FHI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FAT | CAN | sing | 1.35Å | 1.34Å | |
| CAN | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | CAO | doub | 1.39Å | 1.38Å | Aromatic |
| CAM | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | HAM | sing | 1.08Å | 1.10Å | |
| CAF | FAE | sing | 1.35Å | 1.35Å | |
| CAF | CAG | sing | 1.39Å | 1.39Å | Aromatic |
| CAG | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.10Å | |
| CAH | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.10Å | |
| CAO | CAP | sing | 1.48Å | 1.39Å | Aromatic |
| CAP | CAI | doub | 1.39Å | 1.38Å | Aromatic |
| CAP | CAQ | sing | 1.40Å | 1.40Å | Aromatic |
| CAI | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.10Å | |
| CAJ | CAC | sing | 1.48Å | 1.50Å | |
| CAJ | CAK | doub | 1.40Å | 1.39Å | Aromatic |
| CAC | OAD | sing | 1.35Å | 1.25Å | |
| CAC | OAB | doub | 1.21Å | 1.25Å | |
| OAD | HAD | sing | 0.97Å | 0.95Å | |
| CAQ | CAR | doub | 1.38Å | 1.40Å | Aromatic |
| CAQ | HAQ | sing | 1.08Å | 1.10Å | |
| CAR | IAS | sing | 2.09Å | 2.10Å | |
| CAR | CAK | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | OAL | sing | 1.36Å | 1.33Å | |
| OAL | HAL | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FAT | CAN | CAM | 120.0° | 120.1° |
| FAT | CAN | CAO | 120.2° | 120.0° |
| CAM | CAN | CAO | 119.9° | 119.9° |
| CAN | CAM | CAF | 120.1° | 120.1° |
| CAN | CAM | HAM | 119.9° | 120.0° |
| CAN | CAO | CAH | 120.0° | 119.8° |
| CAN | CAO | CAP | 121.1° | 120.2° |
| CAF | CAM | HAM | 119.9° | 119.9° |
| CAM | CAF | FAE | 120.2° | 120.0° |
| CAM | CAF | CAG | 120.0° | 120.2° |
| FAE | CAF | CAG | 119.8° | 119.9° |
| CAF | CAG | CAH | 119.8° | 120.2° |
| CAF | CAG | HAG | 120.1° | 119.9° |
| CAH | CAG | HAG | 120.1° | 119.9° |
| CAG | CAH | CAO | 120.3° | 119.9° |
| CAG | CAH | HAH | 119.7° | 120.1° |
| CAO | CAH | HAH | 120.0° | 120.0° |
| CAH | CAO | CAP | 119.0° | 120.0° |
| CAO | CAP | CAI | 117.9° | 119.9° |
| CAO | CAP | CAQ | 122.3° | 120.0° |
| CAI | CAP | CAQ | 119.8° | 120.0° |
| CAP | CAI | CAJ | 120.1° | 119.8° |
| CAP | CAI | HAI | 119.9° | 120.1° |
| CAP | CAQ | CAR | 120.0° | 120.3° |
| CAP | CAQ | HAQ | 120.0° | 119.8° |
| CAJ | CAI | HAI | 120.0° | 120.1° |
| CAI | CAJ | CAC | 118.8° | 120.1° |
| CAI | CAJ | CAK | 120.2° | 119.7° |
| CAC | CAJ | CAK | 121.1° | 120.1° |
| CAJ | CAC | OAD | 119.3° | 120.0° |
| CAJ | CAC | OAB | 118.6° | 120.0° |
| CAJ | CAK | CAR | 120.4° | 119.9° |
| CAJ | CAK | OAL | 120.0° | 120.0° |
| OAD | CAC | OAB | 122.1° | 120.0° |
| CAC | OAD | HAD | 119.2° | 120.0° |
| CAR | CAQ | HAQ | 120.0° | 119.9° |
| CAQ | CAR | IAS | 121.5° | 119.8° |
| CAQ | CAR | CAK | 119.5° | 120.3° |
| IAS | CAR | CAK | 119.0° | 119.9° |
| CAR | CAK | OAL | 119.6° | 120.0° |
| CAK | OAL | HAL | 120.0° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FAT | CAN | CAM | CAO | 179.7° | 179.4° |
| FAT | CAN | CAM | CAF | 180.0° | 180.0° |
| FAT | CAN | CAM | HAM | 0.0° | 0.4° |
