3DQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAN | sing | 1.43Å | 1.45Å | |
| OAN | CAR | sing | 1.36Å | 1.37Å | |
| CAR | CAK | sing | 1.39Å | 1.38Å | Aromatic |
| CAR | CAJ | doub | 1.39Å | 1.39Å | Aromatic |
| CAK | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAQ | sing | 1.38Å | 1.37Å | Aromatic |
| CAJ | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAL | sing | 1.51Å | 1.51Å | |
| CAL | CAU | sing | 1.53Å | 1.54Å | |
| CAU | CAP | sing | 1.51Å | 1.54Å | |
| CAU | CAV | sing | 1.53Å | 1.58Å | |
| CAP | OAC | doub | 1.21Å | 1.25Å | |
| CAP | CAT | sing | 1.51Å | 1.53Å | |
| CAT | OAF | sing | 1.43Å | 1.45Å | |
| CAT | CAS | sing | 1.53Å | 1.54Å | |
| CAS | OAE | sing | 1.43Å | 1.43Å | |
| CAS | CAM | sing | 1.53Å | 1.53Å | |
| CAM | CAV | sing | 1.53Å | 1.54Å | |
| CAV | CAO | sing | 1.51Å | 1.54Å | |
| CAV | OAG | sing | 1.43Å | 1.47Å | |
| CAO | OAD | sing | 1.34Å | 1.26Å | |
| CAO | OAB | doub | 1.21Å | 1.27Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å | |
| CAU | HAU | sing | 1.09Å | 1.10Å | |
| CAT | HAT | sing | 1.09Å | 1.10Å | |
| OAF | HAF | sing | 0.97Å | 0.95Å | |
| CAS | HAS | sing | 1.09Å | 1.10Å | |
| OAE | HAE | sing | 0.97Å | 0.95Å | |
| CAM | HAM1 | sing | 1.09Å | 1.10Å | |
| CAM | HAM2 | sing | 1.09Å | 1.10Å | |
| OAG | HAG | sing | 0.97Å | 0.95Å | |
| OAD | HAD | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAN | CAR | 119.0° | 117.0° |
| OAN | CAA | HAA1 | 109.5° | 109.5° |
| OAN | CAA | HAA2 | 109.4° | 109.5° |
| OAN | CAA | HAA3 | 109.5° | 109.5° |
| OAN | CAR | CAK | 123.4° | 120.0° |
| OAN | CAR | CAJ | 118.3° | 120.1° |
| CAK | CAR | CAJ | 118.3° | 119.9° |
| CAR | CAK | CAI | 121.0° | 119.9° |
| CAR | CAK | HAK | 119.5° | 120.1° |
| CAR | CAJ | CAH | 121.0° | 120.0° |
| CAR | CAJ | HAJ | 119.5° | 120.0° |
| CAK | CAI | CAQ | 120.2° | 120.0° |
| CAI | CAK | HAK | 119.5° | 120.0° |
| CAK | CAI | HAI | 119.9° | 120.0° |
| CAI | CAQ | CAH | 119.7° | 120.1° |
| CAI | CAQ | CAL | 120.9° | 119.9° |
| CAQ | CAI | HAI | 119.9° | 120.0° |
| CAJ | CAH | CAQ | 119.8° | 120.0° |
| CAH | CAJ | HAJ | 119.5° | 120.0° |
| CAJ | CAH | HAH | 120.1° | 120.0° |
| CAH | CAQ | CAL | 119.4° | 119.9° |
| CAQ | CAH | HAH | 120.1° | 120.0° |
| CAQ | CAL | CAU | 111.0° | 109.4° |
| CAQ | CAL | HAL1 | 109.1° | 109.4° |
| CAQ | CAL | HAL2 | 109.1° | 109.5° |
| CAL | CAU | CAP | 108.8° | 109.6° |
| CAL | CAU | CAV | 112.9° | 109.6° |
| CAU | CAL | HAL1 | 109.1° | 109.5° |
| CAU | CAL | HAL2 | 109.0° | 109.5° |
| CAL | CAU | HAU | 108.3° | 109.7° |
| CAP | CAU | CAV | 110.2° | 108.6° |
| CAU | CAP | OAC | 121.6° | 120.9° |
