B8E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAQ | CAN | doub | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAP | sing | 1.38Å | 1.45Å | Aromatic |
| CAN | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAP | CAO | doub | 1.38Å | 1.44Å | Aromatic |
| CAM | CAL | doub | 1.40Å | 1.49Å | Aromatic |
| CAO | CAL | sing | 1.40Å | 1.42Å | Aromatic |
| CAL | CAK | sing | 1.48Å | 1.38Å | |
| CAK | SAI | sing | 1.76Å | 1.75Å | Aromatic |
| CAK | NAJ | doub | 1.30Å | 1.39Å | Aromatic |
| SAI | CAH | sing | 1.76Å | 1.74Å | Aromatic |
| NAJ | CAG | sing | 1.31Å | 1.32Å | Aromatic |
| CAG | CAH | doub | 1.34Å | 1.37Å | Aromatic |
| CAG | CAF | sing | 1.51Å | 1.56Å | |
| CAH | CAB | sing | 1.51Å | 1.53Å | |
| CAF | CAE | sing | 1.51Å | 1.59Å | |
| OAD | CAC | sing | 1.45Å | 1.47Å | |
| OAD | CAE | sing | 1.34Å | 1.45Å | |
| CAE | OAA | doub | 1.21Å | 1.31Å | |
| CAC | H1 | sing | 1.09Å | 1.10Å | |
| CAC | H2 | sing | 1.09Å | 1.10Å | |
| CAC | H3 | sing | 1.09Å | 1.10Å | |
| CAF | H4 | sing | 1.09Å | 1.10Å | |
| CAF | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| CAB | H8 | sing | 1.09Å | 1.10Å | |
| CAM | H9 | sing | 1.08Å | 1.08Å | |
| CAN | H10 | sing | 1.08Å | 1.08Å | |
| CAQ | H11 | sing | 1.08Å | 1.08Å | |
| CAP | H12 | sing | 1.08Å | 1.08Å | |
| CAO | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAN | CAQ | CAP | 122.8° | 120.3° |
| CAQ | CAN | CAM | 113.9° | 120.2° |
| CAQ | CAN | H10 | 123.0° | 119.9° |
| CAN | CAQ | H11 | 118.6° | 119.8° |
| CAQ | CAP | CAO | 123.7° | 120.1° |
| CAP | CAQ | H11 | 118.6° | 119.9° |
| CAQ | CAP | H12 | 118.2° | 120.0° |
| CAN | CAM | CAL | 125.4° | 119.8° |
| CAN | CAM | H9 | 117.3° | 120.1° |
| CAM | CAN | H10 | 123.0° | 119.9° |
| CAP | CAO | CAL | 114.6° | 119.9° |
| CAO | CAP | H12 | 118.2° | 119.9° |
| CAP | CAO | H13 | 122.7° | 120.1° |
| CAM | CAL | CAO | 119.7° | 119.7° |
| CAM | CAL | CAK | 119.5° | 120.1° |
| CAL | CAM | H9 | 117.3° | 120.1° |
| CAO | CAL | CAK | 120.8° | 120.2° |
| CAL | CAO | H13 | 122.7° | 120.0° |
| CAL | CAK | SAI | 130.6° | 125.5° |
| CAL | CAK | NAJ | 122.2° | 125.5° |
| SAI | CAK | NAJ | 107.1° | 109.1° |
| CAK | SAI | CAH | 92.2° | 89.8° |
| CAK | NAJ | CAG | 116.5° | 117.0° |
| SAI | CAH | CAG | 109.5° | 108.2° |
| SAI | CAH | CAB | 124.2° | 125.8° |
