459
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAT | CAK | sing | 1.53Å | 1.52Å | |
| CAT | HAT1 | sing | 1.09Å | 1.10Å | |
| CAT | HAT2 | sing | 1.09Å | 1.10Å | |
| CAT | HAT3 | sing | 1.09Å | 1.10Å | |
| CAK | CAJ | sing | 1.53Å | 1.53Å | |
| CAK | CAL | sing | 1.53Å | 1.53Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAJ | CAN | sing | 1.53Å | 1.50Å | |
| CAJ | CAI | sing | 1.56Å | 1.55Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAN | CAQ | sing | 1.53Å | 1.54Å | |
| CAN | CAP | sing | 1.53Å | 1.40Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ1 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ2 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ3 | sing | 1.09Å | 1.10Å | |
| CAP | CAO | sing | 1.53Å | 1.41Å | |
| CAP | HAP1 | sing | 1.09Å | 1.10Å | |
| CAP | HAP2 | sing | 1.09Å | 1.10Å | |
| CAO | CAL | sing | 1.53Å | 1.54Å | |
| CAO | HAO1 | sing | 1.09Å | 1.10Å | |
| CAO | HAO2 | sing | 1.09Å | 1.10Å | |
| CAL | CAR | sing | 1.53Å | 1.52Å | |
| CAL | CAM | sing | 1.53Å | 1.51Å | |
| CAR | OAS | sing | 1.43Å | 1.43Å | |
| CAR | HAR1 | sing | 1.09Å | 1.10Å | |
| CAR | HAR2 | sing | 1.09Å | 1.10Å | |
| OAS | HAS | sing | 0.97Å | 0.95Å | |
| CAM | OAH | sing | 1.43Å | 1.44Å | |
| CAM | HAM1 | sing | 1.09Å | 1.10Å | |
| CAM | HAM2 | sing | 1.09Å | 1.10Å | |
| OAH | CAI | sing | 1.43Å | 1.43Å | |
| CAI | CAD | sing | 1.51Å | 1.55Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAD | CAC | sing | 1.38Å | 1.40Å | Aromatic |
| CAD | CAE | doub | 1.38Å | 1.38Å | Aromatic |
| CAC | CAB | doub | 1.38Å | 1.41Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAB | CAA | sing | 1.39Å | 1.40Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAA | OAG | sing | 1.36Å | 1.37Å | |
| CAA | CAF | doub | 1.39Å | 1.39Å | Aromatic |
| OAG | HAG | sing | 0.97Å | 0.95Å | |
| CAF | CAE | sing | 1.38Å | 1.38Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAK | CAT | HAT1 | 109.5° | 109.5° |
| CAK | CAT | HAT2 | 109.5° | 109.4° |
| CAK | CAT | HAT3 | 109.5° | 109.4° |
| CAT | CAK | CAJ | 112.5° | 109.7° |
| CAT | CAK | CAL | 111.7° | 109.3° |
| CAT | CAK | HAK | 105.5° | 109.8° |
| HAT1 | CAT | HAT2 | 109.5° | 109.5° |
| HAT1 | CAT | HAT3 | 109.4° | 109.5° |
| HAT2 | CAT | HAT3 | 109.5° | 109.5° |
