KWQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAH | sing | 1.53Å | 1.47Å | |
| CAG | NAJ | sing | 1.47Å | 1.49Å | |
| CAH | CAL | sing | 1.51Å | 1.33Å | |
| NAJ | CAQ | sing | 1.47Å | 1.45Å | |
| CAL | CAO | sing | 1.45Å | 1.31Å | Aromatic |
| CAL | CAM | doub | 1.35Å | 1.34Å | Aromatic |
| CAF | CAO | doub | 1.40Å | 1.34Å | Aromatic |
| CAF | CAD | sing | 1.37Å | 1.40Å | Aromatic |
| CAO | CAN | sing | 1.42Å | 1.33Å | Aromatic |
| CAQ | CAM | sing | 1.51Å | 1.40Å | |
| CAQ | CAI | sing | 1.53Å | 1.54Å | |
| CAM | NAK | sing | 1.37Å | 1.33Å | Aromatic |
| CAD | CAC | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAP | sing | 1.53Å | 1.54Å | |
| CAN | NAK | sing | 1.37Å | 1.33Å | Aromatic |
| CAN | CAE | doub | 1.39Å | 1.35Å | Aromatic |
| CAC | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAA | CAP | sing | 1.53Å | 1.53Å | |
| CAP | CAB | sing | 1.53Å | 1.53Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAP | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| CAI | H8 | sing | 1.09Å | 1.10Å | |
| CAI | H9 | sing | 1.09Å | 1.10Å | |
| CAQ | H10 | sing | 1.09Å | 1.10Å | |
| NAK | H11 | sing | 0.97Å | 1.00Å | |
| CAE | H12 | sing | 1.08Å | 1.08Å | |
| CAC | H13 | sing | 1.08Å | 1.08Å | |
| CAD | H14 | sing | 1.08Å | 1.08Å | |
| CAF | H15 | sing | 1.08Å | 1.08Å | |
| CAH | H16 | sing | 1.09Å | 1.10Å | |
| CAH | H17 | sing | 1.09Å | 1.10Å | |
| CAG | H18 | sing | 1.09Å | 1.10Å | |
| CAG | H19 | sing | 1.09Å | 1.10Å | |
| NAJ | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAG | NAJ | 105.7° | 109.5° |
| CAG | CAH | CAL | 107.2° | 108.0° |
| CAG | CAH | H16 | 110.0° | 109.8° |
| CAG | CAH | H17 | 110.0° | 109.8° |
| CAH | CAG | H18 | 110.4° | 109.4° |
| CAH | CAG | H19 | 110.4° | 109.5° |
| CAG | NAJ | CAQ | 109.5° | 111.3° |
| NAJ | CAG | H18 | 110.4° | 109.5° |
| NAJ | CAG | H19 | 110.4° | 109.5° |
| CAG | NAJ | H20 | 109.5° | 111.0° |
| CAH | CAL | CAO | 127.5° | 129.3° |
| CAH | CAL | CAM | 123.0° | 123.4° |
| CAL | CAH | H16 | 110.0° | 109.7° |
| CAL | CAH | H17 | 110.0° | 109.7° |
| NAJ | CAQ | CAM | 110.7° | 108.5° |
| NAJ | CAQ | CAI | 105.2° | 109.6° |
| NAJ | CAQ | H10 | 109.2° | 109.8° |
| CAQ | NAJ | H20 | 109.5° | 111.0° |
| CAO | CAL | CAM | 109.4° | 107.2° |
| CAL | CAO | CAF | 130.8° | 132.9° |
| CAL | CAO | CAN | 107.7° | 105.9° |
| CAL | CAM | CAQ | 123.7° | 123.0° |
| CAL | CAM | NAK | 106.3° | 109.7° |
| CAO | CAF | CAD | 120.2° | 116.9° |
| CAF | CAO | CAN | 121.5° | 121.2° |
| CAO | CAF | H15 | 119.9° | 121.5° |
| CAF | CAD | CAC | 118.9° | 122.1° |
| CAF | CAD | H14 | 120.6° | 118.9° |
| CAD | CAF | H15 | 119.9° | 121.6° |
