956
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAB | doub | 1.39Å | 1.39Å | Aromatic |
| CAA | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| CAB | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | CAF | doub | 1.39Å | 1.39Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | CAE | doub | 1.40Å | 1.39Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | CAF | sing | 1.41Å | 1.39Å | Aromatic |
| CAE | CAJ | sing | 1.47Å | 1.39Å | |
| CAF | NAG | sing | 1.38Å | 1.40Å | |
| NAG | CAL | sing | 1.47Å | 1.48Å | |
| NAG | CAH | sing | 1.34Å | 1.40Å | |
| CAI | CAH | sing | 1.42Å | 1.39Å | |
| CAH | OAK | doub | 1.22Å | 1.23Å | |
| CAJ | CAI | doub | 1.40Å | 1.39Å | |
| CAI | CAZ | sing | 1.43Å | 1.43Å | |
| NAM | CAJ | sing | 1.37Å | 1.41Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAL | HALB | sing | 1.09Å | 1.10Å | |
| CAN | NAM | sing | 1.47Å | 1.48Å | |
| NAM | CAR | sing | 1.47Å | 1.48Å | |
| CAO | CAN | sing | 1.53Å | 1.53Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HANA | sing | 1.09Å | 1.10Å | |
| CAO | NAP | sing | 1.47Å | 1.48Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| CAS | NAP | sing | 1.35Å | 1.33Å | |
| NAP | CAQ | sing | 1.47Å | 1.48Å | |
| CAQ | CAR | sing | 1.54Å | 1.53Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| CAQ | HAQA | sing | 1.09Å | 1.10Å | |
| CAR | HAR | sing | 1.09Å | 1.10Å | |
| CAR | HARA | sing | 1.09Å | 1.10Å | |
| CAU | CAS | sing | 1.47Å | 1.53Å | |
| CAS | OAT | doub | 1.22Å | 1.23Å | |
| CAY | CAU | doub | 1.37Å | 1.33Å | Aromatic |
| SAV | CAU | sing | 1.76Å | 1.71Å | Aromatic |
| CAW | SAV | sing | 1.71Å | 1.71Å | Aromatic |
| CAW | CAX | doub | 1.34Å | 1.33Å | Aromatic |
| CAW | HAW | sing | 1.08Å | 1.08Å | |
| CAX | CAY | sing | 1.37Å | 1.34Å | Aromatic |
| CAX | HAX | sing | 1.08Å | 1.08Å | |
| CAY | HAY | sing | 1.08Å | 1.08Å | |
| CAZ | NBA | trip | 1.14Å | 1.14Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAA | CAD | 120.0° | 120.3° |
| CAB | CAA | HAA | 120.0° | 119.8° |
| CAA | CAB | CAC | 119.8° | 120.7° |
| CAA | CAB | HAB | 120.1° | 119.6° |
| CAD | CAA | HAA | 120.0° | 119.9° |
| CAA | CAD | CAE | 120.2° | 119.7° |
| CAA | CAD | HAD | 119.9° | 120.1° |
| CAC | CAB | HAB | 120.1° | 119.7° |
| CAB | CAC | CAF | 120.2° | 120.0° |
| CAB | CAC | HAC | 119.9° | 120.0° |
| CAF | CAC | HAC | 119.9° | 120.0° |
| CAC | CAF | CAE | 120.0° | 119.3° |
