3FF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAU | doub | 1.22Å | 1.23Å | |
| OAB | CAO | sing | 1.43Å | 1.42Å | |
| OAC | CBE | sing | 1.43Å | 1.43Å | |
| FAD | CAV | sing | 1.35Å | 1.36Å | |
| FAE | CAX | sing | 1.35Å | 1.37Å | |
| CAF | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAK | sing | 1.36Å | 1.38Å | Aromatic |
| CAG | CAW | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAI | sing | 1.38Å | 1.41Å | Aromatic |
| CAH | CAY | doub | 1.39Å | 1.40Å | Aromatic |
| CAI | CAZ | doub | 1.39Å | 1.40Å | Aromatic |
| CAJ | CBB | sing | 1.39Å | 1.38Å | Aromatic |
| CAK | CBC | doub | 1.41Å | 1.39Å | Aromatic |
| CAL | CAV | doub | 1.38Å | 1.40Å | Aromatic |
| CAL | CAX | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | CAW | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | CBA | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CAY | sing | 1.39Å | 1.38Å | Aromatic |
| CAN | CBD | doub | 1.39Å | 1.38Å | Aromatic |
| CAO | CBE | sing | 1.53Å | 1.53Å | |
| CAP | CAQ | sing | 1.50Å | 1.53Å | |
| CAP | CAZ | sing | 1.50Å | 1.50Å | |
| CAQ | CBA | sing | 1.51Å | 1.55Å | |
| CAR | OAT | sing | 1.43Å | 1.46Å | |
| CAR | CBE | sing | 1.53Å | 1.55Å | |
| NAS | CAW | sing | 1.39Å | 1.35Å | |
| NAS | CBB | sing | 1.40Å | 1.33Å | |
| OAT | CAY | sing | 1.36Å | 1.37Å | |
| CAU | CBC | sing | 1.47Å | 1.52Å | |
| CAU | CBD | sing | 1.48Å | 1.53Å | |
| CAX | CBB | doub | 1.39Å | 1.42Å | Aromatic |
| CAZ | CBD | sing | 1.38Å | 1.39Å | Aromatic |
| CBA | CBC | sing | 1.39Å | 1.39Å | Aromatic |
| OAB | HOAB | sing | 0.97Å | 0.95Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | 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 | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAP | HAPA | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| CAQ | HAQA | sing | 1.09Å | 1.10Å | |
| CAR | HAR | sing | 1.09Å | 1.10Å | |
| CAR | HARA | sing | 1.09Å | 1.10Å | |
| NAS | HNAS | sing | 0.97Å | 1.00Å | |
| CBE | HBE | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAU | CBC | 122.2° | 119.2° |
| OAA | CAU | CBD | 120.4° | 119.2° |
| OAB | CAO | CBE | 102.9° | 109.5° |
| CAO | OAB | HOAB | 109.5° | 113.9° |
| OAB | CAO | HAO | 111.7° | 109.5° |
| OAB | CAO | HAOA | 111.7° | 109.4° |
| OAC | CBE | CAO | 107.0° | 109.4° |
| OAC | CBE | CAR | 111.4° | 109.5° |
| CBE | OAC | HOAC | 109.5° | 114.0° |
| OAC | CBE | HBE | 111.4° | 109.5° |
| FAD | CAV | CAF | 119.9° | 119.9° |
| FAD | CAV | CAL | 120.2° | 119.9° |
| FAE | CAX | CAL | 117.0° | 120.1° |
| FAE | CAX | CBB | 123.9° | 120.0° |
| CAJ | CAF | CAV | 119.4° | 120.1° |
| CAF | CAJ | CBB | 121.1° | 120.0° |
| CAJ | CAF | HAF | 120.3° | 119.9° |
