9DE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAO | CAP | doub | 1.38Å | 1.38Å | Aromatic |
| CAO | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAP | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| OAJ | SAH | doub | 1.42Å | 1.54Å | |
| BR | CAN | sing | 1.89Å | 1.81Å | |
| CAN | CAM | doub | 1.38Å | 1.38Å | Aromatic |
| CAK | SAH | sing | 1.76Å | 1.70Å | |
| CAK | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| SAH | NAG | sing | 1.66Å | 1.66Å | |
| SAH | OAI | doub | 1.42Å | 1.55Å | |
| NAG | CAF | sing | 1.40Å | 1.38Å | |
| CAM | CAL | sing | 1.38Å | 1.38Å | Aromatic |
| CAF | CAA | doub | 1.39Å | 1.40Å | Aromatic |
| CAF | CAE | sing | 1.39Å | 1.44Å | Aromatic |
| CAA | CAB | sing | 1.38Å | 1.38Å | Aromatic |
| CAE | CAD | doub | 1.38Å | 1.41Å | Aromatic |
| CAB | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAC | sing | 1.38Å | 1.41Å | Aromatic |
| CAC | SAR | sing | 1.76Å | 1.74Å | |
| NAU | SAR | sing | 1.66Å | 1.63Å | |
| OAT | SAR | doub | 1.42Å | 1.48Å | |
| SAR | OAS | doub | 1.42Å | 1.50Å | |
| CAA | H1 | sing | 1.08Å | 1.08Å | |
| CAB | H2 | sing | 1.08Å | 1.08Å | |
| NAU | H3 | sing | 0.97Å | 1.00Å | |
| NAU | H4 | sing | 0.97Å | 1.00Å | |
| CAD | H5 | sing | 1.08Å | 1.08Å | |
| CAE | H6 | sing | 1.08Å | 1.08Å | |
| NAG | H7 | sing | 0.97Å | 1.00Å | |
| CAL | H8 | sing | 1.08Å | 1.08Å | |
| CAM | H9 | sing | 1.08Å | 1.08Å | |
| CAO | H10 | sing | 1.08Å | 1.08Å | |
| CAP | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAP | CAO | CAN | 117.7° | 120.0° |
| CAO | CAP | CAK | 119.6° | 120.0° |
| CAP | CAO | H10 | 121.1° | 120.0° |
| CAO | CAP | H11 | 120.2° | 120.0° |
| CAO | CAN | BR | 119.5° | 120.0° |
| CAO | CAN | CAM | 123.0° | 119.9° |
| CAN | CAO | H10 | 121.2° | 120.0° |
| CAP | CAK | SAH | 119.2° | 120.0° |
| CAP | CAK | CAL | 122.5° | 120.0° |
| CAK | CAP | H11 | 120.2° | 120.0° |
| OAJ | SAH | CAK | 116.6° | 106.4° |
| OAJ | SAH | NAG | 110.4° | 106.4° |
| OAJ | SAH | OAI | 107.6° | 123.2° |
| BR | CAN | CAM | 117.5° | 120.0° |
| CAN | CAM | CAL | 119.4° | 120.0° |
| CAN | CAM | H9 | 120.3° | 120.0° |
| SAH | CAK | CAL | 118.2° | 120.0° |
| CAK | SAH | NAG | 106.0° | 107.2° |
| CAK | SAH | OAI | 103.8° | 106.4° |
| CAK | CAL | CAM | 117.8° | 120.0° |
| CAK | CAL | H8 | 121.1° | 120.0° |
| NAG | SAH | OAI | 112.4° | 106.4° |
| SAH | NAG | CAF | 121.9° | 120.0° |
| SAH | NAG | H7 | 106.2° | 120.0° |
| NAG | CAF | CAA | 116.1° | 120.1° |
| NAG | CAF | CAE | 126.4° | 120.0° |
| CAF | NAG | H7 | 106.3° | 120.0° |
| CAM | CAL | H8 | 121.1° | 120.0° |
