YFE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAR | sing | 1.51Å | 1.53Å | |
| CAR | CAC | sing | 1.51Å | 1.53Å | |
| CAR | CAG | doub | 1.31Å | 1.40Å | |
| CAG | CAN | sing | 1.51Å | 1.38Å | |
| CAN | CAX | sing | 1.51Å | 1.53Å | |
| CAX | CAW | sing | 1.39Å | 1.40Å | Aromatic |
| CAX | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAW | CAM | doub | 1.39Å | 1.40Å | Aromatic |
| CAW | OAQ | sing | 1.36Å | 1.37Å | |
| CAM | CAV | sing | 1.38Å | 1.40Å | Aromatic |
| OAQ | CAA | sing | 1.43Å | 1.45Å | |
| CAU | OAF | sing | 1.36Å | 1.37Å | |
| CAU | CAY | sing | 1.40Å | 1.38Å | Aromatic |
| CAY | CAS | sing | 1.47Å | 1.52Å | |
| CAY | CAV | doub | 1.40Å | 1.39Å | Aromatic |
| CAS | OAE | sing | 1.35Å | 1.25Å | |
| CAS | OAD | doub | 1.22Å | 1.24Å | |
| CAV | CAP | sing | 1.51Å | 1.53Å | |
| CAP | CAO | sing | 1.53Å | 1.53Å | |
| CAO | CAT | sing | 1.51Å | 1.52Å | |
| CAT | CAK | sing | 1.38Å | 1.38Å | Aromatic |
| CAT | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAH | sing | 1.38Å | 1.38Å | Aromatic |
| CAH | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CAC | HAC1 | sing | 1.09Å | 1.10Å | |
| CAC | HAC2 | sing | 1.09Å | 1.10Å | |
| CAC | HAC3 | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAN | HAN1 | sing | 1.09Å | 1.10Å | |
| CAN | HAN2 | sing | 1.09Å | 1.10Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| OAF | HAF | sing | 0.97Å | 0.95Å | |
| OAE | HAE | sing | 0.97Å | 0.95Å | |
| CAP | HAP1 | sing | 1.09Å | 1.10Å | |
| CAP | HAP2 | sing | 1.09Å | 1.10Å | |
| CAO | HAO1 | sing | 1.09Å | 1.10Å | |
| CAO | HAO2 | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAR | CAC | 119.2° | 120.0° |
| CAB | CAR | CAG | 121.0° | 120.0° |
| CAR | CAB | HAB1 | 109.5° | 109.4° |
| CAR | CAB | HAB2 | 109.5° | 109.5° |
| CAR | CAB | HAB3 | 109.5° | 109.5° |
| CAC | CAR | CAG | 119.7° | 120.0° |
| CAR | CAC | HAC1 | 109.5° | 109.4° |
| CAR | CAC | HAC2 | 109.5° | 109.5° |
| CAR | CAC | HAC3 | 109.5° | 109.4° |
| CAR | CAG | CAN | 122.1° | 120.0° |
| CAR | CAG | HAG | 118.9° | 120.0° |
| CAG | CAN | CAX | 116.1° | 109.5° |
| CAN | CAG | HAG | 119.0° | 120.0° |
| CAG | CAN | HAN1 | 107.3° | 109.5° |
| CAG | CAN | HAN2 | 107.3° | 109.5° |
| CAN | CAX | CAW | 126.4° | 120.0° |
| CAN | CAX | CAU | 115.5° | 120.0° |
| CAX | CAN | HAN1 | 107.3° | 109.4° |
| CAX | CAN | HAN2 | 107.3° | 109.5° |
| CAW | CAX | CAU | 118.1° | 120.1° |
| CAX | CAW | CAM | 120.1° | 120.3° |
| CAX | CAW | OAQ | 119.9° | 119.9° |
| CAX | CAU | OAF | 119.8° | 120.1° |
| CAX | CAU | CAY | 121.7° | 119.8° |
| CAM | CAW | OAQ | 120.0° | 119.8° |
| CAW | CAM | CAV | 121.0° | 120.2° |
| CAW | CAM | HAM | 119.5° | 119.9° |
| CAW | OAQ | CAA | 114.1° | 117.0° |
| CAM | CAV | CAY | 118.1° | 119.9° |
| CAM | CAV | CAP | 119.0° | 120.1° |
| CAV | CAM | HAM | 119.5° | 119.8° |
| OAQ | CAA | HAA1 | 109.5° | 109.5° |
