2XE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SAH | CAM | sing | 1.76Å | 1.84Å | |
| CAL | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | CAN | sing | 1.39Å | 1.38Å | Aromatic |
| CAK | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| CAN | CAO | doub | 1.38Å | 1.43Å | Aromatic |
| CAI | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | BR | sing | 1.89Å | 1.69Å | |
| SAH | H1 | sing | 1.34Å | 1.30Å | |
| CAK | H2 | sing | 1.08Å | 1.08Å | |
| CAL | H3 | sing | 1.08Å | 1.08Å | |
| CAN | H4 | sing | 1.08Å | 1.08Å | |
| CAO | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| SAH | CAM | CAL | 119.1° | 120.1° |
| SAH | CAM | CAN | 122.5° | 120.1° |
| CAM | SAH | H1 | 102.0° | 103.0° |
| CAM | CAL | CAK | 121.3° | 119.9° |
| CAL | CAM | CAN | 118.4° | 119.8° |
| CAM | CAL | H3 | 119.4° | 120.0° |
| CAL | CAK | CAI | 121.3° | 120.1° |
| CAL | CAK | H2 | 119.3° | 119.9° |
| CAK | CAL | H3 | 119.4° | 120.1° |
| CAM | CAN | CAO | 120.8° | 119.9° |
| CAM | CAN | H4 | 119.6° | 120.0° |
| CAK | CAI | CAO | 117.5° | 120.1° |
| CAK | CAI | BR | 119.6° | 120.0° |
| CAI | CAK | H2 | 119.3° | 119.9° |
| CAN | CAO | CAI | 120.7° | 120.1° |
| CAO | CAN | H4 | 119.6° | 120.1° |
| CAN | CAO | H5 | 119.6° | 119.9° |
| CAO | CAI | BR | 122.8° | 120.0° |
| CAI | CAO | H5 | 119.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SAH | CAM | CAL | CAN | 178.7° | 179.9° |
| SAH | CAM | CAL | CAK | 178.2° | 180.0° |
| SAH | CAM | CAN | CAO | 178.6° | 180.0° |
| SAH | CAM | CAL | H3 | 1.8° | 0.0° |
| SAH | CAM | CAN | H4 | 1.4° | 0.0° |
| CAM | CAL | CAK | H3 | 180.0° | 180.0° |
| CAM | CAL | CAK | CAI | 0.7° | 0.0° |
| CAL | CAM | CAN | CAO | 0.1° | 0.0° |
| CAL | CAM | SAH | H1 | 180.0° | 90.0° |
| CAM | CAL | CAK | H2 | 179.3° | 180.0° |
| CAL | CAM | CAN | H4 | 179.9° | 180.0° |
| CAK | CAL | CAM | CAN | 0.5° | 0.0° |
| CAL | CAK | CAI | H2 | 180.0° | 180.0° |
| CAL | CAK | CAI | CAO | 0.4° | 0.0° |
| CAL | CAK | CAI | BR | 179.4° | 179.7° |
| CAM | CAN | CAO | H4 | 180.0° | 180.0° |
| CAM | CAN | CAO | CAI | 0.2° | 0.0° |
| CAN | CAM | SAH | H1 | 1.4° | 90.0° |
| CAN | CAM | CAL | H3 | 179.5° | 180.0° |
| CAM | CAN | CAO | H5 | 179.8° | 179.7° |
| CAK | CAI | CAO | CAN | 0.0° | 0.0° |
| CAK | CAI | CAO | BR | 179.0° | 179.8° |
| CAI | CAK | CAL | H3 | 179.3° | 180.0° |
| CAK | CAI | CAO | H5 | 180.0° | 179.7° |
| CAN | CAO | CAI | H5 | 180.0° | 179.7° |
| CAN | CAO | CAI | BR | 178.9° | 179.7° |
| CAO | CAI | CAK | H2 | 179.6° | 180.0° |
| CAI | CAO | CAN | H4 | 179.8° | 180.0° |
| BR | CAI | CAK | H2 | 0.6° | 0.2° |
| BR | CAI | CAO | H5 | 1.1° | 0.1° |
| H2 | CAK | CAL | H3 | 0.7° | 0.0° |
| H4 | CAN | CAO | H5 | 0.2° | 0.3° |
