36M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAB | CAK | doub | 1.21Å | 1.23Å | |
| CAF | CAD | doub | 1.38Å | 1.38Å | Aromatic |
| CAF | CAM | sing | 1.40Å | 1.38Å | Aromatic |
| CAK | CAM | sing | 1.47Å | 1.40Å | |
| CAK | OAJ | sing | 1.35Å | 1.37Å | |
| CAD | CAL | sing | 1.39Å | 1.38Å | Aromatic |
| CAH | CAA | sing | 1.53Å | 1.53Å | |
| CAH | CAI | sing | 1.53Å | 1.53Å | |
| CAM | CAG | doub | 1.40Å | 1.40Å | Aromatic |
| OAJ | CAI | sing | 1.45Å | 1.43Å | |
| CAL | OAC | sing | 1.36Å | 1.35Å | |
| CAL | CAE | doub | 1.39Å | 1.40Å | Aromatic |
| CAG | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.09Å | 1.10Å | |
| CAH | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAI | H7 | sing | 1.09Å | 1.10Å | |
| CAF | H8 | sing | 1.08Å | 1.08Å | |
| CAD | H9 | sing | 1.08Å | 1.08Å | |
| OAC | H10 | sing | 0.97Å | 0.95Å | |
| CAE | H11 | sing | 1.08Å | 1.08Å | |
| CAG | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAB | CAK | CAM | 118.8° | 120.0° |
| OAB | CAK | OAJ | 122.9° | 120.1° |
| CAD | CAF | CAM | 120.1° | 119.9° |
| CAF | CAD | CAL | 120.8° | 120.1° |
| CAD | CAF | H8 | 119.9° | 120.1° |
| CAF | CAD | H9 | 119.6° | 119.9° |
| CAF | CAM | CAK | 115.4° | 120.1° |
| CAF | CAM | CAG | 119.5° | 119.8° |
| CAM | CAF | H8 | 120.0° | 120.0° |
| CAM | CAK | OAJ | 118.2° | 120.0° |
| CAK | CAM | CAG | 125.0° | 120.1° |
| CAK | OAJ | CAI | 112.9° | 116.9° |
| CAD | CAL | OAC | 117.4° | 120.0° |
| CAD | CAL | CAE | 120.4° | 120.2° |
| CAL | CAD | H9 | 119.6° | 120.0° |
| CAA | CAH | CAI | 108.6° | 109.4° |
| CAH | CAA | H1 | 109.5° | 109.5° |
| CAH | CAA | H2 | 109.4° | 109.4° |
| CAH | CAA | H3 | 109.5° | 109.5° |
| CAA | CAH | H4 | 109.7° | 109.5° |
| CAA | CAH | H5 | 109.7° | 109.5° |
| CAH | CAI | OAJ | 109.6° | 109.4° |
| CAI | CAH | H4 | 109.7° | 109.4° |
| CAI | CAH | H5 | 109.7° | 109.5° |
| CAH | CAI | H6 | 109.5° | 109.4° |
| CAH | CAI | H7 | 109.4° | 109.5° |
| CAM | CAG | CAE | 120.7° | 119.9° |
| CAM | CAG | H12 | 119.7° | 120.0° |
| OAJ | CAI | H6 | 109.4° | 109.5° |
| OAJ | CAI | H7 | 109.5° | 109.5° |
| OAC | CAL | CAE | 122.2° | 119.9° |
| CAL | OAC | H10 | 109.5° | 114.0° |
| CAL | CAE | CAG | 118.4° | 120.1° |
| CAL | CAE | H11 | 120.8° | 120.0° |
| CAG | CAE | H11 | 120.8° | 119.9° |
| CAE | CAG | H12 | 119.6° | 120.1° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.4° | 109.5° |
| H4 | CAH | H5 | 109.4° | 109.5° |
| H6 | CAI | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAB | CAK | CAM | CAF | 0.7° | 179.8° |
| OAB | CAK | CAM | OAJ | 179.2° | 179.9° |
| OAB | CAK | CAM | CAG | 178.7° | 0.1° |
| OAB | CAK | OAJ | CAI | 117.0° | 0.0° |
| CAD | CAF | CAM | H8 | 180.0° | 180.0° |
| CAD | CAF | CAM | CAK | 179.7° | 179.9° |
