QPR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAE | doub | 1.39Å | 1.39Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAK | doub | 1.39Å | 1.34Å | Aromatic |
| CAG | CAL | doub | 1.39Å | 1.33Å | Aromatic |
| CAK | CAL | sing | 1.40Å | 1.35Å | Aromatic |
| CAK | CAJ | sing | 1.48Å | 1.35Å | Aromatic |
| CAL | NAM | sing | 1.38Å | 1.34Å | Aromatic |
| OAC | CAI | doub | 1.21Å | 1.24Å | |
| CAJ | CAI | sing | 1.42Å | 1.36Å | |
| CAJ | CAH | doub | 1.38Å | 1.34Å | Aromatic |
| NAM | CAB | sing | 1.47Å | 1.49Å | |
| NAM | CAH | sing | 1.35Å | 1.34Å | Aromatic |
| CAI | CAA | sing | 1.51Å | 1.54Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAD | H7 | sing | 1.08Å | 1.08Å | |
| CAE | H8 | sing | 1.08Å | 1.08Å | |
| CAF | H9 | sing | 1.08Å | 1.08Å | |
| CAG | H10 | sing | 1.08Å | 1.08Å | |
| CAH | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAD | CAF | 119.6° | 120.3° |
| CAD | CAE | CAG | 117.8° | 120.7° |
| CAE | CAD | H7 | 120.2° | 119.9° |
| CAD | CAE | H8 | 121.1° | 119.7° |
| CAD | CAF | CAK | 120.3° | 119.7° |
| CAF | CAD | H7 | 120.2° | 119.9° |
| CAD | CAF | H9 | 119.8° | 120.2° |
| CAE | CAG | CAL | 120.2° | 119.9° |
| CAG | CAE | H8 | 121.1° | 119.6° |
| CAE | CAG | H10 | 119.9° | 120.1° |
| CAF | CAK | CAL | 119.7° | 120.2° |
| CAF | CAK | CAJ | 132.9° | 134.0° |
| CAK | CAF | H9 | 119.8° | 120.2° |
| CAG | CAL | CAK | 122.2° | 119.3° |
| CAG | CAL | NAM | 129.7° | 133.0° |
| CAL | CAG | H10 | 119.9° | 120.0° |
| CAL | CAK | CAJ | 107.3° | 105.8° |
| CAK | CAL | NAM | 108.1° | 107.7° |
| CAK | CAJ | CAI | 128.0° | 126.9° |
| CAK | CAJ | CAH | 108.3° | 106.2° |
| CAL | NAM | CAB | 123.2° | 124.7° |
| CAL | NAM | CAH | 108.5° | 110.7° |
| OAC | CAI | CAJ | 123.9° | 120.0° |
| OAC | CAI | CAA | 118.8° | 120.0° |
| CAI | CAJ | CAH | 123.6° | 126.9° |
| CAJ | CAI | CAA | 117.1° | 120.0° |
| CAJ | CAH | NAM | 107.8° | 109.6° |
| CAJ | CAH | H11 | 126.1° | 125.1° |
| CAB | NAM | CAH | 128.3° | 124.6° |
| NAM | CAB | H4 | 109.5° | 109.5° |
| NAM | CAB | H5 | 109.5° | 109.5° |
| NAM | CAB | H6 | 109.4° | 109.5° |
| NAM | CAH | H11 | 126.1° | 125.2° |
| CAI | CAA | H1 | 109.5° | 109.5° |
| CAI | CAA | H2 | 109.5° | 109.5° |
| CAI | CAA | H3 | 109.4° | 109.5° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H4 | CAB | H5 | 109.5° | 109.5° |
| H4 | CAB | H6 | 109.5° | 109.4° |
| H5 | CAB | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAD | CAF | H7 | 180.0° | 179.9° |
| CAD | CAE | CAG | H8 | 180.0° | 179.9° |
| CAE | CAD | CAF | CAK | 0.2° | 0.0° |
| CAD | CAE | CAG | CAL | 0.5° | 0.0° |
| CAE | CAD | CAF | H9 | 179.8° | 179.9° |
| CAD | CAE | CAG | H10 | 179.6° | 180.0° |
| CAF | CAD | CAE | CAG | 0.1° | 0.1° |
| CAD | CAF | CAK | H9 | 180.0° | 180.0° |
