DJ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAB | CAU | doub | 1.21Å | 1.19Å | |
| CAU | OAC | sing | 1.34Å | 1.20Å | |
| CAU | CAR | sing | 1.51Å | 1.61Å | |
| CAR | CAQ | sing | 1.53Å | 1.59Å | |
| CAQ | CAS | sing | 1.53Å | 1.60Å | |
| CAS | CAW | sing | 1.53Å | 1.58Å | |
| CAF | CAH | doub | 1.33Å | 1.51Å | |
| CAF | CAD | sing | 1.46Å | 1.51Å | |
| CAE | CAD | doub | 1.35Å | 1.53Å | |
| CAE | CAG | sing | 1.46Å | 1.52Å | |
| CAK | CAG | doub | 1.33Å | 1.52Å | |
| CAK | CAV | sing | 1.51Å | 1.57Å | |
| CAW | CAV | sing | 1.53Å | 1.51Å | |
| CAW | OAT | sing | 1.43Å | 1.50Å | |
| CAH | CAM | sing | 1.51Å | 1.51Å | |
| CAV | OAT | sing | 1.43Å | 1.46Å | |
| CAM | CAI | sing | 1.51Å | 1.53Å | |
| CAI | CAJ | doub | 1.31Å | 1.49Å | |
| CAN | CAJ | sing | 1.51Å | 1.49Å | |
| CAN | CAP | sing | 1.53Å | 1.47Å | |
| CAO | CAP | sing | 1.53Å | 1.50Å | |
| CAO | CAL | sing | 1.53Å | 1.53Å | |
| CAL | CAA | sing | 1.53Å | 1.52Å | |
| OAC | H1 | sing | 0.97Å | 0.95Å | |
| CAR | HAY | sing | 1.09Å | 1.10Å | |
| CAR | HAX | sing | 1.09Å | 1.10Å | |
| CAQ | HAV | sing | 1.09Å | 1.10Å | |
| CAQ | HAW | sing | 1.09Å | 1.10Å | |
| CAS | HAZ | sing | 1.09Å | 1.10Å | |
| CAS | HA0 | sing | 1.09Å | 1.10Å | |
| CAW | HA2 | sing | 1.09Å | 1.10Å | |
| CAV | HA1 | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAM | HAN | sing | 1.09Å | 1.10Å | |
| CAM | HAO | sing | 1.09Å | 1.10Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAN | HAP | sing | 1.09Å | 1.10Å | |
| CAN | HAQ | sing | 1.09Å | 1.10Å | |
| CAP | HAT | sing | 1.09Å | 1.10Å | |
| CAP | HAU | sing | 1.09Å | 1.10Å | |
| CAO | HAS | sing | 1.09Å | 1.10Å | |
| CAO | HAR | sing | 1.09Å | 1.10Å | |
| CAL | HAM | sing | 1.09Å | 1.10Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAA | HAC | sing | 1.09Å | 1.10Å | |
| CAA | HAB | sing | 1.09Å | 1.10Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAB | CAU | OAC | 120.7° | 120.0° |
| OAB | CAU | CAR | 122.6° | 120.0° |
| OAC | CAU | CAR | 116.5° | 120.0° |
| CAU | OAC | H1 | 109.5° | 117.0° |
| CAU | CAR | CAQ | 112.9° | 109.5° |
| CAU | CAR | HAY | 108.6° | 109.4° |
| CAU | CAR | HAX | 108.6° | 109.5° |
| CAR | CAQ | CAS | 114.5° | 109.5° |
| CAQ | CAR | HAY | 108.6° | 109.5° |
| CAQ | CAR | HAX | 108.6° | 109.5° |
| CAR | CAQ | HAV | 108.2° | 109.5° |
| CAR | CAQ | HAW | 108.2° | 109.4° |
| CAQ | CAS | CAW | 111.2° | 109.5° |
| CAS | CAQ | HAV | 108.2° | 109.5° |
| CAS | CAQ | HAW | 108.2° | 109.5° |
| CAQ | CAS | HAZ | 109.0° | 109.5° |
| CAQ | CAS | HA0 | 109.0° | 109.5° |
| CAS | CAW | CAV | 125.5° | 117.8° |
| CAS | CAW | OAT | 125.8° | 117.8° |