| CAU | CAP | CAT | 117.3° | 118.3° |
| CAP | CAU | HAU | 108.4° | 109.6° |
| CAU | CAV | CAM | 109.6° | 109.4° |
| CAU | CAV | CAO | 109.8° | 109.5° |
| CAU | CAV | OAG | 108.4° | 109.5° |
| CAV | CAU | HAU | 108.0° | 109.8° |
| OAC | CAP | CAT | 121.1° | 120.8° |
| CAP | CAT | OAF | 111.4° | 109.6° |
| CAP | CAT | CAS | 109.1° | 108.6° |
| CAP | CAT | HAT | 108.3° | 109.6° |
| OAF | CAT | CAS | 110.3° | 109.6° |
| OAF | CAT | HAT | 109.4° | 109.6° |
| CAT | OAF | HAF | 109.5° | 114.0° |
| CAT | CAS | OAE | 108.4° | 109.5° |
| CAT | CAS | CAM | 111.4° | 109.4° |
| CAS | CAT | HAT | 108.2° | 109.8° |
| CAT | CAS | HAS | 108.9° | 109.5° |
| OAE | CAS | CAM | 108.9° | 109.5° |
| OAE | CAS | HAS | 110.3° | 109.5° |
| CAS | OAE | HAE | 109.5° | 114.0° |
| CAS | CAM | CAV | 110.2° | 109.9° |
| CAM | CAS | HAS | 108.9° | 109.5° |
| CAS | CAM | HAM1 | 109.3° | 109.4° |
| CAS | CAM | HAM2 | 109.3° | 109.4° |
| CAM | CAV | CAO | 112.0° | 109.5° |
| CAM | CAV | OAG | 107.7° | 109.4° |
| CAV | CAM | HAM1 | 109.3° | 109.4° |
| CAV | CAM | HAM2 | 109.3° | 109.4° |
| CAO | CAV | OAG | 109.3° | 109.5° |
| CAV | CAO | OAD | 117.1° | 120.0° |
| CAV | CAO | OAB | 118.2° | 120.0° |
| CAV | OAG | HAG | 109.5° | 114.0° |
| OAD | CAO | OAB | 124.8° | 120.0° |
| CAO | OAD | HAD | 109.5° | 117.0° |
| HAA1 | CAA | HAA2 | 109.4° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
| HAL1 | CAL | HAL2 | 109.5° | 109.5° |
| HAM1 | CAM | HAM2 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAN | CAR | CAK | 6.4° | 180.0° |
| CAA | OAN | CAR | CAJ | 173.2° | 0.3° |
| OAN | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| OAN | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| OAN | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| OAN | CAR | CAK | CAJ | 179.6° | 179.7° |
| OAN | CAR | CAK | CAI | 179.5° | 180.0° |
| OAN | CAR | CAJ | CAH | 179.9° | 180.0° |
| CAR | OAN | CAA | HAA1 | 180.0° | 60.0° |
| CAR | OAN | CAA | HAA2 | 60.0° | 180.0° |
| CAR | OAN | CAA | HAA3 | 60.0° | 60.0° |
| OAN | CAR | CAK | HAK | 0.4° | 0.0° |
| OAN | CAR | CAJ | HAJ | 0.1° | 0.0° |
| CAR | CAK | CAI | HAK | 180.0° | 179.9° |
| CAR | CAK | CAI | CAQ | 1.8° | 0.1° |
| CAK | CAR | CAJ | CAH | 0.2° | 0.3° |
| CAK | CAR | CAJ | HAJ | 179.8° | 179.7° |
| CAR | CAK | CAI | HAI | 178.2° | 180.0° |
| CAJ | CAR | CAK | CAI | 0.8° | 0.3° |
| CAR | CAJ | CAH | HAJ | 180.0° | 180.0° |
| CAR | CAJ | CAH | CAQ | 0.6° | 0.0° |
| CAJ | CAR | CAK | HAK | 179.2° | 179.8° |
| CAR | CAJ | CAH | HAH | 179.4° | 180.0° |
| CAK | CAI | CAQ | HAI | 180.0° | 179.9° |
| CAK | CAI | CAQ | CAH | 2.1° | 0.2° |
