IFA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FAF | CAT | sing | 1.35Å | 1.34Å | |
| CAT | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAT | CAY | doub | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAS | doub | 1.39Å | 1.38Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAS | FAE | sing | 1.35Å | 1.35Å | |
| CAS | CAH | sing | 1.39Å | 1.40Å | Aromatic |
| CAH | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | CAY | sing | 1.39Å | 1.41Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAY | CAW | sing | 1.48Å | 1.44Å | Aromatic |
| CAW | CAL | doub | 1.39Å | 1.40Å | Aromatic |
| CAW | CAK | sing | 1.40Å | 1.41Å | Aromatic |
| CAL | CAX | sing | 1.40Å | 1.46Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAK | CAU | doub | 1.38Å | 1.45Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAU | IAG | sing | 2.10Å | 2.11Å | |
| CAU | CAV | sing | 1.39Å | 1.45Å | Aromatic |
| CAV | CAX | doub | 1.40Å | 1.58Å | Aromatic |
| CAV | OAD | sing | 1.36Å | 1.24Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| CAX | CAR | sing | 1.48Å | 1.57Å | |
| CAR | OAC | doub | 1.22Å | 1.25Å | |
| CAR | NAO | sing | 1.35Å | 1.34Å | |
| NAO | CAM | sing | 1.46Å | 1.47Å | |
| NAO | HNAO | sing | 0.97Å | 1.00Å | |
| CAM | CAN | sing | 1.53Å | 1.53Å | |
| CAM | HAM1 | sing | 1.09Å | 1.10Å | |
| CAM | HAM2 | sing | 1.09Å | 1.10Å | |
| CAN | CAQ | sing | 1.51Å | 1.51Å | |
| CAN | HAN1 | sing | 1.09Å | 1.10Å | |
| CAN | HAN2 | sing | 1.09Å | 1.10Å | |
| CAQ | OAP | sing | 1.34Å | 1.46Å | |
| CAQ | OAB | doub | 1.21Å | 1.22Å | |
| OAP | CAA | sing | 1.45Å | 1.43Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FAF | CAT | CAJ | 117.0° | 120.0° |
| FAF | CAT | CAY | 120.4° | 120.1° |
| CAJ | CAT | CAY | 122.6° | 119.9° |
| CAT | CAJ | CAS | 120.5° | 120.0° |
| CAT | CAJ | HAJ | 119.7° | 120.0° |
| CAT | CAY | CAI | 116.1° | 119.8° |
| CAT | CAY | CAW | 121.3° | 120.1° |
| CAS | CAJ | HAJ | 119.7° | 120.0° |
| CAJ | CAS | FAE | 119.9° | 119.9° |
| CAJ | CAS | CAH | 118.6° | 120.2° |
| FAE | CAS | CAH | 121.5° | 119.9° |
| CAS | CAH | CAI | 120.5° | 120.1° |
| CAS | CAH | HAH | 119.7° | 119.9° |
| CAI | CAH | HAH | 119.7° | 120.0° |
| CAH | CAI | CAY | 121.6° | 120.0° |
| CAH | CAI | HAI | 119.2° | 120.0° |
| CAY | CAI | HAI | 119.2° | 120.1° |
| CAI | CAY | CAW | 122.6° | 120.1° |
| CAY | CAW | CAL | 121.0° | 120.0° |
| CAY | CAW | CAK | 125.8° | 120.0° |
| CAL | CAW | CAK | 113.1° | 120.1° |
| CAW | CAL | CAX | 121.5° | 119.8° |
| CAW | CAL | HAL | 119.3° | 120.1° |
| CAW | CAK | CAU | 127.2° | 120.3° |
| CAW | CAK | HAK | 116.4° | 119.8° |
| CAX | CAL | HAL | 119.2° | 120.1° |
| CAL | CAX | CAV | 127.8° | 119.8° |
| CAL | CAX | CAR | 109.1° | 120.1° |
| CAU | CAK | HAK | 116.4° | 119.9° |
| CAK | CAU | IAG | 118.0° | 119.9° |
| CAK | CAU | CAV | 126.1° | 120.2° |
| IAG | CAU | CAV | 115.8° | 119.9° |
| CAU | CAV | CAX | 104.1° | 120.0° |
| CAU | CAV | OAD | 135.4° | 120.0° |
| CAX | CAV | OAD | 120.2° | 120.0° |
| CAV | CAX | CAR | 123.1° | 120.1° |
