KWH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAG | sing | 1.54Å | 1.49Å | |
| CAH | CAL | sing | 1.51Å | 1.33Å | |
| CAG | NAJ | sing | 1.47Å | 1.47Å | |
| CAE | CAC | doub | 1.37Å | 1.39Å | Aromatic |
| CAE | CAO | sing | 1.40Å | 1.34Å | Aromatic |
| CAC | CAB | sing | 1.39Å | 1.40Å | Aromatic |
| CAL | CAO | sing | 1.45Å | 1.33Å | Aromatic |
| CAL | CAM | doub | 1.35Å | 1.34Å | Aromatic |
| NAJ | CAP | sing | 1.47Å | 1.46Å | |
| CAO | CAN | doub | 1.42Å | 1.35Å | Aromatic |
| CAM | CAP | sing | 1.51Å | 1.41Å | |
| CAM | NAK | sing | 1.37Å | 1.33Å | Aromatic |
| CAB | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAP | CAI | sing | 1.53Å | 1.54Å | |
| CAN | CAD | sing | 1.39Å | 1.34Å | Aromatic |
| CAN | NAK | sing | 1.37Å | 1.34Å | Aromatic |
| CAF | CAI | sing | 1.53Å | 1.53Å | |
| CAF | CAA | sing | 1.53Å | 1.54Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAF | H4 | sing | 1.09Å | 1.10Å | |
| CAF | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAI | H7 | sing | 1.09Å | 1.10Å | |
| CAP | H8 | sing | 1.09Å | 1.10Å | |
| NAK | H9 | sing | 0.97Å | 1.00Å | |
| CAD | H10 | sing | 1.08Å | 1.08Å | |
| CAB | H11 | sing | 1.08Å | 1.08Å | |
| CAC | H12 | sing | 1.08Å | 1.08Å | |
| CAE | H13 | sing | 1.08Å | 1.08Å | |
| CAH | H14 | sing | 1.09Å | 1.10Å | |
| CAH | H15 | sing | 1.09Å | 1.10Å | |
| CAG | H16 | sing | 1.09Å | 1.10Å | |
| CAG | H17 | sing | 1.09Å | 1.10Å | |
| NAJ | H18 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | CAH | CAL | 106.5° | 108.0° |
| CAH | CAG | NAJ | 106.9° | 109.6° |
| CAG | CAH | H14 | 110.2° | 109.7° |
| CAG | CAH | H15 | 110.2° | 109.7° |
| CAH | CAG | H16 | 110.1° | 109.4° |
| CAH | CAG | H17 | 110.1° | 109.5° |
| CAH | CAL | CAO | 129.6° | 129.3° |
| CAH | CAL | CAM | 120.9° | 123.4° |
| CAL | CAH | H14 | 110.2° | 109.8° |
| CAL | CAH | H15 | 110.2° | 109.7° |
| CAG | NAJ | CAP | 109.0° | 111.4° |
| NAJ | CAG | H16 | 110.1° | 109.4° |
| NAJ | CAG | H17 | 110.1° | 109.5° |
| CAG | NAJ | H18 | 109.6° | 111.0° |
| CAC | CAE | CAO | 118.9° | 116.9° |
| CAE | CAC | CAB | 119.3° | 122.1° |
| CAE | CAC | H12 | 120.3° | 119.0° |
| CAC | CAE | H13 | 120.5° | 121.5° |
| CAE | CAO | CAL | 130.9° | 132.9° |
| CAE | CAO | CAN | 122.0° | 121.2° |
| CAO | CAE | H13 | 120.6° | 121.5° |
| CAC | CAB | CAD | 118.9° | 122.2° |