| CAK | CAI | CAQ | CAL | 179.4° | 180.0° |
| CAI | CAQ | CAH | CAJ | 1.5° | 0.2° |
| CAI | CAQ | CAH | CAL | 178.5° | 179.8° |
| CAI | CAQ | CAL | CAU | 109.4° | 90.0° |
| CAQ | CAI | CAK | HAK | 178.2° | 180.0° |
| CAI | CAQ | CAH | HAH | 178.5° | 179.7° |
| CAI | CAQ | CAL | HAL1 | 130.3° | 150.0° |
| CAI | CAQ | CAL | HAL2 | 10.8° | 30.0° |
| CAJ | CAH | CAQ | HAH | 180.0° | 180.0° |
| CAJ | CAH | CAQ | CAL | 180.0° | 180.0° |
| CAH | CAQ | CAL | CAU | 69.1° | 89.8° |
| CAQ | CAH | CAJ | HAJ | 179.4° | 180.0° |
| CAH | CAQ | CAI | HAI | 177.9° | 179.7° |
| CAH | CAQ | CAL | HAL1 | 51.2° | 30.2° |
| CAH | CAQ | CAL | HAL2 | 170.7° | 150.2° |
| CAQ | CAL | CAU | HAL1 | 120.2° | 119.9° |
| CAQ | CAL | CAU | HAL2 | 120.2° | 120.0° |
| CAQ | CAL | CAU | CAP | 63.5° | 65.8° |
| CAQ | CAL | CAU | CAV | 173.7° | 175.2° |
| CAL | CAQ | CAI | HAI | 0.6° | 0.1° |
| CAL | CAQ | CAH | HAH | 0.0° | 0.1° |
| CAQ | CAL | HAL1 | HAL2 | 119.3° | 120.0° |
| CAQ | CAL | CAU | HAU | 54.2° | 54.7° |
| CAL | CAU | CAP | CAV | 124.4° | 119.7° |
| CAL | CAU | CAP | HAU | 117.7° | 120.4° |
| CAL | CAU | CAV | HAU | 119.8° | 120.5° |
| CAL | CAU | CAP | OAC | 103.6° | 111.6° |
| CAL | CAU | CAP | CAT | 75.6° | 68.3° |
| CAL | CAU | CAV | CAM | 70.1° | 65.1° |
| CAL | CAU | CAV | CAO | 53.3° | 54.9° |
| CAL | CAU | CAV | OAG | 172.6° | 175.0° |
| CAU | CAL | HAL1 | HAL2 | 119.2° | 120.1° |
| CAP | CAU | CAV | HAU | 118.3° | 119.8° |
| CAU | CAP | OAC | CAT | 179.2° | 180.0° |
| CAU | CAP | CAT | OAF | 171.7° | 171.0° |
| CAU | CAP | CAT | CAS | 49.7° | 51.3° |
| CAP | CAU | CAV | CAM | 51.9° | 54.6° |
| CAP | CAU | CAV | CAO | 175.3° | 174.6° |
| CAP | CAU | CAV | OAG | 65.4° | 65.3° |
| CAP | CAU | CAL | HAL1 | 176.3° | 174.3° |
| CAP | CAU | CAL | HAL2 | 56.7° | 54.2° |
| CAU | CAP | CAT | HAT | 67.9° | 68.6° |
| CAV | CAU | CAP | OAC | 132.0° | 128.7° |
| CAV | CAU | CAP | CAT | 48.7° | 51.3° |
| CAU | CAV | CAM | CAS | 60.3° | 63.6° |
| CAU | CAV | CAM | CAO | 122.1° | 120.0° |
| CAU | CAV | CAM | OAG | 117.7° | 119.9° |
| CAU | CAV | CAO | OAG | 118.8° | 120.0° |
| CAU | CAV | CAO | OAD | 81.0° | 84.2° |
| CAU | CAV | CAO | OAB | 98.5° | 95.9° |
| CAV | CAU | CAL | HAL1 | 53.5° | 55.2° |
| CAV | CAU | CAL | HAL2 | 66.0° | 64.8° |
| CAU | CAV | CAM | HAM1 | 59.9° | 56.6° |
| CAU | CAV | CAM | HAM2 | 179.6° | 176.3° |
| CAU | CAV | OAG | HAG | 180.0° | 180.0° |
| OAC | CAP | CAT | OAF | 9.1° | 9.0° |
| OAC | CAP | CAT | CAS | 131.1° | 128.7° |
| OAC | CAP | CAU | HAU | 14.1° | 8.8° |
| OAC | CAP | CAT | HAT | 111.3° | 111.4° |
| CAP | CAT | OAF | CAS | 121.3° | 119.1° |
