2XQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAH | CAE | doub | 1.39Å | 1.39Å | Aromatic |
CAH | CAX | sing | 1.39Å | 1.38Å | Aromatic |
CAE | CAG | sing | 1.38Å | 1.38Å | Aromatic |
CAG | NAS | doub | 1.32Å | 1.32Å | Aromatic |
NAS | CAM | sing | 1.32Å | 1.33Å | Aromatic |
CAM | CAX | doub | 1.38Å | 1.41Å | Aromatic |
CAX | CAQ | sing | 1.51Å | 1.53Å | |
CAQ | NAT | sing | 1.47Å | 1.46Å | |
NAT | CAO | sing | 1.47Å | 1.47Å | |
CAO | CAN | sing | 1.53Å | 1.53Å | |
CAN | CAP | sing | 1.53Å | 1.58Å | |
CAP | OAU | sing | 1.43Å | 1.46Å | |
OAU | CBD | sing | 1.36Å | 1.33Å | |
CBD | CAI | sing | 1.38Å | 1.40Å | Aromatic |
CBD | CBG | doub | 1.40Å | 1.37Å | Aromatic |
CAI | CAF | doub | 1.39Å | 1.40Å | Aromatic |
CAF | CAL | sing | 1.38Å | 1.41Å | Aromatic |
CAL | CBF | doub | 1.39Å | 1.41Å | Aromatic |
CBF | OAW | sing | 1.35Å | 1.38Å | Aromatic |
CBF | CBG | sing | 1.40Å | 1.38Å | Aromatic |
OAW | CBE | sing | 1.34Å | 1.35Å | Aromatic |
CBG | CAZ | sing | 1.47Å | 1.41Å | Aromatic |
CAZ | CAA | sing | 1.51Å | 1.57Å | |
CAZ | CBE | doub | 1.34Å | 1.36Å | Aromatic |
CBE | CAR | sing | 1.51Å | 1.38Å | |
CAR | OAV | sing | 1.43Å | 1.49Å | |
OAV | CBC | sing | 1.36Å | 1.36Å | |
CBC | CAK | sing | 1.39Å | 1.41Å | Aromatic |
CBC | CBB | doub | 1.39Å | 1.41Å | Aromatic |
CAK | CAJ | doub | 1.38Å | 1.41Å | Aromatic |
CAJ | CAY | sing | 1.38Å | 1.43Å | Aromatic |
CAY | FAB | sing | 1.35Å | 1.37Å | |
CAY | CBA | doub | 1.39Å | 1.39Å | Aromatic |
CBA | FAC | sing | 1.35Å | 1.36Å | |
CBA | CBB | sing | 1.39Å | 1.39Å | Aromatic |
CBB | FAD | sing | 1.35Å | 1.37Å | |
CAH | HAH | sing | 1.08Å | 1.08Å | |
CAE | HAE | sing | 1.08Å | 1.08Å | |
CAG | HAG | sing | 1.08Å | 1.08Å | |
CAM | HAM | sing | 1.08Å | 1.08Å | |
CAQ | HAQ1 | sing | 1.09Å | 1.10Å | |
CAQ | HAQ2 | sing | 1.09Å | 1.10Å | |
NAT | HAT | sing | 1.01Å | 1.00Å | |
CAO | HAO1 | sing | 1.09Å | 1.10Å | |
CAO | HAO2 | sing | 1.09Å | 1.10Å | |
CAN | HAN1 | sing | 1.09Å | 1.10Å | |
CAN | HAN2 | sing | 1.09Å | 1.10Å | |
CAP | HAP1 | sing | 1.09Å | 1.10Å | |
CAP | HAP2 | sing | 1.09Å | 1.10Å | |
CAI | HAI | sing | 1.08Å | 1.08Å | |
CAF | HAF | sing | 1.08Å | 1.08Å | |
CAL | HAL | 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 | |
CAR | HAR1 | sing | 1.09Å | 1.10Å | |