| CAW | CAS | HAZ | 109.1° | 109.5° |
| CAW | CAS | HA0 | 109.0° | 109.4° |
| CAS | CAW | HA2 | 111.8° | 115.7° |
| CAH | CAF | CAD | 124.2° | 120.0° |
| CAF | CAH | CAM | 124.1° | 120.0° |
| CAH | CAF | HAF | 117.9° | 120.0° |
| CAF | CAH | HAH | 118.0° | 119.9° |
| CAF | CAD | CAE | 117.9° | 120.0° |
| CAF | CAD | HAD | 121.1° | 120.0° |
| CAD | CAF | HAF | 117.9° | 120.0° |
| CAD | CAE | CAG | 119.5° | 120.0° |
| CAD | CAE | HAE | 120.3° | 119.9° |
| CAE | CAD | HAD | 121.0° | 120.0° |
| CAE | CAG | CAK | 121.6° | 120.0° |
| CAE | CAG | HAG | 119.2° | 120.0° |
| CAG | CAE | HAE | 120.2° | 120.1° |
| CAG | CAK | CAV | 118.2° | 120.0° |
| CAG | CAK | HAK | 120.9° | 120.0° |
| CAK | CAG | HAG | 119.2° | 120.0° |
| CAK | CAV | CAW | 103.7° | 117.8° |
| CAK | CAV | OAT | 123.7° | 117.7° |
| CAK | CAV | HA1 | 116.3° | 115.7° |
| CAV | CAK | HAK | 120.9° | 120.0° |
| CAV | CAW | OAT | 58.0° | 57.6° |
| CAW | CAV | OAT | 60.8° | 57.6° |
| CAV | CAW | HA2 | 112.8° | 117.8° |
| CAW | CAV | HA1 | 117.4° | 117.8° |
| CAW | OAT | CAV | 61.2° | 64.8° |
| OAT | CAW | HA2 | 112.9° | 117.8° |
| CAH | CAM | CAI | 108.7° | 109.5° |
| CAM | CAH | HAH | 118.0° | 120.0° |
| CAH | CAM | HAN | 109.6° | 109.5° |
| CAH | CAM | HAO | 109.7° | 109.5° |
| OAT | CAV | HA1 | 118.4° | 117.8° |
| CAM | CAI | CAJ | 114.8° | 120.0° |
| CAI | CAM | HAN | 109.6° | 109.5° |
| CAI | CAM | HAO | 109.6° | 109.5° |
| CAM | CAI | HAI | 122.6° | 120.0° |
| CAI | CAJ | CAN | 114.4° | 120.0° |
| CAJ | CAI | HAI | 122.6° | 120.0° |
| CAI | CAJ | HAJ | 122.8° | 120.0° |
| CAJ | CAN | CAP | 112.0° | 109.5° |
| CAN | CAJ | HAJ | 122.8° | 120.0° |
| CAJ | CAN | HAP | 108.8° | 109.5° |
| CAJ | CAN | HAQ | 108.8° | 109.5° |
| CAN | CAP | CAO | 105.1° | 109.4° |
| CAP | CAN | HAP | 108.8° | 109.4° |
| CAP | CAN | HAQ | 108.8° | 109.4° |
| CAN | CAP | HAT | 110.6° | 109.5° |
| CAN | CAP | HAU | 110.6° | 109.5° |
| CAP | CAO | CAL | 111.4° | 109.4° |
| CAO | CAP | HAT | 110.6° | 109.5° |
| CAO | CAP | HAU | 110.6° | 109.5° |
| CAP | CAO | HAS | 109.0° | 109.4° |
| CAP | CAO | HAR | 109.0° | 109.5° |
| CAO | CAL | CAA | 110.0° | 109.5° |
| CAL | CAO | HAS | 109.0° | 109.4° |
| CAL | CAO | HAR | 109.0° | 109.5° |
| CAO | CAL | HAM | 109.3° | 109.5° |
| CAO | CAL | HAL | 109.4° | 109.5° |
| CAA | CAL | HAM | 109.4° | 109.5° |
| CAA | CAL | HAL | 109.3° | 109.5° |
| CAL | CAA | HAC | 109.5° | 109.5° |
| CAL | CAA | HAB | 109.5° | 109.5° |
| CAL | CAA | HAA | 109.5° | 109.5° |
| HAY | CAR | HAX | 109.5° | 109.5° |
| HAV | CAQ | HAW | 109.5° | 109.4° |
| HAZ | CAS | HA0 | 109.4° | 109.4° |
| HAN | CAM | HAO | 109.5° | 109.5° |
