DX6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAN | sing | 1.38Å | 1.40Å | Aromatic |
| CAD | CAC | sing | 1.38Å | 1.40Å | Aromatic |
| CAC | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAN | doub | 1.38Å | 1.40Å | Aromatic |
| CAN | CAI | sing | 1.51Å | 1.53Å | |
| CAI | CAJ | sing | 1.53Å | 1.53Å | |
| CAJ | CAP | sing | 1.51Å | 1.54Å | |
| CAP | CAH | doub | 1.34Å | 1.33Å | Aromatic |
| CAP | CAS | sing | 1.46Å | 1.39Å | Aromatic |
| CAH | NAL | sing | 1.37Å | 1.33Å | Aromatic |
| NAL | CAR | sing | 1.36Å | 1.33Å | Aromatic |
| CAR | NAK | sing | 1.34Å | 1.35Å | |
| CAR | CAS | doub | 1.40Å | 1.39Å | Aromatic |
| NAK | CAO | doub | 1.31Å | 1.35Å | |
| CAS | CAQ | sing | 1.41Å | 1.39Å | |
| CAQ | OAB | doub | 1.22Å | 1.23Å | |
| CAQ | NAM | sing | 1.35Å | 1.40Å | |
| NAM | CAO | sing | 1.36Å | 1.40Å | |
| CAO | NAA | sing | 1.37Å | 1.33Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| NAL | HNAL | sing | 0.97Å | 1.00Å | |
| NAM | HNAM | sing | 0.97Å | 1.00Å | |
| NAA | HNAA | sing | 0.97Å | 1.00Å | |
| NAA | HNAB | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAF | CAN | 119.9° | 120.0° |
| CAF | CAD | CAC | 119.4° | 120.0° |
| CAD | CAF | HAF | 120.1° | 120.0° |
| CAF | CAD | HAD | 120.3° | 120.0° |
| CAF | CAN | CAG | 120.4° | 120.0° |
| CAF | CAN | CAI | 119.4° | 120.0° |
| CAN | CAF | HAF | 120.0° | 120.1° |
| CAD | CAC | CAE | 120.9° | 120.0° |
| CAC | CAD | HAD | 120.3° | 120.0° |
| CAD | CAC | HAC | 119.5° | 120.0° |
| CAC | CAE | CAG | 119.5° | 120.0° |
| CAE | CAC | HAC | 119.6° | 120.0° |
| CAC | CAE | HAE | 120.2° | 120.0° |
| CAE | CAG | CAN | 119.8° | 120.0° |
| CAG | CAE | HAE | 120.2° | 120.0° |
| CAE | CAG | HAG | 120.1° | 120.0° |
| CAG | CAN | CAI | 120.2° | 120.0° |
| CAN | CAG | HAG | 120.1° | 120.0° |
| CAN | CAI | CAJ | 111.5° | 109.5° |
| CAN | CAI | HAI | 108.8° | 109.5° |
| CAN | CAI | HAIA | 108.3° | 109.5° |
| CAI | CAJ | CAP | 114.3° | 109.4° |
| CAJ | CAI | HAI | 108.8° | 109.5° |
| CAJ | CAI | HAIA | 108.3° | 109.5° |
| CAI | CAJ | HAJ | 107.9° | 109.5° |
| CAI | CAJ | HAJA | 106.8° | 109.5° |
| CAJ | CAP | CAH | 127.4° | 126.6° |
| CAJ | CAP | CAS | 125.8° | 126.7° |
| CAP | CAJ | HAJ | 107.9° | 109.4° |
| CAP | CAJ | HAJA | 106.8° | 109.5° |
| CAH | CAP | CAS | 106.8° | 106.7° |
| CAP | CAH | NAL | 109.9° | 109.7° |
| CAP | CAH | HAH | 125.1° | 125.2° |
| CAP | CAS | CAR | 106.6° | 106.3° |
| CAP | CAS | CAQ | 133.8° | 134.6° |
| CAH | NAL | CAR | 109.3° | 110.1° |
| NAL | CAH | HAH | 125.0° | 125.2° |
| CAH | NAL | HNAL | 125.3° | 125.0° |
| NAL | CAR | NAK | 132.0° | 133.6° |
| NAL | CAR | CAS | 107.3° | 107.2° |
| CAR | NAL | HNAL | 125.3° | 124.9° |
