DDJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | CAG | sing | 1.40Å | 1.33Å | |
| OAB | CAK | sing | 1.36Å | 1.36Å | |
| OAB | CAP | sing | 1.43Å | 1.43Å | |
| OAC | CAF | sing | 1.36Å | 1.36Å | |
| OAC | CAQ | sing | 1.43Å | 1.43Å | |
| CAD | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAL | sing | 1.40Å | 1.39Å | Aromatic |
| CAE | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAH | sing | 1.40Å | 1.39Å | Aromatic |
| CAF | CAG | sing | 1.39Å | 1.39Å | Aromatic |
| CAG | CAJ | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAI | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAL | sing | 1.48Å | 1.39Å | |
| CAI | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | CAM | sing | 1.39Å | 1.39Å | Aromatic |
| CAL | CAO | doub | 1.39Å | 1.39Å | Aromatic |
| CAM | CAN | doub | 1.39Å | 1.39Å | Aromatic |
| CAM | NAR | sing | 1.40Å | 1.33Å | |
| CAN | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| NAA | HNAA | sing | 0.97Å | 1.00Å | |
| NAA | HNAB | sing | 0.97Å | 1.00Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAP | HAPA | sing | 1.09Å | 1.10Å | |
| CAP | HAPB | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| CAQ | HAQA | sing | 1.09Å | 1.10Å | |
| CAQ | HAQB | sing | 1.09Å | 1.10Å | |
| NAR | HNAR | sing | 0.97Å | 1.00Å | |
| NAR | HNAC | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAA | CAG | CAF | 120.1° | 120.0° |
| NAA | CAG | CAJ | 119.9° | 120.0° |
| CAG | NAA | HNAA | 109.5° | 120.0° |
| CAG | NAA | HNAB | 109.5° | 120.0° |
| CAK | OAB | CAP | 109.8° | 117.0° |
| OAB | CAK | CAD | 119.9° | 120.0° |
| OAB | CAK | CAM | 120.2° | 120.0° |
| OAB | CAP | HAP | 109.5° | 109.4° |
| OAB | CAP | HAPA | 109.5° | 109.4° |
| OAB | CAP | HAPB | 109.5° | 109.5° |
| CAF | OAC | CAQ | 109.4° | 117.0° |
| OAC | CAF | CAE | 120.1° | 120.0° |
| OAC | CAF | CAG | 119.7° | 120.0° |
| OAC | CAQ | HAQ | 109.5° | 109.5° |
| OAC | CAQ | HAQA | 109.5° | 109.4° |
| OAC | CAQ | HAQB | 109.5° | 109.4° |
| CAK | CAD | CAL | 120.2° | 119.9° |
| CAD | CAK | CAM | 119.9° | 120.0° |
| CAK | CAD | HAD | 119.9° | 120.1° |
| CAD | CAL | CAH | 119.8° | 120.0° |
| CAD | CAL | CAO | 119.8° | 119.9° |
| CAL | CAD | HAD | 119.9° | 120.0° |
| CAF | CAE | CAH | 120.0° | 119.9° |
| CAE | CAF | CAG | 120.2° | 120.0° |
| CAF | CAE | HAE | 120.0° | 120.1° |
| CAE | CAH | CAI | 119.7° | 119.9° |
| CAE | CAH | CAL | 120.6° | 120.0° |
| CAH | CAE | HAE | 120.0° | 120.0° |
| CAF | CAG | CAJ | 119.9° | 120.1° |
| CAG | CAJ | CAI | 119.7° | 120.1° |
