QBF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAI | CAH | sing | 1.36Å | 1.36Å | |
| OAJ | CAK | sing | 1.43Å | 1.43Å | |
| OAJ | CAG | sing | 1.36Å | 1.36Å | |
| CAH | CAG | doub | 1.39Å | 1.37Å | Aromatic |
| CAH | CAC | sing | 1.39Å | 1.38Å | Aromatic |
| CAG | CAF | sing | 1.39Å | 1.41Å | Aromatic |
| OAB | CAC | sing | 1.36Å | 1.36Å | |
| OAB | CAA | sing | 1.43Å | 1.42Å | |
| CAC | CAD | doub | 1.39Å | 1.39Å | Aromatic |
| CAF | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | CAL | sing | 1.51Å | 1.41Å | |
| CAL | CAM | sing | 1.53Å | 1.53Å | |
| CAM | CAN | sing | 1.53Å | 1.55Å | |
| CAN | OAO | sing | 1.43Å | 1.45Å | |
| 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 | |
| CAK | H6 | sing | 1.09Å | 1.10Å | |
| CAK | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H8 | sing | 1.09Å | 1.10Å | |
| CAL | H9 | sing | 1.09Å | 1.10Å | |
| CAL | H10 | sing | 1.09Å | 1.10Å | |
| CAM | H11 | sing | 1.09Å | 1.10Å | |
| CAM | H12 | sing | 1.09Å | 1.10Å | |
| CAN | H13 | sing | 1.09Å | 1.10Å | |
| CAN | H14 | sing | 1.09Å | 1.10Å | |
| OAI | H15 | sing | 0.97Å | 0.95Å | |
| OAO | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAI | CAH | CAG | 119.2° | 120.1° |
| OAI | CAH | CAC | 118.7° | 120.1° |
| CAH | OAI | H15 | 109.5° | 114.0° |
| CAK | OAJ | CAG | 111.7° | 117.0° |
| OAJ | CAK | H6 | 109.5° | 109.5° |
| OAJ | CAK | H7 | 109.4° | 109.5° |
| OAJ | CAK | H8 | 109.5° | 109.5° |
| OAJ | CAG | CAH | 114.2° | 120.1° |
| OAJ | CAG | CAF | 126.0° | 120.0° |
| CAG | CAH | CAC | 122.0° | 119.8° |
| CAH | CAG | CAF | 119.8° | 119.9° |
| CAH | CAC | OAB | 115.4° | 120.1° |
| CAH | CAC | CAD | 119.3° | 119.9° |
| CAG | CAF | CAE | 118.2° | 120.1° |
| CAG | CAF | H5 | 120.9° | 120.0° |
| CAC | OAB | CAA | 115.0° | 117.0° |
| OAB | CAC | CAD | 125.3° | 120.0° |
| OAB | CAA | H1 | 109.5° | 109.5° |
| OAB | CAA | H2 | 109.5° | 109.5° |
| OAB | CAA | H3 | 109.4° | 109.5° |
| CAC | CAD | CAE | 119.5° | 120.1° |
| CAC | CAD | H4 | 120.2° | 120.0° |
| CAF | CAE | CAD | 121.0° | 120.2° |
| CAF | CAE | CAL | 124.1° | 119.9° |
| CAE | CAF | H5 | 120.9° | 120.0° |
| CAD | CAE | CAL | 114.9° | 119.9° |
| CAE | CAD | H4 | 120.2° | 119.9° |
| CAE | CAL | CAM | 115.5° | 109.5° |
| CAE | CAL | H9 | 107.9° | 109.4° |
| CAE | CAL | H10 | 107.9° | 109.5° |
| CAL | CAM | CAN | 108.5° | 109.5° |
| CAM | CAL | H9 | 107.9° | 109.5° |
| CAM | CAL | H10 | 107.9° | 109.5° |
| CAL | CAM | H11 | 109.7° | 109.4° |
| CAL | CAM | H12 | 109.7° | 109.5° |
| CAM | CAN | OAO | 111.4° | 109.5° |
| CAN | CAM | H11 | 109.7° | 109.5° |
| CAN | CAM | H12 | 109.7° | 109.5° |
| CAM | CAN | H13 | 109.0° | 109.5° |
| CAM | CAN | H14 | 109.0° | 109.5° |
| OAO | CAN | H13 | 109.0° | 109.4° |
| OAO | CAN | H14 | 109.0° | 109.4° |
| CAN | OAO | H16 | 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 | CAK | H7 | 109.5° | 109.5° |
| H6 | CAK | H8 | 109.4° | 109.5° |
| H7 | CAK | H8 | 109.4° | 109.4° |
| H9 | CAL | H10 | 109.5° | 109.4° |
| H11 | CAM | H12 | 109.5° | 109.5° |
| H13 | CAN | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAI | CAH | CAG | OAJ | 2.0° | 0.1° |
| OAI | CAH | CAG | CAC | 177.3° | 180.0° |
| OAI | CAH | CAG | CAF | 180.0° | 180.0° |
| OAI | CAH | CAC | OAB | 1.9° | 0.3° |
| OAI | CAH | CAC | CAD | 179.1° | 179.9° |
| CAK | OAJ | CAG | CAH | 179.2° | 180.0° |
| CAK | OAJ | CAG | CAF | 2.9° | 0.0° |
| OAJ | CAK | H6 | H7 | 120.0° | 120.0° |