| NAK | CAR | CAS | 120.7° | 119.1° |
| CAR | NAK | CAO | 121.2° | 121.2° |
| CAR | CAS | CAQ | 119.6° | 119.1° |
| NAK | CAO | NAM | 120.5° | 122.2° |
| NAK | CAO | NAA | 120.1° | 118.9° |
| CAS | CAQ | OAB | 121.5° | 120.9° |
| CAS | CAQ | NAM | 118.7° | 118.2° |
| OAB | CAQ | NAM | 119.8° | 120.9° |
| CAQ | NAM | CAO | 119.3° | 120.2° |
| CAQ | NAM | HNAM | 120.3° | 119.9° |
| NAM | CAO | NAA | 119.4° | 118.9° |
| CAO | NAM | HNAM | 120.4° | 119.9° |
| CAO | NAA | HNAA | 109.5° | 120.0° |
| CAO | NAA | HNAB | 125.3° | 120.0° |
| HAI | CAI | HAIA | 111.1° | 109.4° |
| HAJ | CAJ | HAJA | 113.3° | 109.5° |
| HNAA | NAA | HNAB | 125.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAF | CAN | HAF | 180.0° | 179.6° |
| CAF | CAD | CAC | HAD | 180.0° | 179.9° |
| CAF | CAD | CAC | CAE | 0.1° | 0.1° |
| CAD | CAF | CAN | CAG | 0.2° | 0.0° |
| CAD | CAF | CAN | CAI | 179.9° | 180.0° |
| CAF | CAD | CAC | HAC | 179.9° | 180.0° |
| CAN | CAF | CAD | CAC | 0.1° | 0.1° |
| CAF | CAN | CAG | CAE | 0.2° | 0.0° |
| CAF | CAN | CAG | CAI | 179.9° | 180.0° |
| CAF | CAN | CAI | CAJ | 111.1° | 89.9° |
| CAN | CAF | CAD | HAD | 179.9° | 180.0° |
| CAF | CAN | CAG | HAG | 179.8° | 180.0° |
| CAF | CAN | CAI | HAI | 128.9° | 150.0° |
| CAF | CAN | CAI | HAIA | 8.0° | 30.1° |
| CAD | CAC | CAE | HAC | 180.0° | 180.0° |
| CAD | CAC | CAE | CAG | 0.1° | 0.0° |
| CAC | CAD | CAF | HAF | 180.0° | 179.7° |
| CAD | CAC | CAE | HAE | 179.9° | 180.0° |
| CAC | CAE | CAG | HAE | 180.0° | 179.9° |
| CAC | CAE | CAG | CAN | 0.0° | 0.0° |
| CAE | CAC | CAD | HAD | 179.9° | 180.0° |
| CAC | CAE | CAG | HAG | 180.0° | 180.0° |
| CAE | CAG | CAN | HAG | 180.0° | 180.0° |
| CAE | CAG | CAN | CAI | 179.9° | 180.0° |
| CAG | CAE | CAC | HAC | 179.9° | 180.0° |
| CAG | CAN | CAI | CAJ | 69.0° | 90.0° |
| CAG | CAN | CAF | HAF | 179.8° | 179.6° |
| CAN | CAG | CAE | HAE | 179.9° | 179.9° |
| CAG | CAN | CAI | HAI | 51.0° | 30.0° |
| CAG | CAN | CAI | HAIA | 171.9° | 149.9° |
| CAN | CAI | CAJ | HAI | 120.0° | 120.0° |
| CAN | CAI | CAJ | HAIA | 119.1° | 120.0° |
| CAN | CAI | CAJ | CAP | 85.4° | 180.0° |
| CAI | CAN | CAF | HAF | 0.0° | 0.4° |
| CAI | CAN | CAG | HAG | 0.0° | 0.0° |
| CAN | CAI | HAI | HAIA | 119.2° | 120.0° |
| CAN | CAI | CAJ | HAJ | 34.6° | 60.1° |
| CAN | CAI | CAJ | HAJA | 156.8° | 60.0° |
| CAI | CAJ | CAP | HAJ | 120.0° | 120.0° |
| CAI | CAJ | CAP | HAJA | 117.9° | 120.0° |
| CAI | CAJ | CAP | CAH | 23.7° | 95.0° |
| CAI | CAJ | CAP | CAS | 157.1° | 84.7° |
| CAJ | CAI | HAI | HAIA | 119.2° | 120.0° |
| CAI | CAJ | HAJ | HAJA | 118.0° | 120.0° |
| CAJ | CAP | CAH | CAS | 179.4° | 179.8° |
| CAJ | CAP | CAH | NAL | 179.9° | 180.0° |
