2O1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAK | doub | 1.21Å | 1.23Å | |
| CAF | NAJ | doub | 1.31Å | 1.40Å | Aromatic |
| CAF | CAL | sing | 1.40Å | 1.39Å | Aromatic |
| NAJ | CAN | sing | 1.34Å | 1.34Å | Aromatic |
| CAK | CAL | sing | 1.47Å | 1.40Å | |
| CAK | CAH | sing | 1.52Å | 1.40Å | |
| CAL | CAM | doub | 1.40Å | 1.39Å | Aromatic |
| CAH | CAG | sing | 1.54Å | 1.52Å | |
| CAN | CAD | doub | 1.40Å | 1.39Å | Aromatic |
| CAN | CAO | sing | 1.42Å | 1.39Å | Aromatic |
| CAD | CAB | sing | 1.37Å | 1.39Å | Aromatic |
| CAM | CAO | sing | 1.42Å | 1.39Å | Aromatic |
| CAM | NAI | sing | 1.37Å | 1.39Å | |
| CAG | NAI | sing | 1.46Å | 1.47Å | |
| CAO | CAE | doub | 1.40Å | 1.39Å | Aromatic |
| CAB | CAC | doub | 1.39Å | 1.39Å | Aromatic |
| CAE | CAC | sing | 1.36Å | 1.39Å | Aromatic |
| CAH | H1 | sing | 1.09Å | 1.10Å | |
| CAH | H2 | sing | 1.09Å | 1.10Å | |
| CAG | H3 | sing | 1.09Å | 1.10Å | |
| CAG | H4 | sing | 1.09Å | 1.10Å | |
| NAI | H5 | sing | 1.01Å | 1.00Å | |
| CAF | H6 | sing | 1.08Å | 1.08Å | |
| CAE | H7 | sing | 1.08Å | 1.08Å | |
| CAC | H8 | sing | 1.08Å | 1.08Å | |
| CAB | H9 | sing | 1.08Å | 1.08Å | |
| CAD | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAK | CAL | 120.1° | 121.8° |
| OAA | CAK | CAH | 118.7° | 121.8° |
| NAJ | CAF | CAL | 120.1° | 121.2° |
| CAF | NAJ | CAN | 120.9° | 121.9° |
| NAJ | CAF | H6 | 119.9° | 119.3° |
| CAF | CAL | CAK | 120.4° | 120.6° |
| CAF | CAL | CAM | 118.5° | 120.0° |
| CAL | CAF | H6 | 119.9° | 119.4° |
| NAJ | CAN | CAD | 120.0° | 120.6° |
| NAJ | CAN | CAO | 120.1° | 120.5° |
| CAL | CAK | CAH | 120.7° | 116.3° |
| CAK | CAL | CAM | 121.1° | 119.4° |
| CAK | CAH | CAG | 111.4° | 106.7° |
| CAK | CAH | H1 | 109.0° | 110.0° |
| CAK | CAH | H2 | 109.0° | 110.0° |
| CAL | CAM | CAO | 120.5° | 117.3° |
| CAL | CAM | NAI | 119.0° | 122.5° |
| CAH | CAG | NAI | 110.3° | 109.6° |
| CAG | CAH | H1 | 109.0° | 110.0° |
| CAG | CAH | H2 | 109.0° | 110.0° |
| CAH | CAG | H3 | 109.3° | 109.5° |
| CAH | CAG | H4 | 109.2° | 109.5° |
| CAD | CAN | CAO | 119.9° | 118.9° |
| CAN | CAD | CAB | 120.4° | 119.8° |
| CAN | CAD | H10 | 119.8° | 120.1° |
| CAN | CAO | CAM | 119.9° | 118.9° |
| CAN | CAO | CAE | 119.7° | 119.9° |