| CAV | OAD | HOAD | 109.5° | 113.9° |
| CAX | CAR | OAC | 126.4° | 120.0° |
| CAX | CAR | NAO | 114.7° | 120.0° |
| OAC | CAR | NAO | 118.8° | 120.0° |
| CAR | NAO | CAM | 130.9° | 120.0° |
| CAR | NAO | HNAO | 114.5° | 120.0° |
| CAM | NAO | HNAO | 114.6° | 120.0° |
| NAO | CAM | CAN | 104.3° | 109.5° |
| NAO | CAM | HAM1 | 111.2° | 109.5° |
| NAO | CAM | HAM2 | 112.3° | 109.5° |
| CAN | CAM | HAM1 | 111.2° | 109.4° |
| CAN | CAM | HAM2 | 112.3° | 109.5° |
| CAM | CAN | CAQ | 114.4° | 109.5° |
| CAM | CAN | HAN1 | 107.9° | 109.4° |
| CAM | CAN | HAN2 | 106.7° | 109.5° |
| HAM1 | CAM | HAM2 | 105.6° | 109.4° |
| CAQ | CAN | HAN1 | 107.9° | 109.5° |
| CAQ | CAN | HAN2 | 106.8° | 109.5° |
| CAN | CAQ | OAP | 120.0° | 120.0° |
| CAN | CAQ | OAB | 121.1° | 120.1° |
| HAN1 | CAN | HAN2 | 113.4° | 109.5° |
| OAP | CAQ | OAB | 118.9° | 120.0° |
| CAQ | OAP | CAA | 120.8° | 117.0° |
| OAP | CAA | HAA1 | 109.5° | 109.5° |
| OAP | CAA | HAA2 | 109.5° | 109.5° |
| OAP | CAA | HAA3 | 109.5° | 109.5° |
| HAA1 | CAA | HAA2 | 109.4° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FAF | CAT | CAJ | CAY | 179.9° | 179.8° |
| FAF | CAT | CAJ | CAS | 179.5° | 180.0° |
| FAF | CAT | CAJ | HAJ | 0.5° | 0.1° |
| FAF | CAT | CAY | CAI | 179.3° | 179.7° |
| FAF | CAT | CAY | CAW | 1.6° | 0.0° |
| CAT | CAJ | CAS | HAJ | 180.0° | 180.0° |
| CAT | CAJ | CAS | FAE | 179.9° | 180.0° |
| CAT | CAJ | CAS | CAH | 0.7° | 0.0° |
| CAJ | CAT | CAY | CAI | 0.8° | 0.5° |
| CAJ | CAT | CAY | CAW | 178.6° | 179.7° |
| CAY | CAT | CAJ | CAS | 0.4° | 0.3° |
| CAY | CAT | CAJ | HAJ | 179.6° | 179.7° |
| CAT | CAY | CAI | CAH | 1.7° | 0.5° |
| CAT | CAY | CAI | CAW | 177.8° | 179.7° |
| CAT | CAY | CAI | HAI | 178.2° | 179.7° |
| CAT | CAY | CAW | CAL | 129.1° | 130.0° |
| CAT | CAY | CAW | CAK | 50.4° | 50.3° |
| CAJ | CAS | FAE | CAH | 179.3° | 180.0° |
| CAJ | CAS | CAH | CAI | 0.2° | 0.0° |
| CAJ | CAS | CAH | HAH | 179.7° | 180.0° |
| HAJ | CAJ | CAS | FAE | 0.0° | 0.0° |
| HAJ | CAJ | CAS | CAH | 179.3° | 180.0° |
| FAE | CAS | CAH | CAI | 179.1° | 180.0° |
| FAE | CAS | CAH | HAH | 0.9° | 0.0° |
| CAS | CAH | CAI | HAH | 180.0° | 180.0° |
| CAS | CAH | CAI | CAY | 1.5° | 0.2° |
| CAS | CAH | CAI | HAI | 178.5° | 180.0° |
| CAH | CAI | CAY | HAI | 180.0° | 179.8° |
| CAH | CAI | CAY | CAW | 179.5° | 179.8° |
| HAH | CAH | CAI | CAY | 178.5° | 179.8° |
| HAH | CAH | CAI | HAI | 1.5° | 0.0° |
| CAI | CAY | CAW | CAL | 53.3° | 49.7° |
| CAI | CAY | CAW | CAK | 127.2° | 130.0° |
| HAI | CAI | CAY | CAW | 0.5° | 0.0° |
| CAY | CAW | CAL | CAK | 179.6° | 179.7° |
| CAY | CAW | CAL | CAX | 179.6° | 180.0° |
| CAY | CAW | CAL | HAL | 0.5° | 0.1° |
| CAY | CAW | CAK | CAU | 179.9° | 179.9° |
| CAY | CAW | CAK | HAK | 0.1° | 0.0° |
| CAW | CAL | CAX | HAL | 180.0° | 180.0° |
| CAL | CAW | CAK | CAU | 0.3° | 0.3° |
| CAL | CAW | CAK | HAK | 179.6° | 179.7° |
| CAW | CAL | CAX | CAV | 1.5° | 0.0° |
| CAW | CAL | CAX | CAR | 179.4° | 180.0° |
| CAK | CAW | CAL | CAX | 0.8° | 0.3° |
| CAK | CAW | CAL | HAL | 179.2° | 179.7° |