| CAJ | CAK | CAL | 108.4° | 108.0° |
| CAJ | CAK | HAK | 108.9° | 109.8° |
| CAK | CAJ | CAN | 103.7° | 108.6° |
| CAK | CAJ | CAI | 111.6° | 108.3° |
| CAK | CAJ | HAJ | 112.2° | 110.6° |
| CAL | CAK | HAK | 109.8° | 110.2° |
| CAK | CAL | CAO | 110.3° | 108.7° |
| CAK | CAL | CAR | 111.7° | 110.0° |
| CAK | CAL | CAM | 107.8° | 109.2° |
| CAN | CAJ | CAI | 110.3° | 108.6° |
| CAN | CAJ | HAJ | 113.4° | 110.6° |
| CAJ | CAN | CAQ | 120.1° | 109.5° |
| CAJ | CAN | CAP | 116.8° | 109.4° |
| CAJ | CAN | HAN | 141.6° | 109.4° |
| CAI | CAJ | HAJ | 105.8° | 110.0° |
| CAJ | CAI | OAH | 110.5° | 109.9° |
| CAJ | CAI | CAD | 117.3° | 109.5° |
| CAJ | CAI | HAI | 102.2° | 109.0° |
| CAQ | CAN | CAP | 123.1° | 109.5° |
| CAQ | CAN | HAN | 39.2° | 109.5° |
| CAN | CAQ | HAQ1 | 109.4° | 109.5° |
| CAN | CAQ | HAQ2 | 109.4° | 109.5° |
| CAN | CAQ | HAQ3 | 109.5° | 109.4° |
| CAP | CAN | HAN | 92.9° | 109.5° |
| CAN | CAP | CAO | 127.3° | 109.8° |
| CAN | CAP | HAP1 | 99.7° | 109.4° |
| CAN | CAP | HAP2 | 103.9° | 109.4° |
| HAQ1 | CAQ | HAQ2 | 109.5° | 109.5° |
| HAQ1 | CAQ | HAQ3 | 109.4° | 109.5° |
| HAQ2 | CAQ | HAQ3 | 109.5° | 109.5° |
| CAO | CAP | HAP1 | 99.7° | 109.5° |
| CAO | CAP | HAP2 | 103.9° | 109.4° |
| CAP | CAO | CAL | 113.5° | 109.4° |
| CAP | CAO | HAO1 | 107.3° | 109.5° |
| CAP | CAO | HAO2 | 108.2° | 109.5° |
| HAP1 | CAP | HAP2 | 124.8° | 109.3° |
| CAL | CAO | HAO1 | 107.2° | 109.5° |
| CAL | CAO | HAO2 | 108.2° | 109.4° |
| CAO | CAL | CAR | 110.6° | 110.0° |
| CAO | CAL | CAM | 108.9° | 109.0° |
| HAO1 | CAO | HAO2 | 112.6° | 109.5° |
| CAR | CAL | CAM | 107.3° | 110.0° |
| CAL | CAR | OAS | 109.6° | 109.5° |
| CAL | CAR | HAR1 | 109.4° | 109.4° |
| CAL | CAR | HAR2 | 109.4° | 109.5° |
| CAL | CAM | OAH | 105.6° | 109.7° |
| CAL | CAM | HAM1 | 111.6° | 109.4° |
| CAL | CAM | HAM2 | 110.8° | 109.4° |
| OAS | CAR | HAR1 | 109.4° | 109.5° |
| OAS | CAR | HAR2 | 109.4° | 109.5° |
| CAR | OAS | HAS | 109.5° | 106.8° |
| HAR1 | CAR | HAR2 | 109.6° | 109.5° |
| OAH | CAM | HAM1 | 111.6° | 109.4° |
| OAH | CAM | HAM2 | 110.8° | 109.4° |
| CAM | OAH | CAI | 109.7° | 107.8° |
| HAM1 | CAM | HAM2 | 106.5° | 109.4° |
| OAH | CAI | CAD | 106.6° | 109.5° |
| OAH | CAI | HAI | 113.9° | 109.5° |
| CAD | CAI | HAI | 106.4° | 109.4° |