| NAJ | CAG | CAH | 114.6° | 115.8° |
| NAJ | CAG | CAF | 116.0° | 122.1° |
| CAH | CAG | CAF | 129.4° | 122.1° |
| CAG | CAH | CAB | 126.3° | 125.9° |
| CAG | CAF | CAE | 117.6° | 109.5° |
| CAG | CAF | H4 | 107.4° | 109.5° |
| CAG | CAF | H5 | 107.4° | 109.4° |
| CAH | CAB | H6 | 109.5° | 109.4° |
| CAH | CAB | H7 | 109.5° | 109.5° |
| CAH | CAB | H8 | 109.5° | 109.4° |
| CAF | CAE | OAD | 108.9° | 120.0° |
| CAF | CAE | OAA | 122.3° | 120.0° |
| CAE | CAF | H4 | 107.4° | 109.5° |
| CAE | CAF | H5 | 107.4° | 109.4° |
| CAC | OAD | CAE | 122.9° | 117.1° |
| OAD | CAC | H1 | 109.5° | 109.5° |
| OAD | CAC | H2 | 109.4° | 109.5° |
| OAD | CAC | H3 | 109.5° | 109.5° |
| OAD | CAE | OAA | 128.7° | 119.9° |
| H1 | CAC | H2 | 109.5° | 109.5° |
| H1 | CAC | H3 | 109.4° | 109.4° |
| H2 | CAC | H3 | 109.5° | 109.4° |
| H4 | CAF | H5 | 109.4° | 109.4° |
| H6 | CAB | H7 | 109.4° | 109.5° |
| H6 | CAB | H8 | 109.5° | 109.5° |
| H7 | CAB | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAN | CAQ | CAP | H11 | 180.0° | 180.0° |
| CAQ | CAN | CAM | H10 | 180.0° | 180.0° |
| CAN | CAQ | CAP | CAO | 1.1° | 0.3° |
| CAQ | CAN | CAM | CAL | 0.3° | 0.0° |
| CAQ | CAN | CAM | H9 | 179.7° | 180.0° |
| CAN | CAQ | CAP | H12 | 178.9° | 180.0° |
| CAP | CAQ | CAN | CAM | 0.1° | 0.0° |
| CAQ | CAP | CAO | H12 | 180.0° | 179.7° |
| CAQ | CAP | CAO | CAL | 2.1° | 0.6° |
| CAP | CAQ | CAN | H10 | 179.9° | 179.9° |
| CAQ | CAP | CAO | H13 | 177.9° | 180.0° |
| CAN | CAM | CAL | H9 | 180.0° | 179.9° |
| CAN | CAM | CAL | CAO | 1.5° | 0.3° |
| CAN | CAM | CAL | CAK | 178.8° | 180.0° |
| CAM | CAN | CAQ | H11 | 179.9° | 180.0° |
| CAP | CAO | CAL | CAM | 2.2° | 0.6° |
| CAP | CAO | CAL | H13 | 180.0° | 179.4° |
| CAP | CAO | CAL | CAK | 178.1° | 179.7° |
| CAO | CAP | CAQ | H11 | 178.9° | 179.7° |
| CAM | CAL | CAO | CAK | 179.7° | 179.7° |
| CAM | CAL | CAK | SAI | 167.2° | 0.1° |
| CAM | CAL | CAK | NAJ | 13.4° | 179.6° |
| CAL | CAM | CAN | H10 | 179.7° | 179.9° |
| CAM | CAL | CAO | H13 | 177.8° | 180.0° |
| CAO | CAL | CAK | SAI | 12.5° | 179.7° |
| CAO | CAL | CAK | NAJ | 166.9° | 0.1° |
| CAO | CAL | CAM | H9 | 178.5° | 179.8° |
| CAL | CAO | CAP | H12 | 177.9° | 179.7° |
| CAL | CAK | SAI | NAJ | 179.4° | 179.6° |
| CAL | CAK | SAI | CAH | 179.3° | 180.0° |