| CAO | CAN | NAK | 107.9° | 107.3° |
| CAO | CAN | CAE | 121.2° | 120.6° |
| CAM | CAQ | CAI | 113.7° | 109.6° |
| CAQ | CAM | NAK | 130.1° | 127.2° |
| CAM | CAQ | H10 | 109.8° | 109.7° |
| CAQ | CAI | CAP | 115.4° | 109.5° |
| CAQ | CAI | H8 | 107.9° | 109.5° |
| CAQ | CAI | H9 | 108.0° | 109.5° |
| CAI | CAQ | H10 | 108.0° | 109.6° |
| CAM | NAK | CAN | 108.8° | 109.8° |
| CAM | NAK | H11 | 125.6° | 125.1° |
| CAD | CAC | CAE | 117.7° | 122.3° |
| CAD | CAC | H13 | 121.2° | 118.9° |
| CAC | CAD | H14 | 120.5° | 119.0° |
| CAI | CAP | CAA | 109.5° | 109.5° |
| CAI | CAP | CAB | 110.4° | 109.5° |
| CAI | CAP | H4 | 108.9° | 109.4° |
| CAP | CAI | H8 | 108.0° | 109.4° |
| CAP | CAI | H9 | 107.9° | 109.5° |
| NAK | CAN | CAE | 130.9° | 132.1° |
| CAN | NAK | H11 | 125.6° | 125.1° |
| CAN | CAE | CAC | 120.5° | 116.9° |
| CAN | CAE | H12 | 119.7° | 121.5° |
| CAC | CAE | H12 | 119.8° | 121.5° |
| CAE | CAC | H13 | 121.1° | 118.9° |
| CAA | CAP | CAB | 110.0° | 109.5° |
| CAP | CAA | H1 | 109.5° | 109.5° |
| CAP | CAA | H2 | 109.4° | 109.5° |
| CAP | CAA | H3 | 109.5° | 109.4° |
| CAA | CAP | H4 | 109.0° | 109.5° |
| CAB | CAP | H4 | 109.0° | 109.5° |
| CAP | CAB | H5 | 109.5° | 109.5° |
| CAP | CAB | H6 | 109.4° | 109.5° |
| CAP | CAB | H7 | 109.5° | 109.4° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.4° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.6° |
| H5 | CAB | H7 | 109.5° | 109.5° |
| H6 | CAB | H7 | 109.5° | 109.4° |
| H8 | CAI | H9 | 109.5° | 109.5° |
| H16 | CAH | H17 | 109.5° | 109.7° |
| H18 | CAG | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAG | NAJ | H18 | 119.4° | 120.0° |
| CAH | CAG | NAJ | H19 | 119.4° | 120.0° |
| CAG | CAH | CAL | H16 | 119.7° | 119.7° |
| CAG | CAH | CAL | H17 | 119.6° | 119.6° |
| CAH | CAG | NAJ | CAQ | 69.2° | 71.4° |
| CAG | CAH | CAL | CAO | 151.8° | 164.2° |
| CAG | CAH | CAL | CAM | 32.3° | 15.7° |
| CAG | CAH | H16 | H17 | 121.0° | 120.7° |
| CAH | CAG | H18 | H19 | 121.7° | 120.0° |
| CAH | CAG | NAJ | H20 | 50.7° | 164.5° |
| NAJ | CAG | CAH | CAL | 63.0° | 49.0° |
| CAG | NAJ | CAQ | H20 | 120.0° | 124.2° |
| CAG | NAJ | CAQ | CAM | 39.6° | 51.7° |
| CAG | NAJ | CAQ | CAI | 83.7° | 171.3° |
| CAG | NAJ | CAQ | H10 | 160.7° | 68.2° |
| NAJ | CAG | CAH | H16 | 177.3° | 168.6° |
| NAJ | CAG | CAH | H17 | 56.6° | 70.7° |
| NAJ | CAG | H18 | H19 | 121.8° | 120.0° |
| CAH | CAL | CAO | CAM | 176.3° | 179.9° |
| CAH | CAL | CAO | CAF | 3.3° | 0.2° |
| CAH | CAL | CAO | CAN | 176.6° | 179.8° |
| CAH | CAL | CAM | CAQ | 3.7° | 0.2° |
| CAH | CAL | CAM | NAK | 176.5° | 179.7° |