| CAI | CAD | CAC | 123.4° | 120.0° |
| CAI | CAD | CAE | 117.4° | 120.0° |
| CAC | CAD | CAE | 119.2° | 120.1° |
| CAD | CAC | CAB | 119.8° | 120.1° |
| CAD | CAC | HAC | 120.1° | 119.9° |
| CAD | CAE | CAF | 121.0° | 120.1° |
| CAD | CAE | HAE | 119.5° | 119.9° |
| CAB | CAC | HAC | 120.1° | 120.0° |
| CAC | CAB | CAA | 120.0° | 119.9° |
| CAC | CAB | HAB | 120.0° | 120.0° |
| CAA | CAB | HAB | 120.0° | 120.0° |
| CAB | CAA | OAG | 122.2° | 120.1° |
| CAB | CAA | CAF | 119.5° | 119.9° |
| OAG | CAA | CAF | 118.3° | 120.0° |
| CAA | OAG | HAG | 109.5° | 106.8° |
| CAA | CAF | CAE | 120.4° | 119.9° |
| CAA | CAF | HAF | 119.8° | 120.1° |
| CAE | CAF | HAF | 119.8° | 120.0° |
| CAF | CAE | HAE | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAK | CAT | HAT1 | HAT2 | 120.0° | 120.0° |
| CAK | CAT | HAT1 | HAT3 | 120.0° | 120.0° |
| CAK | CAT | HAT2 | HAT3 | 120.0° | 119.9° |
| CAT | CAK | CAJ | CAL | 124.0° | 119.1° |
| CAT | CAK | CAJ | HAK | 116.6° | 120.7° |
| CAT | CAK | CAL | HAK | 116.7° | 120.7° |
| CAT | CAK | CAJ | CAN | 166.1° | 177.9° |
| CAT | CAK | CAJ | CAI | 75.2° | 64.4° |
| CAT | CAK | CAJ | HAJ | 43.3° | 56.3° |
| CAT | CAK | CAL | CAO | 175.1° | 177.6° |
| CAT | CAK | CAL | CAR | 51.6° | 57.1° |
| CAT | CAK | CAL | CAM | 66.1° | 63.7° |
| HAT1 | CAT | HAT2 | HAT3 | 120.0° | 120.0° |
| HAT1 | CAT | CAK | CAJ | 143.4° | 60.0° |
| HAT1 | CAT | CAK | CAL | 21.2° | 58.3° |
| HAT1 | CAT | CAK | HAK | 98.0° | 179.2° |
| HAT2 | CAT | CAK | CAJ | 23.3° | 180.0° |
| HAT2 | CAT | CAK | CAL | 98.8° | 61.7° |
| HAT2 | CAT | CAK | HAK | 142.0° | 59.2° |
| HAT3 | CAT | CAK | CAJ | 96.6° | 60.0° |
| HAT3 | CAT | CAK | CAL | 141.2° | 178.3° |
| HAT3 | CAT | CAK | HAK | 22.0° | 60.7° |
| CAJ | CAK | CAL | HAK | 118.9° | 119.9° |
| CAK | CAJ | CAN | CAI | 119.6° | 117.6° |
| CAK | CAJ | CAN | HAJ | 122.0° | 121.6° |
| CAK | CAJ | CAI | HAJ | 122.3° | 121.0° |
| CAK | CAJ | CAN | CAQ | 138.5° | 58.8° |
| CAK | CAJ | CAN | CAP | 39.8° | 61.2° |
| CAK | CAJ | CAN | HAN | 176.9° | 178.7° |
| CAJ | CAK | CAL | CAO | 60.5° | 63.1° |
| CAJ | CAK | CAL | CAR | 176.0° | 176.4° |
| CAJ | CAK | CAL | CAM | 58.3° | 55.7° |
| CAK | CAJ | CAI | OAH | 50.6° | 61.4° |
| CAK | CAJ | CAI | CAD | 173.1° | 178.3° |