| CAC | CAB | H11 | 120.6° | 118.9° |
| CAB | CAC | H12 | 120.3° | 118.9° |
| CAO | CAL | CAM | 109.5° | 107.2° |
| CAL | CAO | CAN | 107.1° | 105.9° |
| CAL | CAM | CAP | 123.4° | 123.1° |
| CAL | CAM | NAK | 106.6° | 109.7° |
| NAJ | CAP | CAM | 113.8° | 108.6° |
| NAJ | CAP | CAI | 110.8° | 109.7° |
| NAJ | CAP | H8 | 106.4° | 109.6° |
| CAP | NAJ | H18 | 109.6° | 111.2° |
| CAO | CAN | CAD | 121.6° | 120.6° |
| CAO | CAN | NAK | 107.6° | 107.4° |
| CAP | CAM | NAK | 130.1° | 127.2° |
| CAM | CAP | CAI | 112.4° | 109.7° |
| CAM | CAP | H8 | 107.1° | 109.6° |
| CAM | NAK | CAN | 109.3° | 109.8° |
| CAM | NAK | H9 | 125.4° | 125.1° |
| CAB | CAD | CAN | 119.3° | 116.9° |
| CAB | CAD | H10 | 120.3° | 121.6° |
| CAD | CAB | H11 | 120.5° | 118.9° |
| CAP | CAI | CAF | 114.1° | 109.5° |
| CAP | CAI | H6 | 108.3° | 109.5° |
| CAP | CAI | H7 | 108.3° | 109.5° |
| CAI | CAP | H8 | 105.6° | 109.7° |
| CAD | CAN | NAK | 130.8° | 132.0° |
| CAN | CAD | H10 | 120.3° | 121.5° |
| CAN | NAK | H9 | 125.4° | 125.2° |
| CAI | CAF | CAA | 106.9° | 109.5° |
| CAI | CAF | H4 | 110.1° | 109.5° |
| CAI | CAF | H5 | 110.1° | 109.5° |
| CAF | CAI | H6 | 108.3° | 109.5° |
| CAF | CAI | H7 | 108.3° | 109.5° |
| CAF | CAA | H1 | 109.5° | 109.4° |
| CAF | CAA | H2 | 109.5° | 109.5° |
| CAF | CAA | H3 | 109.5° | 109.5° |
| CAA | CAF | H4 | 110.1° | 109.5° |
| CAA | CAF | H5 | 110.1° | 109.4° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H4 | CAF | H5 | 109.5° | 109.5° |
| H6 | CAI | H7 | 109.4° | 109.4° |
| H14 | CAH | H15 | 109.5° | 109.8° |
| H16 | CAG | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | CAH | CAL | H14 | 119.5° | 119.6° |
| CAG | CAH | CAL | H15 | 119.5° | 119.6° |
| CAH | CAG | NAJ | H16 | 119.6° | 120.0° |
| CAH | CAG | NAJ | H17 | 119.6° | 120.1° |
| CAG | CAH | CAL | CAO | 144.6° | 164.2° |
| CAG | CAH | CAL | CAM | 37.3° | 15.7° |
| CAH | CAG | NAJ | CAP | 63.0° | 71.0° |
| CAG | CAH | H14 | H15 | 121.4° | 120.7° |
| CAH | CAG | H16 | H17 | 121.2° | 119.9° |
| CAH | CAG | NAJ | H18 | 56.9° | 164.4° |
| CAL | CAH | CAG | NAJ | 68.6° | 48.9° |
| CAH | CAL | CAO | CAE | 2.0° | 0.2° |
| CAH | CAL | CAO | CAM | 178.2° | 179.9° |
| CAH | CAL | CAO | CAN | 178.2° | 179.8° |
| CAH | CAL | CAM | CAP | 0.7° | 0.2° |
| CAH | CAL | CAM | NAK | 178.7° | 179.8° |
| CAL | CAH | H14 | H15 | 121.4° | 120.7° |
