QDR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAN | CAA | sing | 1.51Å | 1.51Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAO | NAB | sing | 1.40Å | 1.29Å | |
| NAB | HNAB | sing | 0.97Å | 1.00Å | |
| NAB | HNAA | sing | 0.97Å | 1.00Å | |
| CAR | OAC | doub | 1.22Å | 1.20Å | |
| CAD | CAE | doub | 1.39Å | 1.37Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.37Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | CAN | sing | 1.38Å | 1.38Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | CAS | doub | 1.39Å | 1.37Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAP | CAG | sing | 1.51Å | 1.52Å | |
| CAG | SAM | sing | 1.81Å | 1.81Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| CAQ | NAH | sing | 1.35Å | 1.31Å | Aromatic |
| NAH | NAK | sing | 1.41Å | 1.21Å | Aromatic |
| CAQ | NAI | doub | 1.32Å | 1.33Å | Aromatic |
| NAI | CAO | sing | 1.34Å | 1.29Å | Aromatic |
| CAT | NAJ | sing | 1.36Å | 1.31Å | |
| NAJ | CAP | doub | 1.30Å | 1.33Å | |
| CAO | NAK | doub | 1.31Å | 1.30Å | Aromatic |
| CAR | NAL | sing | 1.35Å | 1.33Å | |
| CAP | NAL | sing | 1.36Å | 1.36Å | |
| NAL | HNAL | sing | 0.97Å | 1.00Å | |
| SAM | CAQ | sing | 1.76Å | 1.68Å | |
| CAN | CAT | doub | 1.40Å | 1.38Å | Aromatic |
| CAS | CAR | sing | 1.47Å | 1.39Å | |
| CAS | CAT | sing | 1.41Å | 1.37Å | Aromatic |
| NAH | HNAH | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAN | CAA | HAA | 109.5° | 109.4° |
| CAN | CAA | HAAA | 109.5° | 109.5° |
| CAN | CAA | HAAB | 109.5° | 109.5° |
| CAA | CAN | CAE | 120.1° | 120.2° |
| CAA | CAN | CAT | 120.4° | 120.2° |
| HAA | CAA | HAAA | 109.5° | 109.4° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| CAO | NAB | HNAB | 109.5° | 120.0° |
| CAO | NAB | HNAA | 109.5° | 120.0° |
| NAB | CAO | NAI | 126.1° | 125.5° |
| NAB | CAO | NAK | 123.4° | 125.5° |
| HNAB | NAB | HNAA | 109.5° | 120.0° |
| OAC | CAR | NAL | 118.5° | 121.3° |
| OAC | CAR | CAS | 122.5° | 121.3° |
| CAE | CAD | CAF | 120.7° | 120.5° |
| CAE | CAD | HAD | 119.6° | 119.7° |
| CAD | CAE | CAN | 119.3° | 120.9° |
| CAD | CAE | HAE | 120.3° | 119.6° |
| CAF | CAD | HAD | 119.7° | 119.7° |
| CAD | CAF | CAS | 120.9° | 119.5° |
| CAD | CAF | HAF | 119.5° | 120.3° |
| CAN | CAE | HAE | 120.3° | 119.6° |
| CAE | CAN | CAT | 119.5° | 119.6° |
| CAS | CAF | HAF | 119.6° | 120.2° |
| CAF | CAS | CAR | 122.0° | 121.9° |
| CAF | CAS | CAT | 118.4° | 120.1° |
| CAP | CAG | SAM | 105.5° | 109.5° |
| CAP | CAG | HAG | 110.8° | 109.5° |
| CAP | CAG | HAGA | 110.8° | 109.5° |