| CAC | CAF | NAG | 120.6° | 120.6° |
| CAE | CAD | HAD | 119.9° | 120.2° |
| CAD | CAE | CAF | 119.7° | 120.0° |
| CAD | CAE | CAJ | 120.0° | 121.0° |
| CAF | CAE | CAJ | 120.2° | 119.0° |
| CAE | CAF | NAG | 119.4° | 120.0° |
| CAE | CAJ | CAI | 120.4° | 118.1° |
| CAE | CAJ | NAM | 119.8° | 120.9° |
| CAF | NAG | CAL | 120.7° | 119.1° |
| CAF | NAG | CAH | 120.3° | 121.7° |
| CAL | NAG | CAH | 119.0° | 119.2° |
| NAG | CAL | HAL | 109.5° | 109.5° |
| NAG | CAL | HALA | 109.5° | 109.4° |
| NAG | CAL | HALB | 109.5° | 109.5° |
| NAG | CAH | CAI | 119.9° | 121.6° |
| NAG | CAH | OAK | 119.9° | 119.2° |
| CAI | CAH | OAK | 120.2° | 119.2° |
| CAH | CAI | CAJ | 119.8° | 119.6° |
| CAH | CAI | CAZ | 119.6° | 120.2° |
| CAJ | CAI | CAZ | 120.6° | 120.2° |
| CAI | CAJ | NAM | 119.7° | 121.0° |
| CAI | CAZ | NBA | 179.7° | 179.9° |
| CAJ | NAM | CAN | 119.8° | 120.6° |
| CAJ | NAM | CAR | 120.6° | 120.6° |
| HAL | CAL | HALA | 109.5° | 109.6° |
| HAL | CAL | HALB | 109.5° | 109.5° |
| HALA | CAL | HALB | 109.5° | 109.4° |
| CAN | NAM | CAR | 119.6° | 118.8° |
| NAM | CAN | CAO | 109.8° | 108.6° |
| NAM | CAN | HAN | 109.4° | 109.6° |
| NAM | CAN | HANA | 109.4° | 109.6° |
| NAM | CAR | CAQ | 109.5° | 108.4° |
| NAM | CAR | HAR | 109.5° | 109.6° |
| NAM | CAR | HARA | 109.5° | 109.6° |
| CAO | CAN | HAN | 109.3° | 109.6° |
| CAO | CAN | HANA | 109.4° | 109.8° |
| CAN | CAO | NAP | 110.3° | 108.6° |
| CAN | CAO | HAO | 109.2° | 109.6° |
| CAN | CAO | HAOA | 109.2° | 109.6° |
| HAN | CAN | HANA | 109.6° | 109.6° |
| NAP | CAO | HAO | 109.2° | 109.6° |
| NAP | CAO | HAOA | 109.2° | 109.6° |
| CAO | NAP | CAS | 119.9° | 120.6° |
| CAO | NAP | CAQ | 120.1° | 118.8° |
| HAO | CAO | HAOA | 109.7° | 109.8° |
| CAS | NAP | CAQ | 120.0° | 120.6° |
| NAP | CAS | CAU | 120.8° | 120.0° |
| NAP | CAS | OAT | 119.8° | 120.0° |
| NAP | CAQ | CAR | 110.3° | 108.6° |
| NAP | CAQ | HAQ | 109.2° | 109.6° |
| NAP | CAQ | HAQA | 109.2° | 109.6° |
| CAR | CAQ | HAQ | 109.2° | 109.7° |
| CAR | CAQ | HAQA | 109.2° | 109.5° |
| CAQ | CAR | HAR | 109.4° | 109.7° |
| CAQ | CAR | HARA | 109.5° | 109.7° |
| HAQ | CAQ | HAQA | 109.8° | 109.7° |
| HAR | CAR | HARA | 109.5° | 109.7° |
| CAU | CAS | OAT | 119.4° | 120.0° |
| CAS | CAU | CAY | 127.3° | 125.5° |
| CAS | CAU | SAV | 124.5° | 125.4° |
| CAY | CAU | SAV | 108.2° | 109.1° |
| CAU | CAY | CAX | 114.4° | 113.3° |
| CAU | CAY | HAY | 122.8° | 123.3° |