| CAK | CAJ | CAI | HAI | 71.0° | 58.6° |
| CAL | CAK | CAJ | CAN | 70.0° | 63.1° |
| CAL | CAK | CAJ | CAI | 48.7° | 54.7° |
| CAL | CAK | CAJ | HAJ | 167.2° | 175.4° |
| CAK | CAL | CAO | CAP | 18.3° | 61.2° |
| CAK | CAL | CAO | CAR | 124.1° | 120.5° |
| CAK | CAL | CAO | CAM | 118.2° | 118.8° |
| CAK | CAL | CAO | HAO1 | 100.0° | 178.8° |
| CAK | CAL | CAO | HAO2 | 138.3° | 58.8° |
| CAK | CAL | CAR | CAM | 118.0° | 120.3° |
| CAK | CAL | CAR | OAS | 28.5° | 179.7° |
| CAK | CAL | CAR | HAR1 | 148.4° | 59.6° |
| CAK | CAL | CAR | HAR2 | 91.5° | 60.4° |
| CAK | CAL | CAM | OAH | 69.5° | 62.3° |
| CAK | CAL | CAM | HAM1 | 52.0° | 177.7° |
| CAK | CAL | CAM | HAM2 | 170.5° | 57.8° |
| HAK | CAK | CAJ | CAN | 49.5° | 57.1° |
| HAK | CAK | CAJ | CAI | 168.2° | 174.9° |
| HAK | CAK | CAJ | HAJ | 73.3° | 64.4° |
| HAK | CAK | CAL | CAO | 58.4° | 56.9° |
| HAK | CAK | CAL | CAR | 65.1° | 63.7° |
| HAK | CAK | CAL | CAM | 177.2° | 175.6° |
| CAN | CAJ | CAI | HAJ | 123.0° | 121.2° |
| CAJ | CAN | CAQ | CAP | 178.2° | 119.9° |
| CAJ | CAN | CAQ | HAN | 136.4° | 120.0° |
| CAJ | CAN | CAP | HAN | 155.0° | 120.0° |
| CAJ | CAN | CAQ | HAQ1 | 91.9° | 180.0° |
| CAJ | CAN | CAQ | HAQ2 | 28.1° | 60.0° |
| CAJ | CAN | CAQ | HAQ3 | 148.1° | 60.0° |
| CAJ | CAN | CAP | CAO | 0.8° | 59.2° |
| CAJ | CAN | CAP | HAP1 | 109.5° | 60.9° |
| CAJ | CAN | CAP | HAP2 | 120.8° | 179.3° |
| CAN | CAJ | CAI | OAH | 64.1° | 56.4° |
| CAN | CAJ | CAI | CAD | 58.4° | 63.9° |
| CAN | CAJ | CAI | HAI | 174.3° | 176.3° |
| CAI | CAJ | CAN | CAQ | 101.8° | 176.4° |
| CAI | CAJ | CAN | CAP | 79.8° | 56.3° |
| CAI | CAJ | CAN | HAN | 57.2° | 63.7° |
| CAJ | CAI | OAH | CAM | 62.3° | 66.9° |
| CAJ | CAI | OAH | CAD | 128.6° | 120.4° |
| CAJ | CAI | OAH | HAI | 114.4° | 119.7° |
| CAJ | CAI | CAD | HAI | 113.6° | 119.5° |
| CAJ | CAI | CAD | CAC | 84.8° | 85.3° |
| CAJ | CAI | CAD | CAE | 96.6° | 94.4° |
| HAJ | CAJ | CAN | CAQ | 16.6° | 62.8° |
| HAJ | CAJ | CAN | CAP | 161.7° | 177.2° |
| HAJ | CAJ | CAN | HAN | 61.2° | 57.2° |
| HAJ | CAJ | CAI | OAH | 172.8° | 177.6° |
| HAJ | CAJ | CAI | CAD | 64.7° | 57.3° |
| HAJ | CAJ | CAI | HAI | 51.3° | 62.5° |
| CAQ | CAN | CAP | HAN | 26.8° | 120.1° |
| CAN | CAQ | HAQ1 | HAQ2 | 120.0° | 120.1° |