| OAQ | CAA | HAA2 | 109.5° | 109.5° |
| OAQ | CAA | HAA3 | 109.5° | 109.5° |
| OAF | CAU | CAY | 118.5° | 120.1° |
| CAU | OAF | HAF | 109.5° | 114.0° |
| CAU | CAY | CAS | 116.8° | 120.2° |
| CAU | CAY | CAV | 121.0° | 119.7° |
| CAS | CAY | CAV | 122.3° | 120.1° |
| CAY | CAS | OAE | 118.0° | 120.0° |
| CAY | CAS | OAD | 117.8° | 120.0° |
| CAY | CAV | CAP | 122.8° | 120.0° |
| OAE | CAS | OAD | 124.3° | 120.0° |
| CAS | OAE | HAE | 109.5° | 117.0° |
| CAV | CAP | CAO | 108.1° | 109.5° |
| CAV | CAP | HAP1 | 109.9° | 109.5° |
| CAV | CAP | HAP2 | 109.9° | 109.5° |
| CAP | CAO | CAT | 111.6° | 109.5° |
| CAO | CAP | HAP1 | 110.0° | 109.5° |
| CAO | CAP | HAP2 | 109.9° | 109.5° |
| CAP | CAO | HAO1 | 108.8° | 109.5° |
| CAP | CAO | HAO2 | 108.8° | 109.5° |
| CAO | CAT | CAK | 120.0° | 120.0° |
| CAO | CAT | CAL | 120.0° | 120.0° |
| CAT | CAO | HAO1 | 108.8° | 109.5° |
| CAT | CAO | HAO2 | 108.8° | 109.5° |
| CAK | CAT | CAL | 120.0° | 120.0° |
| CAT | CAK | CAI | 120.4° | 120.0° |
| CAT | CAK | HAK | 119.8° | 120.1° |
| CAT | CAL | CAJ | 119.7° | 120.0° |
| CAT | CAL | HAL | 120.2° | 120.0° |
| CAK | CAI | CAH | 119.9° | 120.0° |
| CAI | CAK | HAK | 119.8° | 119.9° |
| CAK | CAI | HAI | 120.0° | 120.0° |
| CAI | CAH | CAJ | 120.2° | 120.0° |
| CAH | CAI | HAI | 120.1° | 120.0° |
| CAI | CAH | HAH | 119.9° | 120.0° |
| CAH | CAJ | CAL | 119.8° | 120.0° |
| CAJ | CAH | HAH | 119.9° | 120.0° |
| CAH | CAJ | HAJ | 120.1° | 120.0° |
| CAJ | CAL | HAL | 120.1° | 120.0° |
| CAL | CAJ | HAJ | 120.1° | 120.0° |
| HAB1 | CAB | HAB2 | 109.5° | 109.5° |
| HAB1 | CAB | HAB3 | 109.5° | 109.5° |
| HAB2 | CAB | HAB3 | 109.5° | 109.5° |
| HAC1 | CAC | HAC2 | 109.5° | 109.5° |
| HAC1 | CAC | HAC3 | 109.5° | 109.4° |
| HAC2 | CAC | HAC3 | 109.5° | 109.5° |
| HAN1 | CAN | HAN2 | 111.6° | 109.5° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.4° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
| HAP1 | CAP | HAP2 | 109.0° | 109.4° |
| HAO1 | CAO | HAO2 | 110.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAR | CAC | CAG | 178.3° | 179.9° |
| CAB | CAR | CAG | CAN | 177.1° | 0.1° |
| CAR | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| CAR | CAB | HAB1 | HAB3 | 120.0° | 120.0° |
| CAR | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| CAB | CAR | CAC | HAC1 | 180.0° | 90.0° |
| CAB | CAR | CAC | HAC2 | 60.0° | 150.0° |
| CAB | CAR | CAC | HAC3 | 60.0° | 30.0° |
| CAB | CAR | CAG | HAG | 2.9° | 180.0° |
| CAC | CAR | CAG | CAN | 4.6° | 180.0° |
| CAC | CAR | CAB | HAB1 | 180.0° | 0.0° |
| CAC | CAR | CAB | HAB2 | 60.0° | 120.0° |
| CAC | CAR | CAB | HAB3 | 60.0° | 120.0° |
| CAR | CAC | HAC1 | HAC2 | 120.0° | 120.0° |
| CAR | CAC | HAC1 | HAC3 | 120.0° | 119.9° |
| CAR | CAC | HAC2 | HAC3 | 120.0° | 120.0° |
| CAC | CAR | CAG | HAG | 175.4° | 0.1° |
| CAR | CAG | CAN | HAG | 180.0° | 179.9° |