| HAP | CAN | HAQ | 109.5° | 109.5° |
| HAT | CAP | HAU | 109.4° | 109.5° |
| HAS | CAO | HAR | 109.5° | 109.5° |
| HAM | CAL | HAL | 109.4° | 109.5° |
| HAC | CAA | HAB | 109.5° | 109.5° |
| HAC | CAA | HAA | 109.5° | 109.4° |
| HAB | CAA | HAA | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAB | CAU | OAC | CAR | 174.8° | 179.6° |
| OAB | CAU | CAR | CAQ | 103.5° | 0.1° |
| OAB | CAU | OAC | H1 | 0.0° | 0.0° |
| OAB | CAU | CAR | HAY | 136.0° | 120.0° |
| OAB | CAU | CAR | HAX | 17.0° | 120.0° |
| OAC | CAU | CAR | CAQ | 71.2° | 179.7° |
| OAC | CAU | CAR | HAY | 49.3° | 60.3° |
| OAC | CAU | CAR | HAX | 168.3° | 59.6° |
| CAU | CAR | CAQ | HAY | 120.5° | 119.9° |
| CAU | CAR | CAQ | HAX | 120.5° | 120.0° |
| CAU | CAR | CAQ | CAS | 132.8° | 180.0° |
| CAR | CAU | OAC | H1 | 174.9° | 179.6° |
| CAU | CAR | HAY | HAX | 118.4° | 120.0° |
| CAU | CAR | CAQ | HAV | 106.4° | 60.0° |
| CAU | CAR | CAQ | HAW | 12.1° | 59.9° |
| CAR | CAQ | CAS | HAV | 120.7° | 120.0° |
| CAR | CAQ | CAS | HAW | 120.7° | 120.0° |
| CAR | CAQ | CAS | CAW | 96.5° | 180.0° |
| CAQ | CAR | HAY | HAX | 118.4° | 120.1° |
| CAR | CAQ | HAV | HAW | 117.7° | 119.9° |
| CAR | CAQ | CAS | HAZ | 143.2° | 60.0° |
| CAR | CAQ | CAS | HA0 | 23.8° | 60.0° |
| CAQ | CAS | CAW | HAZ | 120.3° | 120.1° |
| CAQ | CAS | CAW | HA0 | 120.3° | 120.0° |
| CAQ | CAS | CAW | CAV | 109.3° | 175.0° |
| CAQ | CAS | CAW | OAT | 177.4° | 119.0° |
| CAS | CAQ | CAR | HAY | 12.3° | 60.0° |
| CAS | CAQ | CAR | HAX | 106.7° | 60.0° |
| CAS | CAQ | HAV | HAW | 117.7° | 120.0° |
| CAQ | CAS | HAZ | HA0 | 119.2° | 120.0° |
| CAQ | CAS | CAW | HA2 | 33.8° | 28.1° |
| CAS | CAW | CAV | CAK | 125.1° | 146.3° |
| CAS | CAW | CAV | OAT | 113.7° | 106.9° |
| CAS | CAW | CAV | HA2 | 142.8° | 146.2° |
| CAS | CAW | OAT | HA2 | 143.3° | 146.3° |
| CAW | CAS | CAQ | HAV | 24.2° | 60.0° |
| CAW | CAS | CAQ | HAW | 142.7° | 60.0° |
| CAW | CAS | HAZ | HA0 | 119.2° | 119.9° |
| CAS | CAW | CAV | HA1 | 4.7° | 0.0° |
| CAH | CAF | CAD | HAF | 180.0° | 180.0° |
| CAH | CAF | CAD | CAE | 177.9° | 175.5° |
| CAF | CAH | CAM | HAH | 180.0° | 180.0° |
| CAF | CAH | CAM | CAI | 62.7° | 125.3° |
| CAH | CAF | CAD | HAD | 2.1° | 4.4° |
| CAF | CAH | CAM | HAN | 57.2° | 114.7° |
| CAF | CAH | CAM | HAO | 177.4° | 5.3° |
| CAF | CAD | CAE | HAD | 180.0° | 180.0° |
| CAF | CAD | CAE | CAG | 179.5° | 180.0° |
| CAD | CAF | CAH | CAM | 5.1° | 6.7° |
| CAF | CAD | CAE | HAE | 0.5° | 0.0° |
| CAD | CAF | CAH | HAH | 174.9° | 173.3° |
| CAD | CAE | CAG | HAE | 180.0° | 180.0° |
| CAD | CAE | CAG | CAK | 178.6° | 180.0° |
| CAD | CAE | CAG | HAG | 1.4° | 0.0° |
