O65
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAE | sing | 1.48Å | 1.53Å | |
| CAJ | OAK | doub | 1.21Å | 1.26Å | |
| CAD | CAE | doub | 1.40Å | 1.38Å | Aromatic |
| CAD | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.40Å | 1.39Å | Aromatic |
| CAM | CAC | sing | 1.51Å | 1.53Å | |
| CAC | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAB | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | CAA | sing | 1.51Å | 1.53Å | |
| CAG | CAH | sing | 1.51Å | 1.53Å | |
| CAH | O1 | sing | 1.43Å | 1.89Å | |
| CAM | O2 | sing | 1.43Å | 1.89Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAD | H4 | sing | 1.08Å | 1.08Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| CAH | H6 | sing | 1.09Å | 1.10Å | |
| CAH | H7 | sing | 1.09Å | 1.10Å | |
| CAM | H9 | sing | 1.09Å | 1.10Å | |
| CAM | H10 | sing | 1.09Å | 1.10Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å | |
| CAJ | O3 | sing | 1.35Å | 53.25Å | |
| O3 | H8 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAJ | OAK | 119.7° | 120.0° |
| CAJ | CAE | CAD | 119.5° | 120.2° |
| CAJ | CAE | CAF | 120.6° | 120.1° |
| CAE | CAJ | O3 | 98.6° | 120.1° |
| OAK | CAJ | O3 | 26.3° | 119.9° |
| CAE | CAD | CAC | 120.2° | 119.8° |
| CAD | CAE | CAF | 120.0° | 119.7° |
| CAE | CAD | H4 | 119.9° | 120.1° |
| CAD | CAC | CAM | 119.9° | 119.9° |
| CAD | CAC | CAB | 120.0° | 120.2° |
| CAC | CAD | H4 | 119.9° | 120.1° |
| CAE | CAF | CAG | 120.0° | 119.8° |
| CAE | CAF | H5 | 120.0° | 120.1° |
| CAM | CAC | CAB | 120.1° | 119.9° |
| CAC | CAM | O2 | 95.9° | 109.5° |
| CAC | CAM | H9 | 112.8° | 109.5° |
| CAC | CAM | H10 | 112.8° | 109.5° |
| CAC | CAB | CAG | 120.0° | 120.3° |
| CAC | CAB | CAA | 119.7° | 119.9° |
| CAF | CAG | CAB | 119.9° | 120.2° |
| CAF | CAG | CAH | 120.1° | 119.9° |
| CAG | CAF | H5 | 120.0° | 120.1° |
| CAG | CAB | CAA | 120.4° | 119.9° |
| CAB | CAG | CAH | 119.9° | 119.9° |
| CAB | CAA | H1 | 109.5° | 109.5° |
| CAB | CAA | H2 | 109.4° | 109.5° |
| CAB | CAA | H3 | 109.5° | 109.5° |
| CAG | CAH | O1 | 118.2° | 109.5° |
| CAG | CAH | H6 | 107.2° | 109.5° |
| CAG | CAH | H7 | 107.3° | 109.5° |
| O1 | CAH | H6 | 107.2° | 109.5° |
| O1 | CAH | H7 | 107.3° | 109.4° |
| CAH | O1 | H11 | 109.5° | 114.0° |
| O2 | CAM | H9 | 112.8° | 109.5° |
| O2 | CAM | H10 | 112.7° | 109.5° |
| CAM | O2 | H12 | 109.5° | 114.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H6 | CAH | H7 | 109.5° | 109.5° |
| H9 | CAM | H10 | 109.5° | 109.5° |
| CAJ | O3 | H8 | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAJ | OAK | O3 | 40.3° | 179.9° |
| CAJ | CAE | CAD | CAF | 179.9° | 179.9° |
| CAJ | CAE | CAD | CAC | 179.8° | 180.0° |
| CAJ | CAE | CAF | CAG | 179.9° | 180.0° |
| CAJ | CAE | CAD | H4 | 0.2° | 0.1° |
| CAJ | CAE | CAF | H5 | 0.0° | 0.1° |
| CAE | CAJ | O3 | H8 | 90.0° | 179.9° |