| CAL | CAM | H9 | 120.3° | 120.0° |
| CAA | CAF | CAE | 117.5° | 119.9° |
| CAF | CAA | CAB | 121.0° | 120.0° |
| CAF | CAA | H1 | 119.5° | 120.1° |
| CAF | CAE | CAD | 120.8° | 119.9° |
| CAF | CAE | H6 | 119.6° | 120.1° |
| CAA | CAB | CAC | 122.2° | 120.1° |
| CAB | CAA | H1 | 119.5° | 120.0° |
| CAA | CAB | H2 | 118.9° | 120.0° |
| CAE | CAD | CAC | 120.0° | 120.1° |
| CAE | CAD | H5 | 120.0° | 120.0° |
| CAD | CAE | H6 | 119.6° | 120.0° |
| CAB | CAC | CAD | 118.5° | 120.1° |
| CAB | CAC | SAR | 118.0° | 119.9° |
| CAC | CAB | H2 | 118.9° | 119.9° |
| CAD | CAC | SAR | 123.4° | 120.0° |
| CAC | CAD | H5 | 120.0° | 120.0° |
| CAC | SAR | NAU | 108.6° | 107.2° |
| CAC | SAR | OAT | 107.7° | 106.4° |
| CAC | SAR | OAS | 106.2° | 106.4° |
| NAU | SAR | OAT | 111.6° | 106.4° |
| NAU | SAR | OAS | 109.5° | 106.4° |
| SAR | NAU | H3 | 109.5° | 120.0° |
| SAR | NAU | H4 | 109.4° | 120.0° |
| OAT | SAR | OAS | 112.9° | 123.2° |
| H3 | NAU | H4 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAP | CAO | CAN | H10 | 180.0° | 179.5° |
| CAO | CAP | CAK | H11 | 180.0° | 179.4° |
| CAP | CAO | CAN | BR | 179.1° | 179.7° |
| CAP | CAO | CAN | CAM | 0.5° | 0.3° |
| CAO | CAP | CAK | SAH | 178.5° | 179.8° |
| CAO | CAP | CAK | CAL | 1.5° | 0.6° |
| CAN | CAO | CAP | CAK | 1.0° | 0.6° |
| CAO | CAN | BR | CAM | 179.6° | 180.0° |
| CAO | CAN | CAM | CAL | 0.4° | 0.0° |
| CAO | CAN | CAM | H9 | 179.6° | 180.0° |
| CAN | CAO | CAP | H11 | 179.0° | 180.0° |
| CAP | CAK | SAH | OAJ | 41.5° | 28.4° |
| CAP | CAK | SAH | CAL | 177.1° | 179.7° |
| CAP | CAK | SAH | NAG | 81.8° | 85.2° |
| CAP | CAK | SAH | OAI | 159.6° | 161.3° |
| CAP | CAK | CAL | CAM | 1.4° | 0.3° |
| CAP | CAK | CAL | H8 | 178.6° | 179.7° |
| CAK | CAP | CAO | H10 | 179.0° | 180.0° |
| OAJ | SAH | CAK | NAG | 123.3° | 113.5° |
| OAJ | SAH | CAK | OAI | 118.1° | 132.9° |
| OAJ | SAH | CAK | CAL | 141.3° | 151.3° |
| OAJ | SAH | NAG | OAI | 120.1° | 132.9° |
| OAJ | SAH | NAG | CAF | 75.6° | 175.1° |
| OAJ | SAH | NAG | H7 | 162.7° | 4.8° |
| BR | CAN | CAM | CAL | 179.2° | 180.0° |
| BR | CAN | CAM | H9 | 0.8° | 0.0° |
| BR | CAN | CAO | H10 | 0.9° | 0.3° |
| CAN | CAM | CAL | CAK | 0.8° | 0.0° |
| CAN | CAM | CAL | H9 | 180.0° | 180.0° |
| CAN | CAM | CAL | H8 | 179.2° | 180.0° |
| CAM | CAN | CAO | H10 | 179.5° | 179.8° |
| CAK | SAH | NAG | OAI | 112.8° | 113.6° |
| CAK | SAH | NAG | CAF | 157.3° | 61.6° |
| SAH | CAK | CAL | CAM | 178.4° | 179.9° |
| CAK | SAH | NAG | H7 | 35.5° | 118.3° |
| SAH | CAK | CAL | H8 | 1.6° | 0.1° |
| SAH | CAK | CAP | H11 | 1.5° | 0.4° |