| CAR | CAG | CAN | CAX | 141.2° | 125.0° |
| CAG | CAR | CAB | HAB1 | 1.7° | 179.9° |
| CAG | CAR | CAB | HAB2 | 121.7° | 60.0° |
| CAG | CAR | CAB | HAB3 | 118.3° | 60.1° |
| CAG | CAR | CAC | HAC1 | 1.7° | 90.1° |
| CAG | CAR | CAC | HAC2 | 118.3° | 29.9° |
| CAG | CAR | CAC | HAC3 | 121.7° | 150.0° |
| CAR | CAG | CAN | HAN1 | 21.2° | 115.0° |
| CAR | CAG | CAN | HAN2 | 98.8° | 5.0° |
| CAG | CAN | CAX | HAN1 | 120.0° | 120.0° |
| CAG | CAN | CAX | HAN2 | 120.0° | 120.0° |
| CAG | CAN | CAX | CAW | 15.5° | 90.0° |
| CAG | CAN | CAX | CAU | 164.9° | 90.3° |
| CAG | CAN | HAN1 | HAN2 | 117.3° | 120.0° |
| CAN | CAX | CAW | CAU | 179.6° | 179.7° |
| CAN | CAX | CAW | CAM | 179.7° | 180.0° |
| CAN | CAX | CAW | OAQ | 0.1° | 0.0° |
| CAN | CAX | CAU | OAF | 0.3° | 0.1° |
| CAN | CAX | CAU | CAY | 179.7° | 180.0° |
| CAX | CAN | CAG | HAG | 38.8° | 55.0° |
| CAX | CAN | HAN1 | HAN2 | 117.3° | 120.0° |
| CAX | CAW | CAM | OAQ | 179.8° | 180.0° |
| CAX | CAW | CAM | CAV | 0.2° | 0.0° |
| CAX | CAW | OAQ | CAA | 171.1° | 180.0° |
| CAW | CAX | CAU | OAF | 179.9° | 179.8° |
| CAW | CAX | CAU | CAY | 0.1° | 0.3° |
| CAW | CAX | CAN | HAN1 | 135.5° | 30.0° |
| CAW | CAX | CAN | HAN2 | 104.5° | 150.0° |
| CAX | CAW | CAM | HAM | 179.8° | 180.0° |
| CAU | CAX | CAW | CAM | 0.1° | 0.3° |
| CAU | CAX | CAW | OAQ | 179.7° | 179.7° |
| CAX | CAU | OAF | CAY | 180.0° | 179.9° |
| CAX | CAU | CAY | CAS | 180.0° | 180.0° |
| CAX | CAU | CAY | CAV | 0.4° | 0.0° |
| CAU | CAX | CAN | HAN1 | 44.9° | 149.7° |
| CAU | CAX | CAN | HAN2 | 75.1° | 29.7° |
| CAX | CAU | OAF | HAF | 180.0° | 90.0° |
| CAW | CAM | CAV | HAM | 180.0° | 180.0° |
| CAM | CAW | OAQ | CAA | 8.7° | 0.0° |
| CAW | CAM | CAV | CAY | 0.7° | 0.3° |
| CAW | CAM | CAV | CAP | 179.5° | 180.0° |
| OAQ | CAW | CAM | CAV | 179.9° | 180.0° |
| OAQ | CAW | CAM | HAM | 0.1° | 0.0° |
| CAW | OAQ | CAA | HAA1 | 180.0° | 60.0° |
| CAW | OAQ | CAA | HAA2 | 60.0° | 60.0° |
| CAW | OAQ | CAA | HAA3 | 60.0° | 180.0° |
| CAM | CAV | CAY | CAU | 0.7° | 0.3° |
| CAM | CAV | CAY | CAS | 179.7° | 179.7° |
| CAM | CAV | CAY | CAP | 178.8° | 179.7° |
| CAM | CAV | CAP | CAO | 112.6° | 95.0° |
| CAM | CAV | CAP | HAP1 | 7.4° | 25.0° |
| CAM | CAV | CAP | HAP2 | 127.4° | 145.0° |
| OAQ | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| OAQ | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| OAQ | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| OAF | CAU | CAY | CAS | 0.1° | 0.1° |
| OAF | CAU | CAY | CAV | 179.6° | 179.9° |
| CAU | CAY | CAS | CAV | 179.6° | 180.0° |
| CAU | CAY | CAS | OAE | 10.6° | 89.9° |
| CAU | CAY | CAS | OAD | 168.0° | 90.0° |
| CAU | CAY | CAV | CAP | 179.6° | 180.0° |
| CAY | CAU | OAF | HAF | 0.0° | 89.9° |
| CAY | CAS | OAE | OAD | 178.5° | 179.9° |
| CAS | CAY | CAV | CAP | 0.9° | 0.1° |
| CAY | CAS | OAE | HAE | 178.5° | 180.0° |
