A0R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAM | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAL | CAN | sing | 1.39Å | 1.39Å | Aromatic |
| CAO | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | OAS | sing | 1.43Å | 1.44Å | |
| CAN | OAS | sing | 1.36Å | 1.37Å | |
| CAN | CAK | doub | 1.40Å | 1.40Å | Aromatic |
| CAP | CAK | sing | 1.40Å | 1.39Å | Aromatic |
| CAK | CAI | sing | 1.47Å | 1.40Å | |
| CAI | CAH | doub | 1.35Å | 1.53Å | |
| CAH | CAG | sing | 1.46Å | 1.54Å | |
| CAG | OAJ | doub | 1.22Å | 1.23Å | |
| CAG | CAA | sing | 1.47Å | 1.40Å | |
| CAB | CAA | doub | 1.40Å | 1.39Å | Aromatic |
| CAB | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | CAC | sing | 1.40Å | 1.40Å | Aromatic |
| CAD | CAF | doub | 1.39Å | 1.40Å | Aromatic |
| CAC | OAQ | sing | 1.36Å | 1.36Å | |
| CAC | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAE | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | OAR | sing | 1.36Å | 1.36Å | |
| CAT | H1 | sing | 1.09Å | 1.10Å | |
| CAT | H2 | sing | 1.09Å | 1.10Å | |
| CAT | H3 | sing | 1.09Å | 1.10Å | |
| CAL | H4 | sing | 1.08Å | 1.08Å | |
| CAM | H5 | sing | 1.08Å | 1.08Å | |
| CAO | H6 | sing | 1.08Å | 1.08Å | |
| CAP | H7 | sing | 1.08Å | 1.08Å | |
| CAI | H8 | sing | 1.08Å | 1.08Å | |
| CAH | H10 | sing | 1.08Å | 1.08Å | |
| CAB | H12 | sing | 1.08Å | 1.08Å | |
| CAD | H13 | sing | 1.08Å | 1.08Å | |
| OAR | H14 | sing | 0.97Å | 0.95Å | |
| CAE | H15 | sing | 1.08Å | 1.08Å | |
| OAQ | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | CAM | CAO | 119.7° | 120.4° |
| CAM | CAL | CAN | 119.9° | 120.1° |
| CAM | CAL | H4 | 120.0° | 119.9° |
| CAL | CAM | H5 | 120.2° | 119.8° |
| CAM | CAO | CAP | 120.2° | 120.3° |
| CAO | CAM | H5 | 120.1° | 119.8° |
| CAM | CAO | H6 | 119.9° | 119.8° |
| CAL | CAN | OAS | 122.8° | 120.2° |
| CAL | CAN | CAK | 120.7° | 119.7° |
| CAN | CAL | H4 | 120.1° | 120.0° |
| CAO | CAP | CAK | 120.6° | 119.9° |
| CAP | CAO | H6 | 119.9° | 119.9° |
| CAO | CAP | H7 | 119.7° | 120.0° |
| CAT | OAS | CAN | 112.1° | 116.9° |
| OAS | CAT | H1 | 109.5° | 109.4° |
| OAS | CAT | H2 | 109.5° | 109.5° |
| OAS | CAT | H3 | 109.5° | 109.5° |
| OAS | CAN | CAK | 116.5° | 120.1° |
| CAN | CAK | CAP | 118.9° | 119.6° |
| CAN | CAK | CAI | 120.1° | 120.2° |
| CAP | CAK | CAI | 121.0° | 120.2° |
| CAK | CAP | H7 | 119.7° | 120.1° |
| CAK | CAI | CAH | 119.1° | 120.0° |
| CAK | CAI | H8 | 120.5° | 120.0° |
| CAI | CAH | CAG | 112.1° | 120.0° |
| CAH | CAI | H8 | 120.5° | 119.9° |
