15E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAC | doub | 1.38Å | 1.37Å | Aromatic |
| CAB | CAA | sing | 1.38Å | 1.38Å | Aromatic |
| BR | CAA | sing | 1.89Å | 1.94Å | |
| CAC | CAD | sing | 1.39Å | 1.41Å | Aromatic |
| CAA | CAF | doub | 1.39Å | 1.40Å | Aromatic |
| CAD | NAG | sing | 1.40Å | 1.41Å | |
| CAD | CAE | doub | 1.39Å | 1.39Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| NAG | CAH | sing | 1.34Å | 1.43Å | |
| CAE | CAJ | sing | 1.51Å | 1.43Å | |
| CAH | OAM | doub | 1.22Å | 1.26Å | |
| CAH | NAI | sing | 1.35Å | 1.36Å | |
| NAI | CAJ | sing | 1.47Å | 1.53Å | |
| NAI | CAL | sing | 1.46Å | 1.47Å | |
| NAG | H1 | sing | 0.97Å | 1.00Å | |
| CAC | H2 | sing | 1.08Å | 1.08Å | |
| CAB | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAJ | H5 | sing | 1.09Å | 1.10Å | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CAL | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAB | CAA | 120.2° | 120.3° |
| CAB | CAC | CAD | 121.0° | 119.8° |
| CAB | CAC | H2 | 119.5° | 120.0° |
| CAC | CAB | H3 | 119.9° | 119.9° |
| CAB | CAA | BR | 119.9° | 120.0° |
| CAB | CAA | CAF | 119.4° | 120.0° |
| CAA | CAB | H3 | 119.9° | 119.8° |
| BR | CAA | CAF | 120.6° | 120.0° |
| CAC | CAD | NAG | 121.0° | 120.7° |
| CAC | CAD | CAE | 119.5° | 119.5° |
| CAD | CAC | H2 | 119.5° | 120.1° |
| CAA | CAF | CAE | 121.2° | 119.7° |
| CAA | CAF | H4 | 119.4° | 120.1° |
| NAG | CAD | CAE | 119.5° | 119.9° |
| CAD | NAG | CAH | 121.4° | 122.9° |
| CAD | NAG | H1 | 119.3° | 118.5° |
| CAD | CAE | CAF | 118.5° | 120.7° |
| CAD | CAE | CAJ | 117.9° | 118.0° |
| CAF | CAE | CAJ | 123.5° | 121.3° |
| CAE | CAF | H4 | 119.4° | 120.2° |
| NAG | CAH | OAM | 121.3° | 118.4° |
| NAG | CAH | NAI | 115.7° | 123.1° |
| CAH | NAG | H1 | 119.3° | 118.6° |
| CAE | CAJ | NAI | 113.9° | 116.9° |
| CAE | CAJ | H5 | 108.4° | 107.9° |
| CAE | CAJ | H6 | 108.4° | 107.9° |
| OAM | CAH | NAI | 123.0° | 118.5° |
| CAH | NAI | CAJ | 120.5° | 119.2° |
| CAH | NAI | CAL | 121.5° | 120.4° |
| CAJ | NAI | CAL | 116.4° | 120.5° |
| NAI | CAJ | H5 | 108.4° | 108.1° |
| NAI | CAJ | H6 | 108.4° | 107.8° |
| NAI | CAL | H7 | 109.5° | 109.5° |
| NAI | CAL | H8 | 109.5° | 109.4° |
| NAI | CAL | H9 | 109.5° | 109.4° |
| H5 | CAJ | H6 | 109.4° | 107.8° |
| H7 | CAL | H8 | 109.5° | 109.5° |
| H7 | CAL | H9 | 109.5° | 109.5° |
| H8 | CAL | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAB | CAA | H3 | 180.0° | 180.0° |
| CAC | CAB | CAA | BR | 177.1° | 180.0° |
| CAB | CAC | CAD | H2 | 180.0° | 180.0° |
| CAC | CAB | CAA | CAF | 2.3° | 0.0° |
| CAB | CAC | CAD | NAG | 178.7° | 180.0° |
| CAB | CAC | CAD | CAE | 1.1° | 0.0° |
| CAB | CAA | BR | CAF | 174.7° | 180.0° |