| CAL | CAK | SAH | NAG | 95.3° | 95.2° |
| CAL | CAK | SAH | OAI | 23.3° | 18.4° |
| CAK | CAL | CAM | H8 | 180.0° | 180.0° |
| CAK | CAL | CAM | H9 | 179.2° | 180.0° |
| CAL | CAK | CAP | H11 | 178.5° | 180.0° |
| SAH | NAG | CAF | H7 | 121.7° | 179.9° |
| SAH | NAG | CAF | CAA | 177.7° | 133.7° |
| SAH | NAG | CAF | CAE | 0.1° | 45.7° |
| OAI | SAH | NAG | CAF | 44.5° | 52.0° |
| OAI | SAH | NAG | H7 | 77.2° | 128.1° |
| NAG | CAF | CAA | CAE | 177.8° | 179.4° |
| NAG | CAF | CAA | CAB | 178.1° | 180.0° |
| NAG | CAF | CAE | CAD | 178.4° | 179.9° |
| NAG | CAF | CAA | H1 | 1.9° | 0.3° |
| NAG | CAF | CAE | H6 | 1.6° | 0.4° |
| CAF | CAA | CAB | H1 | 180.0° | 179.7° |
| CAA | CAF | CAE | CAD | 0.8° | 0.7° |
| CAF | CAA | CAB | CAC | 0.6° | 0.3° |
| CAF | CAA | CAB | H2 | 179.4° | 179.7° |
| CAA | CAF | CAE | H6 | 179.2° | 179.8° |
| CAA | CAF | NAG | H7 | 60.6° | 46.2° |
| CAE | CAF | CAA | CAB | 0.3° | 0.6° |
| CAF | CAE | CAD | H6 | 180.0° | 179.6° |
| CAF | CAE | CAD | CAC | 1.8° | 0.4° |
| CAE | CAF | CAA | H1 | 179.7° | 179.7° |
| CAF | CAE | CAD | H5 | 178.2° | 179.7° |
| CAE | CAF | NAG | H7 | 121.8° | 134.4° |
| CAA | CAB | CAC | H2 | 180.0° | 180.0° |
| CAA | CAB | CAC | CAD | 1.5° | 0.0° |
| CAA | CAB | CAC | SAR | 178.3° | 180.0° |
| CAE | CAD | CAC | CAB | 2.1° | 0.0° |
| CAE | CAD | CAC | H5 | 180.0° | 179.9° |
| CAE | CAD | CAC | SAR | 178.7° | 179.9° |
| CAB | CAC | CAD | SAR | 176.6° | 180.0° |
| CAB | CAC | SAR | NAU | 134.3° | 90.1° |
| CAB | CAC | SAR | OAT | 13.3° | 23.5° |
| CAB | CAC | SAR | OAS | 108.0° | 156.4° |
| CAC | CAB | CAA | H1 | 179.4° | 179.9° |
| CAB | CAC | CAD | H5 | 177.9° | 180.0° |
| CAD | CAC | SAR | NAU | 49.1° | 90.0° |
| CAD | CAC | SAR | OAT | 170.1° | 156.5° |
| CAD | CAC | SAR | OAS | 68.6° | 23.5° |
| CAD | CAC | CAB | H2 | 178.5° | 180.0° |
| CAC | CAD | CAE | H6 | 178.2° | 180.0° |
| CAC | SAR | NAU | OAT | 118.6° | 113.6° |
| CAC | SAR | NAU | OAS | 115.6° | 113.5° |
| CAC | SAR | OAT | OAS | 117.0° | 123.0° |
| SAR | CAC | CAB | H2 | 1.7° | 0.0° |
| CAC | SAR | NAU | H3 | 180.0° | 150.0° |
| CAC | SAR | NAU | H4 | 60.0° | 30.1° |
| SAR | CAC | CAD | H5 | 1.3° | 0.0° |
| NAU | SAR | OAT | OAS | 123.9° | 122.9° |
| SAR | NAU | H3 | H4 | 120.0° | 180.0° |
| OAT | SAR | NAU | H3 | 61.4° | 96.4° |
| OAT | SAR | NAU | H4 | 58.6° | 83.5° |
| OAS | SAR | NAU | H3 | 64.4° | 36.5° |
| OAS | SAR | NAU | H4 | 175.6° | 143.6° |
| H1 | CAA | CAB | H2 | 0.6° | 0.1° |
| H5 | CAD | CAE | H6 | 1.8° | 0.1° |
| H8 | CAL | CAM | H9 | 0.8° | 0.0° |
| H10 | CAO | CAP | H11 | 1.0° | 0.6° |