| CAI | CAH | H10 | 124.0° | 120.0° |
| CAH | CAG | OAJ | 120.0° | 120.0° |
| CAH | CAG | CAA | 118.6° | 120.0° |
| CAG | CAH | H10 | 123.9° | 120.0° |
| OAJ | CAG | CAA | 121.3° | 120.0° |
| CAG | CAA | CAB | 121.4° | 120.1° |
| CAG | CAA | CAC | 120.0° | 120.1° |
| CAA | CAB | CAD | 119.7° | 119.9° |
| CAB | CAA | CAC | 118.7° | 119.7° |
| CAA | CAB | H12 | 120.2° | 120.0° |
| CAB | CAD | CAF | 120.8° | 120.3° |
| CAD | CAB | H12 | 120.1° | 120.1° |
| CAB | CAD | H13 | 119.6° | 119.8° |
| CAA | CAC | OAQ | 117.5° | 120.1° |
| CAA | CAC | CAE | 122.1° | 119.8° |
| CAD | CAF | CAE | 120.1° | 120.3° |
| CAD | CAF | OAR | 120.6° | 119.9° |
| CAF | CAD | H13 | 119.6° | 119.9° |
| OAQ | CAC | CAE | 120.4° | 120.1° |
| CAC | OAQ | H16 | 109.5° | 114.0° |
| CAC | CAE | CAF | 118.7° | 120.0° |
| CAC | CAE | H15 | 120.7° | 120.0° |
| CAE | CAF | OAR | 119.3° | 119.8° |
| CAF | CAE | H15 | 120.6° | 120.0° |
| CAF | OAR | H14 | 109.5° | 114.0° |
| H1 | CAT | H2 | 109.5° | 109.5° |
| H1 | CAT | H3 | 109.5° | 109.5° |
| H2 | CAT | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAL | CAM | CAO | H5 | 180.0° | 180.0° |
| CAM | CAL | CAN | H4 | 180.0° | 180.0° |
| CAL | CAM | CAO | CAP | 0.1° | 0.1° |
| CAM | CAL | CAN | OAS | 180.0° | 180.0° |
| CAM | CAL | CAN | CAK | 0.4° | 0.3° |
| CAL | CAM | CAO | H6 | 179.9° | 180.0° |
| CAO | CAM | CAL | CAN | 0.0° | 0.0° |
| CAM | CAO | CAP | H6 | 180.0° | 180.0° |
| CAM | CAO | CAP | CAK | 0.3° | 0.2° |
| CAO | CAM | CAL | H4 | 180.0° | 180.0° |
| CAM | CAO | CAP | H7 | 179.7° | 180.0° |
| CAL | CAN | OAS | CAT | 1.3° | 0.3° |
| CAL | CAN | OAS | CAK | 179.6° | 179.6° |
| CAL | CAN | CAK | CAP | 0.8° | 0.6° |
| CAL | CAN | CAK | CAI | 178.9° | 179.7° |
| CAN | CAL | CAM | H5 | 180.0° | 179.9° |
| CAO | CAP | CAK | CAN | 0.8° | 0.6° |
| CAO | CAP | CAK | H7 | 180.0° | 179.7° |
| CAO | CAP | CAK | CAI | 178.9° | 179.8° |
| CAP | CAO | CAM | H5 | 179.9° | 180.0° |
| CAT | OAS | CAN | CAK | 178.3° | 180.0° |
| OAS | CAT | H1 | H2 | 120.0° | 120.0° |
| OAS | CAT | H1 | H3 | 120.0° | 120.0° |
| OAS | CAT | H2 | H3 | 120.0° | 120.0° |
| OAS | CAN | CAK | CAP | 179.6° | 179.7° |
| OAS | CAN | CAK | CAI | 1.5° | 0.1° |
| CAN | OAS | CAT | H1 | 180.0° | 180.0° |
| CAN | OAS | CAT | H2 | 60.0° | 60.1° |
| CAN | OAS | CAT | H3 | 60.0° | 60.0° |
| OAS | CAN | CAL | H4 | 0.0° | 0.0° |
| CAN | CAK | CAP | CAI | 178.1° | 179.7° |
| CAN | CAK | CAI | CAH | 140.1° | 179.9° |
| CAK | CAN | CAL | H4 | 179.5° | 179.7° |
