E81
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAS | CAR | sing | 1.43Å | 1.43Å | |
| CAR | CAO | sing | 1.51Å | 1.40Å | |
| OAG | NAF | doub | 1.22Å | 1.60Å | |
| CAP | CAO | doub | 1.38Å | 1.40Å | Aromatic |
| CAP | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| CAO | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAC | CAD | sing | 1.37Å | 1.35Å | Aromatic |
| CAC | CAB | doub | 1.34Å | 1.34Å | Aromatic |
| CAD | CAE | doub | 1.37Å | 1.36Å | Aromatic |
| CAN | CAM | doub | 1.38Å | 1.40Å | Aromatic |
| NAF | CAB | sing | 1.48Å | 1.34Å | |
| NAF | OAH | sing | 1.22Å | 1.62Å | |
| CAL | CAM | sing | 1.39Å | 1.41Å | Aromatic |
| CAL | OAK | sing | 1.36Å | 1.38Å | |
| CAB | SAA | sing | 1.71Å | 1.84Å | Aromatic |
| OAK | CAI | sing | 1.35Å | 1.38Å | |
| CAE | CAI | sing | 1.46Å | 1.35Å | |
| CAE | SAA | sing | 1.76Å | 1.67Å | Aromatic |
| CAI | OAJ | doub | 1.22Å | 1.23Å | |
| CAC | H1 | sing | 1.08Å | 1.08Å | |
| CAD | H2 | sing | 1.08Å | 1.08Å | |
| CAM | H3 | sing | 1.08Å | 1.08Å | |
| CAN | H4 | sing | 1.08Å | 1.08Å | |
| CAP | H5 | sing | 1.08Å | 1.08Å | |
| CAQ | H6 | sing | 1.08Å | 1.08Å | |
| CAR | H7 | sing | 1.09Å | 1.10Å | |
| CAR | H8 | sing | 1.09Å | 1.10Å | |
| OAS | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAS | CAR | CAO | 111.3° | 109.5° |
| OAS | CAR | H7 | 109.0° | 109.5° |
| OAS | CAR | H8 | 109.0° | 109.4° |
| CAR | OAS | H9 | 109.5° | 114.0° |
| CAR | CAO | CAP | 120.2° | 120.0° |
| CAR | CAO | CAN | 121.3° | 119.9° |
| CAO | CAR | H7 | 109.0° | 109.5° |
| CAO | CAR | H8 | 109.0° | 109.5° |
| OAG | NAF | CAB | 116.8° | 120.0° |
| OAG | NAF | OAH | 120.5° | 120.0° |
| CAO | CAP | CAQ | 124.0° | 120.1° |
| CAP | CAO | CAN | 118.4° | 120.1° |
| CAO | CAP | H5 | 118.0° | 119.9° |
| CAP | CAQ | CAL | 118.1° | 120.0° |
| CAQ | CAP | H5 | 118.0° | 120.0° |
| CAP | CAQ | H6 | 121.0° | 120.0° |
| CAO | CAN | CAM | 117.9° | 120.1° |
| CAO | CAN | H4 | 121.0° | 120.0° |
| CAQ | CAL | CAM | 118.4° | 119.9° |
| CAQ | CAL | OAK | 118.4° | 120.0° |
| CAL | CAQ | H6 | 121.0° | 120.0° |
| CAD | CAC | CAB | 113.2° | 115.1° |
| CAC | CAD | CAE | 117.1° | 113.3° |
| CAD | CAC | H1 | 123.4° | 122.4° |
| CAC | CAD | H2 | 121.5° | 123.4° |
| CAC | CAB | NAF | 119.5° | 124.5° |
| CAC | CAB | SAA | 108.5° | 111.0° |
| CAB | CAC | H1 | 123.4° | 122.4° |
| CAD | CAE | CAI | 123.5° | 125.5° |
| CAD | CAE | SAA | 110.9° | 109.1° |
| CAE | CAD | H2 | 121.4° | 123.3° |
| CAN | CAM | CAL | 123.1° | 119.9° |
| CAN | CAM | H3 | 118.4° | 120.1° |
| CAM | CAN | H4 | 121.0° | 120.0° |
| CAB | NAF | OAH | 120.8° | 120.0° |
| NAF | CAB | SAA | 131.9° | 124.5° |
| CAM | CAL | OAK | 123.1° | 120.1° |
| CAL | CAM | H3 | 118.5° | 120.0° |
| CAL | OAK | CAI | 112.1° | 118.0° |
| CAB | SAA | CAE | 90.2° | 91.6° |
| OAK | CAI | CAE | 115.2° | 120.0° |
| OAK | CAI | OAJ | 123.5° | 120.0° |
| CAI | CAE | SAA | 125.6° | 125.5° |
| CAE | CAI | OAJ | 121.1° | 120.0° |
| H7 | CAR | H8 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAS | CAR | CAO | H7 | 120.3° | 120.0° |
| OAS | CAR | CAO | H8 | 120.3° | 120.0° |
| OAS | CAR | CAO | CAP | 133.1° | 90.0° |
