QFJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | CAH | sing | 1.51Å | 1.57Å | |
| CAI | CAK | sing | 1.53Å | 1.52Å | |
| OAJ | CAH | doub | 1.21Å | 1.12Å | |
| CAH | SAG | sing | 1.71Å | 1.86Å | |
| SAG | CAF | sing | 1.81Å | 1.87Å | |
| CAF | CAE | sing | 1.53Å | 1.56Å | |
| CAC | NAB | sing | 1.47Å | 1.46Å | |
| CAE | NAB | sing | 1.47Å | 1.46Å | |
| NAB | CAD | sing | 1.47Å | 1.43Å | |
| NAB | CAA | sing | 1.47Å | 1.48Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.09Å | 1.10Å | |
| CAC | H5 | sing | 1.09Å | 1.10Å | |
| CAC | H6 | sing | 1.09Å | 1.10Å | |
| CAD | H7 | sing | 1.09Å | 1.10Å | |
| CAD | H8 | sing | 1.09Å | 1.10Å | |
| CAD | H9 | sing | 1.09Å | 1.10Å | |
| CAE | H10 | sing | 1.09Å | 1.10Å | |
| CAE | H11 | sing | 1.09Å | 1.10Å | |
| CAF | H12 | sing | 1.09Å | 1.10Å | |
| CAF | H13 | sing | 1.09Å | 1.10Å | |
| CAI | H14 | sing | 1.09Å | 1.10Å | |
| CAI | H15 | sing | 1.09Å | 1.10Å | |
| CAK | H16 | sing | 1.09Å | 1.10Å | |
| CAK | H17 | sing | 1.09Å | 1.10Å | |
| CAK | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAI | CAK | 95.4° | 109.5° |
| CAI | CAH | OAJ | 121.4° | 120.0° |
| CAI | CAH | SAG | 126.2° | 120.0° |
| CAH | CAI | H14 | 112.9° | 109.5° |
| CAH | CAI | H15 | 112.9° | 109.5° |
| CAK | CAI | H14 | 112.9° | 109.5° |
| CAK | CAI | H15 | 112.8° | 109.5° |
| CAI | CAK | H16 | 109.5° | 109.5° |
| CAI | CAK | H17 | 109.5° | 109.5° |
| CAI | CAK | H18 | 109.4° | 109.5° |
| OAJ | CAH | SAG | 112.2° | 120.0° |
| CAH | SAG | CAF | 112.8° | 100.0° |
| SAG | CAF | CAE | 126.2° | 109.4° |
| SAG | CAF | H12 | 105.1° | 109.5° |
| SAG | CAF | H13 | 105.2° | 109.5° |
| CAF | CAE | NAB | 120.9° | 109.5° |
| CAF | CAE | H10 | 106.5° | 109.5° |
| CAF | CAE | H11 | 106.6° | 109.5° |
| CAE | CAF | H12 | 105.2° | 109.4° |
| CAE | CAF | H13 | 105.1° | 109.4° |
| CAC | NAB | CAE | 108.4° | 109.5° |
| CAC | NAB | CAD | 109.7° | 109.5° |
| CAC | NAB | CAA | 107.1° | 109.5° |
| NAB | CAC | H4 | 109.5° | 109.5° |
| NAB | CAC | H5 | 109.5° | 109.5° |
| NAB | CAC | H6 | 109.4° | 109.5° |
| CAE | NAB | CAD | 105.2° | 109.5° |
| CAE | NAB | CAA | 113.7° | 109.5° |
| NAB | CAE | H10 | 106.5° | 109.5° |
| NAB | CAE | H11 | 106.6° | 109.5° |
| CAD | NAB | CAA | 112.7° | 109.5° |
| NAB | CAD | H7 | 109.5° | 109.5° |
| NAB | CAD | H8 | 109.5° | 109.5° |
| NAB | CAD | H9 | 109.5° | 109.5° |
| NAB | CAA | H1 | 109.5° | 109.5° |