| CAE | CAD | CAF | HAF | 2.1° | 4.4° |
| CAE | CAG | CAK | HAG | 180.0° | 179.9° |
| CAE | CAG | CAK | CAV | 173.9° | 180.0° |
| CAE | CAG | CAK | HAK | 6.1° | 0.1° |
| CAG | CAE | CAD | HAD | 0.5° | 0.0° |
| CAG | CAK | CAV | HAK | 180.0° | 180.0° |
| CAG | CAK | CAV | CAW | 62.0° | 120.0° |
| CAG | CAK | CAV | OAT | 1.9° | 174.0° |
| CAG | CAK | CAV | HA1 | 167.5° | 27.0° |
| CAK | CAG | CAE | HAE | 1.4° | 0.0° |
| CAK | CAV | CAW | OAT | 121.2° | 106.8° |
| CAK | CAV | CAW | HA1 | 129.9° | 146.3° |
| CAK | CAV | OAT | HA1 | 165.3° | 146.3° |
| CAK | CAV | CAW | HA2 | 17.6° | 0.1° |
| CAV | CAK | CAG | HAG | 6.1° | 0.0° |
| CAV | CAW | OAT | HA2 | 103.5° | 106.8° |
| CAW | CAV | OAT | HA1 | 107.3° | 106.8° |
| CAV | CAW | CAS | HAZ | 10.9° | 55.0° |
| CAV | CAW | CAS | HA0 | 130.4° | 65.0° |
| CAW | CAV | CAK | HAK | 118.0° | 60.0° |
| OAT | CAW | CAS | HAZ | 62.3° | 121.0° |
| OAT | CAW | CAS | HA0 | 57.1° | 1.1° |
| CAH | CAM | CAI | HAN | 119.9° | 120.0° |
| CAH | CAM | CAI | HAO | 119.9° | 120.0° |
| CAH | CAM | CAI | CAJ | 162.4° | 127.6° |
| CAM | CAH | CAF | HAF | 174.9° | 173.4° |
| CAH | CAM | HAN | HAO | 120.4° | 120.0° |
| CAH | CAM | CAI | HAI | 17.6° | 52.4° |
| OAT | CAV | CAK | HAK | 178.1° | 6.0° |
| CAM | CAI | CAJ | HAI | 180.0° | 180.0° |
| CAM | CAI | CAJ | CAN | 3.2° | 6.9° |
| CAI | CAM | CAH | HAH | 117.4° | 54.7° |
| CAI | CAM | HAN | HAO | 120.3° | 120.0° |
| CAM | CAI | CAJ | HAJ | 176.8° | 173.1° |
| CAI | CAJ | CAN | HAJ | 180.0° | 180.0° |
| CAI | CAJ | CAN | CAP | 168.3° | 126.6° |
| CAJ | CAI | CAM | HAN | 77.7° | 7.6° |
| CAJ | CAI | CAM | HAO | 42.5° | 112.4° |
| CAI | CAJ | CAN | HAP | 47.9° | 113.5° |
| CAI | CAJ | CAN | HAQ | 71.4° | 6.6° |
| CAJ | CAN | CAP | HAP | 120.4° | 120.0° |
| CAJ | CAN | CAP | HAQ | 120.4° | 120.0° |
| CAJ | CAN | CAP | CAO | 171.1° | 180.0° |
| CAN | CAJ | CAI | HAI | 176.8° | 173.1° |
| CAJ | CAN | HAP | HAQ | 118.8° | 120.1° |
| CAJ | CAN | CAP | HAT | 69.6° | 60.0° |
| CAJ | CAN | CAP | HAU | 51.8° | 60.0° |
| CAN | CAP | CAO | HAT | 119.3° | 120.0° |
| CAN | CAP | CAO | HAU | 119.3° | 120.0° |
| CAN | CAP | CAO | CAL | 131.1° | 180.0° |
| CAP | CAN | CAJ | HAJ | 11.7° | 53.5° |
| CAP | CAN | HAP | HAQ | 118.8° | 119.9° |
| CAN | CAP | HAT | HAU | 122.0° | 120.0° |
| CAN | CAP | CAO | HAS | 10.8° | 60.1° |
| CAN | CAP | CAO | HAR | 108.6° | 60.0° |
| CAP | CAO | CAL | HAS | 120.3° | 119.9° |
| CAP | CAO | CAL | HAR | 120.3° | 120.0° |
| CAP | CAO | CAL | CAA | 58.0° | 180.0° |
| CAO | CAP | CAN | HAP | 50.7° | 60.0° |
| CAO | CAP | CAN | HAQ | 68.5° | 60.0° |
| CAO | CAP | HAT | HAU | 122.0° | 120.1° |