CAR | HAR2 | sing | 1.09Å | 1.10Å | |
CAK | HAK | 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) |
CAE | CAH | CAX | 115.7° | 118.4° |
CAH | CAE | CAG | 119.9° | 119.2° |
CAE | CAH | HAH | 122.2° | 120.8° |
CAH | CAE | HAE | 120.1° | 120.3° |
CAH | CAX | CAM | 121.7° | 119.2° |
CAH | CAX | CAQ | 118.2° | 120.4° |
CAX | CAH | HAH | 122.2° | 120.8° |
CAE | CAG | NAS | 123.7° | 120.8° |
CAG | CAE | HAE | 120.0° | 120.5° |
CAE | CAG | HAG | 118.1° | 119.6° |
CAG | NAS | CAM | 118.6° | 121.8° |
NAS | CAG | HAG | 118.1° | 119.6° |
NAS | CAM | CAX | 120.4° | 120.7° |
NAS | CAM | HAM | 119.8° | 119.6° |
CAM | CAX | CAQ | 120.1° | 120.4° |
CAX | CAM | HAM | 119.8° | 119.6° |
CAX | CAQ | NAT | 112.6° | 109.5° |
CAX | CAQ | HAQ1 | 108.7° | 109.5° |
CAX | CAQ | HAQ2 | 108.7° | 109.5° |
CAQ | NAT | CAO | 110.4° | 111.0° |
NAT | CAQ | HAQ1 | 108.7° | 109.5° |
NAT | CAQ | HAQ2 | 108.7° | 109.4° |
CAQ | NAT | HAT | 109.2° | 111.0° |
NAT | CAO | CAN | 111.2° | 109.5° |
CAO | NAT | HAT | 109.2° | 111.0° |
NAT | CAO | HAO1 | 109.0° | 109.5° |
NAT | CAO | HAO2 | 109.0° | 109.4° |
CAO | CAN | CAP | 113.4° | 109.4° |
CAN | CAO | HAO1 | 109.0° | 109.5° |
CAN | CAO | HAO2 | 109.0° | 109.5° |
CAO | CAN | HAN1 | 108.5° | 109.5° |
CAO | CAN | HAN2 | 108.5° | 109.5° |
CAN | CAP | OAU | 111.3° | 109.5° |
CAP | CAN | HAN1 | 108.5° | 109.4° |
CAP | CAN | HAN2 | 108.5° | 109.5° |
CAN | CAP | HAP1 | 109.0° | 109.4° |
CAN | CAP | HAP2 | 109.0° | 109.5° |
CAP | OAU | CBD | 115.4° | 117.0° |
OAU | CAP | HAP1 | 109.0° | 109.5° |
OAU | CAP | HAP2 | 109.0° | 109.5° |
OAU | CBD | CAI | 120.3° | 120.3° |
OAU | CBD | CBG | 116.6° | 120.2° |
CAI | CBD | CBG | 123.1° | 119.5° |
CBD | CAI | CAF | 119.4° | 120.2° |
CBD | CAI | HAI | 120.3° | 119.9° |
CBD | CBG | CBF | 117.5° | 120.1° |
CBD | CBG | CAZ | 134.1° | 134.4° |
CAI | CAF | CAL | 118.7° | 120.7° |
CAF | CAI | HAI | 120.3° | 119.9° |
CAI | CAF | HAF | 120.6° | 119.6° |
CAF | CAL | CBF | 119.1° | 120.1° |
CAL | CAF | HAF | 120.7° | 119.6° |
CAF | CAL | HAL | 120.4° | 120.0° |
CAL | CBF | OAW | 132.1° | 133.4° |
CAL | CBF | CBG | 122.1° | 119.4° |
CBF | CAL | HAL | 120.4° | 119.9° |
OAW | CBF | CBG | 105.7° | 107.2° |
CBF | OAW | CBE | 110.5° | 110.9° |
CBF | CBG | CAZ | 108.5° | 105.6° |
OAW | CBE | CAZ | 108.7° | 110.2° |
