DKD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAK | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAX | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAX | doub | 1.38Å | 1.39Å | Aromatic |
| CAX | CAS | sing | 1.51Å | 1.53Å | |
| CAS | CAZ | sing | 1.53Å | 1.53Å | |
| CAZ | CAU | sing | 1.51Å | 1.53Å | |
| CAZ | OAT | sing | 1.43Å | 1.44Å | |
| CAU | OAB | doub | 1.21Å | 1.25Å | |
| CAU | OAA | sing | 1.34Å | 1.25Å | |
| OAT | CAY | sing | 1.36Å | 1.36Å | |
| CAY | CAP | doub | 1.39Å | 1.39Å | Aromatic |
| CAY | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAP | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | CAW | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAW | sing | 1.38Å | 1.39Å | Aromatic |
| CAW | CAR | sing | 1.51Å | 1.53Å | |
| CAR | CAQ | sing | 1.53Å | 1.53Å | |
| CAQ | CAV | sing | 1.51Å | 1.53Å | |
| CAV | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAV | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAS | HAS | sing | 1.09Å | 1.10Å | |
| CAS | HASA | sing | 1.09Å | 1.10Å | |
| CAZ | HAZ | sing | 1.09Å | 1.10Å | |
| OAA | HOAA | sing | 0.97Å | 0.95Å | |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAR | HAR | sing | 1.09Å | 1.10Å | |
| CAR | HARA | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| CAQ | HAQA | sing | 1.09Å | 1.10Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | CAK | CAX | 120.0° | 120.0° |
| CAK | CAG | CAD | 120.0° | 120.0° |
| CAG | CAK | HAK | 120.0° | 120.0° |
| CAK | CAG | HAG | 120.0° | 120.0° |
| CAK | CAX | CAL | 120.0° | 120.0° |
| CAK | CAX | CAS | 119.8° | 120.0° |
| CAX | CAK | HAK | 120.0° | 120.0° |
| CAG | CAD | CAH | 120.1° | 120.0° |
| CAD | CAG | HAG | 120.0° | 120.0° |
| CAG | CAD | HAD | 120.0° | 120.0° |
| CAD | CAH | CAL | 119.9° | 120.0° |
| CAH | CAD | HAD | 120.0° | 120.0° |
| CAD | CAH | HAH | 120.1° | 120.0° |
| CAH | CAL | CAX | 120.1° | 120.0° |
| CAL | CAH | HAH | 120.0° | 120.0° |
| CAH | CAL | HAL | 120.0° | 120.0° |
| CAL | CAX | CAS | 120.2° | 120.0° |
| CAX | CAL | HAL | 120.0° | 120.0° |
| CAX | CAS | CAZ | 112.7° | 109.5° |
| CAX | CAS | HAS | 108.4° | 109.5° |
| CAX | CAS | HASA | 107.7° | 109.5° |
| CAS | CAZ | CAU | 105.5° | 109.5° |
| CAS | CAZ | OAT | 108.3° | 109.5° |
| CAZ | CAS | HAS | 108.4° | 109.4° |
| CAZ | CAS | HASA | 107.7° | 109.5° |
| CAS | CAZ | HAZ | 114.0° | 109.5° |
| CAU | CAZ | OAT | 112.7° | 109.5° |
| CAZ | CAU | OAB | 118.6° | 120.0° |
| CAZ | CAU | OAA | 117.2° | 120.0° |
| CAU | CAZ | HAZ | 109.6° | 109.5° |
| CAZ | OAT | CAY | 115.4° | 117.0° |
| OAT | CAZ | HAZ | 106.9° | 109.4° |
| OAB | CAU | OAA | 124.1° | 120.0° |
| CAU | OAA | HOAA | 109.5° | 117.0° |
| OAT | CAY | CAP | 118.7° | 120.1° |
| OAT | CAY | CAO | 121.6° | 120.0° |
| CAP | CAY | CAO | 119.4° | 119.9° |
| CAY | CAP | CAN | 120.5° | 119.9° |
