Q2Q
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAY | CAX | doub | 1.38Å | 1.38Å | Aromatic |
CAY | CAZ | sing | 1.38Å | 1.39Å | Aromatic |
CAX | CAW | sing | 1.38Å | 1.39Å | Aromatic |
CAF | CAE | doub | 1.38Å | 1.39Å | Aromatic |
CAF | CAA | sing | 1.38Å | 1.38Å | Aromatic |
CAZ | CAU | doub | 1.40Å | 1.38Å | Aromatic |
CAE | CAD | sing | 1.40Å | 1.39Å | Aromatic |
CAA | CAB | doub | 1.38Å | 1.40Å | Aromatic |
CAW | CAV | doub | 1.38Å | 1.40Å | Aromatic |
CAU | CAV | sing | 1.39Å | 1.39Å | Aromatic |
CAU | CAN | sing | 1.48Å | 1.41Å | |
CAD | CAG | sing | 1.47Å | 1.40Å | |
CAD | CAC | doub | 1.40Å | 1.39Å | Aromatic |
CAB | CAC | sing | 1.38Å | 1.38Å | Aromatic |
NAM | CAG | doub | 1.30Å | 1.32Å | |
NAM | CAL | sing | 1.35Å | 1.35Å | |
CAG | CAH | sing | 1.51Å | 1.39Å | |
FAS | CAQ | sing | 1.40Å | 1.38Å | |
CAN | CAL | doub | 1.40Å | 1.35Å | Aromatic |
CAN | CAO | sing | 1.41Å | 1.35Å | Aromatic |
CAL | NAK | sing | 1.37Å | 1.39Å | Aromatic |
CAH | CAI | sing | 1.52Å | 1.37Å | |
CAO | CAQ | sing | 1.51Å | 1.53Å | |
CAO | NAP | doub | 1.30Å | 1.31Å | Aromatic |
NAK | CAI | sing | 1.35Å | 1.33Å | |
NAK | NAP | sing | 1.40Å | 1.41Å | Aromatic |
CAQ | FAT | sing | 1.40Å | 1.37Å | |
CAQ | FAR | sing | 1.40Å | 1.34Å | |
CAI | OAJ | doub | 1.21Å | 1.21Å | |
CAA | HAA | sing | 1.08Å | 1.08Å | |
CAB | HAB | sing | 1.08Å | 1.08Å | |
CAC | HAC | sing | 1.08Å | 1.08Å | |
CAE | HAE | sing | 1.08Å | 1.08Å | |
CAF | HAF | sing | 1.08Å | 1.08Å | |
CAH | HAH | sing | 1.09Å | 1.10Å | |
CAH | H1 | sing | 1.09Å | 1.10Å | |
CAV | HAV | sing | 1.08Å | 1.08Å | |
CAW | HAW | sing | 1.08Å | 1.08Å | |
CAX | HAX | sing | 1.08Å | 1.08Å | |
CAY | HAY | sing | 1.08Å | 1.08Å | |
CAZ | HAZ | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAX | CAY | CAZ | 120.5° | 120.1° |
CAY | CAX | CAW | 118.8° | 120.3° |
CAY | CAX | HAX | 120.6° | 119.9° |
CAX | CAY | HAY | 119.8° | 119.9° |
CAY | CAZ | CAU | 121.5° | 119.8° |
CAZ | CAY | HAY | 119.8° | 119.9° |
CAY | CAZ | HAZ | 119.2° | 120.1° |
CAX | CAW | CAV | 120.4° | 120.1° |
CAX | CAW | HAW | 119.8° | 120.0° |
CAW | CAX | HAX | 120.6° | 119.9° |
CAE | CAF | CAA | 120.4° | 120.2° |
CAF | CAE | CAD | 120.6° | 119.8° |
CAF | CAE | HAE | 119.7° | 120.1° |
CAE | CAF | HAF | 119.8° | 119.9° |
CAF | CAA | CAB | 119.3° | 120.4° |
CAF | CAA | HAA | 120.3° | 119.8° |