| OAS | CAR | CAO | CAN | 46.2° | 90.0° |
| OAS | CAR | H7 | H8 | 119.2° | 119.9° |
| CAR | CAO | CAP | CAN | 179.4° | 180.0° |
| CAR | CAO | CAP | CAQ | 178.3° | 179.7° |
| CAR | CAO | CAN | CAM | 179.5° | 180.0° |
| CAR | CAO | CAN | H4 | 0.5° | 0.0° |
| CAR | CAO | CAP | H5 | 1.7° | 0.1° |
| CAO | CAR | H7 | H8 | 119.2° | 120.0° |
| CAO | CAR | OAS | H9 | 180.0° | 180.0° |
| OAG | NAF | CAB | CAC | 0.5° | 179.8° |
| OAG | NAF | CAB | OAH | 164.5° | 180.0° |
| OAG | NAF | CAB | SAA | 176.4° | 0.1° |
| CAO | CAP | CAQ | H5 | 180.0° | 179.8° |
| CAO | CAP | CAQ | CAL | 4.0° | 0.5° |
| CAP | CAO | CAN | CAM | 1.1° | 0.0° |
| CAP | CAO | CAN | H4 | 178.9° | 179.9° |
| CAO | CAP | CAQ | H6 | 176.0° | 180.0° |
| CAP | CAO | CAR | H7 | 106.6° | 30.0° |
| CAP | CAO | CAR | H8 | 12.9° | 150.0° |
| CAQ | CAP | CAO | CAN | 2.3° | 0.2° |
| CAP | CAQ | CAL | H6 | 180.0° | 179.5° |
| CAP | CAQ | CAL | CAM | 4.4° | 0.6° |
| CAP | CAQ | CAL | OAK | 179.7° | 179.7° |
| CAO | CAN | CAM | H4 | 180.0° | 179.9° |
| CAO | CAN | CAM | CAL | 1.8° | 0.0° |
| CAO | CAN | CAM | H3 | 178.1° | 180.0° |
| CAN | CAO | CAP | H5 | 177.7° | 179.9° |
| CAN | CAO | CAR | H7 | 74.0° | 150.0° |
| CAN | CAO | CAR | H8 | 166.5° | 30.0° |
| CAQ | CAL | CAM | CAN | 3.5° | 0.3° |
| CAQ | CAL | CAM | OAK | 175.7° | 179.7° |
| CAQ | CAL | OAK | CAI | 179.4° | 103.4° |
| CAQ | CAL | CAM | H3 | 176.4° | 179.8° |
| CAL | CAQ | CAP | H5 | 176.0° | 179.7° |
| CAD | CAC | CAB | H1 | 180.0° | 179.9° |
| CAC | CAD | CAE | H2 | 180.0° | 179.9° |
| CAD | CAC | CAB | NAF | 179.9° | 179.7° |
| CAD | CAC | CAB | SAA | 2.5° | 0.0° |
| CAC | CAD | CAE | CAI | 179.7° | 180.0° |
| CAC | CAD | CAE | SAA | 2.7° | 0.1° |
| CAB | CAC | CAD | CAE | 0.0° | 0.1° |
| CAC | CAB | NAF | SAA | 177.0° | 179.7° |
| CAC | CAB | NAF | OAH | 164.0° | 0.3° |
| CAC | CAB | SAA | CAE | 3.4° | 0.0° |
| CAB | CAC | CAD | H2 | 180.0° | 180.0° |
| CAD | CAE | SAA | CAB | 3.3° | 0.1° |
| CAD | CAE | CAI | OAK | 8.0° | 179.9° |
| CAD | CAE | CAI | SAA | 177.2° | 179.9° |
| CAD | CAE | CAI | OAJ | 176.1° | 0.0° |
| CAE | CAD | CAC | H1 | 180.0° | 180.0° |
| CAN | CAM | CAL | H3 | 180.0° | 179.9° |
| CAN | CAM | CAL | OAK | 179.3° | 180.0° |
| NAF | CAB | SAA | CAE | 179.4° | 179.8° |
| NAF | CAB | CAC | H1 | 0.1° | 0.2° |
| OAH | NAF | CAB | SAA | 19.1° | 180.0° |
| CAM | CAL | OAK | CAI | 4.9° | 76.9° |
| CAL | CAM | CAN | H4 | 178.1° | 180.0° |
| CAM | CAL | CAQ | H6 | 175.6° | 180.0° |
| CAL | OAK | CAI | CAE | 72.3° | 175.1° |
| CAL | OAK | CAI | OAJ | 103.5° | 4.9° |
| OAK | CAL | CAM | H3 | 0.7° | 0.0° |
| OAK | CAL | CAQ | H6 | 0.3° | 0.2° |
| CAB | SAA | CAE | CAI | 179.2° | 180.0° |
| SAA | CAB | CAC | H1 | 177.5° | 179.9° |
| OAK | CAI | CAE | OAJ | 175.9° | 180.0° |
| OAK | CAI | CAE | SAA | 174.8° | 0.0° |
| CAI | CAE | CAD | H2 | 0.3° | 0.1° |
| SAA | CAE | CAI | OAJ | 1.1° | 179.9° |
| SAA | CAE | CAD | H2 | 177.2° | 180.0° |
| H1 | CAC | CAD | H2 | 0.0° | 0.1° |
| H3 | CAM | CAN | H4 | 1.9° | 0.1° |
| H5 | CAP | CAQ | H6 | 4.0° | 0.2° |
| H7 | CAR | OAS | H9 | 59.8° | 59.9° |
| H8 | CAR | OAS | H9 | 59.7° | 60.0° |