| CAG | CAP | NAJ | 118.6° | 118.4° |
| CAG | CAP | NAL | 121.0° | 118.3° |
| SAM | CAG | HAG | 110.8° | 109.5° |
| SAM | CAG | HAGA | 110.8° | 109.4° |
| CAG | SAM | CAQ | 107.5° | 100.0° |
| HAG | CAG | HAGA | 108.1° | 109.5° |
| CAQ | NAH | NAK | 107.2° | 106.4° |
| NAH | CAQ | NAI | 110.5° | 107.9° |
| NAH | CAQ | SAM | 120.3° | 126.0° |
| CAQ | NAH | HNAH | 126.4° | 126.8° |
| NAH | NAK | CAO | 109.7° | 107.0° |
| NAK | NAH | HNAH | 126.4° | 126.8° |
| CAQ | NAI | CAO | 102.0° | 109.7° |
| NAI | CAQ | SAM | 129.1° | 126.0° |
| NAI | CAO | NAK | 110.6° | 109.0° |
| CAT | NAJ | CAP | 121.9° | 121.6° |
| NAJ | CAT | CAN | 119.7° | 121.6° |
| NAJ | CAT | CAS | 119.1° | 119.0° |
| NAJ | CAP | NAL | 120.3° | 123.3° |
| CAR | NAL | CAP | 120.1° | 120.6° |
| CAR | NAL | HNAL | 120.0° | 119.7° |
| NAL | CAR | CAS | 118.9° | 117.4° |
| CAP | NAL | HNAL | 119.9° | 119.7° |
| CAN | CAT | CAS | 121.2° | 119.3° |
| CAR | CAS | CAT | 119.6° | 118.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAN | CAA | HAA | HAAA | 120.0° | 119.9° |
| CAN | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAN | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAN | CAE | CAD | 179.1° | 180.0° |
| CAA | CAN | CAE | CAT | 179.3° | 180.0° |
| CAA | CAN | CAE | HAE | 0.9° | 0.0° |
| CAA | CAN | CAT | NAJ | 0.7° | 0.0° |
| CAA | CAN | CAT | CAS | 178.8° | 180.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.1° |
| HAA | CAA | CAN | CAE | 90.4° | 90.0° |
| HAA | CAA | CAN | CAT | 90.4° | 90.0° |
| HAAA | CAA | CAN | CAE | 149.6° | 150.1° |
| HAAA | CAA | CAN | CAT | 29.6° | 29.9° |
| HAAB | CAA | CAN | CAE | 29.6° | 30.0° |
| HAAB | CAA | CAN | CAT | 149.7° | 149.9° |
| CAO | NAB | HNAB | HNAA | 120.0° | 180.0° |
| NAB | CAO | NAK | NAH | 179.7° | 179.8° |
| NAB | CAO | NAI | CAQ | 179.9° | 180.0° |
| NAB | CAO | NAI | NAK | 178.3° | 179.8° |
| HNAB | NAB | CAO | NAI | 0.0° | 0.0° |
| HNAB | NAB | CAO | NAK | 178.1° | 179.7° |
| HNAA | NAB | CAO | NAI | 120.0° | 180.0° |
| HNAA | NAB | CAO | NAK | 61.9° | 0.3° |
| OAC | CAR | CAS | CAF | 0.7° | 0.0° |
| OAC | CAR | NAL | CAS | 179.5° | 179.9° |
| OAC | CAR | NAL | CAP | 179.5° | 179.9° |
| OAC | CAR | NAL | HNAL | 0.5° | 0.1° |
| OAC | CAR | CAS | CAT | 179.2° | 179.9° |
| CAE | CAD | CAF | HAD | 180.0° | 179.8° |
| CAD | CAE | CAN | HAE | 180.0° | 179.9° |
| CAE | CAD | CAF | CAS | 0.3° | 0.1° |
| CAE | CAD | CAF | HAF | 179.7° | 179.9° |
| CAD | CAE | CAN | CAT | 0.2° | 0.0° |
| CAF | CAD | CAE | CAN | 0.2° | 0.0° |
| CAF | CAD | CAE | HAE | 179.8° | 179.9° |
