458
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAK | CAJ | sing | 1.54Å | 1.54Å | |
| CAK | CAL | sing | 1.53Å | 1.53Å | |
| CAK | HAK1 | sing | 1.09Å | 1.10Å | |
| CAK | HAK2 | sing | 1.09Å | 1.10Å | |
| CAJ | CAO | sing | 1.51Å | 1.50Å | |
| CAJ | CAI | sing | 1.52Å | 1.56Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAO | CAR | sing | 1.51Å | 1.53Å | |
| CAO | CAQ | doub | 1.29Å | 1.39Å | |
| CAR | HAR1 | sing | 1.09Å | 1.10Å | |
| CAR | HAR2 | sing | 1.09Å | 1.10Å | |
| CAR | HAR3 | sing | 1.09Å | 1.10Å | |
| CAQ | CAP | sing | 1.50Å | 1.40Å | |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CAP | CAL | sing | 1.53Å | 1.55Å | |
| CAP | HAP1 | sing | 1.09Å | 1.10Å | |
| CAP | HAP2 | sing | 1.09Å | 1.10Å | |
| CAL | CAT | sing | 1.53Å | 1.54Å | |
| CAL | CAM | sing | 1.52Å | 1.51Å | |
| CAT | OAU | sing | 1.43Å | 1.45Å | |
| CAT | HAT1 | sing | 1.09Å | 1.10Å | |
| CAT | HAT2 | sing | 1.09Å | 1.10Å | |
| OAU | HAU | sing | 0.97Å | 0.95Å | |
| CAM | OAH | sing | 1.42Å | 1.44Å | |
| CAM | HAM1 | sing | 1.09Å | 1.10Å | |
| CAM | HAM2 | sing | 1.09Å | 1.10Å | |
| OAH | CAI | sing | 1.43Å | 1.42Å | |
| CAI | CAD | sing | 1.51Å | 1.54Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAD | CAC | sing | 1.38Å | 1.41Å | Aromatic |
| CAD | CAE | doub | 1.38Å | 1.41Å | Aromatic |
| CAC | CAB | doub | 1.38Å | 1.41Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAB | CAA | sing | 1.39Å | 1.41Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAA | OAG | sing | 1.36Å | 1.36Å | |
| CAA | CAF | doub | 1.39Å | 1.41Å | Aromatic |
| OAG | HAG | sing | 0.97Å | 0.95Å | |
| CAF | CAE | sing | 1.38Å | 1.42Å | 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) |
| CAJ | CAK | CAL | 105.7° | 107.1° |
| CAJ | CAK | HAK1 | 111.6° | 109.9° |
| CAJ | CAK | HAK2 | 110.8° | 109.9° |
| CAK | CAJ | CAO | 104.4° | 108.4° |
| CAK | CAJ | CAI | 113.4° | 107.3° |
| CAK | CAJ | HAJ | 109.6° | 110.6° |
| CAL | CAK | HAK1 | 111.6° | 110.4° |
| CAL | CAK | HAK2 | 110.8° | 109.4° |
| CAK | CAL | CAP | 110.5° | 109.0° |
| CAK | CAL | CAT | 112.4° | 109.0° |
| CAK | CAL | CAM | 106.1° | 109.7° |
| HAK1 | CAK | HAK2 | 106.6° | 110.0° |
| CAO | CAJ | CAI | 107.2° | 107.4° |
| CAO | CAJ | HAJ | 115.6° | 111.8° |
| CAJ | CAO | CAR | 121.7° | 118.6° |