| CAA | CAB | CAC | CAD | 0.6° | 0.0° |
| CAB | CAA | CAF | CAE | 4.9° | 0.0° |
| CAA | CAB | CAC | H2 | 179.4° | 180.0° |
| CAB | CAA | CAF | H4 | 175.1° | 180.0° |
| BR | CAA | CAF | CAE | 179.6° | 180.0° |
| BR | CAA | CAB | H3 | 2.9° | 0.0° |
| BR | CAA | CAF | H4 | 0.3° | 0.0° |
| CAC | CAD | NAG | CAE | 179.8° | 180.0° |
| CAC | CAD | CAE | CAF | 1.4° | 0.0° |
| CAC | CAD | NAG | CAH | 156.8° | 180.0° |
| CAC | CAD | CAE | CAJ | 177.0° | 180.0° |
| CAC | CAD | NAG | H1 | 23.2° | 0.0° |
| CAD | CAC | CAB | H3 | 179.4° | 180.0° |
| CAA | CAF | CAE | CAD | 4.4° | 0.0° |
| CAA | CAF | CAE | H4 | 180.0° | 180.0° |
| CAA | CAF | CAE | CAJ | 179.8° | 180.0° |
| CAF | CAA | CAB | H3 | 177.6° | 179.9° |
| NAG | CAD | CAE | CAF | 178.8° | 180.0° |
| CAD | NAG | CAH | H1 | 180.0° | 180.0° |
| NAG | CAD | CAE | CAJ | 3.2° | 0.0° |
| CAD | NAG | CAH | OAM | 162.2° | 179.9° |
| CAD | NAG | CAH | NAI | 19.1° | 0.3° |
| NAG | CAD | CAC | H2 | 1.2° | 0.0° |
| CAD | CAE | CAF | CAJ | 175.4° | 180.0° |
| CAE | CAD | NAG | CAH | 23.0° | 0.1° |
| CAD | CAE | CAJ | NAI | 28.8° | 0.2° |
| CAE | CAD | NAG | H1 | 157.0° | 180.0° |
| CAE | CAD | CAC | H2 | 179.0° | 180.0° |
| CAD | CAE | CAF | H4 | 175.6° | 180.0° |
| CAD | CAE | CAJ | H5 | 149.4° | 121.8° |
| CAD | CAE | CAJ | H6 | 91.9° | 121.9° |
| CAF | CAE | CAJ | NAI | 155.8° | 179.8° |
| CAF | CAE | CAJ | H5 | 35.2° | 58.1° |
| CAF | CAE | CAJ | H6 | 83.5° | 58.2° |
| NAG | CAH | OAM | NAI | 178.6° | 179.8° |
| NAG | CAH | NAI | CAJ | 9.0° | 0.4° |
| NAG | CAH | NAI | CAL | 174.3° | 179.7° |
| CAE | CAJ | NAI | CAH | 32.9° | 0.4° |
| CAE | CAJ | NAI | H5 | 120.7° | 122.0° |
| CAE | CAJ | NAI | H6 | 120.7° | 121.7° |
| CAE | CAJ | NAI | CAL | 161.2° | 179.7° |
| CAJ | CAE | CAF | H4 | 0.2° | 0.0° |
| CAE | CAJ | H5 | H6 | 118.0° | 116.4° |
| OAM | CAH | NAI | CAJ | 169.7° | 179.8° |
| OAM | CAH | NAI | CAL | 4.4° | 0.1° |
| OAM | CAH | NAG | H1 | 17.8° | 0.0° |
| CAH | NAI | CAJ | CAL | 166.0° | 179.9° |
| NAI | CAH | NAG | H1 | 160.9° | 179.8° |
| CAH | NAI | CAJ | H5 | 153.5° | 121.6° |
| CAH | NAI | CAJ | H6 | 87.8° | 122.1° |
| CAH | NAI | CAL | H7 | 180.0° | 0.1° |
| CAH | NAI | CAL | H8 | 60.0° | 120.1° |
| CAH | NAI | CAL | H9 | 60.0° | 120.0° |
| NAI | CAJ | H5 | H6 | 118.0° | 116.3° |
| CAJ | NAI | CAL | H7 | 14.2° | 179.8° |
| CAJ | NAI | CAL | H8 | 105.8° | 59.8° |
| CAJ | NAI | CAL | H9 | 134.2° | 60.2° |
| CAL | NAI | CAJ | H5 | 40.5° | 58.3° |
| CAL | NAI | CAJ | H6 | 78.2° | 58.0° |
| NAI | CAL | H7 | H8 | 120.0° | 120.0° |
| NAI | CAL | H7 | H9 | 120.0° | 120.0° |
| NAI | CAL | H8 | H9 | 120.0° | 119.9° |
| H2 | CAC | CAB | H3 | 0.5° | 0.1° |
| H7 | CAL | H8 | H9 | 120.0° | 120.0° |