| CAJ | CAP | CAS | CAR | 179.7° | 179.8° |
| CAJ | CAP | CAS | CAQ | 0.3° | 0.0° |
| CAP | CAJ | CAI | HAI | 154.6° | 60.0° |
| CAP | CAJ | CAI | HAIA | 33.8° | 60.0° |
| CAP | CAJ | HAJ | HAJA | 118.0° | 120.0° |
| CAJ | CAP | CAH | HAH | 0.1° | 0.0° |
| CAP | CAH | NAL | HAH | 180.0° | 180.0° |
| CAP | CAH | NAL | CAR | 0.6° | 0.0° |
| CAH | CAP | CAS | CAR | 0.3° | 0.4° |
| CAH | CAP | CAS | CAQ | 179.6° | 179.7° |
| CAH | CAP | CAJ | HAJ | 96.4° | 145.0° |
| CAH | CAP | CAJ | HAJA | 141.5° | 25.0° |
| CAP | CAH | NAL | HNAL | 179.4° | 180.0° |
| CAS | CAP | CAH | NAL | 0.5° | 0.2° |
| CAP | CAS | CAR | NAL | 0.0° | 0.4° |
| CAP | CAS | CAR | NAK | 179.9° | 179.8° |
| CAP | CAS | CAR | CAQ | 180.0° | 179.9° |
| CAP | CAS | CAQ | OAB | 0.0° | 0.1° |
| CAP | CAS | CAQ | NAM | 179.9° | 180.0° |
| CAS | CAP | CAJ | HAJ | 82.9° | 35.2° |
| CAS | CAP | CAJ | HAJA | 39.2° | 155.3° |
| CAS | CAP | CAH | HAH | 179.4° | 179.8° |
| CAH | NAL | CAR | HNAL | 180.0° | 180.0° |
| CAH | NAL | CAR | NAK | 179.6° | 180.0° |
| CAH | NAL | CAR | CAS | 0.3° | 0.2° |
| NAL | CAR | NAK | CAS | 179.9° | 179.7° |
| NAL | CAR | NAK | CAO | 179.7° | 180.0° |
| NAL | CAR | CAS | CAQ | 180.0° | 179.7° |
| CAR | NAL | CAH | HAH | 179.4° | 180.0° |
| NAK | CAR | CAS | CAQ | 0.0° | 0.1° |
| CAR | NAK | CAO | NAM | 0.6° | 0.9° |
| CAR | NAK | CAO | NAA | 180.0° | 180.0° |
| NAK | CAR | NAL | HNAL | 0.4° | 0.0° |
| CAS | CAR | NAK | CAO | 0.4° | 0.3° |
| CAR | CAS | CAQ | OAB | 180.0° | 179.8° |
| CAR | CAS | CAQ | NAM | 0.2° | 0.1° |
| CAS | CAR | NAL | HNAL | 179.6° | 179.7° |
| NAK | CAO | NAM | CAQ | 0.4° | 1.1° |
| NAK | CAO | NAM | NAA | 179.4° | 179.1° |
| NAK | CAO | NAM | HNAM | 179.6° | 179.6° |
| NAK | CAO | NAA | HNAA | 0.3° | 0.1° |
| NAK | CAO | NAA | HNAB | 179.7° | 180.0° |
| CAS | CAQ | OAB | NAM | 179.9° | 179.9° |
| CAS | CAQ | NAM | CAO | 0.0° | 0.6° |
| CAS | CAQ | NAM | HNAM | 180.0° | 180.0° |
| OAB | CAQ | NAM | CAO | 179.9° | 179.3° |
| OAB | CAQ | NAM | HNAM | 0.1° | 0.1° |
| CAQ | NAM | CAO | HNAM | 180.0° | 179.3° |
| CAQ | NAM | CAO | NAA | 179.8° | 179.8° |
| NAM | CAO | NAA | HNAA | 179.7° | 179.2° |
| NAM | CAO | NAA | HNAB | 0.3° | 0.9° |
| NAA | CAO | NAM | HNAM | 0.2° | 0.5° |
| CAO | NAA | HNAA | HNAB | 180.0° | 179.9° |
| HAF | CAF | CAD | HAD | 0.0° | 0.4° |
| HAD | CAD | CAC | HAC | 0.1° | 0.0° |
| HAC | CAC | CAE | HAE | 0.1° | 0.1° |
| HAE | CAE | CAG | HAG | 0.0° | 0.1° |
| HAI | CAI | CAJ | HAJ | 85.4° | 179.9° |
| HAI | CAI | CAJ | HAJA | 36.8° | 60.0° |
| HAIA | CAI | CAJ | HAJ | 153.8° | 60.0° |
| HAIA | CAI | CAJ | HAJA | 84.1° | 180.0° |
| HAH | CAH | NAL | HNAL | 0.6° | 0.1° |