| CAF | CAJ | HAJ | 119.5° | 120.0° |
| CAF | CAV | CAL | 119.9° | 120.1° |
| CAV | CAF | HAF | 120.3° | 120.0° |
| CAK | CAG | CAW | 120.7° | 119.2° |
| CAG | CAK | CBC | 119.4° | 120.9° |
| CAK | CAG | HAG | 119.6° | 120.4° |
| CAG | CAK | HAK | 120.3° | 119.5° |
| CAG | CAW | CAM | 119.5° | 120.0° |
| CAG | CAW | NAS | 120.9° | 120.0° |
| CAW | CAG | HAG | 119.7° | 120.4° |
| CAI | CAH | CAY | 120.4° | 120.7° |
| CAH | CAI | CAZ | 117.4° | 119.7° |
| CAI | CAH | HAH | 119.8° | 119.7° |
| CAH | CAI | HAI | 121.3° | 120.2° |
| CAH | CAY | CAN | 120.9° | 119.8° |
| CAH | CAY | OAT | 122.7° | 120.1° |
| CAY | CAH | HAH | 119.8° | 119.7° |
| CAI | CAZ | CAP | 113.8° | 120.1° |
| CAI | CAZ | CBD | 121.5° | 119.7° |
| CAZ | CAI | HAI | 121.3° | 120.2° |
| CAJ | CBB | NAS | 115.9° | 120.0° |
| CAJ | CBB | CAX | 119.8° | 119.9° |
| CBB | CAJ | HAJ | 119.4° | 120.0° |
| CAK | CBC | CAU | 113.5° | 116.1° |
| CAK | CBC | CBA | 120.8° | 120.2° |
| CBC | CAK | HAK | 120.3° | 119.6° |
| CAV | CAL | CAX | 120.7° | 120.0° |
| CAV | CAL | HAL | 119.7° | 120.0° |
| CAL | CAX | CBB | 119.2° | 119.9° |
| CAX | CAL | HAL | 119.7° | 120.0° |
| CAW | CAM | CBA | 120.6° | 121.5° |
| CAM | CAW | NAS | 119.6° | 120.0° |
| CAW | CAM | HAM | 119.7° | 119.2° |
| CAM | CBA | CAQ | 110.9° | 113.9° |
| CAM | CBA | CBC | 119.0° | 118.2° |
| CBA | CAM | HAM | 119.7° | 119.2° |
| CAY | CAN | CBD | 119.0° | 118.9° |
| CAN | CAY | OAT | 116.4° | 120.1° |
| CAY | CAN | HAN | 120.5° | 120.5° |
| CAN | CBD | CAU | 112.8° | 121.4° |
| CAN | CBD | CAZ | 120.7° | 121.2° |
| CBD | CAN | HAN | 120.5° | 120.6° |
| CAO | CBE | CAR | 113.5° | 109.5° |
| CBE | CAO | HAO | 111.7° | 109.5° |
| CBE | CAO | HAOA | 111.7° | 109.4° |
| CAO | CBE | HBE | 109.1° | 109.4° |
| CAQ | CAP | CAZ | 101.3° | 113.2° |
| CAP | CAQ | CBA | 115.6° | 115.1° |
| CAQ | CAP | HAP | 112.3° | 108.7° |
| CAQ | CAP | HAPA | 112.3° | 108.7° |
| CAP | CAQ | HAQ | 107.5° | 108.3° |
| CAP | CAQ | HAQA | 107.5° | 108.4° |
| CAP | CAZ | CBD | 124.6° | 120.2° |
| CAZ | CAP | HAP | 112.3° | 108.7° |
| CAZ | CAP | HAPA | 112.3° | 108.8° |
| CAQ | CBA | CBC | 130.1° | 127.8° |
| CBA | CAQ | HAQ | 107.5° | 108.4° |
| CBA | CAQ | HAQA | 107.5° | 108.4° |
| OAT | CAR | CBE | 108.2° | 109.5° |
| CAR | OAT | CAY | 117.6° | 117.0° |
| OAT | CAR | HAR | 109.9° | 109.5° |
| OAT | CAR | HARA | 109.9° | 109.5° |
| CBE | CAR | HAR | 109.9° | 109.5° |
| CBE | CAR | HARA | 109.9° | 109.5° |
| CAR | CBE | HBE | 104.5° | 109.5° |
| CAW | NAS | CBB | 119.3° | 120.0° |
| CAW | NAS | HNAS | 120.4° | 120.0° |
| NAS | CBB | CAX | 124.2° | 120.1° |
| CBB | NAS | HNAS | 120.3° | 120.0° |