| CAJ | CAO | CAQ | 115.5° | 122.8° |
| CAI | CAJ | HAJ | 106.9° | 111.1° |
| CAJ | CAI | OAH | 113.8° | 107.9° |
| CAJ | CAI | CAD | 112.1° | 109.6° |
| CAJ | CAI | HAI | 105.5° | 110.1° |
| CAR | CAO | CAQ | 122.8° | 118.6° |
| CAO | CAR | HAR1 | 109.5° | 109.4° |
| CAO | CAR | HAR2 | 109.5° | 109.4° |
| CAO | CAR | HAR3 | 109.5° | 109.4° |
| CAO | CAQ | CAP | 125.6° | 124.8° |
| CAO | CAQ | HAQ | 117.2° | 117.6° |
| HAR1 | CAR | HAR2 | 109.5° | 109.5° |
| HAR1 | CAR | HAR3 | 109.5° | 109.5° |
| HAR2 | CAR | HAR3 | 109.5° | 109.5° |
| CAP | CAQ | HAQ | 117.2° | 117.6° |
| CAQ | CAP | CAL | 115.3° | 111.2° |
| CAQ | CAP | HAP1 | 106.2° | 109.1° |
| CAQ | CAP | HAP2 | 107.6° | 109.1° |
| CAL | CAP | HAP1 | 106.3° | 109.2° |
| CAL | CAP | HAP2 | 107.6° | 109.1° |
| CAP | CAL | CAT | 109.9° | 109.0° |
| CAP | CAL | CAM | 108.3° | 111.3° |
| HAP1 | CAP | HAP2 | 114.1° | 109.1° |
| CAT | CAL | CAM | 109.4° | 109.0° |
| CAL | CAT | OAU | 110.9° | 109.5° |
| CAL | CAT | HAT1 | 108.7° | 109.5° |
| CAL | CAT | HAT2 | 109.0° | 109.5° |
| CAL | CAM | OAH | 103.8° | 111.5° |
| CAL | CAM | HAM1 | 112.6° | 109.1° |
| CAL | CAM | HAM2 | 111.4° | 109.1° |
| OAU | CAT | HAT1 | 108.7° | 109.5° |
| OAU | CAT | HAT2 | 109.0° | 109.4° |
| CAT | OAU | HAU | 109.5° | 106.8° |
| HAT1 | CAT | HAT2 | 110.6° | 109.5° |
| OAH | CAM | HAM1 | 112.6° | 109.0° |
| OAH | CAM | HAM2 | 111.4° | 109.1° |
| CAM | OAH | CAI | 105.5° | 107.8° |
| HAM1 | CAM | HAM2 | 105.3° | 109.0° |
| OAH | CAI | CAD | 112.5° | 109.7° |
| OAH | CAI | HAI | 105.1° | 109.7° |
| CAD | CAI | HAI | 107.1° | 109.7° |
| CAI | CAD | CAC | 121.2° | 119.9° |
| CAI | CAD | CAE | 117.2° | 120.0° |
| CAC | CAD | CAE | 121.6° | 120.1° |
| CAD | CAC | CAB | 119.4° | 120.1° |
| CAD | CAC | HAC | 120.3° | 120.0° |
| CAD | CAE | CAF | 119.5° | 120.1° |
| CAD | CAE | HAE | 120.2° | 119.9° |
| CAB | CAC | HAC | 120.3° | 120.0° |
| CAC | CAB | CAA | 118.9° | 120.0° |
| CAC | CAB | HAB | 120.6° | 120.0° |
| CAA | CAB | HAB | 120.6° | 120.0° |
| CAB | CAA | OAG | 118.7° | 120.1° |
| CAB | CAA | CAF | 122.1° | 119.9° |
| OAG | CAA | CAF | 119.2° | 120.1° |
| CAA | OAG | HAG | 109.5° | 106.8° |
| CAA | CAF | CAE | 118.6° | 120.0° |
| CAA | CAF | HAF | 120.7° | 120.0° |
| CAE | CAF | HAF | 120.7° | 120.0° |
