2UD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | CAA | sing | 1.89Å | 1.99Å | |
| CAA | CAF | doub | 1.37Å | 1.40Å | Aromatic |
| CAA | CAB | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | CAE | sing | 1.40Å | 1.35Å | Aromatic |
| CAB | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAD | doub | 1.41Å | 1.34Å | Aromatic |
| CAE | CAI | sing | 1.46Å | 1.35Å | Aromatic |
| CAC | CAD | sing | 1.39Å | 1.33Å | Aromatic |
| CAJ | CAI | sing | 1.51Å | 1.34Å | |
| CAJ | CAK | sing | 1.51Å | 1.53Å | |
| CAD | NAG | sing | 1.38Å | 1.34Å | Aromatic |
| CAI | CAH | doub | 1.34Å | 1.33Å | Aromatic |
| SAL | CAK | doub | 1.60Å | 1.69Å | |
| CAK | CAM | sing | 1.48Å | 1.52Å | |
| NAG | CAH | sing | 1.37Å | 1.34Å | Aromatic |
| CAM | OAN | doub | 1.21Å | 1.24Å | |
| CAM | OAO | sing | 1.35Å | 1.24Å | |
| OAO | H1 | sing | 0.97Å | 0.95Å | |
| CAJ | H2 | sing | 1.09Å | 1.10Å | |
| CAJ | H3 | sing | 1.09Å | 1.10Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAB | H5 | sing | 1.08Å | 1.08Å | |
| CAC | H6 | sing | 1.08Å | 1.08Å | |
| NAG | H7 | sing | 0.97Å | 1.00Å | |
| CAH | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | CAA | CAF | 121.9° | 119.8° |
| BR | CAA | CAB | 120.7° | 119.8° |
| CAF | CAA | CAB | 117.4° | 120.4° |
| CAA | CAF | CAE | 121.3° | 119.8° |
| CAA | CAF | H4 | 119.4° | 120.1° |
| CAA | CAB | CAC | 118.9° | 120.7° |
| CAA | CAB | H5 | 120.5° | 119.6° |
| CAF | CAE | CAD | 120.3° | 119.9° |
| CAF | CAE | CAI | 133.2° | 134.0° |
| CAE | CAF | H4 | 119.3° | 120.1° |
| CAB | CAC | CAD | 121.3° | 119.8° |
| CAC | CAB | H5 | 120.6° | 119.7° |
| CAB | CAC | H6 | 119.3° | 120.1° |
| CAD | CAE | CAI | 106.5° | 106.0° |
| CAE | CAD | CAC | 120.8° | 119.3° |
| CAE | CAD | NAG | 107.9° | 107.1° |
| CAE | CAI | CAJ | 125.2° | 126.5° |
| CAE | CAI | CAH | 110.0° | 107.0° |
| CAC | CAD | NAG | 131.3° | 133.5° |
| CAD | CAC | H6 | 119.3° | 120.1° |
| CAI | CAJ | CAK | 123.9° | 109.5° |
| CAJ | CAI | CAH | 124.8° | 126.5° |
| CAI | CAJ | H2 | 105.8° | 109.5° |
| CAI | CAJ | H3 | 105.8° | 109.5° |
| CAJ | CAK | SAL | 117.7° | 120.0° |
| CAJ | CAK | CAM | 123.3° | 120.0° |
| CAK | CAJ | H2 | 105.8° | 109.5° |
| CAK | CAJ | H3 | 105.8° | 109.5° |
| CAD | NAG | CAH | 109.4° | 109.9° |
| CAD | NAG | H7 | 125.3° | 125.0° |
| CAI | CAH | NAG | 106.2° | 109.9° |
| CAI | CAH | H8 | 126.9° | 125.0° |
| SAL | CAK | CAM | 118.9° | 120.0° |
| CAK | CAM | OAN | 120.6° | 120.0° |
| CAK | CAM | OAO | 119.7° | 120.0° |
| CAH | NAG | H7 | 125.4° | 125.1° |
| NAG | CAH | H8 | 126.9° | 125.0° |
| OAN | CAM | OAO | 119.6° | 120.0° |
| CAM | OAO | H1 | 109.5° | 117.0° |
| H2 | CAJ | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | CAA | CAF | CAB | 179.8° | 179.9° |
| BR | CAA | CAF | CAE | 179.8° | 180.0° |
| BR | CAA | CAB | CAC | 179.7° | 180.0° |
| BR | CAA | CAF | H4 | 0.2° | 0.1° |
| BR | CAA | CAB | H5 | 0.3° | 0.0° |