CAA | CAF | HAF | 119.8° | 119.9° |
CAZ | CAU | CAV | 117.6° | 119.8° |
CAZ | CAU | CAN | 118.8° | 120.1° |
CAU | CAZ | HAZ | 119.2° | 120.1° |
CAE | CAD | CAG | 119.9° | 120.2° |
CAE | CAD | CAC | 118.8° | 119.6° |
CAD | CAE | HAE | 119.7° | 120.1° |
CAA | CAB | CAC | 119.8° | 120.2° |
CAB | CAA | HAA | 120.3° | 119.8° |
CAA | CAB | HAB | 120.1° | 119.9° |
CAW | CAV | CAU | 121.2° | 119.8° |
CAW | CAV | HAV | 119.4° | 120.1° |
CAV | CAW | HAW | 119.8° | 119.9° |
CAV | CAU | CAN | 123.6° | 120.1° |
CAU | CAV | HAV | 119.4° | 120.1° |
CAU | CAN | CAL | 122.4° | 126.3° |
CAU | CAN | CAO | 128.9° | 126.4° |
CAG | CAD | CAC | 121.2° | 120.2° |
CAD | CAG | NAM | 117.6° | 120.8° |
CAD | CAG | CAH | 122.3° | 120.9° |
CAD | CAC | CAB | 121.1° | 119.8° |
CAD | CAC | HAC | 119.5° | 120.1° |
CAC | CAB | HAB | 120.1° | 119.9° |
CAB | CAC | HAC | 119.4° | 120.1° |
CAG | NAM | CAL | 121.4° | 123.2° |
NAM | CAG | CAH | 120.1° | 118.3° |
NAM | CAL | CAN | 139.2° | 129.9° |
NAM | CAL | NAK | 118.2° | 123.6° |
CAG | CAH | CAI | 119.4° | 116.3° |
CAG | CAH | HAH | 106.9° | 108.2° |
CAG | CAH | H1 | 106.9° | 108.1° |
FAS | CAQ | CAO | 110.3° | 109.4° |
FAS | CAQ | FAT | 111.6° | 109.5° |
FAS | CAQ | FAR | 108.6° | 109.5° |
CAL | CAN | CAO | 108.7° | 107.3° |
CAN | CAL | NAK | 102.6° | 106.5° |
CAN | CAO | CAQ | 128.1° | 125.7° |
CAN | CAO | NAP | 115.2° | 108.7° |
CAL | NAK | CAI | 121.6° | 121.2° |
CAL | NAK | NAP | 113.1° | 108.3° |
CAH | CAI | NAK | 119.2° | 117.5° |
CAH | CAI | OAJ | 121.2° | 121.2° |
CAI | CAH | HAH | 106.9° | 108.1° |
CAI | CAH | H1 | 106.9° | 108.1° |
CAQ | CAO | NAP | 116.7° | 125.6° |
CAO | CAQ | FAT | 108.8° | 109.5° |
CAO | CAQ | FAR | 112.6° | 109.5° |
CAO | NAP | NAK | 100.4° | 109.2° |
CAI | NAK | NAP | 125.3° | 130.5° |
NAK | CAI | OAJ | 119.5° | 121.3° |
FAT | CAQ | FAR | 105.0° | 109.5° |
HAH | CAH | H1 | 109.4° | 107.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAX | CAY | CAZ | HAY | 180.0° | 179.7° |
CAY | CAX | CAW | HAX | 180.0° | 180.0° |
CAX | CAY | CAZ | CAU | 0.3° | 0.6° |
CAY | CAX | CAW | CAV | 1.2° | 0.0° |
CAY | CAX | CAW | HAW | 178.8° | 180.0° |
CAX | CAY | CAZ | HAZ | 179.7° | 179.9° |
CAZ | CAY | CAX | CAW | 0.9° | 0.3° |
CAY | CAZ | CAU | HAZ | 180.0° | 179.4° |
CAY | CAZ | CAU | CAV | 0.0° | 0.6° |
CAY | CAZ | CAU | CAN | 179.7° | 179.7° |