| CAD | CAF | CAS | HAF | 180.0° | 179.8° |
| CAD | CAF | CAS | CAR | 178.5° | 180.0° |
| CAD | CAF | CAS | CAT | 0.0° | 0.1° |
| HAD | CAD | CAE | CAN | 179.8° | 179.8° |
| HAD | CAD | CAE | HAE | 0.2° | 0.3° |
| HAD | CAD | CAF | CAS | 179.7° | 179.7° |
| HAD | CAD | CAF | HAF | 0.3° | 0.1° |
| CAE | CAN | CAT | NAJ | 180.0° | 180.0° |
| CAE | CAN | CAT | CAS | 0.5° | 0.0° |
| HAE | CAE | CAN | CAT | 179.8° | 179.9° |
| CAF | CAS | CAT | NAJ | 179.9° | 180.0° |
| CAF | CAS | CAR | NAL | 179.8° | 180.0° |
| CAF | CAS | CAT | CAN | 0.4° | 0.0° |
| CAF | CAS | CAR | CAT | 178.5° | 179.9° |
| HAF | CAF | CAS | CAR | 1.5° | 0.1° |
| HAF | CAF | CAS | CAT | 180.0° | 179.9° |
| CAP | CAG | SAM | HAG | 120.0° | 120.0° |
| CAP | CAG | SAM | HAGA | 120.0° | 120.0° |
| CAP | CAG | HAG | HAGA | 121.6° | 120.0° |
| CAG | CAP | NAJ | CAT | 178.2° | 180.0° |
| CAG | CAP | NAJ | NAL | 177.0° | 180.0° |
| CAG | CAP | NAL | CAR | 177.9° | 180.0° |
| CAG | CAP | NAL | HNAL | 2.1° | 0.0° |
| CAP | CAG | SAM | CAQ | 166.4° | 180.0° |
| SAM | CAG | HAG | HAGA | 121.6° | 120.0° |
| CAG | SAM | CAQ | NAH | 146.8° | 180.0° |
| CAG | SAM | CAQ | NAI | 35.5° | 0.4° |
| SAM | CAG | CAP | NAJ | 86.5° | 0.0° |
| SAM | CAG | CAP | NAL | 90.5° | 180.0° |
| HAG | CAG | CAP | NAJ | 33.5° | 120.0° |
| HAG | CAG | CAP | NAL | 149.5° | 60.0° |
| HAG | CAG | SAM | CAQ | 73.6° | 60.0° |
| HAGA | CAG | CAP | NAJ | 153.6° | 120.0° |
| HAGA | CAG | CAP | NAL | 29.5° | 60.0° |
| HAGA | CAG | SAM | CAQ | 46.4° | 60.0° |
| CAQ | NAH | NAK | HNAH | 180.0° | 179.7° |
| NAH | CAQ | NAI | SAM | 177.8° | 179.7° |
| NAH | CAQ | NAI | CAO | 1.6° | 0.4° |
| CAQ | NAH | NAK | CAO | 0.2° | 0.2° |
| NAK | NAH | CAQ | NAI | 0.9° | 0.4° |
| NAH | NAK | CAO | NAI | 1.3° | 0.0° |
| NAK | NAH | CAQ | SAM | 179.0° | 180.0° |
| CAQ | NAI | CAO | NAK | 1.7° | 0.3° |
| NAI | CAQ | NAH | HNAH | 179.1° | 179.9° |
| CAO | NAI | CAQ | SAM | 179.5° | 179.9° |
| CAT | NAJ | CAP | NAL | 1.2° | 0.0° |
| NAJ | CAT | CAN | CAS | 179.5° | 180.0° |
| NAJ | CAT | CAS | CAR | 1.6° | 0.0° |
| NAJ | CAP | NAL | CAR | 1.0° | 0.0° |
| NAJ | CAP | NAL | HNAL | 179.0° | 180.0° |
| CAP | NAJ | CAT | CAN | 179.0° | 180.0° |
| CAP | NAJ | CAT | CAS | 1.5° | 0.0° |
| CAO | NAK | NAH | HNAH | 179.8° | 179.9° |
| CAR | NAL | CAP | HNAL | 180.0° | 180.0° |
| NAL | CAR | CAS | CAT | 1.3° | 0.0° |
| CAP | NAL | CAR | CAS | 1.0° | 0.0° |
| HNAL | NAL | CAR | CAS | 179.0° | 180.0° |
| SAM | CAQ | NAH | HNAH | 1.0° | 0.2° |
| CAN | CAT | CAS | CAR | 178.9° | 180.0° |