OAW | CBE | CAR | 123.8° | 124.9° |
CBG | CAZ | CAA | 128.9° | 126.9° |
CBG | CAZ | CBE | 106.6° | 106.2° |
CAA | CAZ | CBE | 124.5° | 126.9° |
CAZ | CAA | HAA1 | 109.5° | 109.4° |
CAZ | CAA | HAA2 | 109.5° | 109.5° |
CAZ | CAA | HAA3 | 109.5° | 109.5° |
CAZ | CBE | CAR | 127.3° | 124.9° |
CBE | CAR | OAV | 103.8° | 109.5° |
CBE | CAR | HAR1 | 110.9° | 109.5° |
CBE | CAR | HAR2 | 110.9° | 109.5° |
CAR | OAV | CBC | 118.7° | 117.0° |
OAV | CAR | HAR1 | 110.9° | 109.5° |
OAV | CAR | HAR2 | 110.9° | 109.4° |
OAV | CBC | CAK | 120.4° | 120.0° |
OAV | CBC | CBB | 118.7° | 120.0° |
CAK | CBC | CBB | 120.9° | 119.9° |
CBC | CAK | CAJ | 119.0° | 120.0° |
CBC | CAK | HAK | 120.5° | 120.0° |
CBC | CBB | CBA | 119.7° | 119.9° |
CBC | CBB | FAD | 122.3° | 120.0° |
CAK | CAJ | CAY | 119.7° | 120.1° |
CAJ | CAK | HAK | 120.5° | 120.0° |
CAK | CAJ | HAJ | 120.2° | 119.9° |
CAJ | CAY | FAB | 124.2° | 120.0° |
CAJ | CAY | CBA | 120.1° | 120.0° |
CAY | CAJ | HAJ | 120.2° | 119.9° |
FAB | CAY | CBA | 115.7° | 120.0° |
CAY | CBA | FAC | 118.1° | 120.0° |
CAY | CBA | CBB | 120.6° | 120.0° |
FAC | CBA | CBB | 121.3° | 120.0° |
CBA | CBB | FAD | 118.0° | 120.1° |
HAQ1 | CAQ | HAQ2 | 109.4° | 109.5° |
HAO1 | CAO | HAO2 | 109.5° | 109.5° |
HAN1 | CAN | HAN2 | 109.4° | 109.5° |
HAP1 | CAP | HAP2 | 109.4° | 109.5° |
HAA1 | CAA | HAA2 | 109.5° | 109.5° |
HAA1 | CAA | HAA3 | 109.4° | 109.4° |
HAA2 | CAA | HAA3 | 109.5° | 109.5° |
HAR1 | CAR | HAR2 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAE | CAH | CAX | HAH | 180.0° | 179.7° |
CAH | CAE | CAG | HAE | 180.0° | 180.0° |
CAH | CAE | CAG | NAS | 0.8° | 0.1° |
CAE | CAH | CAX | CAM | 1.2° | 0.1° |
CAE | CAH | CAX | CAQ | 179.6° | 180.0° |
CAH | CAE | CAG | HAG | 179.1° | 179.9° |
CAX | CAH | CAE | CAG | 0.6° | 0.0° |
CAH | CAX | CAM | NAS | 2.1° | 0.1° |
CAH | CAX | CAM | CAQ | 179.2° | 179.9° |
CAH | CAX | CAQ | NAT | 17.6° | 89.9° |
CAX | CAH | CAE | HAE | 179.4° | 180.0° |
CAH | CAX | CAM | HAM | 177.9° | 180.0° |
CAH | CAX | CAQ | HAQ1 | 102.9° | 150.0° |
CAH | CAX | CAQ | HAQ2 | 138.1° | 30.0° |
CAE | CAG | NAS | HAG | 180.0° | 179.9° |
CAE | CAG | NAS | CAM | 1.7° | 0.1° |
CAG | CAE | CAH | HAH | 179.4° | 179.7° |
CAG | NAS | CAM | CAX | 2.2° | 0.0° |
NAS | CAG | CAE | HAE | 179.2° | 179.9° |