| CAP | CAT | OAF | HAT | 119.7° | 120.4° |
| CAP | CAT | CAS | HAT | 117.6° | 119.8° |
| CAP | CAT | CAS | OAE | 174.9° | 174.6° |
| CAP | CAT | CAS | CAM | 55.1° | 54.6° |
| CAT | CAP | CAU | HAU | 166.7° | 171.2° |
| CAP | CAT | OAF | HAF | 4.0° | 60.0° |
| CAP | CAT | CAS | HAS | 65.1° | 65.4° |
| OAF | CAT | CAS | HAT | 119.7° | 120.4° |
| OAF | CAT | CAS | OAE | 62.4° | 65.7° |
| OAF | CAT | CAS | CAM | 177.8° | 174.3° |
| OAF | CAT | CAS | HAS | 57.6° | 54.4° |
| CAT | CAS | OAE | CAM | 121.4° | 119.9° |
| CAT | CAS | OAE | HAS | 119.1° | 120.0° |
| CAT | CAS | CAM | HAS | 120.1° | 120.0° |
| CAT | CAS | CAM | CAV | 63.1° | 63.6° |
| CAS | CAT | OAF | HAF | 125.3° | 179.0° |
| CAT | CAS | OAE | HAE | 180.0° | 60.0° |
| CAT | CAS | CAM | HAM1 | 57.1° | 56.6° |
| CAT | CAS | CAM | HAM2 | 176.8° | 176.3° |
| OAE | CAS | CAM | HAS | 120.3° | 120.1° |
| OAE | CAS | CAM | CAV | 177.4° | 176.5° |
| OAE | CAS | CAT | HAT | 57.3° | 54.8° |
| OAE | CAS | CAM | HAM1 | 62.5° | 63.4° |
| OAE | CAS | CAM | HAM2 | 57.3° | 56.3° |
| CAS | CAM | CAV | HAM1 | 120.1° | 120.1° |
| CAS | CAM | CAV | HAM2 | 120.1° | 120.2° |
| CAS | CAM | CAV | CAO | 177.7° | 176.4° |
| CAS | CAM | CAV | OAG | 57.5° | 56.3° |
| CAM | CAS | CAT | HAT | 62.5° | 65.2° |
| CAM | CAS | OAE | HAE | 58.6° | 180.0° |
| CAS | CAM | HAM1 | HAM2 | 119.6° | 119.8° |
| CAM | CAV | CAO | OAG | 119.2° | 120.0° |
| CAM | CAV | CAO | OAD | 157.0° | 155.9° |
| CAM | CAV | CAO | OAB | 23.4° | 24.1° |
| CAM | CAV | CAU | HAU | 170.1° | 174.4° |
| CAV | CAM | CAS | HAS | 57.0° | 56.4° |
| CAV | CAM | HAM1 | HAM2 | 119.7° | 119.8° |
| CAM | CAV | OAG | HAG | 61.6° | 60.1° |
| CAV | CAO | OAD | OAB | 179.5° | 179.9° |
| CAO | CAV | CAU | HAU | 66.5° | 65.6° |
| CAO | CAV | CAM | HAM1 | 62.2° | 63.4° |
| CAO | CAV | CAM | HAM2 | 57.6° | 56.3° |
| CAO | CAV | OAG | HAG | 60.3° | 60.0° |
| CAV | CAO | OAD | HAD | 179.5° | 180.0° |
| OAG | CAV | CAO | OAD | 37.8° | 35.8° |
| OAG | CAV | CAO | OAB | 142.7° | 144.1° |
| OAG | CAV | CAU | HAU | 52.9° | 54.5° |
| OAG | CAV | CAM | HAM1 | 177.6° | 176.5° |
| OAG | CAV | CAM | HAM2 | 62.6° | 63.8° |
| OAB | CAO | OAD | HAD | 0.0° | 0.1° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| HAK | CAK | CAI | HAI | 1.8° | 0.1° |
| HAJ | CAJ | CAH | HAH | 0.6° | 0.0° |
| HAL1 | CAL | CAU | HAU | 66.0° | 65.3° |
| HAL2 | CAL | CAU | HAU | 174.4° | 174.7° |
| HAT | CAT | OAF | HAF | 115.7° | 60.4° |
| HAT | CAT | CAS | HAS | 177.3° | 174.8° |
| HAS | CAS | OAE | HAE | 60.9° | 60.0° |
| HAS | CAS | CAM | HAM1 | 177.2° | 176.5° |
| HAS | CAS | CAM | HAM2 | 63.1° | 63.7° |
