QPE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAM | OAL | sing | 1.43Å | 1.46Å | |
| OAL | CAJ | sing | 1.35Å | 1.37Å | |
| CAJ | OAK | doub | 1.22Å | 1.23Å | |
| CAJ | CAH | sing | 1.46Å | 1.58Å | |
| CAI | CAH | sing | 1.51Å | 1.55Å | |
| CAH | CAG | doub | 1.35Å | 1.33Å | |
| CAC | CAA | doub | 1.38Å | 1.41Å | Aromatic |
| CAC | CAD | sing | 1.40Å | 1.42Å | Aromatic |
| CAG | CAD | sing | 1.47Å | 1.40Å | |
| CAA | CAB | sing | 1.38Å | 1.40Å | Aromatic |
| CAD | CAE | doub | 1.40Å | 1.38Å | Aromatic |
| CAB | CAF | doub | 1.39Å | 1.40Å | Aromatic |
| CAE | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAM | H1 | sing | 1.09Å | 1.10Å | |
| CAM | H2 | sing | 1.09Å | 1.10Å | |
| CAM | H3 | sing | 1.09Å | 1.10Å | |
| CAI | H4 | sing | 1.09Å | 1.10Å | |
| CAI | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.08Å | 1.08Å | |
| CAC | H8 | sing | 1.08Å | 1.08Å | |
| CAA | H9 | sing | 1.08Å | 1.08Å | |
| CAB | H10 | sing | 1.08Å | 1.08Å | |
| CAF | H11 | sing | 1.08Å | 1.08Å | |
| CAE | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAM | OAL | CAJ | 113.1° | 117.0° |
| OAL | CAM | H1 | 109.5° | 109.5° |
| OAL | CAM | H2 | 109.5° | 109.5° |
| OAL | CAM | H3 | 109.5° | 109.4° |
| OAL | CAJ | OAK | 120.3° | 120.0° |
| OAL | CAJ | CAH | 118.2° | 120.0° |
| OAK | CAJ | CAH | 121.5° | 120.0° |
| CAJ | CAH | CAI | 119.6° | 120.0° |
| CAJ | CAH | CAG | 124.8° | 120.0° |
| CAI | CAH | CAG | 115.6° | 120.0° |
| CAH | CAI | H4 | 109.5° | 109.5° |
| CAH | CAI | H5 | 109.4° | 109.4° |
| CAH | CAI | H6 | 109.5° | 109.5° |
| CAH | CAG | CAD | 123.8° | 120.0° |
| CAH | CAG | H7 | 118.1° | 120.0° |
| CAA | CAC | CAD | 123.3° | 119.8° |
| CAC | CAA | CAB | 117.2° | 120.2° |
| CAA | CAC | H8 | 118.4° | 120.1° |
| CAC | CAA | H9 | 121.4° | 119.9° |
| CAC | CAD | CAG | 123.5° | 120.1° |
| CAC | CAD | CAE | 118.8° | 119.7° |
| CAD | CAC | H8 | 118.4° | 120.1° |
| CAG | CAD | CAE | 117.6° | 120.2° |
| CAD | CAG | H7 | 118.1° | 120.0° |
| CAA | CAB | CAF | 119.0° | 120.3° |
| CAB | CAA | H9 | 121.4° | 119.9° |
| CAA | CAB | H10 | 120.5° | 119.9° |
| CAD | CAE | CAF | 117.7° | 119.8° |
| CAD | CAE | H12 | 121.1° | 120.1° |
| CAB | CAF | CAE | 124.0° | 120.2° |
| CAF | CAB | H10 | 120.5° | 119.8° |
| CAB | CAF | H11 | 118.0° | 119.9° |
| CAE | CAF | H11 | 118.0° | 120.0° |
| CAF | CAE | H12 | 121.2° | 120.1° |
| H1 | CAM | H2 | 109.5° | 109.5° |
| H1 | CAM | H3 | 109.5° | 109.5° |
| H2 | CAM | H3 | 109.5° | 109.5° |
| H4 | CAI | H5 | 109.5° | 109.5° |
| H4 | CAI | H6 | 109.5° | 109.5° |
| H5 | CAI | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAM | OAL | CAJ | OAK | 22.7° | 0.1° |