| CAD | CAF | CAK | CAL | 0.3° | 0.0° |
| CAD | CAF | CAK | CAJ | 180.0° | 180.0° |
| CAF | CAD | CAE | H8 | 179.9° | 180.0° |
| CAE | CAG | CAL | H10 | 180.0° | 180.0° |
| CAE | CAG | CAL | CAK | 0.5° | 0.0° |
| CAE | CAG | CAL | NAM | 179.8° | 180.0° |
| CAG | CAE | CAD | H7 | 179.9° | 179.8° |
| CAF | CAK | CAL | CAG | 0.1° | 0.1° |
| CAF | CAK | CAL | CAJ | 179.8° | 180.0° |
| CAF | CAK | CAL | NAM | 179.5° | 180.0° |
| CAF | CAK | CAJ | CAI | 0.3° | 0.1° |
| CAF | CAK | CAJ | CAH | 179.8° | 179.9° |
| CAK | CAF | CAD | H7 | 179.8° | 179.9° |
| CAG | CAL | CAK | NAM | 179.4° | 180.0° |
| CAG | CAL | CAK | CAJ | 179.7° | 180.0° |
| CAG | CAL | NAM | CAB | 0.9° | 0.1° |
| CAG | CAL | NAM | CAH | 179.8° | 180.0° |
| CAL | CAG | CAE | H8 | 179.5° | 180.0° |
| CAL | CAK | CAJ | CAI | 179.5° | 180.0° |
| CAL | CAK | CAJ | CAH | 0.0° | 0.0° |
| CAK | CAL | NAM | CAB | 179.7° | 180.0° |
| CAK | CAL | NAM | CAH | 0.4° | 0.0° |
| CAL | CAK | CAF | H9 | 179.7° | 180.0° |
| CAK | CAL | CAG | H10 | 179.6° | 179.9° |
| CAJ | CAK | CAL | NAM | 0.3° | 0.0° |
| CAK | CAJ | CAI | OAC | 0.4° | 0.0° |
| CAK | CAJ | CAI | CAH | 179.4° | 179.9° |
| CAK | CAJ | CAH | NAM | 0.2° | 0.1° |
| CAK | CAJ | CAI | CAA | 175.2° | 180.0° |
| CAJ | CAK | CAF | H9 | 0.0° | 0.1° |
| CAK | CAJ | CAH | H11 | 179.7° | 180.0° |
| CAL | NAM | CAH | CAJ | 0.4° | 0.1° |
| CAL | NAM | CAB | CAH | 179.1° | 179.9° |
| CAL | NAM | CAB | H4 | 180.0° | 90.0° |
| CAL | NAM | CAB | H5 | 60.0° | 150.0° |
| CAL | NAM | CAB | H6 | 60.0° | 30.0° |
| NAM | CAL | CAG | H10 | 0.3° | 0.0° |
| CAL | NAM | CAH | H11 | 179.6° | 180.0° |
| OAC | CAI | CAJ | CAA | 174.8° | 180.0° |
| OAC | CAI | CAJ | CAH | 179.0° | 179.9° |
| OAC | CAI | CAA | H1 | 0.0° | 120.0° |
| OAC | CAI | CAA | H2 | 120.0° | 0.0° |
| OAC | CAI | CAA | H3 | 120.0° | 120.0° |
| CAI | CAJ | CAH | NAM | 179.2° | 180.0° |
| CAJ | CAI | CAA | H1 | 175.1° | 60.1° |
| CAJ | CAI | CAA | H2 | 55.0° | 180.0° |
| CAJ | CAI | CAA | H3 | 65.0° | 60.0° |
| CAI | CAJ | CAH | H11 | 0.8° | 0.1° |
| CAJ | CAH | NAM | CAB | 179.6° | 180.0° |
| CAJ | CAH | NAM | H11 | 180.0° | 179.9° |
| CAH | CAJ | CAI | CAA | 4.2° | 0.1° |
| NAM | CAB | H4 | H5 | 120.0° | 120.1° |
| NAM | CAB | H4 | H6 | 120.0° | 120.0° |
| NAM | CAB | H5 | H6 | 120.0° | 120.0° |
| CAB | NAM | CAH | H11 | 0.4° | 0.1° |
| CAH | NAM | CAB | H4 | 0.9° | 89.9° |
| CAH | NAM | CAB | H5 | 120.9° | 30.1° |
| CAH | NAM | CAB | H6 | 119.1° | 150.1° |
| CAI | CAA | H1 | H2 | 120.0° | 120.0° |
| CAI | CAA | H1 | H3 | 120.0° | 120.0° |
| CAI | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAB | H5 | H6 | 120.0° | 120.0° |
| H7 | CAD | CAE | H8 | 0.1° | 0.1° |
| H7 | CAD | CAF | H9 | 0.2° | 0.2° |
| H8 | CAE | CAG | H10 | 0.5° | 0.1° |
