975
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | CAK | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | CAK | sing | 1.51Å | 1.39Å | |
| CAH | CAG | sing | 1.53Å | 1.53Å | |
| CAD | CAI | sing | 1.39Å | 1.40Å | Aromatic |
| CAK | CAF | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | OAB | sing | 1.36Å | 1.36Å | |
| CAI | CAJ | doub | 1.39Å | 1.39Å | Aromatic |
| CAG | OAA | sing | 1.43Å | 1.44Å | |
| CAF | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | OAC | sing | 1.36Å | 1.36Å | |
| CAF | H1 | sing | 1.08Å | 1.08Å | |
| OAC | H2 | sing | 0.97Å | 0.95Å | |
| OAB | H3 | sing | 0.97Å | 0.95Å | |
| CAD | H4 | sing | 1.08Å | 1.08Å | |
| CAE | H5 | sing | 1.08Å | 1.08Å | |
| CAH | H6 | sing | 1.09Å | 1.10Å | |
| CAH | H7 | sing | 1.09Å | 1.10Å | |
| CAG | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H9 | sing | 1.09Å | 1.10Å | |
| OAA | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAE | CAK | 120.8° | 120.1° |
| CAE | CAD | CAI | 119.7° | 120.0° |
| CAE | CAD | H4 | 120.2° | 120.0° |
| CAD | CAE | H5 | 119.6° | 119.9° |
| CAE | CAK | CAH | 119.2° | 119.9° |
| CAE | CAK | CAF | 118.7° | 120.2° |
| CAK | CAE | H5 | 119.6° | 119.9° |
| CAK | CAH | CAG | 113.2° | 109.5° |
| CAH | CAK | CAF | 122.1° | 119.9° |
| CAK | CAH | H6 | 108.6° | 109.4° |
| CAK | CAH | H7 | 108.5° | 109.5° |
| CAH | CAG | OAA | 107.6° | 109.4° |
| CAG | CAH | H6 | 108.5° | 109.5° |
| CAG | CAH | H7 | 108.5° | 109.5° |
| CAH | CAG | H8 | 109.9° | 109.5° |
| CAH | CAG | H9 | 109.9° | 109.5° |
| CAD | CAI | OAB | 122.7° | 120.1° |
| CAD | CAI | CAJ | 120.0° | 119.9° |
| CAI | CAD | H4 | 120.2° | 120.1° |
| CAK | CAF | CAJ | 120.6° | 119.9° |
| CAK | CAF | H1 | 119.7° | 120.0° |
| OAB | CAI | CAJ | 117.4° | 120.0° |
| CAI | OAB | H3 | 109.5° | 114.0° |
| CAI | CAJ | CAF | 120.3° | 119.9° |
| CAI | CAJ | OAC | 117.5° | 120.1° |
| OAA | CAG | H8 | 109.9° | 109.5° |
| OAA | CAG | H9 | 109.9° | 109.4° |
| CAG | OAA | H10 | 109.5° | 114.0° |
| CAF | CAJ | OAC | 122.2° | 120.0° |
| CAJ | CAF | H1 | 119.7° | 120.1° |
| CAJ | OAC | H2 | 109.5° | 114.0° |
| H6 | CAH | H7 | 109.5° | 109.5° |
| H8 | CAG | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAE | CAK | H5 | 180.0° | 179.8° |
| CAD | CAE | CAK | CAH | 179.5° | 180.0° |
| CAE | CAD | CAI | H4 | 180.0° | 180.0° |
| CAD | CAE | CAK | CAF | 0.8° | 0.4° |