| CBC | CAU | CBD | 116.3° | 121.6° |
| CAU | CBC | CBA | 125.6° | 123.7° |
| CAU | CBD | CAZ | 126.5° | 117.4° |
| HAO | CAO | HAOA | 107.1° | 109.5° |
| HAP | CAP | HAPA | 106.5° | 108.6° |
| HAQ | CAQ | HAQA | 111.4° | 108.1° |
| HAR | CAR | HARA | 109.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAU | CBC | CAK | 12.2° | 43.9° |
| OAA | CAU | CBD | CAN | 38.6° | 62.1° |
| OAA | CAU | CBC | CBD | 168.0° | 179.9° |
| OAA | CAU | CBD | CAZ | 143.6° | 117.4° |
| OAA | CAU | CBC | CBA | 171.0° | 137.1° |
| OAB | CAO | CBE | OAC | 101.7° | 65.0° |
| OAB | CAO | CBE | HAO | 120.0° | 120.1° |
| OAB | CAO | CBE | HAOA | 120.0° | 119.9° |
| OAB | CAO | CBE | CAR | 135.0° | 175.0° |
| OAB | CAO | HAO | HAOA | 122.7° | 120.0° |
| OAB | CAO | CBE | HBE | 18.9° | 54.9° |
| OAC | CBE | CAO | CAR | 123.3° | 120.0° |
| OAC | CBE | CAO | HBE | 120.6° | 120.0° |
| OAC | CBE | CAR | OAT | 174.5° | 65.0° |
| OAC | CBE | CAR | HBE | 120.4° | 120.0° |
| OAC | CBE | CAO | HAO | 18.3° | 55.0° |
| OAC | CBE | CAO | HAOA | 138.3° | 175.0° |
| OAC | CBE | CAR | HAR | 54.5° | 175.0° |
| OAC | CBE | CAR | HARA | 65.5° | 55.0° |
| FAD | CAV | CAF | CAJ | 178.9° | 180.0° |
| FAD | CAV | CAF | CAL | 179.9° | 180.0° |
| FAD | CAV | CAL | CAX | 179.3° | 179.9° |
| FAD | CAV | CAF | HAF | 1.1° | 0.2° |
| FAD | CAV | CAL | HAL | 0.7° | 0.0° |
| FAE | CAX | CBB | CAJ | 179.2° | 180.0° |
| FAE | CAX | CAL | CAV | 179.0° | 180.0° |
| FAE | CAX | CAL | CBB | 179.2° | 180.0° |
| FAE | CAX | CBB | NAS | 0.1° | 0.0° |
| FAE | CAX | CAL | HAL | 0.9° | 0.1° |
| CAJ | CAF | CAV | HAF | 180.0° | 179.8° |
| CAF | CAJ | CBB | HAJ | 180.0° | 179.9° |
| CAJ | CAF | CAV | CAL | 1.2° | 0.0° |
| CAF | CAJ | CBB | NAS | 179.6° | 180.0° |
| CAF | CAJ | CBB | CAX | 0.4° | 0.1° |
| CAV | CAF | CAJ | CBB | 1.0° | 0.1° |
| CAF | CAV | CAL | CAX | 0.8° | 0.1° |
| CAV | CAF | CAJ | HAJ | 179.0° | 180.0° |
| CAF | CAV | CAL | HAL | 179.2° | 180.0° |
| CAK | CAG | CAW | HAG | 180.0° | 179.6° |
| CAG | CAK | CBC | HAK | 180.0° | 180.0° |
| CAK | CAG | CAW | CAM | 1.0° | 0.6° |
| CAK | CAG | CAW | NAS | 179.5° | 179.3° |
| CAG | CAK | CBC | CAU | 178.1° | 178.3° |
| CAG | CAK | CBC | CBA | 1.2° | 0.7° |
| CAW | CAG | CAK | CBC | 1.2° | 0.2° |
| CAG | CAW | CAM | NAS | 179.5° | 180.0° |
| CAG | CAW | CAM | CBA | 0.7° | 0.2° |
| CAG | CAW | NAS | CBB | 1.8° | 42.1° |
| CAW | CAG | CAK | HAK | 178.8° | 179.9° |
| CAG | CAW | CAM | HAM | 179.3° | 179.8° |
| CAG | CAW | NAS | HNAS | 178.2° | 137.8° |
| CAI | CAH | CAY | HAH | 180.0° | 179.9° |
| CAH | CAI | CAZ | HAI | 180.0° | 179.9° |
| CAI | CAH | CAY | CAN | 0.6° | 0.2° |
| CAH | CAI | CAZ | CAP | 178.6° | 179.3° |