| CAF | CAE | HAE | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAJ | CAK | CAL | HAK1 | 121.4° | 119.7° |
| CAJ | CAK | CAL | HAK2 | 120.0° | 119.1° |
| CAJ | CAK | HAK1 | HAK2 | 121.0° | 121.2° |
| CAK | CAJ | CAO | CAI | 120.6° | 115.7° |
| CAK | CAJ | CAO | HAJ | 120.4° | 122.2° |
| CAK | CAJ | CAI | HAJ | 120.8° | 121.0° |
| CAK | CAJ | CAO | CAR | 134.1° | 155.1° |
| CAK | CAJ | CAO | CAQ | 45.3° | 24.7° |
| CAJ | CAK | CAL | CAP | 56.3° | 68.1° |
| CAJ | CAK | CAL | CAT | 179.5° | 173.1° |
| CAJ | CAK | CAL | CAM | 60.9° | 53.9° |
| CAK | CAJ | CAI | OAH | 44.1° | 67.6° |
| CAK | CAJ | CAI | CAD | 173.2° | 172.9° |
| CAK | CAJ | CAI | HAI | 70.6° | 52.1° |
| CAL | CAK | HAK1 | HAK2 | 121.0° | 120.9° |
| CAL | CAK | CAJ | CAO | 72.9° | 56.6° |
| CAL | CAK | CAJ | CAI | 43.4° | 59.1° |
| CAL | CAK | CAJ | HAJ | 162.8° | 179.6° |
| CAK | CAL | CAP | CAQ | 12.1° | 43.5° |
| CAK | CAL | CAP | CAT | 124.6° | 118.8° |
| CAK | CAL | CAP | CAM | 115.9° | 121.0° |
| CAK | CAL | CAP | HAP1 | 105.2° | 163.9° |
| CAK | CAL | CAP | HAP2 | 132.1° | 77.0° |
| CAK | CAL | CAT | CAM | 117.6° | 119.6° |
| CAK | CAL | CAT | OAU | 63.2° | 178.7° |
| CAK | CAL | CAT | HAT1 | 177.4° | 58.7° |
| CAK | CAL | CAT | HAT2 | 56.8° | 61.3° |
| CAK | CAL | CAM | OAH | 80.0° | 57.2° |
| CAK | CAL | CAM | HAM1 | 42.1° | 177.7° |
| CAK | CAL | CAM | HAM2 | 160.0° | 63.3° |
| HAK1 | CAK | CAJ | CAO | 48.5° | 176.6° |
| HAK1 | CAK | CAJ | CAI | 164.9° | 60.8° |
| HAK1 | CAK | CAJ | HAJ | 75.8° | 60.4° |
| HAK1 | CAK | CAL | CAP | 65.1° | 172.2° |
| HAK1 | CAK | CAL | CAT | 58.1° | 53.4° |
| HAK1 | CAK | CAL | CAM | 177.6° | 65.8° |
| HAK2 | CAK | CAJ | CAO | 167.1° | 62.2° |
| HAK2 | CAK | CAJ | CAI | 76.6° | 178.0° |
| HAK2 | CAK | CAJ | HAJ | 42.7° | 60.8° |
| HAK2 | CAK | CAL | CAP | 176.3° | 51.0° |
| HAK2 | CAK | CAL | CAT | 60.5° | 67.8° |
| HAK2 | CAK | CAL | CAM | 59.1° | 173.0° |
| CAO | CAJ | CAI | HAJ | 124.5° | 122.6° |
| CAJ | CAO | CAR | CAQ | 179.4° | 179.9° |
| CAJ | CAO | CAR | HAR1 | 134.6° | 174.5° |
| CAJ | CAO | CAR | HAR2 | 14.6° | 65.5° |
| CAJ | CAO | CAR | HAR3 | 105.4° | 54.5° |
| CAJ | CAO | CAQ | CAP | 0.2° | 1.0° |
| CAJ | CAO | CAQ | HAQ | 179.8° | 179.1° |
| CAO | CAJ | CAI | OAH | 70.6° | 48.8° |
| CAO | CAJ | CAI | CAD | 58.5° | 70.6° |
| CAO | CAJ | CAI | HAI | 174.7° | 168.6° |