| CAE | CAD | CAI | OAB | 180.0° | 180.0° |
| CAE | CAD | CAI | CAJ | 0.0° | 0.0° |
| CAE | CAK | CAH | CAF | 178.7° | 179.6° |
| CAE | CAK | CAH | CAG | 131.5° | 90.0° |
| CAK | CAE | CAD | CAI | 0.3° | 0.2° |
| CAE | CAK | CAF | CAJ | 1.0° | 0.4° |
| CAE | CAK | CAF | H1 | 179.0° | 179.8° |
| CAK | CAE | CAD | H4 | 179.7° | 179.8° |
| CAE | CAK | CAH | H6 | 108.0° | 150.0° |
| CAE | CAK | CAH | H7 | 11.0° | 30.1° |
| CAK | CAH | CAG | H6 | 120.6° | 120.0° |
| CAK | CAH | CAG | H7 | 120.5° | 120.0° |
| CAK | CAH | CAG | OAA | 38.2° | 180.0° |
| CAH | CAK | CAF | CAJ | 179.7° | 180.0° |
| CAH | CAK | CAF | H1 | 0.3° | 0.2° |
| CAH | CAK | CAE | H5 | 0.5° | 0.2° |
| CAK | CAH | H6 | H7 | 118.3° | 120.0° |
| CAK | CAH | CAG | H8 | 81.5° | 60.0° |
| CAK | CAH | CAG | H9 | 157.9° | 60.0° |
| CAG | CAH | CAK | CAF | 49.8° | 90.5° |
| CAH | CAG | OAA | H8 | 119.7° | 120.0° |
| CAH | CAG | OAA | H9 | 119.7° | 119.9° |
| CAG | CAH | H6 | H7 | 118.3° | 120.0° |
| CAH | CAG | H8 | H9 | 120.9° | 120.0° |
| CAH | CAG | OAA | H10 | 180.0° | 180.0° |
| CAD | CAI | OAB | CAJ | 180.0° | 180.0° |
| CAD | CAI | CAJ | CAF | 0.2° | 0.0° |
| CAD | CAI | CAJ | OAC | 180.0° | 180.0° |
| CAD | CAI | OAB | H3 | 180.0° | 89.9° |
| CAI | CAD | CAE | H5 | 179.7° | 180.0° |
| CAK | CAF | CAJ | CAI | 0.7° | 0.2° |
| CAK | CAF | CAJ | H1 | 180.0° | 179.8° |
| CAK | CAF | CAJ | OAC | 179.5° | 179.8° |
| CAF | CAK | CAE | H5 | 179.2° | 179.8° |
| CAF | CAK | CAH | H6 | 70.7° | 29.6° |
| CAF | CAK | CAH | H7 | 170.4° | 149.5° |
| OAB | CAI | CAJ | CAF | 179.8° | 180.0° |
| OAB | CAI | CAJ | OAC | 0.0° | 0.0° |
| OAB | CAI | CAD | H4 | 0.0° | 0.0° |
| CAI | CAJ | CAF | OAC | 179.8° | 180.0° |
| CAI | CAJ | CAF | H1 | 179.3° | 180.0° |
| CAI | CAJ | OAC | H2 | 180.0° | 90.0° |
| CAJ | CAI | OAB | H3 | 0.0° | 90.1° |
| CAJ | CAI | CAD | H4 | 180.0° | 180.0° |
| OAA | CAG | CAH | H6 | 158.7° | 60.0° |
| OAA | CAG | CAH | H7 | 82.4° | 60.0° |
| OAA | CAG | H8 | H9 | 120.8° | 120.0° |
| CAF | CAJ | OAC | H2 | 0.2° | 89.9° |
| OAC | CAJ | CAF | H1 | 0.5° | 0.0° |
| H4 | CAD | CAE | H5 | 0.4° | 0.0° |
| H6 | CAH | CAG | H8 | 39.0° | NaN° |
| H6 | CAH | CAG | H9 | 81.5° | 60.0° |
| H7 | CAH | CAG | H8 | 157.9° | 60.0° |
| H7 | CAH | CAG | H9 | 37.4° | 180.0° |
| H8 | CAG | OAA | H10 | 60.3° | 60.0° |
| H9 | CAG | OAA | H10 | 60.2° | 60.0° |