| OAK | CAJ | CAE | CAD | 147.8° | 0.1° |
| OAK | CAJ | CAE | CAF | 32.4° | 180.0° |
| OAK | CAJ | O3 | H8 | 90.0° | 0.0° |
| CAE | CAD | CAC | H4 | 180.0° | 180.0° |
| CAE | CAD | CAC | CAM | 179.9° | 180.0° |
| CAE | CAD | CAC | CAB | 0.3° | 0.0° |
| CAD | CAE | CAF | CAG | 0.2° | 0.0° |
| CAD | CAE | CAF | H5 | 179.8° | 180.0° |
| CAD | CAE | CAJ | O3 | 164.6° | 180.0° |
| CAC | CAD | CAE | CAF | 0.3° | 0.0° |
| CAD | CAC | CAM | CAB | 179.7° | 180.0° |
| CAD | CAC | CAB | CAG | 0.2° | 0.0° |
| CAD | CAC | CAB | CAA | 179.8° | 179.7° |
| CAD | CAC | CAM | O2 | 85.3° | 0.0° |
| CAD | CAC | CAM | H9 | 157.0° | 120.0° |
| CAD | CAC | CAM | H10 | 32.4° | 120.0° |
| CAE | CAF | CAG | H5 | 180.0° | 180.0° |
| CAE | CAF | CAG | CAB | 0.0° | 0.0° |
| CAE | CAF | CAG | CAH | 179.9° | 179.7° |
| CAF | CAE | CAD | H4 | 179.6° | 180.0° |
| CAF | CAE | CAJ | O3 | 15.5° | 0.1° |
| CAM | CAC | CAB | CAG | 179.9° | 180.0° |
| CAM | CAC | CAB | CAA | 0.1° | 0.3° |
| CAC | CAM | O2 | H9 | 117.7° | 120.0° |
| CAC | CAM | O2 | H10 | 117.7° | 120.0° |
| CAM | CAC | CAD | H4 | 0.1° | 0.0° |
| CAC | CAM | H9 | H10 | 126.4° | 120.0° |
| CAC | CAM | O2 | H12 | 180.0° | 180.0° |
| CAC | CAB | CAG | CAF | 0.0° | 0.0° |
| CAC | CAB | CAG | CAA | 180.0° | 179.8° |
| CAC | CAB | CAG | CAH | 179.9° | 179.7° |
| CAB | CAC | CAM | O2 | 95.0° | 180.0° |
| CAC | CAB | CAA | H1 | 90.0° | 89.8° |
| CAC | CAB | CAA | H2 | 150.0° | 30.2° |
| CAC | CAB | CAA | H3 | 30.0° | 150.2° |
| CAB | CAC | CAD | H4 | 179.6° | 180.0° |
| CAB | CAC | CAM | H9 | 22.8° | 60.0° |
| CAB | CAC | CAM | H10 | 147.4° | 60.0° |
| CAF | CAG | CAB | CAH | 179.9° | 179.7° |
| CAF | CAG | CAB | CAA | 180.0° | 179.7° |
| CAF | CAG | CAH | O1 | 105.1° | 0.3° |
| CAF | CAG | CAH | H6 | 16.1° | 119.7° |
| CAF | CAG | CAH | H7 | 133.6° | 120.2° |
| CAB | CAG | CAH | O1 | 74.8° | 180.0° |
| CAG | CAB | CAA | H1 | 90.0° | 90.0° |
| CAG | CAB | CAA | H2 | 30.0° | 150.0° |
| CAG | CAB | CAA | H3 | 150.0° | 30.0° |
| CAB | CAG | CAF | H5 | 180.0° | 180.0° |
| CAB | CAG | CAH | H6 | 164.0° | 59.9° |
| CAB | CAG | CAH | H7 | 46.5° | 60.1° |
| CAA | CAB | CAG | CAH | 0.1° | 0.0° |
| CAB | CAA | H1 | H2 | 120.0° | 120.0° |
| CAB | CAA | H1 | H3 | 120.0° | 120.0° |
| CAB | CAA | H2 | H3 | 120.0° | 120.0° |
| CAG | CAH | O1 | H6 | 121.2° | 120.0° |
| CAG | CAH | O1 | H7 | 121.3° | 120.0° |
| CAH | CAG | CAF | H5 | 0.1° | 0.3° |
| CAG | CAH | H6 | H7 | 116.0° | 120.0° |
| CAG | CAH | O1 | H11 | 180.0° | 180.0° |
| O1 | CAH | H6 | H7 | 116.1° | 119.9° |
| O2 | CAM | H9 | H10 | 126.4° | 120.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H6 | CAH | O1 | H11 | 58.8° | 60.0° |
| H7 | CAH | O1 | H11 | 58.7° | 60.0° |
| H9 | CAM | O2 | H12 | 62.3° | 60.0° |
| H10 | CAM | O2 | H12 | 62.3° | 60.0° |