| CAL | CAH | H16 | H17 | 121.0° | 120.7° |
| CAL | CAH | CAG | H18 | 177.5° | 71.1° |
| CAL | CAH | CAG | H19 | 56.4° | 169.0° |
| NAJ | CAQ | CAM | CAL | 7.1° | 16.8° |
| NAJ | CAQ | CAM | CAI | 118.3° | 119.6° |
| NAJ | CAQ | CAM | H10 | 120.6° | 119.9° |
| NAJ | CAQ | CAI | H10 | 116.5° | 120.6° |
| NAJ | CAQ | CAM | NAK | 173.1° | 163.4° |
| NAJ | CAQ | CAI | CAP | 159.4° | 66.0° |
| NAJ | CAQ | CAI | H8 | 79.7° | 174.0° |
| NAJ | CAQ | CAI | H9 | 38.5° | 54.0° |
| CAQ | NAJ | CAG | H18 | 171.4° | 48.6° |
| CAQ | NAJ | CAG | H19 | 50.2° | 168.7° |
| CAL | CAO | CAF | CAN | 179.9° | 180.0° |
| CAL | CAO | CAF | CAD | 179.9° | 180.0° |
| CAO | CAL | CAM | CAQ | 179.8° | 179.9° |
| CAO | CAL | CAM | NAK | 0.0° | 0.2° |
| CAL | CAO | CAN | NAK | 0.5° | 0.0° |
| CAL | CAO | CAN | CAE | 179.8° | 180.0° |
| CAL | CAO | CAF | H15 | 0.1° | 0.0° |
| CAO | CAL | CAH | H16 | 32.1° | 44.5° |
| CAO | CAL | CAH | H17 | 88.5° | 76.2° |
| CAM | CAL | CAO | CAF | 179.6° | 179.9° |
| CAM | CAL | CAO | CAN | 0.3° | 0.1° |
| CAL | CAM | CAQ | NAK | 179.8° | 179.9° |
| CAL | CAM | CAQ | CAI | 111.1° | 136.4° |
| CAL | CAM | NAK | CAN | 0.3° | 0.2° |
| CAL | CAM | CAQ | H10 | 127.8° | 103.2° |
| CAL | CAM | NAK | H11 | 179.7° | 179.9° |
| CAM | CAL | CAH | H16 | 152.0° | 135.4° |
| CAM | CAL | CAH | H17 | 87.3° | 104.0° |
| CAO | CAF | CAD | H15 | 180.0° | 180.0° |
| CAO | CAF | CAD | CAC | 0.1° | 0.1° |
| CAF | CAO | CAN | NAK | 179.4° | 180.0° |
| CAF | CAO | CAN | CAE | 0.3° | 0.0° |
| CAO | CAF | CAD | H14 | 179.9° | 180.0° |
| CAD | CAF | CAO | CAN | 0.2° | 0.0° |
| CAF | CAD | CAC | H14 | 180.0° | 179.9° |
| CAF | CAD | CAC | CAE | 0.2° | 0.1° |
| CAF | CAD | CAC | H13 | 179.8° | 180.0° |
| CAO | CAN | NAK | CAM | 0.5° | 0.1° |
| CAO | CAN | NAK | CAE | 179.7° | 180.0° |
| CAO | CAN | CAE | CAC | 0.4° | 0.1° |
| CAO | CAN | NAK | H11 | 179.5° | 180.0° |
| CAO | CAN | CAE | H12 | 179.7° | 180.0° |
| CAN | CAO | CAF | H15 | 179.8° | 180.0° |
| CAM | CAQ | CAI | H10 | 122.2° | 120.5° |
| CAM | CAQ | CAI | CAP | 38.0° | 175.0° |
| CAQ | CAM | NAK | CAN | 179.5° | 180.0° |
| CAM | CAQ | CAI | H8 | 158.9° | 55.0° |
| CAM | CAQ | CAI | H9 | 82.8° | 65.0° |
| CAQ | CAM | NAK | H11 | 0.5° | 0.0° |
| CAM | CAQ | NAJ | H20 | 80.4° | 175.9° |
| CAI | CAQ | CAM | NAK | 68.6° | 43.7° |
| CAQ | CAI | CAP | H8 | 120.9° | 120.0° |
| CAQ | CAI | CAP | H9 | 120.9° | 120.0° |
| CAQ | CAI | CAP | CAA | 136.4° | 175.0° |
| CAQ | CAI | CAP | CAB | 102.3° | 64.9° |
| CAQ | CAI | CAP | H4 | 17.3° | 55.0° |
| CAQ | CAI | H8 | H9 | 117.3° | 120.0° |
| CAI | CAQ | NAJ | H20 | 156.3° | 64.5° |
| CAM | NAK | CAN | H11 | 180.0° | 180.0° |