| CAI | CAJ | CAO | CAR | 105.3° | 89.2° |
| CAI | CAJ | CAO | CAQ | 75.3° | 90.9° |
| CAJ | CAI | OAH | CAM | 58.4° | 69.0° |
| CAJ | CAI | OAH | CAD | 128.9° | 119.3° |
| CAJ | CAI | OAH | HAI | 114.9° | 120.0° |
| CAJ | CAI | CAD | HAI | 115.3° | 121.0° |
| CAJ | CAI | CAD | CAC | 87.9° | 81.8° |
| CAJ | CAI | CAD | CAE | 92.1° | 98.5° |
| HAJ | CAJ | CAO | CAR | 13.7° | 32.9° |
| HAJ | CAJ | CAO | CAQ | 165.7° | 147.0° |
| HAJ | CAJ | CAI | OAH | 164.9° | 171.4° |
| HAJ | CAJ | CAI | CAD | 66.0° | 52.0° |
| HAJ | CAJ | CAI | HAI | 50.3° | 68.8° |
| CAO | CAR | HAR1 | HAR2 | 120.0° | 120.0° |
| CAO | CAR | HAR1 | HAR3 | 120.0° | 120.0° |
| CAO | CAR | HAR2 | HAR3 | 120.0° | 120.0° |
| CAR | CAO | CAQ | CAP | 179.6° | 178.9° |
| CAR | CAO | CAQ | HAQ | 0.4° | 1.1° |
| CAQ | CAO | CAR | HAR1 | 44.8° | 5.3° |
| CAQ | CAO | CAR | HAR2 | 164.8° | 114.7° |
| CAQ | CAO | CAR | HAR3 | 75.2° | 125.3° |
| CAO | CAQ | CAP | HAQ | 180.0° | 179.9° |
| CAO | CAQ | CAP | CAL | 18.4° | 10.5° |
| CAO | CAQ | CAP | HAP1 | 135.8° | 131.0° |
| CAO | CAQ | CAP | HAP2 | 101.6° | 110.0° |
| HAR1 | CAR | HAR2 | HAR3 | 120.0° | 120.1° |
| CAQ | CAP | CAL | HAP1 | 117.4° | 120.4° |
| CAQ | CAP | CAL | HAP2 | 120.0° | 120.4° |
| CAQ | CAP | HAP1 | HAP2 | 118.4° | 119.1° |
| CAQ | CAP | CAL | CAT | 136.7° | 162.3° |
| CAQ | CAP | CAL | CAM | 103.8° | 77.6° |
| HAQ | CAQ | CAP | CAL | 161.5° | 169.6° |
| HAQ | CAQ | CAP | HAP1 | 44.2° | 49.1° |
| HAQ | CAQ | CAP | HAP2 | 78.4° | 70.0° |
| CAL | CAP | HAP1 | HAP2 | 118.4° | 119.2° |
| CAP | CAL | CAT | CAM | 118.9° | 121.6° |
| CAP | CAL | CAT | OAU | 60.3° | 59.9° |
| CAP | CAL | CAT | HAT1 | 59.1° | 60.1° |
| CAP | CAL | CAT | HAT2 | 179.7° | 179.9° |
| CAP | CAL | CAM | OAH | 38.7° | 63.4° |
| CAP | CAL | CAM | HAM1 | 160.8° | 57.1° |
| CAP | CAL | CAM | HAM2 | 81.3° | 176.1° |
| HAP1 | CAP | CAL | CAT | 19.4° | 77.3° |
| HAP1 | CAP | CAL | CAM | 138.9° | 42.9° |
| HAP2 | CAP | CAL | CAT | 103.3° | 41.8° |
| HAP2 | CAP | CAL | CAM | 16.3° | 162.0° |
| CAL | CAT | OAU | HAT1 | 119.4° | 120.0° |
| CAL | CAT | OAU | HAT2 | 120.0° | 120.0° |
| CAL | CAT | HAT1 | HAT2 | 119.6° | 120.0° |
| CAL | CAT | OAU | HAU | 28.0° | 180.0° |
| CAT | CAL | CAM | OAH | 158.5° | 176.4° |
| CAT | CAL | CAM | HAM1 | 79.4° | 63.1° |