CAG | NAS | CAM | HAM | 177.8° | 180.0° |
NAS | CAM | CAX | HAM | 180.0° | 179.9° |
NAS | CAM | CAX | CAQ | 178.7° | 180.0° |
CAM | NAS | CAG | HAG | 178.3° | 179.9° |
CAM | CAX | CAQ | NAT | 163.2° | 90.0° |
CAM | CAX | CAH | HAH | 178.8° | 179.8° |
CAM | CAX | CAQ | HAQ1 | 76.3° | 30.0° |
CAM | CAX | CAQ | HAQ2 | 42.7° | 150.1° |
CAX | CAQ | NAT | HAQ1 | 120.5° | 120.0° |
CAX | CAQ | NAT | HAQ2 | 120.5° | 120.0° |
CAX | CAQ | NAT | CAO | 178.8° | 180.0° |
CAQ | CAX | CAH | HAH | 0.4° | 0.3° |
CAQ | CAX | CAM | HAM | 1.3° | 0.0° |
CAX | CAQ | HAQ1 | HAQ2 | 118.5° | 120.0° |
CAX | CAQ | NAT | HAT | 61.1° | 56.0° |
CAQ | NAT | CAO | HAT | 120.1° | 124.0° |
CAQ | NAT | CAO | CAN | 161.9° | 180.0° |
NAT | CAQ | HAQ1 | HAQ2 | 118.6° | 119.9° |
CAQ | NAT | CAO | HAO1 | 77.8° | 60.0° |
CAQ | NAT | CAO | HAO2 | 41.7° | 60.0° |
NAT | CAO | CAN | HAO1 | 120.3° | 120.0° |
NAT | CAO | CAN | HAO2 | 120.3° | 119.9° |
NAT | CAO | CAN | CAP | 172.9° | 179.9° |
CAO | NAT | CAQ | HAQ1 | 58.3° | 59.9° |
CAO | NAT | CAQ | HAQ2 | 60.7° | 60.0° |
NAT | CAO | HAO1 | HAO2 | 119.2° | 120.0° |
NAT | CAO | CAN | HAN1 | 52.3° | 60.0° |
NAT | CAO | CAN | HAN2 | 66.5° | 60.0° |
CAO | CAN | CAP | HAN1 | 120.6° | 120.0° |
CAO | CAN | CAP | HAN2 | 120.6° | 120.0° |
CAO | CAN | CAP | OAU | 48.0° | 180.0° |
CAN | CAO | NAT | HAT | 41.8° | 56.0° |
CAN | CAO | HAO1 | HAO2 | 119.2° | 120.0° |
CAO | CAN | HAN1 | HAN2 | 118.2° | 120.0° |
CAO | CAN | CAP | HAP1 | 168.3° | 60.0° |
CAO | CAN | CAP | HAP2 | 72.3° | 60.0° |
CAN | CAP | OAU | HAP1 | 120.3° | 119.9° |
CAN | CAP | OAU | HAP2 | 120.3° | 120.1° |
CAN | CAP | OAU | CBD | 170.2° | 180.0° |
CAP | CAN | CAO | HAO1 | 66.8° | 60.1° |
CAP | CAN | CAO | HAO2 | 52.6° | 60.0° |
CAP | CAN | HAN1 | HAN2 | 118.2° | 120.0° |
CAN | CAP | HAP1 | HAP2 | 119.1° | 120.0° |
CAP | OAU | CBD | CAI | 13.2° | 0.1° |
CAP | OAU | CBD | CBG | 169.0° | 179.7° |
OAU | CAP | CAN | HAN1 | 72.5° | 60.1° |
OAU | CAP | CAN | HAN2 | 168.6° | 59.9° |
OAU | CAP | HAP1 | HAP2 | 119.2° | 120.1° |
OAU | CBD | CAI | CBG | 177.7° | 179.8° |
OAU | CBD | CAI | CAF | 176.5° | 179.9° |
OAU | CBD | CBG | CBF | 175.4° | 179.6° |
OAU | CBD | CBG | CAZ | 3.1° | 0.1° |
CBD | OAU | CAP | HAP1 | 69.5° | 60.1° |
CBD | OAU | CAP | HAP2 | 49.9° | 59.9° |