| CAI | CAH | CAY | OAT | 179.9° | 179.8° |
| CAH | CAI | CAZ | CBD | 0.3° | 0.4° |
| CAY | CAH | CAI | CAZ | 1.0° | 0.0° |
| CAH | CAY | CAN | OAT | 179.4° | 180.0° |
| CAH | CAY | CAN | CBD | 0.4° | 0.1° |
| CAH | CAY | OAT | CAR | 23.4° | 0.0° |
| CAY | CAH | CAI | HAI | 179.0° | 179.9° |
| CAH | CAY | CAN | HAN | 179.6° | 179.9° |
| CAI | CAZ | CBD | CAN | 0.8° | 0.5° |
| CAI | CAZ | CAP | CAQ | 107.9° | 107.8° |
| CAI | CAZ | CAP | CBD | 178.3° | 179.6° |
| CAI | CAZ | CBD | CAU | 178.4° | 179.1° |
| CAZ | CAI | CAH | HAH | 179.0° | 179.9° |
| CAI | CAZ | CAP | HAP | 132.1° | 131.2° |
| CAI | CAZ | CAP | HAPA | 12.1° | 13.1° |
| CAJ | CBB | CAX | CAL | 0.0° | 0.0° |
| CAJ | CBB | NAS | CAW | 119.1° | 7.7° |
| CAJ | CBB | NAS | CAX | 179.1° | 179.9° |
| CBB | CAJ | CAF | HAF | 178.9° | 179.7° |
| CAJ | CBB | NAS | HNAS | 60.9° | 172.4° |
| CAK | CBC | CBA | CAM | 0.9° | 1.1° |
| CAK | CBC | CBA | CAQ | 179.2° | 177.9° |
| CAK | CBC | CAU | CBA | 176.8° | 179.0° |
| CAK | CBC | CAU | CBD | 155.7° | 136.2° |
| CBC | CAK | CAG | HAG | 178.8° | 179.4° |
| CAV | CAL | CAX | HAL | 180.0° | 179.9° |
| CAV | CAL | CAX | CBB | 0.2° | 0.1° |
| CAL | CAV | CAF | HAF | 178.8° | 179.8° |
| CAL | CAX | CBB | NAS | 179.1° | 179.9° |
| CAW | CAM | CBA | HAM | 180.0° | 180.0° |
| CAW | CAM | CBA | CAQ | 179.3° | 178.5° |
| CAM | CAW | NAS | CBB | 178.7° | 137.9° |
| CAW | CAM | CBA | CBC | 0.7° | 0.6° |
| CAM | CAW | CAG | HAG | 179.0° | 179.0° |
| CAM | CAW | NAS | HNAS | 1.3° | 42.2° |
| CAM | CBA | CAQ | CAP | 147.7° | 166.5° |
| CAM | CBA | CAQ | CBC | 178.4° | 179.0° |
| CBA | CAM | CAW | NAS | 179.8° | 179.7° |
| CAM | CBA | CBC | CAU | 177.5° | 177.9° |
| CAM | CBA | CAQ | HAQ | 92.3° | 72.0° |
| CAM | CBA | CAQ | HAQA | 27.7° | 45.1° |
| CAY | CAN | CBD | HAN | 180.0° | 180.0° |
| CAN | CAY | OAT | CAR | 157.2° | 180.0° |
| CAY | CAN | CBD | CAU | 179.1° | 179.3° |
| CAY | CAN | CBD | CAZ | 1.1° | 0.3° |
| CAN | CAY | CAH | HAH | 179.4° | 179.7° |
| CAN | CBD | CAZ | CAP | 177.4° | 179.1° |
| CBD | CAN | CAY | OAT | 178.9° | 179.9° |
| CAN | CBD | CAU | CBC | 129.6° | 117.9° |
| CAN | CBD | CAU | CAZ | 177.8° | 179.6° |
| CAO | CBE | CAR | OAT | 53.7° | 175.0° |
| CAO | CBE | CAR | HBE | 118.8° | 120.0° |
| CBE | CAO | OAB | HOAB | 180.0° | 180.0° |
| CAO | CBE | OAC | HOAC | 180.0° | 60.0° |
| CBE | CAO | HAO | HAOA | 122.6° | 120.0° |
| CAO | CBE | CAR | HAR | 66.3° | 55.0° |
| CAO | CBE | CAR | HARA | 173.7° | 64.9° |
| CAQ | CAP | CAZ | HAP | 120.0° | 120.9° |
| CAQ | CAP | CAZ | HAPA | 120.0° | 121.0° |
| CAP | CAQ | CBA | HAQ | 120.0° | 121.4° |
| CAP | CAQ | CBA | HAQA | 120.0° | 121.5° |