| CAU | SAV | CAW | 93.7° | 91.6° |
| SAV | CAW | CAX | 106.8° | 111.0° |
| SAV | CAW | HAW | 126.6° | 124.6° |
| CAX | CAW | HAW | 126.6° | 124.5° |
| CAW | CAX | CAY | 116.9° | 115.1° |
| CAW | CAX | HAX | 121.5° | 122.5° |
| CAY | CAX | HAX | 121.6° | 122.4° |
| CAX | CAY | HAY | 122.8° | 123.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAA | CAD | HAA | 180.0° | 179.7° |
| CAA | CAB | CAC | HAB | 180.0° | 179.9° |
| CAA | CAB | CAC | CAF | 0.0° | 0.1° |
| CAA | CAB | CAC | HAC | 180.0° | 179.9° |
| CAB | CAA | CAD | CAE | 0.1° | 0.0° |
| CAB | CAA | CAD | HAD | 179.9° | 180.0° |
| CAD | CAA | CAB | CAC | 0.1° | 0.1° |
| CAD | CAA | CAB | HAB | 179.9° | 180.0° |
| CAA | CAD | CAE | HAD | 180.0° | 179.9° |
| CAA | CAD | CAE | CAF | 0.0° | 0.0° |
| CAA | CAD | CAE | CAJ | 179.7° | 180.0° |
| HAA | CAA | CAB | CAC | 179.9° | 179.8° |
| HAA | CAA | CAB | HAB | 0.1° | 0.3° |
| HAA | CAA | CAD | CAE | 179.9° | 179.8° |
| HAA | CAA | CAD | HAD | 0.1° | 0.3° |
| CAB | CAC | CAF | HAC | 180.0° | 180.0° |
| CAB | CAC | CAF | CAE | 0.0° | 0.0° |
| CAB | CAC | CAF | NAG | 179.8° | 180.0° |
| HAB | CAB | CAC | CAF | 179.9° | 180.0° |
| HAB | CAB | CAC | HAC | 0.0° | 0.0° |
| CAC | CAF | CAE | CAD | 0.0° | 0.0° |
| CAC | CAF | CAE | NAG | 179.8° | 180.0° |
| CAC | CAF | CAE | CAJ | 179.7° | 180.0° |
| CAC | CAF | NAG | CAL | 0.6° | 0.0° |
| CAC | CAF | NAG | CAH | 180.0° | 180.0° |
| HAC | CAC | CAF | CAE | 179.9° | 179.9° |
| HAC | CAC | CAF | NAG | 0.2° | 0.0° |
| CAD | CAE | CAF | CAJ | 179.7° | 180.0° |
| CAD | CAE | CAF | NAG | 179.8° | 180.0° |
| CAD | CAE | CAJ | CAI | 179.9° | 179.9° |
| CAD | CAE | CAJ | NAM | 3.1° | 0.0° |
| HAD | CAD | CAE | CAF | 180.0° | 179.9° |
| HAD | CAD | CAE | CAJ | 0.3° | 0.0° |
| CAE | CAF | NAG | CAL | 179.3° | 180.0° |
| CAE | CAF | NAG | CAH | 0.2° | 0.0° |
| CAF | CAE | CAJ | CAI | 0.4° | 0.1° |
| CAF | CAE | CAJ | NAM | 176.6° | 180.0° |
| CAJ | CAE | CAF | NAG | 0.1° | 0.0° |
| CAE | CAJ | CAI | CAH | 0.4° | 0.1° |
| CAE | CAJ | CAI | NAM | 177.0° | 179.9° |
| CAE | CAJ | CAI | CAZ | 179.5° | 180.0° |
| CAE | CAJ | NAM | CAN | 51.2° | 113.5° |
| CAE | CAJ | NAM | CAR | 125.2° | 66.3° |
| CAF | NAG | CAL | CAH | 179.5° | 180.0° |
| CAF | NAG | CAH | CAI | 0.2° | 0.0° |
| CAF | NAG | CAH | OAK | 179.9° | 180.0° |
| CAF | NAG | CAL | HAL | 180.0° | 89.9° |
| CAF | NAG | CAL | HALA | 60.0° | 150.0° |