OAU | CBD | CAI | HAI | 3.6° | 0.0° |
CBD | CAI | CAF | HAI | 180.0° | 180.0° |
CBD | CAI | CAF | CAL | 0.3° | 0.0° |
CAI | CBD | CBG | CBF | 2.4° | 0.6° |
CAI | CBD | CBG | CAZ | 179.1° | 179.7° |
CBD | CAI | CAF | HAF | 179.7° | 180.0° |
CBG | CBD | CAI | CAF | 1.2° | 0.2° |
CBD | CBG | CBF | CAL | 2.6° | 0.6° |
CBD | CBG | CBF | OAW | 179.7° | 179.7° |
CBD | CBG | CBF | CAZ | 178.9° | 179.8° |
CBD | CBG | CAZ | CAA | 0.3° | 0.0° |
CBD | CBG | CAZ | CBE | 178.6° | 179.3° |
CBG | CBD | CAI | HAI | 178.7° | 179.8° |
CAI | CAF | CAL | HAF | 180.0° | 180.0° |
CAI | CAF | CAL | CBF | 0.5° | 0.0° |
CAI | CAF | CAL | HAL | 179.5° | 180.0° |
CAF | CAL | CBF | HAL | 180.0° | 179.9° |
CAF | CAL | CBF | OAW | 178.0° | 180.0° |
CAF | CAL | CBF | CBG | 1.8° | 0.3° |
CAL | CAF | CAI | HAI | 179.7° | 179.9° |
CAL | CBF | OAW | CBG | 176.7° | 179.7° |
CAL | CBF | OAW | CBE | 179.1° | 179.9° |
CAL | CBF | CBG | CAZ | 178.5° | 179.6° |
CBF | CAL | CAF | HAF | 179.5° | 179.9° |
OAW | CBF | CBG | CAZ | 1.4° | 0.1° |
CBF | OAW | CBE | CAZ | 2.5° | 0.6° |
CBF | OAW | CBE | CAR | 176.9° | 180.0° |
OAW | CBF | CAL | HAL | 2.0° | 0.1° |
CBG | CBF | OAW | CBE | 2.4° | 0.3° |
CBF | CBG | CAZ | CAA | 178.9° | 179.7° |
CBF | CBG | CAZ | CBE | 0.0° | 0.5° |
CBG | CBF | CAL | HAL | 178.2° | 179.7° |
OAW | CBE | CAZ | CBG | 1.5° | 0.6° |
OAW | CBE | CAZ | CAA | 179.6° | 179.9° |
OAW | CBE | CAZ | CAR | 174.2° | 179.4° |
OAW | CBE | CAR | OAV | 70.8° | 90.0° |
OAW | CBE | CAR | HAR1 | 170.1° | 30.0° |
OAW | CBE | CAR | HAR2 | 48.3° | 150.0° |
CBG | CAZ | CAA | CBE | 178.6° | 179.1° |
CBG | CAZ | CBE | CAR | 175.7° | 179.9° |
CBG | CAZ | CAA | HAA1 | 89.2° | 90.0° |
CBG | CAZ | CAA | HAA2 | 150.8° | 150.0° |
CBG | CAZ | CAA | HAA3 | 30.7° | 30.0° |
CAA | CAZ | CBE | CAR | 5.4° | 0.7° |
CAZ | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
CAZ | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
CAZ | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
CAZ | CBE | CAR | OAV | 102.6° | 90.6° |
CBE | CAZ | CAA | HAA1 | 89.4° | 89.1° |
CBE | CAZ | CAA | HAA2 | 30.6° | 30.9° |
CBE | CAZ | CAA | HAA3 | 150.7° | 151.0° |
CAZ | CBE | CAR | HAR1 | 16.5° | 149.4° |
CAZ | CBE | CAR | HAR2 | 138.4° | 29.3° |
CBE | CAR | OAV | HAR1 | 119.1° | 120.0° |