| CAG | CAJ | HAJ | 120.1° | 120.0° |
| CAI | CAH | CAL | 119.7° | 120.1° |
| CAH | CAI | CAJ | 120.5° | 120.0° |
| CAH | CAI | HAI | 119.7° | 120.0° |
| CAH | CAL | CAO | 120.3° | 120.1° |
| CAJ | CAI | HAI | 119.8° | 120.0° |
| CAI | CAJ | HAJ | 120.2° | 119.9° |
| CAK | CAM | CAN | 120.0° | 120.1° |
| CAK | CAM | NAR | 120.0° | 120.0° |
| CAL | CAO | CAN | 120.1° | 120.0° |
| CAL | CAO | HAO | 120.0° | 120.0° |
| CAN | CAM | NAR | 120.0° | 120.0° |
| CAM | CAN | CAO | 120.0° | 120.1° |
| CAM | CAN | HAN | 120.0° | 120.0° |
| CAM | NAR | HNAR | 109.5° | 120.0° |
| CAM | NAR | HNAC | 109.4° | 120.0° |
| CAO | CAN | HAN | 120.0° | 119.9° |
| CAN | CAO | HAO | 120.0° | 120.0° |
| HNAA | NAA | HNAB | 109.5° | 120.1° |
| HAP | CAP | HAPA | 109.5° | 109.5° |
| HAP | CAP | HAPB | 109.5° | 109.5° |
| HAPA | CAP | HAPB | 109.5° | 109.5° |
| HAQ | CAQ | HAQA | 109.5° | 109.5° |
| HAQ | CAQ | HAQB | 109.5° | 109.5° |
| HAQA | CAQ | HAQB | 109.5° | 109.5° |
| HNAR | NAR | HNAC | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAA | CAG | CAF | OAC | 0.3° | 0.0° |
| NAA | CAG | CAF | CAE | 179.7° | 180.0° |
| NAA | CAG | CAF | CAJ | 179.7° | 180.0° |
| NAA | CAG | CAJ | CAI | 179.6° | 180.0° |
| CAG | NAA | HNAA | HNAB | 120.0° | 179.7° |
| NAA | CAG | CAJ | HAJ | 0.4° | 0.1° |
| OAB | CAK | CAD | CAM | 179.9° | 180.0° |
| OAB | CAK | CAD | CAL | 179.9° | 180.0° |
| OAB | CAK | CAM | CAN | 179.8° | 180.0° |
| OAB | CAK | CAM | NAR | 0.2° | 0.0° |
| OAB | CAK | CAD | HAD | 0.1° | 0.3° |
| CAK | OAB | CAP | HAP | 180.0° | 60.1° |
| CAK | OAB | CAP | HAPA | 60.0° | 180.0° |
| CAK | OAB | CAP | HAPB | 60.0° | 60.0° |
| CAP | OAB | CAK | CAD | 89.8° | 0.0° |
| CAP | OAB | CAK | CAM | 90.3° | 180.0° |
| OAB | CAP | HAP | HAPA | 120.0° | 119.9° |
| OAB | CAP | HAP | HAPB | 120.0° | 120.0° |
| OAB | CAP | HAPA | HAPB | 120.0° | 120.0° |
| OAC | CAF | CAE | CAG | 179.9° | 180.0° |
| OAC | CAF | CAE | CAH | 179.7° | 180.0° |
| OAC | CAF | CAG | CAJ | 179.9° | 180.0° |
| OAC | CAF | CAE | HAE | 0.3° | 0.2° |
| CAF | OAC | CAQ | HAQ | 180.0° | 60.0° |
| CAF | OAC | CAQ | HAQA | 60.0° | 60.1° |
| CAF | OAC | CAQ | HAQB | 60.0° | 180.0° |
| CAQ | OAC | CAF | CAE | 92.7° | 0.0° |
| CAQ | OAC | CAF | CAG | 87.4° | 180.0° |
| OAC | CAQ | HAQ | HAQA | 120.0° | 120.0° |
| OAC | CAQ | HAQ | HAQB | 120.0° | 120.0° |
| OAC | CAQ | HAQA | HAQB | 120.0° | 119.9° |
| CAK | CAD | CAL | HAD | 180.0° | 179.7° |
| CAK | CAD | CAL | CAH | 177.4° | 180.0° |
| CAK | CAD | CAL | CAO | 0.2° | 0.0° |