| CAN | CAQ | HAQ1 | HAQ3 | 120.0° | 119.9° |
| CAN | CAQ | HAQ2 | HAQ3 | 120.0° | 120.0° |
| CAQ | CAN | CAP | CAO | 179.0° | 60.7° |
| CAQ | CAN | CAP | HAP1 | 68.8° | 179.1° |
| CAQ | CAN | CAP | HAP2 | 61.0° | 59.4° |
| CAP | CAN | CAQ | HAQ1 | 86.3° | 60.0° |
| CAP | CAN | CAQ | HAQ2 | 153.7° | 179.9° |
| CAP | CAN | CAQ | HAQ3 | 33.7° | 59.9° |
| CAN | CAP | CAO | HAP1 | 110.3° | 120.1° |
| CAN | CAP | CAO | HAP2 | 120.0° | 120.1° |
| CAN | CAP | HAP1 | HAP2 | 114.6° | 119.8° |
| CAN | CAP | CAO | CAL | 12.8° | 59.2° |
| CAN | CAP | CAO | HAO1 | 131.1° | 179.2° |
| CAN | CAP | CAO | HAO2 | 107.2° | 60.7° |
| HAN | CAN | CAQ | HAQ1 | 131.7° | 60.1° |
| HAN | CAN | CAQ | HAQ2 | 108.2° | 60.0° |
| HAN | CAN | CAQ | HAQ3 | 11.8° | 180.0° |
| HAN | CAN | CAP | CAO | 154.2° | 179.2° |
| HAN | CAN | CAP | HAP1 | 95.6° | 59.1° |
| HAN | CAN | CAP | HAP2 | 34.2° | 60.7° |
| HAQ1 | CAQ | HAQ2 | HAQ3 | 120.0° | 120.0° |
| CAO | CAP | HAP1 | HAP2 | 114.6° | 119.9° |
| CAP | CAO | CAL | HAO1 | 118.3° | 120.0° |
| CAP | CAO | CAL | HAO2 | 120.0° | 119.9° |
| CAP | CAO | HAO1 | HAO2 | 118.9° | 120.0° |
| CAP | CAO | CAL | CAR | 142.5° | 178.3° |
| CAP | CAO | CAL | CAM | 99.9° | 57.7° |
| HAP1 | CAP | CAO | CAL | 97.4° | 60.9° |
| HAP1 | CAP | CAO | HAO1 | 20.8° | 59.1° |
| HAP1 | CAP | CAO | HAO2 | 142.6° | 179.2° |
| HAP2 | CAP | CAO | CAL | 132.8° | 179.3° |
| HAP2 | CAP | CAO | HAO1 | 108.9° | 60.7° |
| HAP2 | CAP | CAO | HAO2 | 12.8° | 59.4° |
| CAL | CAO | HAO1 | HAO2 | 118.9° | 120.0° |
| CAO | CAL | CAR | CAM | 118.7° | 120.0° |
| CAO | CAL | CAR | OAS | 94.9° | 60.0° |
| CAO | CAL | CAR | HAR1 | 25.1° | 60.1° |
| CAO | CAL | CAR | HAR2 | 145.2° | 180.0° |
| CAO | CAL | CAM | OAH | 50.2° | 56.3° |
| CAO | CAL | CAM | HAM1 | 171.7° | 63.8° |
| CAO | CAL | CAM | HAM2 | 69.8° | 176.4° |
| HAO1 | CAO | CAL | CAR | 24.2° | 58.3° |
| HAO1 | CAO | CAL | CAM | 141.9° | 62.3° |
| HAO2 | CAO | CAL | CAR | 97.5° | 61.8° |
| HAO2 | CAO | CAL | CAM | 20.2° | 177.6° |
| CAL | CAR | OAS | HAR1 | 120.0° | 120.0° |
| CAL | CAR | OAS | HAR2 | 120.0° | 120.0° |
| CAL | CAR | HAR1 | HAR2 | 120.0° | 120.0° |
| CAL | CAR | OAS | HAS | 77.6° | 180.0° |
| CAR | CAL | CAM | OAH | 170.0° | 176.9° |
| CAR | CAL | CAM | HAM1 | 68.5° | 56.9° |