| CAV | CAY | CAS | OAE | 169.0° | 90.0° |
| CAV | CAY | CAS | OAD | 12.4° | 90.0° |
| CAY | CAV | CAP | CAO | 66.2° | 85.3° |
| CAY | CAV | CAM | HAM | 179.4° | 179.7° |
| CAY | CAV | CAP | HAP1 | 173.8° | 154.7° |
| CAY | CAV | CAP | HAP2 | 53.8° | 34.8° |
| OAD | CAS | OAE | HAE | 0.0° | 0.0° |
| CAV | CAP | CAO | HAP1 | 120.0° | 120.0° |
| CAV | CAP | CAO | HAP2 | 120.0° | 120.1° |
| CAV | CAP | CAO | CAT | 180.0° | 180.0° |
| CAP | CAV | CAM | HAM | 0.5° | 0.0° |
| CAV | CAP | HAP1 | HAP2 | 120.6° | 120.0° |
| CAV | CAP | CAO | HAO1 | 60.1° | 60.0° |
| CAV | CAP | CAO | HAO2 | 60.0° | 60.0° |
| CAP | CAO | CAT | HAO1 | 120.0° | 120.0° |
| CAP | CAO | CAT | HAO2 | 120.0° | 120.0° |
| CAP | CAO | CAT | CAK | 69.0° | 90.0° |
| CAP | CAO | CAT | CAL | 111.3° | 90.3° |
| CAO | CAP | HAP1 | HAP2 | 120.6° | 120.0° |
| CAP | CAO | HAO1 | HAO2 | 119.2° | 120.0° |
| CAO | CAT | CAK | CAL | 179.8° | 179.7° |
| CAO | CAT | CAK | CAI | 179.6° | 180.0° |
| CAO | CAT | CAL | CAJ | 179.8° | 179.8° |
| CAT | CAO | CAP | HAP1 | 60.0° | 60.0° |
| CAT | CAO | CAP | HAP2 | 60.0° | 60.0° |
| CAT | CAO | HAO1 | HAO2 | 119.1° | 120.0° |
| CAO | CAT | CAK | HAK | 0.4° | 0.1° |
| CAO | CAT | CAL | HAL | 0.2° | 0.0° |
| CAT | CAK | CAI | HAK | 180.0° | 179.9° |
| CAT | CAK | CAI | CAH | 0.8° | 0.0° |
| CAK | CAT | CAL | CAJ | 0.4° | 0.5° |
| CAK | CAT | CAO | HAO1 | 171.0° | 30.0° |
| CAK | CAT | CAO | HAO2 | 51.0° | 150.0° |
| CAK | CAT | CAL | HAL | 179.6° | 179.7° |
| CAT | CAK | CAI | HAI | 179.2° | 180.0° |
| CAL | CAT | CAK | CAI | 0.2° | 0.3° |
| CAT | CAL | CAJ | CAH | 0.3° | 0.4° |
| CAT | CAL | CAJ | HAL | 180.0° | 179.8° |
| CAL | CAT | CAO | HAO1 | 8.7° | 149.7° |
| CAL | CAT | CAO | HAO2 | 128.7° | 29.7° |
| CAL | CAT | CAK | HAK | 179.8° | 179.8° |
| CAT | CAL | CAJ | HAJ | 179.6° | 179.7° |
| CAK | CAI | CAH | HAI | 180.0° | 180.0° |
| CAK | CAI | CAH | CAJ | 0.9° | 0.0° |
| CAK | CAI | CAH | HAH | 179.1° | 179.9° |
| CAI | CAH | CAJ | HAH | 180.0° | 179.9° |
| CAI | CAH | CAJ | CAL | 0.3° | 0.2° |
| CAH | CAI | CAK | HAK | 179.2° | 180.0° |
| CAI | CAH | CAJ | HAJ | 179.7° | 179.9° |
| CAH | CAJ | CAL | HAJ | 180.0° | 179.9° |
| CAH | CAJ | CAL | HAL | 179.7° | 179.8° |
| CAJ | CAH | CAI | HAI | 179.1° | 180.0° |
| CAL | CAJ | CAH | HAH | 179.7° | 179.9° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| HAC1 | CAC | HAC2 | HAC3 | 120.0° | 120.0° |
| HAG | CAG | CAN | HAN1 | 158.8° | 64.9° |
| HAG | CAG | CAN | HAN2 | 81.2° | 175.0° |
| HAA1 | CAA | HAA2 | HAA3 | 119.9° | 120.0° |
| HAP1 | CAP | CAO | HAO1 | 180.0° | 180.0° |
| HAP1 | CAP | CAO | HAO2 | 60.0° | 60.0° |
| HAP2 | CAP | CAO | HAO1 | 59.9° | 60.1° |
| HAP2 | CAP | CAO | HAO2 | 180.0° | 180.0° |
| HAK | CAK | CAI | HAI | 0.9° | 0.0° |
| HAL | CAL | CAJ | HAJ | 0.4° | 0.1° |
| HAI | CAI | CAH | HAH | 0.9° | 0.1° |
| HAH | CAH | CAJ | HAJ | 0.3° | 0.0° |