| CAM | OAL | CAJ | CAH | 157.5° | 180.0° |
| OAL | CAM | H1 | H2 | 120.0° | 120.0° |
| OAL | CAM | H1 | H3 | 120.0° | 120.0° |
| OAL | CAM | H2 | H3 | 120.0° | 120.0° |
| OAL | CAJ | OAK | CAH | 179.9° | 179.9° |
| OAL | CAJ | CAH | CAI | 0.2° | 7.0° |
| OAL | CAJ | CAH | CAG | 178.7° | 172.9° |
| CAJ | OAL | CAM | H1 | 180.0° | 59.9° |
| CAJ | OAL | CAM | H2 | 60.0° | 180.0° |
| CAJ | OAL | CAM | H3 | 60.0° | 60.1° |
| OAK | CAJ | CAH | CAI | 179.6° | 173.0° |
| OAK | CAJ | CAH | CAG | 1.4° | 7.0° |
| CAJ | CAH | CAI | CAG | 179.0° | 180.0° |
| CAJ | CAH | CAG | CAD | 3.7° | 11.4° |
| CAJ | CAH | CAI | H4 | 180.0° | 90.0° |
| CAJ | CAH | CAI | H5 | 60.0° | 150.0° |
| CAJ | CAH | CAI | H6 | 60.0° | 30.0° |
| CAJ | CAH | CAG | H7 | 176.3° | 168.5° |
| CAI | CAH | CAG | CAD | 177.3° | 168.6° |
| CAH | CAI | H4 | H5 | 120.0° | 120.0° |
| CAH | CAI | H4 | H6 | 120.0° | 120.0° |
| CAH | CAI | H5 | H6 | 120.0° | 120.0° |
| CAI | CAH | CAG | H7 | 2.7° | 11.5° |
| CAH | CAG | CAD | CAC | 28.4° | 46.5° |
| CAH | CAG | CAD | H7 | 180.0° | 179.9° |
| CAH | CAG | CAD | CAE | 155.4° | 133.8° |
| CAG | CAH | CAI | H4 | 1.0° | 90.0° |
| CAG | CAH | CAI | H5 | 119.1° | 30.0° |
| CAG | CAH | CAI | H6 | 121.0° | 150.0° |
| CAA | CAC | CAD | H8 | 180.0° | 180.0° |
| CAA | CAC | CAD | CAG | 178.8° | 180.0° |
| CAC | CAA | CAB | H9 | 180.0° | 179.9° |
| CAA | CAC | CAD | CAE | 2.6° | 0.3° |
| CAC | CAA | CAB | CAF | 0.1° | 0.0° |
| CAC | CAA | CAB | H10 | 179.9° | 180.0° |
| CAC | CAD | CAG | CAE | 176.2° | 179.7° |
| CAD | CAC | CAA | CAB | 1.7° | 0.0° |
| CAC | CAD | CAE | CAF | 1.9° | 0.6° |
| CAC | CAD | CAG | H7 | 151.6° | 133.6° |
| CAD | CAC | CAA | H9 | 178.3° | 180.0° |
| CAC | CAD | CAE | H12 | 178.1° | 179.8° |
| CAG | CAD | CAE | CAF | 178.2° | 179.8° |
| CAG | CAD | CAC | H8 | 1.2° | 0.0° |
| CAG | CAD | CAE | H12 | 1.8° | 0.1° |
| CAA | CAB | CAF | H10 | 180.0° | 180.0° |
| CAA | CAB | CAF | CAE | 0.6° | 0.3° |
| CAB | CAA | CAC | H8 | 178.3° | 180.0° |
| CAA | CAB | CAF | H11 | 179.4° | 180.0° |
| CAD | CAE | CAF | CAB | 0.3° | 0.6° |
| CAD | CAE | CAF | H12 | 180.0° | 179.7° |
| CAE | CAD | CAG | H7 | 24.6° | 46.1° |
| CAE | CAD | CAC | H8 | 177.3° | 179.7° |
| CAD | CAE | CAF | H11 | 179.7° | 179.7° |
| CAB | CAF | CAE | H11 | 180.0° | 179.7° |
| CAF | CAB | CAA | H9 | 179.9° | 180.0° |
| CAB | CAF | CAE | H12 | 179.7° | 179.8° |
| CAE | CAF | CAB | H10 | 179.4° | 179.7° |
| H1 | CAM | H2 | H3 | 120.0° | 120.0° |
| H4 | CAI | H5 | H6 | 120.0° | 120.0° |
| H8 | CAC | CAA | H9 | 1.7° | 0.0° |
| H9 | CAA | CAB | H10 | 0.1° | 0.0° |
| H10 | CAB | CAF | H11 | 0.6° | 0.0° |
| H11 | CAF | CAE | H12 | 0.3° | 0.0° |