| CAD | CAK | CAM | CAN | 0.1° | 0.0° |
| CAD | CAK | CAM | NAR | 179.9° | 180.0° |
| CAD | CAL | CAH | CAE | 169.9° | 180.0° |
| CAD | CAL | CAH | CAI | 11.6° | 0.0° |
| CAD | CAL | CAH | CAO | 177.6° | 180.0° |
| CAL | CAD | CAK | CAM | 0.0° | 0.0° |
| CAD | CAL | CAO | CAN | 0.2° | 0.0° |
| CAD | CAL | CAO | HAO | 179.8° | 179.9° |
| CAF | CAE | CAH | HAE | 180.0° | 179.8° |
| CAE | CAF | CAG | CAJ | 0.0° | 0.0° |
| CAF | CAE | CAH | CAI | 0.3° | 0.0° |
| CAF | CAE | CAH | CAL | 178.2° | 180.0° |
| CAH | CAE | CAF | CAG | 0.2° | 0.0° |
| CAE | CAH | CAI | CAL | 178.5° | 180.0° |
| CAE | CAH | CAI | CAJ | 0.2° | 0.0° |
| CAE | CAH | CAL | CAO | 12.5° | 0.0° |
| CAE | CAH | CAI | HAI | 179.8° | 180.0° |
| CAF | CAG | CAJ | CAI | 0.1° | 0.0° |
| CAF | CAG | NAA | HNAA | 180.0° | 0.0° |
| CAF | CAG | NAA | HNAB | 60.0° | 179.7° |
| CAG | CAF | CAE | HAE | 179.8° | 179.8° |
| CAF | CAG | CAJ | HAJ | 179.9° | 179.9° |
| CAG | CAJ | CAI | CAH | 0.0° | 0.0° |
| CAG | CAJ | CAI | HAJ | 180.0° | 179.9° |
| CAJ | CAG | NAA | HNAA | 0.3° | 180.0° |
| CAJ | CAG | NAA | HNAB | 119.7° | 0.3° |
| CAG | CAJ | CAI | HAI | 180.0° | 180.0° |
| CAH | CAI | CAJ | HAI | 180.0° | 180.0° |
| CAI | CAH | CAL | CAO | 166.0° | 180.0° |
| CAI | CAH | CAE | HAE | 179.7° | 179.8° |
| CAH | CAI | CAJ | HAJ | 180.0° | 179.9° |
| CAL | CAH | CAI | CAJ | 178.3° | 180.0° |
| CAH | CAL | CAO | CAN | 177.4° | 180.0° |
| CAH | CAL | CAD | HAD | 2.6° | 0.3° |
| CAL | CAH | CAE | HAE | 1.8° | 0.2° |
| CAL | CAH | CAI | HAI | 1.7° | 0.0° |
| CAH | CAL | CAO | HAO | 2.6° | 0.1° |
| CAK | CAM | CAN | NAR | 180.0° | 180.0° |
| CAK | CAM | CAN | CAO | 0.0° | 0.0° |
| CAM | CAK | CAD | HAD | 179.9° | 179.7° |
| CAK | CAM | CAN | HAN | 180.0° | 179.9° |
| CAK | CAM | NAR | HNAR | 180.0° | 0.0° |
| CAK | CAM | NAR | HNAC | 60.0° | 180.0° |
| CAL | CAO | CAN | CAM | 0.1° | 0.0° |
| CAL | CAO | CAN | HAO | 180.0° | 179.9° |
| CAO | CAL | CAD | HAD | 179.8° | 179.7° |
| CAL | CAO | CAN | HAN | 179.9° | 179.9° |
| CAM | CAN | CAO | HAN | 180.0° | 179.9° |
| CAM | CAN | CAO | HAO | 179.9° | 179.9° |
| CAN | CAM | NAR | HNAR | 0.1° | 180.0° |
| CAN | CAM | NAR | HNAC | 120.0° | 0.0° |
| NAR | CAM | CAN | CAO | 179.9° | 180.0° |
| NAR | CAM | CAN | HAN | 0.1° | 0.1° |
| CAM | NAR | HNAR | HNAC | 120.0° | 180.0° |
| HAI | CAI | CAJ | HAJ | 0.0° | 0.1° |
| HAN | CAN | CAO | HAO | 0.1° | 0.1° |
| HAP | CAP | HAPA | HAPB | 120.0° | 120.1° |
| HAQ | CAQ | HAQA | HAQB | 120.0° | 120.0° |