| CAN | CAK | CAP | H7 | 179.2° | 179.7° |
| CAN | CAK | CAI | H8 | 39.9° | 0.0° |
| CAP | CAK | CAI | CAH | 41.8° | 0.3° |
| CAK | CAP | CAO | H6 | 179.7° | 179.7° |
| CAP | CAK | CAI | H8 | 138.1° | 179.7° |
| CAK | CAI | CAH | H8 | 180.0° | 180.0° |
| CAK | CAI | CAH | CAG | 177.9° | 180.0° |
| CAI | CAK | CAP | H7 | 1.1° | 0.0° |
| CAK | CAI | CAH | H10 | 2.1° | 0.0° |
| CAI | CAH | CAG | H10 | 180.0° | 180.0° |
| CAI | CAH | CAG | OAJ | 0.3° | 0.0° |
| CAI | CAH | CAG | CAA | 176.0° | 180.0° |
| CAH | CAG | OAJ | CAA | 176.2° | 180.0° |
| CAH | CAG | CAA | CAB | 20.5° | 0.3° |
| CAH | CAG | CAA | CAC | 158.3° | 180.0° |
| CAG | CAH | CAI | H8 | 2.1° | 0.0° |
| OAJ | CAG | CAA | CAB | 163.3° | 179.7° |
| OAJ | CAG | CAA | CAC | 18.0° | 0.0° |
| OAJ | CAG | CAH | H10 | 179.7° | 180.0° |
| CAG | CAA | CAB | CAC | 178.8° | 179.7° |
| CAG | CAA | CAB | CAD | 179.5° | 180.0° |
| CAG | CAA | CAC | OAQ | 0.8° | 0.0° |
| CAG | CAA | CAC | CAE | 179.4° | 179.8° |
| CAA | CAG | CAH | H10 | 4.0° | 0.0° |
| CAG | CAA | CAB | H12 | 0.5° | 0.0° |
| CAA | CAB | CAD | H12 | 180.0° | 180.0° |
| CAA | CAB | CAD | CAF | 0.4° | 0.0° |
| CAB | CAA | CAC | OAQ | 179.6° | 179.7° |
| CAB | CAA | CAC | CAE | 0.6° | 0.5° |
| CAA | CAB | CAD | H13 | 179.6° | 179.9° |
| CAD | CAB | CAA | CAC | 0.7° | 0.2° |
| CAB | CAD | CAF | H13 | 180.0° | 179.9° |
| CAB | CAD | CAF | CAE | 0.0° | 0.0° |
| CAB | CAD | CAF | OAR | 180.0° | 180.0° |
| CAA | CAC | OAQ | CAE | 179.9° | 179.8° |
| CAA | CAC | CAE | CAF | 0.1° | 0.5° |
| CAC | CAA | CAB | H12 | 179.3° | 179.8° |
| CAA | CAC | CAE | H15 | 179.9° | 179.7° |
| CAA | CAC | OAQ | H16 | 6.9° | 90.0° |
| CAD | CAF | CAE | CAC | 0.2° | 0.2° |
| CAD | CAF | CAE | OAR | 179.9° | 180.0° |
| CAF | CAD | CAB | H12 | 179.6° | 180.0° |
| CAD | CAF | OAR | H14 | 180.0° | 90.0° |
| CAD | CAF | CAE | H15 | 179.8° | 179.9° |
| OAQ | CAC | CAE | CAF | 180.0° | 179.7° |
| OAQ | CAC | CAE | H15 | 0.1° | 0.1° |
| CAC | CAE | CAF | H15 | 180.0° | 179.8° |
| CAC | CAE | CAF | OAR | 179.9° | 179.8° |
| CAE | CAC | OAQ | H16 | 173.0° | 89.9° |
| CAE | CAF | CAD | H13 | 180.0° | 179.9° |
| CAE | CAF | OAR | H14 | 0.1° | 90.0° |
| OAR | CAF | CAD | H13 | 0.0° | 0.1° |
| OAR | CAF | CAE | H15 | 0.1° | 0.1° |
| H1 | CAT | H2 | H3 | 120.0° | 120.0° |
| H4 | CAL | CAM | H5 | 0.0° | 0.0° |
| H5 | CAM | CAO | H6 | 0.1° | 0.0° |
| H6 | CAO | CAP | H7 | 0.4° | 0.0° |
| H8 | CAI | CAH | H10 | 177.9° | 179.9° |
| H12 | CAB | CAD | H13 | 0.4° | 0.1° |