| CAP | CAO | HAS | HAR | 119.1° | 120.1° |
| CAP | CAO | CAL | HAM | 62.2° | 60.0° |
| CAP | CAO | CAL | HAL | 178.0° | 60.0° |
| CAO | CAL | CAA | HAM | 120.1° | 120.0° |
| CAO | CAL | CAA | HAL | 120.1° | 120.0° |
| CAL | CAO | CAP | HAT | 109.6° | 60.0° |
| CAL | CAO | CAP | HAU | 11.7° | 60.0° |
| CAL | CAO | HAS | HAR | 119.1° | 120.0° |
| CAO | CAL | HAM | HAL | 119.8° | 120.0° |
| CAO | CAL | CAA | HAC | 180.0° | 59.9° |
| CAO | CAL | CAA | HAB | 60.0° | 180.0° |
| CAO | CAL | CAA | HAA | 60.0° | 60.0° |
| CAA | CAL | CAO | HAS | 178.2° | 60.1° |
| CAA | CAL | CAO | HAR | 62.3° | 60.0° |
| CAA | CAL | HAM | HAL | 119.7° | 120.0° |
| CAL | CAA | HAC | HAB | 120.0° | 120.0° |
| CAL | CAA | HAC | HAA | 120.0° | 120.0° |
| CAL | CAA | HAB | HAA | 120.0° | 120.0° |
| HAY | CAR | CAQ | HAV | 133.1° | 179.9° |
| HAY | CAR | CAQ | HAW | 108.5° | 60.0° |
| HAX | CAR | CAQ | HAV | 14.1° | 60.0° |
| HAX | CAR | CAQ | HAW | 132.6° | 179.9° |
| HAV | CAQ | CAS | HAZ | 96.1° | 180.0° |
| HAV | CAQ | CAS | HA0 | 144.5° | 60.0° |
| HAW | CAQ | CAS | HAZ | 22.5° | 60.0° |
| HAW | CAQ | CAS | HA0 | 97.0° | 180.0° |
| HAZ | CAS | CAW | HA2 | 154.0° | 92.0° |
| HA0 | CAS | CAW | HA2 | 86.5° | 148.1° |
| HA2 | CAW | CAV | HA1 | 147.5° | 146.2° |
| HA1 | CAV | CAK | HAK | 12.5° | 153.0° |
| HAK | CAK | CAG | HAG | 173.9° | 180.0° |
| HAG | CAG | CAE | HAE | 178.6° | 180.0° |
| HAE | CAE | CAD | HAD | 179.5° | 180.0° |
| HAD | CAD | CAF | HAF | 177.9° | 175.6° |
| HAF | CAF | CAH | HAH | 5.1° | 6.7° |
| HAH | CAH | CAM | HAN | 122.8° | 65.3° |
| HAH | CAH | CAM | HAO | 2.5° | 174.7° |
| HAN | CAM | CAI | HAI | 102.3° | 172.4° |
| HAO | CAM | CAI | HAI | 137.5° | 67.6° |
| HAI | CAI | CAJ | HAJ | 3.2° | 6.9° |
| HAJ | CAJ | CAN | HAP | 132.1° | 66.5° |
| HAJ | CAJ | CAN | HAQ | 108.7° | 173.4° |
| HAP | CAN | CAP | HAT | 170.0° | 180.0° |
| HAP | CAN | CAP | HAU | 68.6° | 60.0° |
| HAQ | CAN | CAP | HAT | 50.8° | 60.0° |
| HAQ | CAN | CAP | HAU | 172.1° | 180.0° |
| HAT | CAP | CAO | HAS | 130.1° | 180.0° |
| HAT | CAP | CAO | HAR | 10.7° | 60.0° |
| HAU | CAP | CAO | HAS | 108.5° | 59.9° |
| HAU | CAP | CAO | HAR | 132.0° | 180.0° |
| HAS | CAO | CAL | HAM | 58.1° | 179.9° |
| HAS | CAO | CAL | HAL | 61.7° | 59.9° |
| HAR | CAO | CAL | HAM | 177.6° | 60.0° |
| HAR | CAO | CAL | HAL | 57.8° | 180.0° |
| HAM | CAL | CAA | HAC | 59.9° | 60.1° |
| HAM | CAL | CAA | HAB | 179.9° | 60.0° |
| HAM | CAL | CAA | HAA | 60.1° | 180.0° |
| HAL | CAL | CAA | HAC | 59.9° | 179.9° |
| HAL | CAL | CAA | HAB | 60.1° | 60.0° |
| HAL | CAL | CAA | HAA | 179.9° | 60.0° |
| HAC | CAA | HAB | HAA | 120.0° | 119.9° |