| CAM | NAK | CAN | CAE | 179.8° | 179.9° |
| NAK | CAM | CAQ | H10 | 52.5° | 76.7° |
| CAD | CAC | CAE | CAN | 0.3° | 0.1° |
| CAD | CAC | CAE | H13 | 180.0° | 179.9° |
| CAD | CAC | CAE | H12 | 179.7° | 180.0° |
| CAC | CAD | CAF | H15 | 179.9° | 179.9° |
| CAI | CAP | CAA | CAB | 121.5° | 120.0° |
| CAI | CAP | CAA | H4 | 119.0° | 119.9° |
| CAI | CAP | CAB | H4 | 119.6° | 119.9° |
| CAI | CAP | CAA | H1 | 180.0° | 180.0° |
| CAI | CAP | CAA | H2 | 60.0° | 59.9° |
| CAI | CAP | CAA | H3 | 60.0° | 60.0° |
| CAI | CAP | CAB | H5 | 180.0° | 60.1° |
| CAI | CAP | CAB | H6 | 60.0° | 60.0° |
| CAI | CAP | CAB | H7 | 60.0° | 179.9° |
| CAP | CAI | H8 | H9 | 117.3° | 120.0° |
| CAP | CAI | CAQ | H10 | 84.2° | 54.5° |
| NAK | CAN | CAE | CAC | 179.3° | 180.0° |
| NAK | CAN | CAE | H12 | 0.7° | 0.1° |
| CAN | CAE | CAC | H12 | 180.0° | 179.9° |
| CAE | CAN | NAK | H11 | 0.1° | 0.1° |
| CAN | CAE | CAC | H13 | 179.7° | 180.0° |
| CAE | CAC | CAD | H14 | 179.8° | 180.0° |
| CAA | CAP | CAB | H4 | 119.5° | 120.1° |
| CAP | CAA | H1 | H2 | 120.0° | 120.1° |
| CAP | CAA | H1 | H3 | 120.0° | 119.9° |
| CAP | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAP | CAB | H5 | 59.1° | 60.0° |
| CAA | CAP | CAB | H6 | 179.1° | 179.9° |
| CAA | CAP | CAB | H7 | 61.0° | 60.0° |
| CAA | CAP | CAI | H8 | 102.7° | 65.0° |
| CAA | CAP | CAI | H9 | 15.5° | 55.0° |
| CAB | CAP | CAA | H1 | 58.5° | 60.0° |
| CAB | CAP | CAA | H2 | 61.5° | 180.0° |
| CAB | CAP | CAA | H3 | 178.5° | 60.0° |
| CAP | CAB | H5 | H6 | 120.0° | 120.1° |
| CAP | CAB | H5 | H7 | 120.0° | 119.9° |
| CAP | CAB | H6 | H7 | 120.0° | 119.9° |
| CAB | CAP | CAI | H8 | 18.5° | 55.0° |
| CAB | CAP | CAI | H9 | 136.8° | 175.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAP | H4 | 61.0° | 60.1° |
| H2 | CAA | CAP | H4 | 179.0° | 60.0° |
| H3 | CAA | CAP | H4 | 59.0° | 180.0° |
| H4 | CAP | CAB | H5 | 60.4° | 180.0° |
| H4 | CAP | CAB | H6 | 59.6° | 59.9° |
| H4 | CAP | CAB | H7 | 179.6° | 60.0° |
| H4 | CAP | CAI | H8 | 138.2° | 175.0° |
| H4 | CAP | CAI | H9 | 103.6° | 65.0° |
| H5 | CAB | H6 | H7 | 120.0° | 120.0° |
| H8 | CAI | CAQ | H10 | 36.7° | 65.4° |
| H9 | CAI | CAQ | H10 | 155.0° | 174.6° |
| H10 | CAQ | NAJ | H20 | 40.7° | 56.0° |
| H12 | CAE | CAC | H13 | 0.2° | 0.1° |
| H13 | CAC | CAD | H14 | 0.2° | 0.1° |
| H14 | CAD | CAF | H15 | 0.1° | 0.0° |
| H16 | CAH | CAG | H18 | 57.9° | 48.6° |
| H16 | CAH | CAG | H19 | 63.3° | 71.4° |
| H17 | CAH | CAG | H18 | 62.8° | 169.3° |
| H17 | CAH | CAG | H19 | 176.1° | 49.3° |
| H18 | CAG | NAJ | H20 | 68.7° | 75.5° |
| H19 | CAG | NAJ | H20 | 170.2° | 44.5° |