| CAW | CAK | CAU | HAK | 180.0° | 179.9° |
| CAW | CAK | CAU | IAG | 179.8° | 180.0° |
| CAW | CAK | CAU | CAV | 2.8° | 0.0° |
| CAL | CAX | CAV | CAU | 3.8° | 0.3° |
| CAL | CAX | CAV | CAR | 179.0° | 180.0° |
| CAL | CAX | CAV | OAD | 178.1° | 180.0° |
| CAL | CAX | CAR | OAC | 3.0° | 180.0° |
| CAL | CAX | CAR | NAO | 179.5° | 0.1° |
| HAL | CAL | CAX | CAV | 178.5° | 180.0° |
| HAL | CAL | CAX | CAR | 0.6° | 0.0° |
| CAK | CAU | IAG | CAV | 177.3° | 180.0° |
| CAK | CAU | CAV | CAX | 4.3° | 0.3° |
| CAK | CAU | CAV | OAD | 177.2° | 180.0° |
| HAK | CAK | CAU | IAG | 0.2° | 0.1° |
| HAK | CAK | CAU | CAV | 177.2° | 180.0° |
| IAG | CAU | CAV | CAX | 178.7° | 179.8° |
| IAG | CAU | CAV | OAD | 5.7° | 0.1° |
| CAU | CAV | CAX | OAD | 174.3° | 179.7° |
| CAU | CAV | OAD | HOAD | 41.0° | 90.0° |
| CAU | CAV | CAX | CAR | 177.2° | 179.7° |
| CAX | CAV | OAD | HOAD | 146.9° | 90.3° |
| CAV | CAX | CAR | OAC | 177.9° | 0.1° |
| CAV | CAX | CAR | NAO | 1.4° | 180.0° |
| OAD | CAV | CAX | CAR | 2.9° | 0.0° |
| CAX | CAR | OAC | NAO | 176.4° | 179.9° |
| CAX | CAR | NAO | CAM | 177.4° | 180.0° |
| CAX | CAR | NAO | HNAO | 2.6° | 0.1° |
| OAC | CAR | NAO | CAM | 0.6° | 0.1° |
| OAC | CAR | NAO | HNAO | 179.4° | 180.0° |
| CAR | NAO | CAM | HNAO | 180.0° | 179.9° |
| CAR | NAO | CAM | CAN | 77.3° | 179.9° |
| CAR | NAO | CAM | HAM1 | 162.7° | 60.0° |
| CAR | NAO | CAM | HAM2 | 44.6° | 60.0° |
| NAO | CAM | CAN | HAM1 | 120.0° | 120.0° |
| NAO | CAM | CAN | HAM2 | 121.9° | 120.1° |
| NAO | CAM | HAM1 | HAM2 | 122.1° | 120.0° |
| NAO | CAM | CAN | CAQ | 140.0° | 180.0° |
| NAO | CAM | CAN | HAN1 | 99.9° | 60.0° |
| NAO | CAM | CAN | HAN2 | 22.2° | 60.0° |
| HNAO | NAO | CAM | CAN | 102.7° | 0.0° |
| HNAO | NAO | CAM | HAM1 | 17.3° | 120.0° |
| HNAO | NAO | CAM | HAM2 | 135.4° | 120.1° |
| CAN | CAM | HAM1 | HAM2 | 122.1° | 120.0° |
| CAM | CAN | CAQ | HAN1 | 120.0° | 120.0° |
| CAM | CAN | CAQ | HAN2 | 117.8° | 120.0° |
| CAM | CAN | HAN1 | HAN2 | 117.9° | 120.0° |
| CAM | CAN | CAQ | OAP | 161.3° | 180.0° |
| CAM | CAN | CAQ | OAB | 18.8° | 0.0° |
| HAM1 | CAM | CAN | CAQ | 20.0° | 60.0° |
| HAM1 | CAM | CAN | HAN1 | 140.0° | 180.0° |
| HAM1 | CAM | CAN | HAN2 | 97.8° | 60.0° |
| HAM2 | CAM | CAN | CAQ | 98.0° | 59.9° |
| HAM2 | CAM | CAN | HAN1 | 22.0° | 60.1° |
| HAM2 | CAM | CAN | HAN2 | 144.1° | 179.9° |
| CAQ | CAN | HAN1 | HAN2 | 118.0° | 120.0° |
| CAN | CAQ | OAP | OAB | 180.0° | 180.0° |
| CAN | CAQ | OAP | CAA | 153.5° | 180.0° |
| HAN1 | CAN | CAQ | OAP | 78.8° | 60.0° |
| HAN1 | CAN | CAQ | OAB | 101.2° | 119.9° |
| HAN2 | CAN | CAQ | OAP | 43.5° | 60.0° |
| HAN2 | CAN | CAQ | OAB | 136.6° | 120.0° |
| CAQ | OAP | CAA | HAA1 | 69.9° | 60.0° |
| CAQ | OAP | CAA | HAA2 | 50.0° | 180.0° |
| CAQ | OAP | CAA | HAA3 | 170.0° | 60.0° |
| OAB | CAQ | OAP | CAA | 26.5° | 0.0° |
| OAP | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| OAP | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| OAP | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