| CAL | CAK | NAJ | CAG | 180.0° | 179.9° |
| CAK | CAL | CAM | H9 | 1.2° | 0.0° |
| CAK | CAL | CAO | H13 | 1.9° | 0.3° |
| SAI | CAK | NAJ | CAG | 0.5° | 0.3° |
| CAK | SAI | CAH | CAG | 1.8° | 0.4° |
| CAK | SAI | CAH | CAB | 179.9° | 179.6° |
| NAJ | CAK | SAI | CAH | 1.3° | 0.4° |
| CAK | NAJ | CAG | CAH | 0.9° | 0.0° |
| CAK | NAJ | CAG | CAF | 178.8° | 179.7° |
| SAI | CAH | CAG | NAJ | 1.9° | 0.3° |
| SAI | CAH | CAG | CAB | 178.2° | 180.0° |
| SAI | CAH | CAG | CAF | 177.7° | 180.0° |
| SAI | CAH | CAB | H6 | 0.0° | 90.0° |
| SAI | CAH | CAB | H7 | 120.0° | 30.0° |
| SAI | CAH | CAB | H8 | 120.0° | 150.0° |
| NAJ | CAG | CAH | CAF | 179.6° | 179.7° |
| NAJ | CAG | CAH | CAB | 179.9° | 179.7° |
| NAJ | CAG | CAF | CAE | 68.9° | 89.7° |
| NAJ | CAG | CAF | H4 | 169.9° | 150.3° |
| NAJ | CAG | CAF | H5 | 52.3° | 30.3° |
| CAH | CAG | CAF | CAE | 110.7° | 90.0° |
| CAH | CAG | CAF | H4 | 10.5° | 30.0° |
| CAH | CAG | CAF | H5 | 128.1° | 150.0° |
| CAG | CAH | CAB | H6 | 178.0° | 90.0° |
| CAG | CAH | CAB | H7 | 62.1° | 150.0° |
| CAG | CAH | CAB | H8 | 57.9° | 30.0° |
| CAF | CAG | CAH | CAB | 0.5° | 0.0° |
| CAG | CAF | CAE | H4 | 121.2° | 120.1° |
| CAG | CAF | CAE | H5 | 121.2° | 120.0° |
| CAG | CAF | CAE | OAD | 127.3° | 180.0° |
| CAG | CAF | CAE | OAA | 56.2° | 0.1° |
| CAG | CAF | H4 | H5 | 116.3° | 120.0° |
| CAH | CAB | H6 | H7 | 120.0° | 120.0° |
| CAH | CAB | H6 | H8 | 120.0° | 119.9° |
| CAH | CAB | H7 | H8 | 120.0° | 120.0° |
| CAF | CAE | OAD | CAC | 135.7° | 179.9° |
| CAF | CAE | OAD | OAA | 176.1° | 179.9° |
| CAE | CAF | H4 | H5 | 116.3° | 120.0° |
| CAC | OAD | CAE | OAA | 48.2° | 0.0° |
| OAD | CAC | H1 | H2 | 120.0° | 120.1° |
| OAD | CAC | H1 | H3 | 120.0° | 120.0° |
| OAD | CAC | H2 | H3 | 120.0° | 120.0° |
| CAE | OAD | CAC | H1 | 180.0° | 180.0° |
| CAE | OAD | CAC | H2 | 60.0° | 60.0° |
| CAE | OAD | CAC | H3 | 60.0° | 60.0° |
| OAD | CAE | CAF | H4 | 111.5° | 59.9° |
| OAD | CAE | CAF | H5 | 6.1° | 60.0° |
| OAA | CAE | CAF | H4 | 64.9° | 120.0° |
| OAA | CAE | CAF | H5 | 177.4° | 120.0° |
| H1 | CAC | H2 | H3 | 120.0° | 119.9° |
| H6 | CAB | H7 | H8 | 120.0° | 120.0° |
| H9 | CAM | CAN | H10 | 0.3° | 0.0° |
| H10 | CAN | CAQ | H11 | 0.1° | 0.1° |
| H11 | CAQ | CAP | H12 | 1.1° | 0.0° |
| H12 | CAP | CAO | H13 | 2.1° | 0.3° |