| CAA | CAF | CAE | H4 | 180.0° | 179.9° |
| CAF | CAA | CAB | CAC | 0.1° | 0.1° |
| CAA | CAF | CAE | CAD | 0.3° | 0.0° |
| CAA | CAF | CAE | CAI | 179.2° | 179.9° |
| CAF | CAA | CAB | H5 | 179.9° | 179.9° |
| CAB | CAA | CAF | CAE | 0.0° | 0.1° |
| CAA | CAB | CAC | H5 | 180.0° | 180.0° |
| CAA | CAB | CAC | CAD | 0.0° | 0.0° |
| CAB | CAA | CAF | H4 | 180.0° | 180.0° |
| CAA | CAB | CAC | H6 | 180.0° | 179.9° |
| CAF | CAE | CAD | CAI | 179.2° | 180.0° |
| CAF | CAE | CAD | CAC | 0.4° | 0.0° |
| CAF | CAE | CAI | CAJ | 2.3° | 0.1° |
| CAF | CAE | CAD | NAG | 179.6° | 180.0° |
| CAF | CAE | CAI | CAH | 179.9° | 179.7° |
| CAB | CAC | CAD | CAE | 0.2° | 0.0° |
| CAB | CAC | CAD | H6 | 180.0° | 179.9° |
| CAB | CAC | CAD | NAG | 179.8° | 180.0° |
| CAE | CAD | CAC | NAG | 180.0° | 180.0° |
| CAD | CAE | CAI | CAJ | 178.6° | 180.0° |
| CAD | CAE | CAI | CAH | 0.8° | 0.2° |
| CAE | CAD | NAG | CAH | 0.2° | 0.3° |
| CAD | CAE | CAF | H4 | 179.7° | 180.0° |
| CAE | CAD | CAC | H6 | 179.8° | 179.9° |
| CAE | CAD | NAG | H7 | 179.8° | 180.0° |
| CAI | CAE | CAD | CAC | 179.6° | 180.0° |
| CAE | CAI | CAJ | CAH | 177.4° | 179.7° |
| CAE | CAI | CAJ | CAK | 130.2° | 85.3° |
| CAI | CAE | CAD | NAG | 0.4° | 0.0° |
| CAE | CAI | CAH | NAG | 0.9° | 0.4° |
| CAE | CAI | CAJ | H2 | 107.8° | 34.8° |
| CAE | CAI | CAJ | H3 | 8.3° | 154.7° |
| CAI | CAE | CAF | H4 | 0.8° | 0.0° |
| CAE | CAI | CAH | H8 | 179.1° | 179.8° |
| CAC | CAD | NAG | CAH | 179.9° | 179.7° |
| CAD | CAC | CAB | H5 | 180.0° | 180.0° |
| CAC | CAD | NAG | H7 | 0.1° | 0.1° |
| CAI | CAJ | CAK | H2 | 121.9° | 120.0° |
| CAI | CAJ | CAK | H3 | 122.0° | 120.0° |
| CAI | CAJ | CAK | SAL | 179.3° | 0.0° |
| CAI | CAJ | CAK | CAM | 3.8° | 180.0° |
| CAJ | CAI | CAH | NAG | 178.7° | 179.8° |
| CAI | CAJ | H2 | H3 | 113.5° | 120.0° |
| CAJ | CAI | CAH | H8 | 1.3° | 0.0° |
| CAK | CAJ | CAI | CAH | 52.3° | 95.0° |
| CAJ | CAK | SAL | CAM | 177.1° | 180.0° |
| CAJ | CAK | CAM | OAN | 2.7° | 0.0° |
| CAJ | CAK | CAM | OAO | 178.1° | 179.7° |
| CAK | CAJ | H2 | H3 | 113.5° | 120.0° |
| CAD | NAG | CAH | CAI | 0.7° | 0.4° |
| CAD | NAG | CAH | H7 | 180.0° | 179.8° |
| NAG | CAD | CAC | H6 | 0.3° | 0.1° |
| CAD | NAG | CAH | H8 | 179.3° | 179.7° |
| CAI | CAH | NAG | H8 | 180.0° | 179.8° |
| CAH | CAI | CAJ | H2 | 69.6° | 145.0° |
| CAH | CAI | CAJ | H3 | 174.3° | 25.0° |
| CAI | CAH | NAG | H7 | 179.3° | 179.8° |
| SAL | CAK | CAM | OAN | 179.6° | 180.0° |
| SAL | CAK | CAM | OAO | 1.2° | 0.3° |
| SAL | CAK | CAJ | H2 | 57.3° | 120.0° |
| SAL | CAK | CAJ | H3 | 58.8° | 120.0° |
| CAK | CAM | OAN | OAO | 179.2° | 179.7° |
| CAK | CAM | OAO | H1 | 179.2° | 179.7° |
| CAM | CAK | CAJ | H2 | 125.7° | 60.0° |
| CAM | CAK | CAJ | H3 | 118.2° | 60.0° |
| OAN | CAM | OAO | H1 | 0.0° | 0.0° |
| H5 | CAB | CAC | H6 | 0.0° | 0.1° |
| H7 | NAG | CAH | H8 | 0.7° | 0.0° |