| CAF | CAD | CAL | H9 | 180.0° | 180.0° |
| CAD | CAF | CAM | CAG | 0.3° | 0.2° |
| CAF | CAD | CAL | OAC | 179.7° | 179.9° |
| CAF | CAD | CAL | CAE | 0.1° | 0.1° |
| CAF | CAM | CAK | CAG | 179.4° | 179.7° |
| CAF | CAM | CAK | OAJ | 179.9° | 0.3° |
| CAM | CAF | CAD | CAL | 0.1° | 0.0° |
| CAF | CAM | CAG | CAE | 0.2° | 0.5° |
| CAM | CAF | CAD | H9 | 179.9° | 180.0° |
| CAF | CAM | CAG | H12 | 179.7° | 179.7° |
| CAM | CAK | OAJ | CAI | 63.9° | 179.9° |
| CAK | CAM | CAG | CAE | 179.6° | 179.8° |
| CAK | CAM | CAF | H8 | 0.3° | 0.0° |
| CAK | CAM | CAG | H12 | 0.4° | 0.0° |
| CAK | OAJ | CAI | CAH | 63.0° | 180.0° |
| OAJ | CAK | CAM | CAG | 0.5° | 180.0° |
| CAK | OAJ | CAI | H6 | 57.0° | 60.0° |
| CAK | OAJ | CAI | H7 | 177.0° | 60.0° |
| CAD | CAL | OAC | CAE | 179.6° | 180.0° |
| CAD | CAL | CAE | CAG | 0.1° | 0.1° |
| CAL | CAD | CAF | H8 | 179.9° | 180.0° |
| CAD | CAL | OAC | H10 | 180.0° | 89.9° |
| CAD | CAL | CAE | H11 | 179.8° | 180.0° |
| CAA | CAH | CAI | H4 | 119.9° | 120.0° |
| CAA | CAH | CAI | H5 | 119.9° | 120.0° |
| CAA | CAH | CAI | OAJ | 179.7° | 180.0° |
| CAH | CAA | H1 | H2 | 120.0° | 119.9° |
| CAH | CAA | H1 | H3 | 120.0° | 120.1° |
| CAH | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAH | H4 | H5 | 120.4° | 120.0° |
| CAA | CAH | CAI | H6 | 59.7° | 60.0° |
| CAA | CAH | CAI | H7 | 60.3° | 60.0° |
| CAH | CAI | OAJ | H6 | 120.0° | 119.9° |
| CAH | CAI | OAJ | H7 | 120.0° | 120.0° |
| CAI | CAH | CAA | H1 | 180.0° | 60.1° |
| CAI | CAH | CAA | H2 | 60.0° | 180.0° |
| CAI | CAH | CAA | H3 | 60.0° | 60.0° |
| CAI | CAH | H4 | H5 | 120.4° | 120.0° |
| CAH | CAI | H6 | H7 | 119.9° | 120.0° |
| CAM | CAG | CAE | CAL | 0.0° | 0.4° |
| CAM | CAG | CAE | H12 | 180.0° | 179.8° |
| CAG | CAM | CAF | H8 | 179.7° | 179.7° |
| CAM | CAG | CAE | H11 | 180.0° | 179.7° |
| OAJ | CAI | CAH | H4 | 60.5° | 60.1° |
| OAJ | CAI | CAH | H5 | 59.8° | 60.0° |
| OAJ | CAI | H6 | H7 | 120.0° | 120.1° |
| OAC | CAL | CAE | CAG | 179.8° | 179.8° |
| OAC | CAL | CAD | H9 | 0.3° | 0.0° |
| OAC | CAL | CAE | H11 | 0.2° | 0.1° |
| CAL | CAE | CAG | H11 | 180.0° | 179.9° |
| CAE | CAL | CAD | H9 | 179.9° | 179.9° |
| CAE | CAL | OAC | H10 | 0.4° | 90.0° |
| CAL | CAE | CAG | H12 | 179.9° | 179.8° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAH | H4 | 60.1° | 180.0° |
| H1 | CAA | CAH | H5 | 60.1° | 60.0° |
| H2 | CAA | CAH | H4 | 59.9° | 60.0° |
| H2 | CAA | CAH | H5 | 179.9° | 60.0° |
| H3 | CAA | CAH | H4 | 179.9° | 59.9° |
| H3 | CAA | CAH | H5 | 59.9° | 180.0° |
| H4 | CAH | CAI | H6 | 179.6° | 180.0° |
| H4 | CAH | CAI | H7 | 59.6° | 59.9° |
| H5 | CAH | CAI | H6 | 60.2° | 60.0° |
| H5 | CAH | CAI | H7 | 179.8° | 180.0° |
| H8 | CAF | CAD | H9 | 0.1° | 0.0° |
| H11 | CAE | CAG | H12 | 0.0° | 0.1° |