| CAQ | CAP | CAZ | CBD | 70.4° | 71.8° |
| CAP | CAQ | CBA | CBC | 30.7° | 12.5° |
| CAQ | CAP | HAP | HAPA | 123.3° | 118.2° |
| CAP | CAQ | HAQ | HAQA | 117.5° | 117.2° |
| CAZ | CAP | CAQ | CBA | 78.0° | 68.3° |
| CAP | CAZ | CBD | CAU | 0.3° | 1.3° |
| CAP | CAZ | CAI | HAI | 1.4° | 0.6° |
| CAZ | CAP | HAP | HAPA | 123.3° | 118.2° |
| CAZ | CAP | CAQ | HAQ | 42.0° | 53.2° |
| CAZ | CAP | CAQ | HAQA | 162.0° | 170.3° |
| CAQ | CBA | CBC | CAU | 4.2° | 3.2° |
| CAQ | CBA | CAM | HAM | 0.7° | 1.6° |
| CBA | CAQ | CAP | HAP | 42.0° | 52.6° |
| CBA | CAQ | CAP | HAPA | 162.0° | 170.7° |
| CBA | CAQ | HAQ | HAQA | 117.5° | 117.2° |
| OAT | CAR | CBE | HAR | 120.0° | 120.0° |
| OAT | CAR | CBE | HARA | 120.0° | 120.0° |
| OAT | CAR | HAR | HARA | 120.5° | 120.0° |
| OAT | CAR | CBE | HBE | 65.1° | 55.1° |
| CBE | CAR | OAT | CAY | 179.8° | 180.0° |
| CAR | CBE | OAC | HOAC | 55.4° | 60.0° |
| CAR | CBE | CAO | HAO | 105.0° | 65.0° |
| CAR | CBE | CAO | HAOA | 15.0° | 55.0° |
| CBE | CAR | HAR | HARA | 120.5° | 120.0° |
| CAW | NAS | CBB | HNAS | 180.0° | 179.9° |
| CAW | NAS | CBB | CAX | 60.0° | 172.4° |
| NAS | CAW | CAG | HAG | 0.5° | 1.1° |
| NAS | CAW | CAM | HAM | 0.2° | 0.2° |
| NAS | CBB | CAJ | HAJ | 0.4° | 0.1° |
| OAT | CAY | CAH | HAH | 0.1° | 0.3° |
| OAT | CAY | CAN | HAN | 1.1° | 0.1° |
| CAY | OAT | CAR | HAR | 59.8° | 60.0° |
| CAY | OAT | CAR | HARA | 60.2° | 60.0° |
| CBC | CAU | CBD | CAZ | 48.2° | 62.5° |
| CAU | CBC | CAK | HAK | 1.9° | 1.7° |
| CBD | CAU | CBC | CBA | 21.1° | 42.8° |
| CAU | CBD | CAN | HAN | 0.9° | 0.7° |
| CAX | CBB | CAJ | HAJ | 179.6° | 180.0° |
| CBB | CAX | CAL | HAL | 179.8° | 180.0° |
| CAX | CBB | NAS | HNAS | 120.0° | 7.5° |
| CBD | CAZ | CAI | HAI | 179.7° | 179.7° |
| CAZ | CBD | CAN | HAN | 178.9° | 179.7° |
| CBD | CAZ | CAP | HAP | 49.6° | 49.1° |
| CBD | CAZ | CAP | HAPA | 169.6° | 167.2° |
| CBA | CBC | CAK | HAK | 178.8° | 179.2° |
| CBC | CBA | CAM | HAM | 179.3° | 179.3° |
| CBC | CBA | CAQ | HAQ | 89.3° | 109.0° |
| CBC | CBA | CAQ | HAQA | 150.7° | 133.9° |
| HOAB | OAB | CAO | HAO | 60.0° | 59.9° |
| HOAB | OAB | CAO | HAOA | 60.0° | 60.1° |
| HOAC | OAC | CBE | HBE | 60.8° | 179.9° |
| HAF | CAF | CAJ | HAJ | 1.0° | 0.2° |
| HAG | CAG | CAK | HAK | 1.2° | 0.5° |
| HAH | CAH | CAI | HAI | 0.9° | 0.2° |
| HAO | CAO | CBE | HBE | 138.9° | 175.0° |
| HAOA | CAO | CBE | HBE | 101.1° | 65.0° |
| HAP | CAP | CAQ | HAQ | 162.0° | 174.1° |
| HAP | CAP | CAQ | HAQA | 78.0° | 68.8° |
| HAPA | CAP | CAQ | HAQ | 78.0° | 67.8° |
| HAPA | CAP | CAQ | HAQA | 42.0° | 49.3° |
| HAR | CAR | CBE | HBE | 174.9° | 65.0° |
| HARA | CAR | CBE | HBE | 54.9° | 175.1° |