| CAY | CAP | HAP | 119.8° | 120.0° |
| CAY | CAO | CAM | 120.2° | 120.0° |
| CAY | CAO | HAO | 119.9° | 120.0° |
| CAP | CAN | CAW | 120.1° | 120.1° |
| CAN | CAP | HAP | 119.8° | 120.1° |
| CAP | CAN | HAN | 120.0° | 120.0° |
| CAN | CAW | CAM | 119.6° | 120.1° |
| CAN | CAW | CAR | 119.5° | 119.9° |
| CAW | CAN | HAN | 120.0° | 119.9° |
| CAO | CAM | CAW | 120.3° | 120.0° |
| CAM | CAO | HAO | 119.9° | 120.0° |
| CAO | CAM | HAM | 119.9° | 120.0° |
| CAM | CAW | CAR | 120.7° | 120.0° |
| CAW | CAM | HAM | 119.9° | 120.0° |
| CAW | CAR | CAQ | 111.9° | 109.5° |
| CAW | CAR | HAR | 108.7° | 109.5° |
| CAW | CAR | HARA | 108.1° | 109.5° |
| CAR | CAQ | CAV | 111.1° | 109.5° |
| CAQ | CAR | HAR | 108.7° | 109.4° |
| CAQ | CAR | HARA | 108.1° | 109.5° |
| CAR | CAQ | HAQ | 108.9° | 109.5° |
| CAR | CAQ | HAQA | 108.6° | 109.5° |
| CAQ | CAV | CAI | 120.7° | 120.0° |
| CAQ | CAV | CAJ | 119.7° | 120.0° |
| CAV | CAQ | HAQ | 108.9° | 109.5° |
| CAV | CAQ | HAQA | 108.6° | 109.5° |
| CAI | CAV | CAJ | 119.7° | 120.1° |
| CAV | CAI | CAE | 120.1° | 120.0° |
| CAV | CAI | HAI | 119.9° | 120.0° |
| CAV | CAJ | CAF | 120.4° | 120.0° |
| CAV | CAJ | HAJ | 119.8° | 120.0° |
| CAI | CAE | CAC | 120.2° | 120.0° |
| CAE | CAI | HAI | 120.0° | 120.0° |
| CAI | CAE | HAE | 119.9° | 120.0° |
| CAE | CAC | CAF | 119.8° | 120.0° |
| CAC | CAE | HAE | 119.9° | 120.0° |
| CAE | CAC | HAC | 120.1° | 120.0° |
| CAC | CAF | CAJ | 119.9° | 120.0° |
| CAF | CAC | HAC | 120.1° | 120.0° |
| CAC | CAF | HAF | 120.1° | 120.0° |
| CAJ | CAF | HAF | 120.1° | 120.0° |
| CAF | CAJ | HAJ | 119.8° | 120.0° |
| HAS | CAS | HASA | 112.0° | 109.5° |
| HAR | CAR | HARA | 111.4° | 109.5° |
| HAQ | CAQ | HAQA | 110.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | CAK | CAX | HAK | 180.0° | 179.8° |
| CAK | CAG | CAD | HAG | 180.0° | 179.9° |
| CAK | CAG | CAD | CAH | 0.1° | 0.0° |
| CAG | CAK | CAX | CAL | 0.0° | 0.1° |
| CAG | CAK | CAX | CAS | 178.9° | 180.0° |
| CAK | CAG | CAD | HAD | 179.8° | 180.0° |
| CAX | CAK | CAG | CAD | 0.2° | 0.1° |
| CAK | CAX | CAL | CAH | 0.2° | 0.1° |
| CAK | CAX | CAL | CAS | 179.0° | 179.9° |
| CAK | CAX | CAS | CAZ | 111.6° | 90.1° |
| CAX | CAK | CAG | HAG | 179.8° | 180.0° |
| CAK | CAX | CAL | HAL | 179.9° | 180.0° |
| CAK | CAX | CAS | HAS | 8.4° | 150.0° |
| CAK | CAX | CAS | HASA | 129.8° | 29.9° |
| CAG | CAD | CAH | HAD | 180.0° | 180.0° |
| CAG | CAD | CAH | CAL | 0.1° | 0.0° |
| CAD | CAG | CAK | HAK | 179.8° | 179.7° |
| CAG | CAD | CAH | HAH | 179.9° | 179.9° |
| CAD | CAH | CAL | HAH | 180.0° | 180.0° |
| CAD | CAH | CAL | CAX | 0.2° | 0.1° |
| CAH | CAD | CAG | HAG | 179.9° | 180.0° |
| CAD | CAH | CAL | HAL | 179.8° | 180.0° |
| CAH | CAL | CAX | HAL | 180.0° | 179.9° |
| CAH | CAL | CAX | CAS | 179.1° | 180.0° |
| CAL | CAH | CAD | HAD | 179.9° | 180.0° |