| CAR | CAL | CAM | HAM2 | 50.0° | 63.0° |
| CAM | CAL | CAR | OAS | 146.5° | 60.1° |
| CAM | CAL | CAR | HAR1 | 93.6° | 179.9° |
| CAM | CAL | CAR | HAR2 | 26.5° | 59.9° |
| CAL | CAM | OAH | HAM1 | 121.5° | 120.1° |
| CAL | CAM | OAH | HAM2 | 120.0° | 120.1° |
| CAL | CAM | HAM1 | HAM2 | 121.0° | 119.9° |
| CAL | CAM | OAH | CAI | 72.0° | 67.2° |
| OAS | CAR | HAR1 | HAR2 | 119.9° | 120.0° |
| HAR1 | CAR | OAS | HAS | 42.4° | 60.0° |
| HAR2 | CAR | OAS | HAS | 162.4° | 60.0° |
| OAH | CAM | HAM1 | HAM2 | 121.0° | 119.9° |
| CAM | OAH | CAI | CAD | 169.1° | 172.8° |
| CAM | OAH | CAI | HAI | 52.1° | 52.8° |
| HAM1 | CAM | OAH | CAI | 49.5° | 172.7° |
| HAM2 | CAM | OAH | CAI | 168.0° | 52.8° |
| OAH | CAI | CAD | HAI | 121.9° | 120.0° |
| OAH | CAI | CAD | CAC | 39.6° | 35.2° |
| OAH | CAI | CAD | CAE | 138.9° | 145.0° |
| CAI | CAD | CAC | CAE | 178.5° | 179.7° |
| CAI | CAD | CAC | CAB | 179.9° | 179.7° |
| CAI | CAD | CAC | HAC | 0.1° | 0.2° |
| CAI | CAD | CAE | CAF | 179.6° | 179.9° |
| CAI | CAD | CAE | HAE | 0.4° | 0.0° |
| HAI | CAI | CAD | CAC | 161.5° | 155.2° |
| HAI | CAI | CAD | CAE | 17.0° | 25.1° |
| CAD | CAC | CAB | HAC | 180.0° | 179.5° |
| CAD | CAC | CAB | CAA | 1.3° | 0.5° |
| CAD | CAC | CAB | HAB | 178.7° | 179.7° |
| CAC | CAD | CAE | CAF | 1.0° | 0.3° |
| CAC | CAD | CAE | HAE | 179.0° | 179.8° |
| CAE | CAD | CAC | CAB | 1.6° | 0.6° |
| CAE | CAD | CAC | HAC | 178.4° | 180.0° |
| CAD | CAE | CAF | CAA | 0.1° | 0.1° |
| CAD | CAE | CAF | HAE | 180.0° | 179.9° |
| CAD | CAE | CAF | HAF | 179.9° | 180.0° |
| CAC | CAB | CAA | HAB | 180.0° | 179.8° |
| CAC | CAB | CAA | OAG | 178.9° | 179.7° |
| CAC | CAB | CAA | CAF | 0.4° | 0.3° |
| HAC | CAC | CAB | CAA | 178.7° | 180.0° |
| HAC | CAC | CAB | HAB | 1.3° | 0.2° |
| CAB | CAA | OAG | CAF | 179.3° | 180.0° |
| CAB | CAA | OAG | HAG | 17.9° | 89.9° |
| CAB | CAA | CAF | CAE | 0.2° | 0.0° |
| CAB | CAA | CAF | HAF | 179.8° | 180.0° |
| HAB | CAB | CAA | OAG | 1.1° | 0.0° |
| HAB | CAB | CAA | CAF | 179.6° | 180.0° |
| OAG | CAA | CAF | CAE | 179.5° | 180.0° |
| OAG | CAA | CAF | HAF | 0.5° | 0.0° |
| CAF | CAA | OAG | HAG | 161.4° | 90.1° |
| CAA | CAF | CAE | HAF | 180.0° | 179.9° |
| CAA | CAF | CAE | HAE | 179.9° | 180.0° |
| HAF | CAF | CAE | HAE | 0.1° | 0.1° |