| OAJ | CAK | H6 | H8 | 120.0° | 120.0° |
| OAJ | CAK | H7 | H8 | 120.0° | 120.0° |
| OAJ | CAG | CAH | CAF | 178.1° | 179.9° |
| OAJ | CAG | CAH | CAC | 179.3° | 179.9° |
| OAJ | CAG | CAF | CAE | 179.7° | 180.0° |
| OAJ | CAG | CAF | H5 | 0.2° | 0.1° |
| CAG | OAJ | CAK | H6 | 180.0° | 60.0° |
| CAG | OAJ | CAK | H7 | 60.0° | 60.0° |
| CAG | OAJ | CAK | H8 | 60.0° | 180.0° |
| CAG | CAH | CAC | OAB | 179.2° | 179.7° |
| CAG | CAH | CAC | CAD | 1.8° | 0.1° |
| CAH | CAG | CAF | CAE | 1.9° | 0.0° |
| CAH | CAG | CAF | H5 | 178.1° | 180.0° |
| CAG | CAH | OAI | H15 | 180.0° | 90.0° |
| CAC | CAH | CAG | CAF | 2.6° | 0.0° |
| CAH | CAC | OAB | CAD | 178.9° | 179.7° |
| CAH | CAC | OAB | CAA | 179.1° | 179.7° |
| CAH | CAC | CAD | CAE | 0.3° | 0.1° |
| CAH | CAC | CAD | H4 | 179.7° | 180.0° |
| CAC | CAH | OAI | H15 | 2.6° | 90.0° |
| CAG | CAF | CAE | H5 | 180.0° | 180.0° |
| CAG | CAF | CAE | CAD | 0.5° | 0.0° |
| CAG | CAF | CAE | CAL | 178.6° | 180.0° |
| OAB | CAC | CAD | CAE | 179.2° | 179.7° |
| CAC | OAB | CAA | H1 | 180.0° | 60.0° |
| CAC | OAB | CAA | H2 | 60.0° | 60.0° |
| CAC | OAB | CAA | H3 | 60.0° | 180.0° |
| OAB | CAC | CAD | H4 | 0.8° | 0.3° |
| CAA | OAB | CAC | CAD | 2.0° | 0.0° |
| OAB | CAA | H1 | H2 | 120.0° | 120.0° |
| OAB | CAA | H1 | H3 | 120.0° | 120.0° |
| OAB | CAA | H2 | H3 | 120.0° | 120.0° |
| CAC | CAD | CAE | CAF | 0.4° | 0.0° |
| CAC | CAD | CAE | H4 | 180.0° | 179.9° |
| CAC | CAD | CAE | CAL | 179.5° | 180.0° |
| CAF | CAE | CAD | CAL | 179.2° | 180.0° |
| CAF | CAE | CAL | CAM | 8.1° | 90.0° |
| CAF | CAE | CAD | H4 | 179.6° | 180.0° |
| CAF | CAE | CAL | H9 | 128.9° | 30.0° |
| CAF | CAE | CAL | H10 | 112.8° | 149.9° |
| CAD | CAE | CAL | CAM | 171.1° | 90.0° |
| CAD | CAE | CAF | H5 | 179.5° | 180.0° |
| CAD | CAE | CAL | H9 | 50.2° | 150.0° |
| CAD | CAE | CAL | H10 | 68.0° | 30.0° |
| CAE | CAL | CAM | H9 | 120.9° | 120.0° |
| CAE | CAL | CAM | H10 | 120.9° | 120.0° |
| CAE | CAL | CAM | CAN | 177.8° | 180.0° |
| CAL | CAE | CAD | H4 | 0.5° | 0.0° |
| CAL | CAE | CAF | H5 | 1.4° | 0.0° |
| CAE | CAL | H9 | H10 | 117.2° | 120.0° |
| CAE | CAL | CAM | H11 | 62.3° | 60.0° |
| CAE | CAL | CAM | H12 | 58.0° | 60.0° |
| CAL | CAM | CAN | H11 | 119.8° | 120.0° |
| CAL | CAM | CAN | H12 | 119.8° | 120.0° |
| CAL | CAM | CAN | OAO | 178.7° | 180.0° |
| CAM | CAL | H9 | H10 | 117.3° | 120.0° |
| CAL | CAM | H11 | H12 | 120.5° | 120.0° |
| CAL | CAM | CAN | H13 | 61.0° | 60.1° |
| CAL | CAM | CAN | H14 | 58.4° | 60.0° |
| CAM | CAN | OAO | H13 | 120.3° | 120.0° |
| CAM | CAN | OAO | H14 | 120.3° | 120.0° |
| CAN | CAM | CAL | H9 | 57.0° | 60.0° |
| CAN | CAM | CAL | H10 | 61.3° | 60.0° |
| CAN | CAM | H11 | H12 | 120.5° | 120.0° |
| CAM | CAN | H13 | H14 | 119.1° | 120.1° |
| CAM | CAN | OAO | H16 | 180.0° | 180.0° |
| OAO | CAN | CAM | H11 | 58.9° | 60.0° |
| OAO | CAN | CAM | H12 | 61.5° | 60.0° |
| OAO | CAN | H13 | H14 | 119.1° | 119.9° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H6 | CAK | H7 | H8 | 120.0° | 120.0° |
| H9 | CAL | CAM | H11 | 176.8° | 180.0° |
| H9 | CAL | CAM | H12 | 62.8° | 60.0° |
| H10 | CAL | CAM | H11 | 58.6° | 60.1° |
| H10 | CAL | CAM | H12 | 178.9° | 180.0° |
| H11 | CAM | CAN | H13 | 179.2° | 180.0° |
| H11 | CAM | CAN | H14 | 61.4° | 60.0° |
| H12 | CAM | CAN | H13 | 58.8° | 59.9° |
| H12 | CAM | CAN | H14 | 178.2° | 180.0° |
| H13 | CAN | OAO | H16 | 59.7° | 60.0° |
| H14 | CAN | OAO | H16 | 59.7° | 60.0° |