| CAL | CAX | CAS | CAZ | 69.4° | 90.1° |
| CAL | CAX | CAK | HAK | 180.0° | 179.7° |
| CAX | CAL | CAH | HAH | 179.8° | 179.9° |
| CAL | CAX | CAS | HAS | 170.6° | 29.9° |
| CAL | CAX | CAS | HASA | 49.2° | 149.9° |
| CAX | CAS | CAZ | HAS | 120.0° | 120.0° |
| CAX | CAS | CAZ | HASA | 118.6° | 120.0° |
| CAX | CAS | CAZ | CAU | 179.7° | 175.0° |
| CAX | CAS | CAZ | OAT | 58.8° | 65.0° |
| CAS | CAX | CAK | HAK | 1.1° | 0.2° |
| CAS | CAX | CAL | HAL | 0.9° | 0.1° |
| CAX | CAS | HAS | HASA | 118.7° | 120.1° |
| CAX | CAS | CAZ | HAZ | 60.0° | 55.0° |
| CAS | CAZ | CAU | OAT | 118.0° | 120.0° |
| CAS | CAZ | CAU | HAZ | 123.1° | 120.0° |
| CAS | CAZ | OAT | HAZ | 123.2° | 120.0° |
| CAS | CAZ | CAU | OAB | 99.8° | 115.0° |
| CAS | CAZ | CAU | OAA | 78.6° | 65.0° |
| CAS | CAZ | OAT | CAY | 176.4° | 155.6° |
| CAZ | CAS | HAS | HASA | 118.7° | 120.0° |
| CAU | CAZ | OAT | HAZ | 120.5° | 120.0° |
| CAZ | CAU | OAB | OAA | 178.2° | 180.0° |
| CAU | CAZ | OAT | CAY | 67.3° | 84.4° |
| CAU | CAZ | CAS | HAS | 60.3° | 55.0° |
| CAU | CAZ | CAS | HASA | 61.1° | 65.0° |
| CAZ | CAU | OAA | HOAA | 178.2° | 179.9° |
| OAT | CAZ | CAU | OAB | 18.2° | 5.0° |
| OAT | CAZ | CAU | OAA | 163.5° | 175.0° |
| CAZ | OAT | CAY | CAP | 160.6° | 174.6° |
| CAZ | OAT | CAY | CAO | 24.9° | 5.1° |
| OAT | CAZ | CAS | HAS | 178.8° | 175.0° |
| OAT | CAZ | CAS | HASA | 59.8° | 55.0° |
| OAB | CAU | CAZ | HAZ | 137.1° | 125.0° |
| OAB | CAU | OAA | HOAA | 0.0° | 0.1° |
| OAA | CAU | CAZ | HAZ | 44.6° | 55.1° |
| OAT | CAY | CAP | CAO | 174.6° | 179.7° |
| OAT | CAY | CAP | CAN | 173.8° | 180.0° |
| OAT | CAY | CAO | CAM | 174.0° | 180.0° |
| CAY | OAT | CAZ | HAZ | 53.2° | 35.6° |
| OAT | CAY | CAP | HAP | 6.2° | 0.0° |
| OAT | CAY | CAO | HAO | 6.1° | 0.0° |
| CAY | CAP | CAN | HAP | 180.0° | 180.0° |
| CAY | CAP | CAN | CAW | 0.3° | 0.1° |
| CAP | CAY | CAO | CAM | 0.5° | 0.3° |
| CAY | CAP | CAN | HAN | 179.7° | 180.0° |
| CAP | CAY | CAO | HAO | 179.5° | 179.7° |
| CAO | CAY | CAP | CAN | 0.9° | 0.3° |
| CAY | CAO | CAM | HAO | 180.0° | 180.0° |
| CAY | CAO | CAM | CAW | 0.4° | 0.0° |
| CAO | CAY | CAP | HAP | 179.1° | 179.7° |
| CAY | CAO | CAM | HAM | 179.6° | 180.0° |
| CAP | CAN | CAW | HAN | 180.0° | 179.9° |
| CAP | CAN | CAW | CAM | 0.6° | 0.3° |
| CAP | CAN | CAW | CAR | 175.1° | 180.0° |
| CAN | CAW | CAM | CAO | 1.0° | 0.3° |
| CAN | CAW | CAM | CAR | 175.7° | 179.7° |
| CAN | CAW | CAR | CAQ | 164.4° | 90.0° |
| CAW | CAN | CAP | HAP | 179.7° | 180.0° |
| CAN | CAW | CAM | HAM | 179.0° | 179.7° |
| CAN | CAW | CAR | HAR | 75.6° | 150.0° |
| CAN | CAW | CAR | HARA | 45.5° | 30.0° |
| CAO | CAM | CAW | HAM | 180.0° | 180.0° |
| CAO | CAM | CAW | CAR | 174.7° | 180.0° |
| CAM | CAW | CAR | CAQ | 11.2° | 89.7° |
| CAM | CAW | CAN | HAN | 179.4° | 179.8° |