CBE | CAR | OAV | HAR2 | 119.1° | 120.0° |
CBE | CAR | OAV | CBC | 166.5° | 179.9° |
CBE | CAR | HAR1 | HAR2 | 122.6° | 120.0° |
CAR | OAV | CBC | CAK | 47.3° | 0.1° |
CAR | OAV | CBC | CBB | 134.5° | 179.7° |
OAV | CAR | HAR1 | HAR2 | 122.6° | 120.0° |
OAV | CBC | CAK | CBB | 178.1° | 179.7° |
OAV | CBC | CAK | CAJ | 179.9° | 179.9° |
OAV | CBC | CBB | CBA | 179.1° | 179.8° |
OAV | CBC | CBB | FAD | 1.8° | 0.0° |
CBC | OAV | CAR | HAR1 | 74.4° | 59.9° |
CBC | OAV | CAR | HAR2 | 47.4° | 60.1° |
OAV | CBC | CAK | HAK | 0.1° | 0.0° |
CBC | CAK | CAJ | HAK | 180.0° | 180.0° |
CBC | CAK | CAJ | CAY | 0.4° | 0.1° |
CAK | CBC | CBB | CBA | 2.7° | 0.5° |
CAK | CBC | CBB | FAD | 180.0° | 179.7° |
CBC | CAK | CAJ | HAJ | 179.6° | 180.0° |
CBB | CBC | CAK | CAJ | 1.9° | 0.3° |
CBC | CBB | CBA | CAY | 1.9° | 0.5° |
CBC | CBB | CBA | FAC | 179.1° | 179.7° |
CBC | CBB | CBA | FAD | 177.5° | 179.8° |
CBB | CBC | CAK | HAK | 178.0° | 179.7° |
CAK | CAJ | CAY | HAJ | 180.0° | 179.9° |
CAK | CAJ | CAY | FAB | 179.3° | 180.0° |
CAK | CAJ | CAY | CBA | 0.4° | 0.2° |
CAJ | CAY | FAB | CBA | 178.9° | 179.8° |
CAJ | CAY | CBA | FAC | 179.4° | 180.0° |
CAJ | CAY | CBA | CBB | 0.3° | 0.1° |
CAY | CAJ | CAK | HAK | 179.6° | 180.0° |
FAB | CAY | CBA | FAC | 0.4° | 0.1° |
FAB | CAY | CBA | CBB | 178.6° | 179.7° |
FAB | CAY | CAJ | HAJ | 0.7° | 0.1° |
CAY | CBA | FAC | CBB | 179.0° | 179.9° |
CAY | CBA | CBB | FAD | 179.3° | 179.8° |
CBA | CAY | CAJ | HAJ | 179.6° | 180.0° |
FAC | CBA | CBB | FAD | 1.7° | 0.1° |
HAH | CAH | CAE | HAE | 0.6° | 0.3° |
HAE | CAE | CAG | HAG | 0.8° | 0.1° |
HAQ1 | CAQ | NAT | HAT | 178.5° | 176.0° |
HAQ2 | CAQ | NAT | HAT | 59.4° | 64.0° |
HAT | NAT | CAO | HAO1 | 162.0° | 176.0° |
HAT | NAT | CAO | HAO2 | 78.5° | 64.0° |
HAO1 | CAO | CAN | HAN1 | 172.6° | 180.0° |
HAO1 | CAO | CAN | HAN2 | 53.8° | 60.0° |
HAO2 | CAO | CAN | HAN1 | 68.0° | 59.9° |
HAO2 | CAO | CAN | HAN2 | 173.2° | 180.0° |
HAN1 | CAN | CAP | HAP1 | 47.8° | 180.0° |
HAN1 | CAN | CAP | HAP2 | 167.2° | 60.0° |
HAN2 | CAN | CAP | HAP1 | 71.1° | 60.0° |
HAN2 | CAN | CAP | HAP2 | 48.3° | 180.0° |
HAI | CAI | CAF | HAF | 0.3° | 0.0° |
HAF | CAF | CAL | HAL | 0.5° | 0.0° |
HAA1 | CAA | HAA2 | HAA3 | 119.9° | 120.0° |
HAK | CAK | CAJ | HAJ | 0.4° | 0.1° |