CAZ | CAY | CAX | HAX | 179.1° | 179.7° |
CAX | CAW | CAV | HAW | 180.0° | 180.0° |
CAX | CAW | CAV | CAU | 0.9° | 0.0° |
CAX | CAW | CAV | HAV | 179.1° | 180.0° |
CAW | CAX | CAY | HAY | 179.1° | 180.0° |
CAE | CAF | CAA | HAF | 180.0° | 179.5° |
CAF | CAE | CAD | HAE | 180.0° | 179.8° |
CAE | CAF | CAA | CAB | 0.8° | 0.5° |
CAF | CAE | CAD | CAG | 178.1° | 179.8° |
CAF | CAE | CAD | CAC | 1.6° | 0.3° |
CAE | CAF | CAA | HAA | 179.2° | 179.7° |
CAA | CAF | CAE | CAD | 0.6° | 0.5° |
CAF | CAA | CAB | HAA | 180.0° | 179.7° |
CAF | CAA | CAB | CAC | 1.2° | 0.3° |
CAF | CAA | CAB | HAB | 178.8° | 179.8° |
CAA | CAF | CAE | HAE | 179.4° | 179.7° |
CAZ | CAU | CAV | CAW | 0.3° | 0.3° |
CAZ | CAU | CAV | CAN | 179.7° | 179.7° |
CAZ | CAU | CAN | CAL | 49.6° | 65.3° |
CAZ | CAU | CAN | CAO | 132.3° | 115.2° |
CAZ | CAU | CAV | HAV | 179.7° | 179.7° |
CAU | CAZ | CAY | HAY | 179.6° | 179.7° |
CAE | CAD | CAG | CAC | 176.5° | 179.9° |
CAE | CAD | CAC | CAB | 1.2° | 0.1° |
CAE | CAD | CAG | NAM | 20.2° | 179.7° |
CAE | CAD | CAG | CAH | 162.8° | 0.1° |
CAE | CAD | CAC | HAC | 178.8° | 180.0° |
CAD | CAE | CAF | HAF | 179.4° | 180.0° |
CAA | CAB | CAC | CAD | 0.2° | 0.1° |
CAA | CAB | CAC | HAB | 180.0° | 179.9° |
CAA | CAB | CAC | HAC | 179.8° | 180.0° |
CAB | CAA | CAF | HAF | 179.2° | 179.9° |
CAW | CAV | CAU | HAV | 180.0° | 179.9° |
CAW | CAV | CAU | CAN | 179.9° | 180.0° |
CAV | CAW | CAX | HAX | 178.9° | 180.0° |
CAV | CAU | CAN | CAL | 130.0° | 115.0° |
CAV | CAU | CAN | CAO | 48.0° | 64.4° |
CAU | CAV | CAW | HAW | 179.1° | 180.0° |
CAV | CAU | CAZ | HAZ | 180.0° | 179.9° |
CAU | CAN | CAL | NAM | 0.5° | 0.3° |
CAU | CAN | CAL | CAO | 178.4° | 179.5° |
CAU | CAN | CAL | NAK | 178.7° | 180.0° |
CAU | CAN | CAO | CAQ | 1.6° | 0.4° |
CAU | CAN | CAO | NAP | 179.6° | 180.0° |
CAN | CAU | CAV | HAV | 0.0° | 0.1° |
CAN | CAU | CAZ | HAZ | 0.3° | 0.3° |
CAG | CAD | CAC | CAB | 177.7° | 180.0° |
CAD | CAG | NAM | CAH | 177.0° | 179.8° |
CAD | CAG | NAM | CAL | 178.4° | 179.8° |
CAD | CAG | CAH | CAI | 178.9° | 180.0° |
CAG | CAD | CAC | HAC | 2.3° | 0.1° |
CAG | CAD | CAE | HAE | 1.9° | 0.0° |
CAD | CAG | CAH | HAH | 57.5° | 58.2° |
CAD | CAG | CAH | H1 | 59.6° | 58.3° |
CAD | CAC | CAB | HAC | 180.0° | 179.9° |
CAC | CAD | CAG | NAM | 156.2° | 0.2° |