| NAB | CAA | H2 | 109.5° | 109.5° |
| NAB | 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° | 109.5° |
| H4 | CAC | H5 | 109.5° | 109.5° |
| H4 | CAC | H6 | 109.5° | 109.5° |
| H5 | CAC | H6 | 109.5° | 109.4° |
| H7 | CAD | H8 | 109.4° | 109.5° |
| H7 | CAD | H9 | 109.5° | 109.4° |
| H8 | CAD | H9 | 109.5° | 109.5° |
| H10 | CAE | H11 | 109.5° | 109.5° |
| H12 | CAF | H13 | 109.4° | 109.5° |
| H14 | CAI | H15 | 109.5° | 109.4° |
| H16 | CAK | H17 | 109.4° | 109.4° |
| H16 | CAK | H18 | 109.5° | 109.5° |
| H17 | CAK | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAI | CAK | H14 | 117.6° | 120.0° |
| CAH | CAI | CAK | H15 | 117.6° | 120.0° |
| CAI | CAH | OAJ | SAG | 175.6° | 180.0° |
| CAI | CAH | SAG | CAF | 130.4° | 180.0° |
| CAH | CAI | H14 | H15 | 126.6° | 120.0° |
| CAH | CAI | CAK | H16 | 180.0° | 60.0° |
| CAH | CAI | CAK | H17 | 60.0° | 60.0° |
| CAH | CAI | CAK | H18 | 60.0° | 180.0° |
| CAK | CAI | CAH | OAJ | 172.8° | 0.0° |
| CAK | CAI | CAH | SAG | 12.3° | 180.0° |
| CAK | CAI | H14 | H15 | 126.6° | 120.0° |
| CAI | CAK | H16 | H17 | 120.0° | 119.9° |
| CAI | CAK | H16 | H18 | 120.0° | 120.0° |
| CAI | CAK | H17 | H18 | 120.0° | 120.0° |
| OAJ | CAH | SAG | CAF | 54.3° | 0.0° |
| OAJ | CAH | CAI | H14 | 55.1° | 120.0° |
| OAJ | CAH | CAI | H15 | 69.6° | 120.0° |
| CAH | SAG | CAF | CAE | 139.6° | 180.0° |
| CAH | SAG | CAF | H12 | 98.2° | 60.0° |
| CAH | SAG | CAF | H13 | 17.3° | 60.0° |
| SAG | CAH | CAI | H14 | 129.9° | 60.0° |
| SAG | CAH | CAI | H15 | 105.3° | 60.0° |
| SAG | CAF | CAE | H12 | 122.2° | 120.0° |
| SAG | CAF | CAE | H13 | 122.3° | 120.0° |
| SAG | CAF | CAE | NAB | 36.6° | 180.0° |
| SAG | CAF | CAE | H10 | 85.0° | 60.0° |
| SAG | CAF | CAE | H11 | 158.2° | 60.0° |
| SAG | CAF | H12 | H13 | 112.5° | 120.1° |
| CAF | CAE | NAB | CAC | 57.6° | 60.0° |
| CAF | CAE | NAB | H10 | 121.6° | 120.0° |
| CAF | CAE | NAB | H11 | 121.6° | 120.0° |
| CAF | CAE | NAB | CAD | 59.7° | 60.0° |
| CAF | CAE | NAB | CAA | 176.6° | 180.0° |
| CAF | CAE | H10 | H11 | 114.8° | 120.0° |
| CAE | CAF | H12 | H13 | 112.5° | 119.9° |
| CAC | NAB | CAE | CAD | 117.3° | 120.0° |
| CAC | NAB | CAE | CAA | 119.0° | 120.0° |
| CAC | NAB | CAD | CAA | 119.2° | 120.0° |
| CAC | NAB | CAA | H1 | 180.0° | 60.0° |
| CAC | NAB | CAA | H2 | 60.0° | 179.9° |
| CAC | NAB | CAA | H3 | 60.0° | 60.0° |
| NAB | CAC | H4 | H5 | 120.0° | 120.0° |