| CAT | CAL | CAM | HAM2 | 38.5° | 55.9° |
| CAM | CAL | CAT | OAU | 179.2° | 61.6° |
| CAM | CAL | CAT | HAT1 | 59.8° | 178.4° |
| CAM | CAL | CAT | HAT2 | 60.8° | 58.4° |
| CAL | CAM | OAH | HAM1 | 122.1° | 120.5° |
| CAL | CAM | OAH | HAM2 | 120.0° | 120.5° |
| CAL | CAM | HAM1 | HAM2 | 121.5° | 119.0° |
| CAL | CAM | OAH | CAI | 76.0° | 64.1° |
| OAU | CAT | HAT1 | HAT2 | 119.6° | 120.0° |
| HAT1 | CAT | OAU | HAU | 91.4° | 60.0° |
| HAT2 | CAT | OAU | HAU | 148.0° | 60.0° |
| OAH | CAM | HAM1 | HAM2 | 121.5° | 119.0° |
| CAM | OAH | CAI | CAD | 172.6° | 171.6° |
| CAM | OAH | CAI | HAI | 56.5° | 51.0° |
| HAM1 | CAM | OAH | CAI | 46.1° | 175.4° |
| HAM2 | CAM | OAH | CAI | 164.1° | 56.5° |
| OAH | CAI | CAD | HAI | 114.9° | 120.7° |
| OAH | CAI | CAD | CAC | 41.9° | 159.9° |
| OAH | CAI | CAD | CAE | 138.1° | 19.8° |
| CAI | CAD | CAC | CAE | 180.0° | 179.7° |
| CAI | CAD | CAC | CAB | 179.9° | 179.7° |
| CAI | CAD | CAC | HAC | 0.1° | 0.3° |
| CAI | CAD | CAE | CAF | 179.4° | 180.0° |
| CAI | CAD | CAE | HAE | 0.6° | 0.0° |
| HAI | CAI | CAD | CAC | 156.8° | 39.2° |
| HAI | CAI | CAD | CAE | 23.2° | 140.5° |
| CAD | CAC | CAB | HAC | 180.0° | 179.5° |
| CAD | CAC | CAB | CAA | 0.9° | 0.6° |
| CAD | CAC | CAB | HAB | 179.1° | 179.7° |
| CAC | CAD | CAE | CAF | 0.6° | 0.3° |
| CAC | CAD | CAE | HAE | 179.4° | 179.7° |
| CAE | CAD | CAC | CAB | 0.1° | 0.6° |
| CAE | CAD | CAC | HAC | 180.0° | 180.0° |
| CAD | CAE | CAF | CAA | 0.4° | 0.0° |
| CAD | CAE | CAF | HAE | 180.0° | 180.0° |
| CAD | CAE | CAF | HAF | 179.6° | 180.0° |
| CAC | CAB | CAA | HAB | 180.0° | 179.7° |
| CAC | CAB | CAA | OAG | 179.9° | 179.7° |
| CAC | CAB | CAA | CAF | 1.1° | 0.3° |
| HAC | CAC | CAB | CAA | 179.2° | 180.0° |
| HAC | CAC | CAB | HAB | 0.8° | 0.2° |
| CAB | CAA | OAG | CAF | 178.9° | 180.0° |
| CAB | CAA | OAG | HAG | 175.0° | 90.0° |
| CAB | CAA | CAF | CAE | 0.4° | 0.0° |
| CAB | CAA | CAF | HAF | 179.6° | 180.0° |
| HAB | CAB | CAA | OAG | 0.1° | 0.0° |
| HAB | CAB | CAA | CAF | 178.9° | 180.0° |
| OAG | CAA | CAF | CAE | 179.3° | 180.0° |
| OAG | CAA | CAF | HAF | 0.7° | 0.0° |
| CAF | CAA | OAG | HAG | 3.9° | 90.0° |
| CAA | CAF | CAE | HAF | 180.0° | 180.0° |
| CAA | CAF | CAE | HAE | 179.6° | 180.0° |
| HAF | CAF | CAE | HAE | 0.4° | 0.1° |