CAC | CAD | CAG | CAH | 20.7° | 180.0° |
CAD | CAC | CAB | HAB | 179.8° | 180.0° |
CAC | CAD | CAE | HAE | 178.4° | 179.9° |
CAC | CAB | CAA | HAA | 178.8° | 179.9° |
CAG | NAM | CAL | CAN | 179.3° | 179.8° |
CAG | NAM | CAL | NAK | 1.6° | 0.5° |
NAM | CAG | CAH | CAI | 2.1° | 0.2° |
NAM | CAG | CAH | HAH | 119.3° | 122.0° |
NAM | CAG | CAH | H1 | 123.5° | 121.5° |
CAL | NAM | CAG | CAH | 1.4° | 0.4° |
NAM | CAL | CAN | NAK | 179.2° | 179.7° |
NAM | CAL | CAN | CAO | 179.0° | 179.8° |
NAM | CAL | NAK | CAI | 2.7° | 0.3° |
NAM | CAL | NAK | NAP | 179.8° | 179.9° |
CAG | CAH | CAI | HAH | 121.4° | 121.8° |
CAG | CAH | CAI | H1 | 121.4° | 121.7° |
CAG | CAH | CAI | NAK | 3.1° | 0.0° |
CAG | CAH | CAI | OAJ | 179.8° | 180.0° |
CAG | CAH | HAH | H1 | 115.5° | 116.7° |
FAS | CAQ | CAO | CAN | 45.4° | 30.0° |
FAS | CAQ | CAO | FAT | 122.7° | 120.0° |
FAS | CAQ | CAO | FAR | 121.4° | 120.0° |
FAS | CAQ | CAO | NAP | 133.4° | 149.5° |
FAS | CAQ | FAT | FAR | 117.4° | 120.0° |
CAL | CAN | CAO | CAQ | 179.9° | 180.0° |
CAL | CAN | CAO | NAP | 1.3° | 0.5° |
CAN | CAL | NAK | CAI | 177.9° | 180.0° |
CAN | CAL | NAK | NAP | 0.8° | 0.3° |
CAO | CAN | CAL | NAK | 0.2° | 0.5° |
CAN | CAO | CAQ | NAP | 178.8° | 179.5° |
CAN | CAO | NAP | NAK | 1.7° | 0.3° |
CAN | CAO | CAQ | FAT | 168.1° | 90.0° |
CAN | CAO | CAQ | FAR | 76.0° | 149.9° |
CAL | NAK | CAI | CAH | 3.5° | 0.0° |
CAL | NAK | NAP | CAO | 1.5° | 0.1° |
CAL | NAK | CAI | NAP | 176.7° | 179.6° |
CAL | NAK | CAI | OAJ | 179.4° | 180.0° |
CAH | CAI | NAK | OAJ | 177.2° | 180.0° |
CAH | CAI | NAK | NAP | 179.8° | 179.6° |
CAI | CAH | HAH | H1 | 115.5° | 116.6° |
CAQ | CAO | NAP | NAK | 179.4° | 179.8° |
CAO | CAQ | FAT | FAR | 120.7° | 120.1° |
CAO | NAP | NAK | CAI | 178.5° | 179.7° |
NAP | CAO | CAQ | FAT | 10.7° | 90.5° |
NAP | CAO | CAQ | FAR | 105.2° | 29.5° |
NAK | CAI | CAH | HAH | 118.3° | 121.8° |
NAK | CAI | CAH | H1 | 124.6° | 121.8° |
NAP | NAK | CAI | OAJ | 2.7° | 0.4° |
OAJ | CAI | CAH | HAH | 58.8° | 58.2° |
OAJ | CAI | CAH | H1 | 58.3° | 58.3° |
HAA | CAA | CAB | HAB | 1.2° | 0.0° |
HAA | CAA | CAF | HAF | 0.8° | 0.2° |
HAB | CAB | CAC | HAC | 0.2° | 0.1° |
HAE | CAE | CAF | HAF | 0.6° | 0.2° |
HAV | CAV | CAW | HAW | 0.9° | 0.0° |
HAW | CAW | CAX | HAX | 1.2° | 0.0° |
HAX | CAX | CAY | HAY | 0.9° | 0.0° |
HAY | CAY | CAZ | HAZ | 0.4° | 0.2° |