| CAD | CAB | CAC | 119.6° | 121.1° |
| CAD | CAB | H9 | 120.2° | 119.4° |
| CAB | CAD | H10 | 119.8° | 120.2° |
| CAO | CAM | NAI | 120.5° | 120.2° |
| CAM | CAO | CAE | 120.4° | 121.2° |
| CAM | NAI | CAG | 118.3° | 114.1° |
| CAM | NAI | H5 | 107.2° | 111.0° |
| NAI | CAG | H3 | 109.3° | 109.4° |
| NAI | CAG | H4 | 109.3° | 109.5° |
| CAG | NAI | H5 | 107.2° | 111.0° |
| CAO | CAE | CAC | 120.3° | 119.6° |
| CAO | CAE | H7 | 119.9° | 120.2° |
| CAB | CAC | CAE | 120.1° | 120.8° |
| CAB | CAC | H8 | 120.0° | 119.6° |
| CAC | CAB | H9 | 120.2° | 119.5° |
| CAC | CAE | H7 | 119.8° | 120.2° |
| CAE | CAC | H8 | 119.9° | 119.6° |
| H1 | CAH | H2 | 109.4° | 110.0° |
| H3 | CAG | H4 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAK | CAL | CAF | 2.4° | 9.7° |
| OAA | CAK | CAL | CAH | 172.4° | 179.7° |
| OAA | CAK | CAL | CAM | 179.4° | 170.1° |
| OAA | CAK | CAH | CAG | 153.7° | 141.1° |
| OAA | CAK | CAH | H1 | 33.4° | 21.8° |
| OAA | CAK | CAH | H2 | 86.0° | 99.5° |
| NAJ | CAF | CAL | H6 | 180.0° | 180.0° |
| NAJ | CAF | CAL | CAK | 178.8° | 179.5° |
| NAJ | CAF | CAL | CAM | 0.6° | 0.2° |
| CAF | NAJ | CAN | CAD | 179.9° | 179.8° |
| CAF | NAJ | CAN | CAO | 0.1° | 0.3° |
| CAL | CAF | NAJ | CAN | 0.3° | 0.0° |
| CAF | CAL | CAK | CAM | 178.2° | 179.7° |
| CAF | CAL | CAK | CAH | 170.0° | 170.1° |
| CAF | CAL | CAM | CAO | 0.5° | 0.6° |
| CAF | CAL | CAM | NAI | 179.8° | 178.8° |
| NAJ | CAN | CAD | CAO | 179.9° | 179.6° |
| NAJ | CAN | CAD | CAB | 180.0° | 179.0° |
| NAJ | CAN | CAO | CAM | 0.2° | 0.7° |
| NAJ | CAN | CAO | CAE | 180.0° | 179.9° |
| CAN | NAJ | CAF | H6 | 179.7° | 180.0° |
| NAJ | CAN | CAD | H10 | 0.1° | 0.1° |
| CAL | CAK | CAH | CAG | 33.8° | 39.1° |
| CAK | CAL | CAM | CAO | 178.7° | 179.1° |
| CAK | CAL | CAM | NAI | 1.5° | 1.5° |
| CAL | CAK | CAH | H1 | 154.1° | 158.5° |
| CAL | CAK | CAH | H2 | 86.5° | 80.2° |
| CAK | CAL | CAF | H6 | 1.2° | 0.4° |
| CAH | CAK | CAL | CAM | 8.2° | 10.2° |
| CAK | CAH | CAG | H1 | 120.3° | 119.4° |
| CAK | CAH | CAG | H2 | 120.3° | 119.3° |
| CAK | CAH | CAG | NAI | 49.1° | 61.7° |
| CAK | CAH | H1 | H2 | 119.1° | 121.3° |
| CAK | CAH | CAG | H3 | 71.0° | 58.3° |
| CAK | CAH | CAG | H4 | 169.3° | 178.3° |