| CAF | NAG | CAL | HALB | 60.0° | 30.1° |
| CAL | NAG | CAH | CAI | 179.3° | 180.0° |
| CAL | NAG | CAH | OAK | 0.6° | 0.1° |
| NAG | CAL | HAL | HALA | 120.0° | 120.0° |
| NAG | CAL | HAL | HALB | 120.0° | 120.0° |
| NAG | CAL | HALA | HALB | 120.0° | 119.9° |
| NAG | CAH | CAI | OAK | 179.9° | 179.9° |
| NAG | CAH | CAI | CAJ | 0.1° | 0.1° |
| NAG | CAH | CAI | CAZ | 179.8° | 180.0° |
| CAH | NAG | CAL | HAL | 0.5° | 90.0° |
| CAH | NAG | CAL | HALA | 119.5° | 30.1° |
| CAH | NAG | CAL | HALB | 120.5° | 150.0° |
| CAH | CAI | CAJ | CAZ | 179.9° | 179.9° |
| CAH | CAI | CAJ | NAM | 176.7° | 179.9° |
| CAH | CAI | CAZ | NBA | 10.6° | 24.1° |
| OAK | CAH | CAI | CAJ | 179.8° | 180.0° |
| OAK | CAH | CAI | CAZ | 0.3° | 0.1° |
| CAI | CAJ | NAM | CAN | 125.8° | 66.6° |
| CAI | CAJ | NAM | CAR | 57.7° | 113.6° |
| CAJ | CAI | CAZ | NBA | 169.5° | 156.0° |
| CAZ | CAI | CAJ | NAM | 3.4° | 0.0° |
| CAJ | NAM | CAN | CAR | 176.5° | 179.8° |
| CAJ | NAM | CAN | CAO | 131.0° | 124.8° |
| CAJ | NAM | CAN | HAN | 109.0° | 5.0° |
| CAJ | NAM | CAN | HANA | 11.0° | 115.3° |
| CAJ | NAM | CAR | CAQ | 130.8° | 124.7° |
| CAJ | NAM | CAR | HAR | 10.8° | 115.5° |
| CAJ | NAM | CAR | HARA | 109.2° | 5.0° |
| HAL | CAL | HALA | HALB | 120.0° | 120.0° |
| NAM | CAN | CAO | HAN | 120.0° | 119.7° |
| NAM | CAN | CAO | HANA | 120.0° | 119.8° |
| NAM | CAN | HAN | HANA | 119.9° | 120.3° |
| NAM | CAN | CAO | NAP | 45.7° | 49.4° |
| NAM | CAN | CAO | HAO | 165.7° | 70.3° |
| NAM | CAN | CAO | HAOA | 74.3° | 169.2° |
| CAN | NAM | CAR | CAQ | 52.7° | 55.5° |
| CAN | NAM | CAR | HAR | 172.7° | 64.3° |
| CAN | NAM | CAR | HARA | 67.3° | 175.2° |
| CAR | NAM | CAN | CAO | 52.5° | 55.5° |
| CAR | NAM | CAN | HAN | 67.4° | 175.2° |
| CAR | NAM | CAN | HANA | 172.5° | 64.5° |
| NAM | CAR | CAQ | NAP | 46.2° | 49.6° |
| NAM | CAR | CAQ | HAR | 120.0° | 119.7° |
| NAM | CAR | CAQ | HARA | 120.0° | 119.7° |
| NAM | CAR | CAQ | HAQ | 166.2° | 70.2° |
| NAM | CAR | CAQ | HAQA | 73.8° | 169.3° |
| NAM | CAR | HAR | HARA | 120.0° | 120.4° |
| CAO | CAN | HAN | HANA | 119.9° | 120.6° |
| CAN | CAO | NAP | HAO | 120.0° | 119.7° |
| CAN | CAO | NAP | HAOA | 120.0° | 119.7° |
| CAN | CAO | HAO | HAOA | 119.7° | 120.4° |
| CAN | CAO | NAP | CAS | 130.8° | 124.8° |
| CAN | CAO | NAP | CAQ | 49.5° | 55.2° |
| HAN | CAN | CAO | NAP | 74.3° | 169.2° |
| HAN | CAN | CAO | HAO | 45.7° | 49.4° |