| FAT | CAN | CAO | CAH | 179.8° | 180.0° |
| FAT | CAN | CAO | CAP | 0.5° | 0.3° |
| CAN | CAM | CAF | HAM | 180.0° | 179.6° |
| CAN | CAM | CAF | FAE | 179.9° | 179.7° |
| CAN | CAM | CAF | CAG | 0.0° | 0.3° |
| CAM | CAN | CAO | CAH | 0.5° | 0.6° |
| CAM | CAN | CAO | CAP | 179.8° | 179.7° |
| CAO | CAN | CAM | CAF | 0.3° | 0.7° |
| CAO | CAN | CAM | HAM | 179.7° | 179.7° |
| CAN | CAO | CAH | CAG | 0.4° | 0.3° |
| CAN | CAO | CAH | CAP | 179.4° | 179.6° |
| CAN | CAO | CAH | HAH | 179.6° | 179.8° |
| CAN | CAO | CAP | CAI | 122.8° | 60.3° |
| CAN | CAO | CAP | CAQ | 57.8° | 119.6° |
| CAM | CAF | FAE | CAG | 179.9° | 180.0° |
| CAM | CAF | CAG | CAH | 0.1° | 0.0° |
| CAM | CAF | CAG | HAG | 179.9° | 179.9° |
| HAM | CAM | CAF | FAE | 0.1° | 0.1° |
| HAM | CAM | CAF | CAG | 180.0° | 180.0° |
| FAE | CAF | CAG | CAH | 180.0° | 180.0° |
| FAE | CAF | CAG | HAG | 0.0° | 0.1° |
| CAF | CAG | CAH | HAG | 180.0° | 179.9° |
| CAF | CAG | CAH | CAO | 0.1° | 0.0° |
| CAF | CAG | CAH | HAH | 179.9° | 179.9° |
| CAG | CAH | CAO | HAH | 180.0° | 179.9° |
| CAG | CAH | CAO | CAP | 179.7° | 180.0° |
| HAG | CAG | CAH | CAO | 179.9° | 179.9° |
| HAG | CAG | CAH | HAH | 0.1° | 0.0° |
| CAH | CAO | CAP | CAI | 56.5° | 120.1° |
| CAH | CAO | CAP | CAQ | 122.9° | 60.0° |
| HAH | CAH | CAO | CAP | 0.3° | 0.2° |
| CAO | CAP | CAI | CAQ | 179.5° | 179.9° |
| CAO | CAP | CAI | CAJ | 179.7° | 180.0° |
| CAO | CAP | CAI | HAI | 0.3° | 0.0° |
| CAO | CAP | CAQ | CAR | 179.7° | 180.0° |
| CAO | CAP | CAQ | HAQ | 0.2° | 0.0° |
| CAP | CAI | CAJ | HAI | 180.0° | 180.0° |
| CAP | CAI | CAJ | CAC | 179.9° | 180.0° |
| CAP | CAI | CAJ | CAK | 0.1° | 0.2° |
| CAI | CAP | CAQ | CAR | 0.3° | 0.0° |
| CAI | CAP | CAQ | HAQ | 179.7° | 179.9° |
| CAQ | CAP | CAI | CAJ | 0.3° | 0.0° |
| CAQ | CAP | CAI | HAI | 179.7° | 179.9° |
| CAP | CAQ | CAR | HAQ | 180.0° | 180.0° |
| CAP | CAQ | CAR | IAS | 179.8° | 180.0° |
| CAP | CAQ | CAR | CAK | 0.2° | 0.2° |
| CAI | CAJ | CAC | CAK | 180.0° | 179.8° |
| CAI | CAJ | CAC | OAD | 174.7° | 0.0° |
| CAI | CAJ | CAC | OAB | 5.3° | 179.9° |
| CAI | CAJ | CAK | CAR | 0.0° | 0.5° |
| CAI | CAJ | CAK | OAL | 180.0° | 180.0° |
| HAI | CAI | CAJ | CAC | 0.1° | 0.0° |
| HAI | CAI | CAJ | CAK | 179.9° | 179.8° |
| CAJ | CAC | OAD | OAB | 179.9° | 179.9° |
| CAJ | CAC | OAD | HAD | 180.0° | 180.0° |
| CAC | CAJ | CAK | CAR | 180.0° | 179.7° |
| CAC | CAJ | CAK | OAL | 0.0° | 0.2° |
| CAK | CAJ | CAC | OAD | 5.4° | 179.8° |
| CAK | CAJ | CAC | OAB | 174.7° | 0.3° |
| CAJ | CAK | CAR | CAQ | 0.1° | 0.5° |
| CAJ | CAK | CAR | IAS | 180.0° | 179.8° |
| CAJ | CAK | CAR | OAL | 180.0° | 179.5° |
| CAJ | CAK | OAL | HAL | 180.0° | 90.5° |
| OAB | CAC | OAD | HAD | 0.1° | 0.1° |
| CAQ | CAR | IAS | CAK | 180.0° | 179.7° |
| CAQ | CAR | CAK | OAL | 179.9° | 180.0° |
| HAQ | CAQ | CAR | IAS | 0.2° | 0.1° |
| HAQ | CAQ | CAR | CAK | 179.8° | 179.8° |
| IAS | CAR | CAK | OAL | 0.1° | 0.3° |
| CAR | CAK | OAL | HAL | 0.1° | 90.0° |