| CAL | CAM | CAO | CAN | 0.1° | 0.8° |
| CAL | CAM | CAO | NAI | 179.8° | 179.4° |
| CAL | CAM | NAI | CAG | 17.7° | 25.3° |
| CAL | CAM | CAO | CAE | 179.8° | 180.0° |
| CAL | CAM | NAI | H5 | 103.6° | 100.9° |
| CAM | CAL | CAF | H6 | 179.4° | 179.8° |
| CAH | CAG | NAI | CAM | 42.6° | 56.4° |
| CAH | CAG | NAI | H3 | 120.1° | 120.0° |
| CAH | CAG | NAI | H4 | 120.1° | 120.1° |
| CAG | CAH | H1 | H2 | 119.1° | 121.3° |
| CAH | CAG | H3 | H4 | 119.6° | 120.0° |
| CAH | CAG | NAI | H5 | 78.8° | 69.9° |
| CAN | CAD | CAB | H10 | 180.0° | 178.9° |
| CAD | CAN | CAO | CAM | 180.0° | 179.7° |
| CAD | CAN | CAO | CAE | 0.1° | 0.5° |
| CAN | CAD | CAB | CAC | 0.1° | 1.4° |
| CAN | CAD | CAB | H9 | 179.9° | 179.7° |
| CAO | CAN | CAD | CAB | 0.1° | 0.5° |
| CAN | CAO | CAM | CAE | 179.9° | 179.2° |
| CAN | CAO | CAM | NAI | 179.9° | 178.5° |
| CAN | CAO | CAE | CAC | 0.2° | 0.8° |
| CAN | CAO | CAE | H7 | 179.9° | 179.2° |
| CAO | CAN | CAD | H10 | 179.9° | 179.4° |
| CAD | CAB | CAC | H9 | 180.0° | 178.9° |
| CAD | CAB | CAC | CAE | 0.2° | 1.1° |
| CAD | CAB | CAC | H8 | 179.8° | 178.9° |
| CAO | CAM | NAI | CAG | 162.1° | 155.3° |
| CAM | CAO | CAE | CAC | 180.0° | 180.0° |
| CAO | CAM | NAI | H5 | 76.6° | 78.4° |
| CAM | CAO | CAE | H7 | 0.0° | 0.0° |
| CAM | NAI | CAG | H5 | 121.3° | 126.3° |
| NAI | CAM | CAO | CAE | 0.0° | 0.7° |
| CAM | NAI | CAG | H3 | 77.6° | 63.7° |
| CAM | NAI | CAG | H4 | 162.7° | 176.4° |
| NAI | CAG | CAH | H1 | 169.5° | 179.0° |
| NAI | CAG | CAH | H2 | 71.2° | 57.6° |
| NAI | CAG | H3 | H4 | 119.6° | 119.9° |
| CAO | CAE | CAC | CAB | 0.2° | 0.0° |
| CAO | CAE | CAC | H7 | 180.0° | 180.0° |
| CAO | CAE | CAC | H8 | 179.8° | 180.0° |
| CAB | CAC | CAE | H8 | 180.0° | 180.0° |
| CAB | CAC | CAE | H7 | 179.8° | 180.0° |
| CAC | CAB | CAD | H10 | 179.9° | 179.7° |
| CAE | CAC | CAB | H9 | 179.9° | 179.9° |
| H1 | CAH | CAG | H3 | 49.3° | 61.1° |
| H1 | CAH | CAG | H4 | 70.4° | 58.9° |
| H2 | CAH | CAG | H3 | 168.7° | 177.6° |
| H2 | CAH | CAG | H4 | 49.0° | 62.4° |
| H3 | CAG | NAI | H5 | 161.1° | 170.0° |
| H4 | CAG | NAI | H5 | 41.4° | 50.1° |
| H7 | CAE | CAC | H8 | 0.2° | 0.0° |
| H8 | CAC | CAB | H9 | 0.2° | 0.1° |
| H9 | CAB | CAD | H10 | 0.1° | 0.8° |