| CAW | CAM | CAO | HAO | 179.6° | 180.0° |
| CAM | CAW | CAR | HAR | 108.8° | 30.2° |
| CAM | CAW | CAR | HARA | 130.1° | 150.2° |
| CAW | CAR | CAQ | HAR | 120.0° | 120.0° |
| CAW | CAR | CAQ | HARA | 118.9° | 120.0° |
| CAW | CAR | CAQ | CAV | 161.9° | 180.0° |
| CAR | CAW | CAN | HAN | 4.9° | 0.0° |
| CAR | CAW | CAM | HAM | 5.3° | 0.0° |
| CAW | CAR | HAR | HARA | 119.0° | 120.0° |
| CAW | CAR | CAQ | HAQ | 41.9° | 60.0° |
| CAW | CAR | CAQ | HAQA | 78.8° | 59.9° |
| CAR | CAQ | CAV | HAQ | 120.0° | 120.0° |
| CAR | CAQ | CAV | HAQA | 119.3° | 120.0° |
| CAR | CAQ | CAV | CAI | 126.0° | 90.0° |
| CAR | CAQ | CAV | CAJ | 55.6° | 90.3° |
| CAQ | CAR | HAR | HARA | 119.0° | 120.0° |
| CAR | CAQ | HAQ | HAQA | 119.3° | 120.0° |
| CAQ | CAV | CAI | CAJ | 178.5° | 179.7° |
| CAQ | CAV | CAI | CAE | 178.3° | 180.0° |
| CAQ | CAV | CAJ | CAF | 178.4° | 179.8° |
| CAV | CAQ | CAR | HAR | 78.1° | 60.0° |
| CAV | CAQ | CAR | HARA | 42.9° | 60.0° |
| CAV | CAQ | HAQ | HAQA | 119.3° | 120.0° |
| CAQ | CAV | CAI | HAI | 1.6° | 0.1° |
| CAQ | CAV | CAJ | HAJ | 1.6° | 0.0° |
| CAV | CAI | CAE | HAI | 180.0° | 179.9° |
| CAV | CAI | CAE | CAC | 0.0° | 0.0° |
| CAI | CAV | CAJ | CAF | 0.1° | 0.5° |
| CAI | CAV | CAQ | HAQ | 114.0° | 30.0° |
| CAI | CAV | CAQ | HAQA | 6.7° | 150.0° |
| CAV | CAI | CAE | HAE | 180.0° | 179.9° |
| CAI | CAV | CAJ | HAJ | 179.9° | 179.7° |
| CAJ | CAV | CAI | CAE | 0.1° | 0.3° |
| CAV | CAJ | CAF | CAC | 0.0° | 0.5° |
| CAV | CAJ | CAF | HAJ | 180.0° | 179.8° |
| CAJ | CAV | CAQ | HAQ | 64.4° | 149.7° |
| CAJ | CAV | CAQ | HAQA | 174.9° | 29.7° |
| CAJ | CAV | CAI | HAI | 179.9° | 179.8° |
| CAV | CAJ | CAF | HAF | 180.0° | 179.8° |
| CAI | CAE | CAC | HAE | 180.0° | 180.0° |
| CAI | CAE | CAC | CAF | 0.1° | 0.0° |
| CAI | CAE | CAC | HAC | 179.9° | 180.0° |
| CAE | CAC | CAF | HAC | 180.0° | 180.0° |
| CAE | CAC | CAF | CAJ | 0.1° | 0.2° |
| CAC | CAE | CAI | HAI | 180.0° | 180.0° |
| CAE | CAC | CAF | HAF | 179.9° | 180.0° |
| CAC | CAF | CAJ | HAF | 180.0° | 179.8° |
| CAF | CAC | CAE | HAE | 179.9° | 180.0° |
| CAC | CAF | CAJ | HAJ | 180.0° | 179.7° |
| CAJ | CAF | CAC | HAC | 179.9° | 179.8° |
| HAK | CAK | CAG | HAG | 0.2° | 0.2° |
| HAG | CAG | CAD | HAD | 0.1° | 0.1° |
| HAD | CAD | CAH | HAH | 0.1° | 0.0° |
| HAH | CAH | CAL | HAL | 0.2° | 0.0° |
| HAS | CAS | CAZ | HAZ | 60.0° | 65.0° |
| HASA | CAS | CAZ | HAZ | 178.6° | 175.0° |
| HAP | CAP | CAN | HAN | 0.3° | 0.1° |
| HAO | CAO | CAM | HAM | 0.4° | 0.0° |
| HAR | CAR | CAQ | HAQ | 161.9° | 180.0° |
| HAR | CAR | CAQ | HAQA | 41.2° | 60.0° |
| HARA | CAR | CAQ | HAQ | 77.1° | 60.0° |
| HARA | CAR | CAQ | HAQA | 162.2° | 180.0° |
| HAI | CAI | CAE | HAE | 0.0° | 0.0° |
| HAE | CAE | CAC | HAC | 0.1° | 0.0° |
| HAC | CAC | CAF | HAF | 0.1° | 0.0° |
| HAF | CAF | CAJ | HAJ | 0.0° | 0.0° |