| HAN | CAN | CAO | HAOA | 165.7° | 71.1° |
| HANA | CAN | CAO | NAP | 165.7° | 70.4° |
| HANA | CAN | CAO | HAO | 74.3° | 169.8° |
| HANA | CAN | CAO | HAOA | 45.7° | 49.3° |
| NAP | CAO | HAO | HAOA | 119.7° | 120.5° |
| CAO | NAP | CAS | CAQ | 179.7° | 179.9° |
| CAO | NAP | CAQ | CAR | 49.9° | 55.4° |
| CAO | NAP | CAQ | HAQ | 169.8° | 64.5° |
| CAO | NAP | CAQ | HAQA | 70.2° | 175.0° |
| CAO | NAP | CAS | CAU | 8.3° | 173.7° |
| CAO | NAP | CAS | OAT | 172.2° | 6.3° |
| HAO | CAO | NAP | CAS | 10.8° | 115.4° |
| HAO | CAO | NAP | CAQ | 169.5° | 64.5° |
| HAOA | CAO | NAP | CAS | 109.2° | 5.1° |
| HAOA | CAO | NAP | CAQ | 70.5° | 174.9° |
| CAS | NAP | CAQ | CAR | 130.5° | 124.7° |
| CAS | NAP | CAQ | HAQ | 10.5° | 115.4° |
| CAS | NAP | CAQ | HAQA | 109.5° | 5.1° |
| NAP | CAS | CAU | OAT | 179.6° | 180.0° |
| NAP | CAS | CAU | CAY | 49.2° | 148.1° |
| NAP | CAS | CAU | SAV | 132.3° | 32.2° |
| NAP | CAQ | CAR | HAQ | 120.0° | 119.8° |
| NAP | CAQ | CAR | HAQA | 120.0° | 119.7° |
| NAP | CAQ | HAQ | HAQA | 119.7° | 120.4° |
| NAP | CAQ | CAR | HAR | 166.2° | 70.1° |
| NAP | CAQ | CAR | HARA | 73.8° | 169.3° |
| CAQ | NAP | CAS | CAU | 172.1° | 6.3° |
| CAQ | NAP | CAS | OAT | 7.5° | 173.7° |
| CAR | CAQ | HAQ | HAQA | 119.7° | 120.4° |
| CAQ | CAR | HAR | HARA | 120.0° | 120.7° |
| HAQ | CAQ | CAR | HAR | 73.8° | 170.2° |
| HAQ | CAQ | CAR | HARA | 46.2° | 49.5° |
| HAQA | CAQ | CAR | HAR | 46.2° | 49.6° |
| HAQA | CAQ | CAR | HARA | 166.2° | 71.0° |
| CAS | CAU | CAY | SAV | 178.8° | 179.8° |
| CAS | CAU | SAV | CAW | 178.8° | 180.0° |
| CAS | CAU | CAY | CAX | 178.8° | 179.8° |
| CAS | CAU | CAY | HAY | 1.2° | 0.2° |
| OAT | CAS | CAU | CAY | 130.4° | 31.9° |
| OAT | CAS | CAU | SAV | 48.2° | 147.8° |
| CAY | CAU | SAV | CAW | 0.0° | 0.2° |
| CAU | CAY | CAX | CAW | 0.1° | 0.4° |
| CAU | CAY | CAX | HAY | 180.0° | 179.6° |
| CAU | CAY | CAX | HAX | 180.0° | 179.8° |
| CAU | SAV | CAW | CAX | 0.1° | 0.0° |
| CAU | SAV | CAW | HAW | 179.9° | 180.0° |
| SAV | CAU | CAY | CAX | 0.0° | 0.4° |
| SAV | CAU | CAY | HAY | 180.0° | 180.0° |
| SAV | CAW | CAX | HAW | 180.0° | 180.0° |
| SAV | CAW | CAX | CAY | 0.1° | 0.2° |
| SAV | CAW | CAX | HAX | 179.9° | 179.9° |
| CAW | CAX | CAY | HAX | 180.0° | 179.8° |
| CAW | CAX | CAY | HAY | 179.9° | 180.0° |
| HAW | CAW | CAX | CAY | 179.9° | 179.8° |
| HAW | CAW | CAX | HAX | 0.1° | 0.0° |
| HAX | CAX | CAY | HAY | 0.0° | 0.1° |