| NAB | CAC | H4 | H6 | 120.0° | 120.1° |
| NAB | CAC | H5 | H6 | 120.0° | 120.0° |
| CAC | NAB | CAD | H7 | 180.0° | 60.0° |
| CAC | NAB | CAD | H8 | 60.0° | 180.0° |
| CAC | NAB | CAD | H9 | 60.0° | 59.9° |
| CAC | NAB | CAE | H10 | 64.0° | 60.0° |
| CAC | NAB | CAE | H11 | 179.2° | 180.0° |
| CAE | NAB | CAD | CAA | 124.4° | 120.0° |
| CAE | NAB | CAA | H1 | 60.3° | 60.0° |
| CAE | NAB | CAA | H2 | 179.7° | 60.0° |
| CAE | NAB | CAA | H3 | 59.7° | 180.0° |
| CAE | NAB | CAC | H4 | 180.0° | 60.0° |
| CAE | NAB | CAC | H5 | 60.0° | 180.0° |
| CAE | NAB | CAC | H6 | 60.0° | 60.0° |
| CAE | NAB | CAD | H7 | 63.6° | 180.0° |
| CAE | NAB | CAD | H8 | 56.4° | 60.0° |
| CAE | NAB | CAD | H9 | 176.4° | 60.0° |
| NAB | CAE | H10 | H11 | 114.8° | 120.0° |
| NAB | CAE | CAF | H12 | 158.8° | 60.0° |
| NAB | CAE | CAF | H13 | 85.7° | 60.0° |
| CAD | NAB | CAA | H1 | 59.3° | 179.9° |
| CAD | NAB | CAA | H2 | 60.7° | 60.0° |
| CAD | NAB | CAA | H3 | 179.3° | 60.0° |
| CAD | NAB | CAC | H4 | 65.7° | 180.0° |
| CAD | NAB | CAC | H5 | 54.3° | 60.0° |
| CAD | NAB | CAC | H6 | 174.3° | 59.9° |
| NAB | CAD | H7 | H8 | 120.0° | 120.0° |
| NAB | CAD | H7 | H9 | 120.0° | 120.0° |
| NAB | CAD | H8 | H9 | 120.0° | 120.1° |
| CAD | NAB | CAE | H10 | 178.7° | 180.0° |
| CAD | NAB | CAE | H11 | 62.0° | 60.0° |
| NAB | CAA | H1 | H2 | 120.0° | 120.0° |
| NAB | CAA | H1 | H3 | 120.0° | 120.0° |
| NAB | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | NAB | CAC | H4 | 57.0° | 60.0° |
| CAA | NAB | CAC | H5 | 176.9° | 60.0° |
| CAA | NAB | CAC | H6 | 63.0° | 180.0° |
| CAA | NAB | CAD | H7 | 60.8° | 60.0° |
| CAA | NAB | CAD | H8 | 179.2° | 60.0° |
| CAA | NAB | CAD | H9 | 59.2° | 180.0° |
| CAA | NAB | CAE | H10 | 55.0° | 60.0° |
| CAA | NAB | CAE | H11 | 61.8° | 60.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAC | H5 | H6 | 120.0° | 120.0° |
| H7 | CAD | H8 | H9 | 120.0° | 119.9° |
| H10 | CAE | CAF | H12 | 37.2° | 60.0° |
| H10 | CAE | CAF | H13 | 152.7° | 180.0° |
| H11 | CAE | CAF | H12 | 79.6° | 180.0° |
| H11 | CAE | CAF | H13 | 35.9° | 60.0° |
| H14 | CAI | CAK | H16 | 62.4° | 180.0° |
| H14 | CAI | CAK | H17 | 177.6° | 60.0° |
| H14 | CAI | CAK | H18 | 57.6° | 60.0° |
| H15 | CAI | CAK | H16 | 62.3° | 60.0° |
| H15 | CAI | CAK | H17 | 57.6° | 180.0° |
| H15 | CAI | CAK | H18 | 177.6° | 60.0° |
| H16 | CAK | H17 | H18 | 120.0° | 120.0° |
