | 40.9° | 60.3° |
| CAW | CAX | CAP | CAS | 174.2° | 65.2° |
| CAW | CAX | CAP | HAP1 | 53.7° | 54.8° |
| CAW | CAX | CAP | HAP2 | 65.4° | 174.8° |
| OAE | CAR | CAW | HAW | 155.7° | 37.9° |
| OAB | CAR | CAW | HAW | 25.7° | 142.1° |
| OAB | CAR | OAE | HAE | 0.0° | 0.0° |
| CAV | CAX | CAP | HAX | 120.5° | 119.9° |
| CAX | CAV | CAJ | CAK | 179.4° | 179.7° |
| CAX | CAV | CAJ | CAH | 179.9° | 180.0° |
| CAX | CAV | CAK | CAI | 179.5° | 179.8° |
| CAV | CAX | CAP | CAS | 64.5° | 174.7° |
| CAV | CAX | CAW | HAW | 74.5° | 176.7° |
| CAV | CAX | CAP | HAP1 | 175.0° | 65.2° |
| CAV | CAX | CAP | HAP2 | 55.9° | 54.8° |
| CAX | CAV | CAJ | HAJ | 0.1° | 0.0° |
| CAX | CAV | CAK | HAK | 0.4° | 0.0° |
| CAP | CAX | CAV | CAJ | 100.1° | 120.0° |
| CAP | CAX | CAV | CAK | 79.3° | 59.8° |
| CAX | CAP | CAS | HAP1 | 120.4° | 120.0° |
| CAX | CAP | CAS | HAP2 | 120.5° | 120.0° |
| CAX | CAP | CAS | OAC | 28.3° | 2.3° |
| CAX | CAP | CAS | CAU | 151.5° | 177.7° |
| CAP | CAX | CAW | HAW | 47.3° | 63.3° |
| CAX | CAP | HAP1 | HAP2 | 118.7° | 120.1° |
| CAV | CAJ | CAH | HAJ | 180.0° | 179.9° |
| CAV | CAJ | CAH | CAG | 0.1° | 0.1° |
| CAJ | CAV | CAK | CAI | 1.0° | 0.5° |
| CAJ | CAV | CAX | HAX | 20.0° | 0.1° |
| CAJ | CAV | CAK | HAK | 179.0° | 179.7° |
| CAV | CAJ | CAH | HAH | 180.0° | 180.0° |
| CAK | CAV | CAJ | CAH | 0.6° | 0.3° |
| CAV | CAK | CAI | CAG | 0.8° | 0.4° |
| CAV | CAK | CAI | HAK | 180.0° | 179.8° |
| CAK | CAV | CAX | HAX | 160.6° | 179.7° |
| CAK | CAV | CAJ | HAJ | 179.3° | 179.8° |
| CAV | CAK | CAI | HAI | 179.2° | 179.7° |
| CAJ | CAH | CAG | HAH | 180.0° | 180.0° |
| CAJ | CAH | CAG | CAI | 0.2° | 0.0° |
| CAJ | CAH | CAG | HAG | 179.8° | 180.0° |
| CAH | CAG | CAI | HAG | 180.0° | 180.0° |
| CAH | CAG | CAI | CAK | 0.2° | 0.2° |
| CAG | CAH | CAJ | HAJ | 179.9° | 180.0° |
| CAH | CAG | CAI | HAI | 179.8° | 179.9° |
| CAG | CAI | CAK | HAI | 180.0° | 179.9° |
| CAG | CAI | CAK | HAK | 179.2° | 179.8° |
| CAI | CAG | CAH | HAH | 179.8° | 180.0° |
| CAK | CAI | CAG | HAG | 179.8° | 179.8° |
| CAP | CAS | OAC | CAU | 179.8° | 179.9° |
| CAP | CAS | CAU | CAO | 161.3° | 180.0° |
| CAP | CAS | CAU | CAN | 18.7° | 0.3° |
| CAS | CAP | CAX | HAX | 56.0° | 54.8° |
| CAS | CAP | HAP1 | HAP2 | 118.6° | 119.9° |
| OAC | CAS | CAU | CAO | 18.5° | 0.0° |
| OAC | CAS | CAU | CAN | 161.5° | 179.7° |
| OAC | CAS | CAP | HAP1 | 92.1° | 122.4° |
| OAC | CAS | CAP | HAP2 | 148.8° | 117.7° |
| CAS | CAU | CAO | CAN | 180.0° | 179.7° |
| CAS | CAU | CAO | CAM | 179.3° | 180.0° |
| CAS | CAU | CAN | CAL | 179.3° | 179.7° |
| CAU | CAS | CAP | HAP1 | 88.0° | 57.7° |
| CAU | CAS | CAP | HAP2 | 31.1° | 62.2° |
| CAS | CAU | CAO | HAO | 0.7° | 0.0° |
| CAS | CAU | CAN | HAN | 0.7° | 0.0° |
| CAU | CAO | CAM | HAO | 180.0° | 180.0° |
| CAU | CAO | CAM | CAT | 0.7° | 0.1° |
| CAO | CAU | CAN | CAL | 0.7° | 0.6° |
| CAO | CAU | CAN | HAN | 179.3° | 179.7° |
| CAU | CAO | CAM | HAM | 179.3° | 180.0° |
| CAN | CAU | CAO | CAM | 0.7° | 0.3° |
| CAU | CAN | CAL | CAT | 0.6° | 0.5° |
| CAU | CAN | CAL | HAN | 180.0° | 179.7° |
| CAN | CAU | CAO | HAO | 179.3° | 179.7° |
| CAU | CAN | CAL | HAL | 179.4° | 179.6° |
| CAO | CAM | CAT | HAM | 180.0° | 180.0° |
| CAO | CAM | CAT | C36 | 180.0° | 180.0° |
| CAO | CAM | CAT | CAL | 0.7° | 0.1° |
| CAM | CAT | C36 | CAL | 179.3° | 179.9° |
| CAM | CAT | C36 | F39 | 47.0° | 90.0° |
| CAM | CAT | C36 | F38 | 72.7° | 150.0° |
| CAM | CAT | C36 | F37 | 166.8° | 30.0° |
| CAM | CAT | CAL | CAN | 0.6° | 0.2° |
| CAT | CAM | CAO | HAO | 179.3° | 180.0° |
| CAM | CAT | CAL | HAL | 179.4° | 180.0° |
| CAT | C36 | F39 | F38 | 121.1° | 120.0° |
| CAT | C36 | F39 | F37 | 119.9° | 120.0° |
| CAT | C36 | F38 | F37 | 120.8° | 120.0° |
| C36 | CAT | CAL | CAN | 179.9° | 179.7° |
| C36 | CAT | CAM | HAM | 0.0° | 0.1° |
| C36 | CAT | CAL | HAL | 0.1° | 0.1° |
| CAL | CAT | C36 | F39 | 132.3° | 89.9° |
| CAL | CAT | C36 | F38 | 108.0° | 30.1° |
| CAL | CAT | C36 | F37 | 12.5° | 150.1° |
| CAT | CAL | CAN | HAL | 180.0° | 179.8° |
| CAT | CAL | CAN | HAN | 179.4° | 179.8° |
| CAL | CAT | CAM | HAM | 179.3° | 180.0° |
| F39 | C36 | F38 | F37 | 119.1° | 120.0° |
| HAW | CAW | CAX | HAX | 165.4° | 56.6° |
| HAX | CAX | CAP | HAP1 | 64.5° | 174.8° |
| HAX | CAX | CAP | HAP2 | 176.4° | 65.2° |
| HAJ | CAJ | CAH | HAH | 0.1° | 0.0° |
| HAK | CAK | CAI | HAI | 0.8° | 0.1° |
| HAH | CAH | CAG | HAG | 0.2° | 0.1° |
| HAG | CAG | CAI | HAI | 0.2° | 0.0° |
| HAO | CAO | CAM | HAM | 0.8° | 0.0° |
| HAN | CAN | CAL | HAL | 0.6° | 0.1° |