| CAL | CAH | CAG | H16 | 171.8° | 71.1° |
| CAL | CAH | CAG | H17 | 51.0° | 169.0° |
| CAG | NAJ | CAP | H18 | 119.9° | 124.4° |
| CAG | NAJ | CAP | CAM | 26.3° | 51.3° |
| CAG | NAJ | CAP | CAI | 101.5° | 171.1° |
| CAG | NAJ | CAP | H8 | 144.1° | 68.4° |
| NAJ | CAG | CAH | H14 | 171.9° | 168.6° |
| NAJ | CAG | CAH | H15 | 51.0° | 70.7° |
| NAJ | CAG | H16 | H17 | 121.2° | 119.9° |
| CAC | CAE | CAO | H13 | 180.0° | 180.0° |
| CAE | CAC | CAB | H12 | 180.0° | 180.0° |
| CAC | CAE | CAO | CAL | 179.4° | 179.9° |
| CAC | CAE | CAO | CAN | 0.4° | 0.0° |
| CAE | CAC | CAB | CAD | 0.8° | 0.0° |
| CAE | CAC | CAB | H11 | 179.2° | 179.9° |
| CAO | CAE | CAC | CAB | 1.0° | 0.0° |
| CAE | CAO | CAL | CAN | 179.8° | 180.0° |
| CAE | CAO | CAL | CAM | 179.8° | 179.9° |
| CAE | CAO | CAN | CAD | 0.5° | 0.0° |
| CAE | CAO | CAN | NAK | 179.4° | 179.9° |
| CAO | CAE | CAC | H12 | 179.0° | 180.0° |
| CAC | CAB | CAD | H11 | 180.0° | 179.9° |
| CAC | CAB | CAD | CAN | 0.0° | 0.0° |
| CAC | CAB | CAD | H10 | 179.9° | 180.0° |
| CAB | CAC | CAE | H13 | 179.0° | 180.0° |
| CAO | CAL | CAM | CAP | 179.1° | 179.9° |
| CAO | CAL | CAM | NAK | 0.3° | 0.1° |
| CAL | CAO | CAN | CAD | 179.6° | 179.9° |
| CAL | CAO | CAN | NAK | 0.4° | 0.1° |
| CAL | CAO | CAE | H13 | 0.6° | 0.0° |
| CAO | CAL | CAH | H14 | 25.1° | 44.6° |
| CAO | CAL | CAH | H15 | 95.9° | 76.2° |
| CAL | CAM | CAP | NAJ | 5.7° | 16.5° |
| CAM | CAL | CAO | CAN | 0.0° | 0.1° |
| CAL | CAM | CAP | NAK | 179.2° | 180.0° |
| CAL | CAM | CAP | CAI | 132.7° | 136.4° |
| CAL | CAM | NAK | CAN | 0.6° | 0.1° |
| CAL | CAM | CAP | H8 | 111.7° | 103.2° |
| CAL | CAM | NAK | H9 | 179.4° | 179.9° |
| CAM | CAL | CAH | H14 | 156.9° | 135.3° |
| CAM | CAL | CAH | H15 | 82.2° | 103.9° |
| NAJ | CAP | CAM | CAI | 127.0° | 119.8° |
| NAJ | CAP | CAM | H8 | 117.4° | 119.8° |
| NAJ | CAP | CAM | NAK | 175.1° | 163.5° |
| NAJ | CAP | CAI | H8 | 114.9° | 120.5° |
| NAJ | CAP | CAI | CAF | 84.0° | 65.4° |
| NAJ | CAP | CAI | H6 | 155.3° | 174.5° |
| NAJ | CAP | CAI | H7 | 36.7° | 54.6° |
| CAP | NAJ | CAG | H16 | 177.4° | 49.0° |
| CAP | NAJ | CAG | H17 | 56.6° | 168.9° |
| CAO | CAN | NAK | CAM | 0.6° | 0.0° |
| CAO | CAN | CAD | CAB | 0.7° | 0.0° |
| CAO | CAN | CAD | NAK | 179.9° | 179.9° |
| CAO | CAN | NAK | H9 | 179.4° | 180.0° |
| CAO | CAN | CAD | H10 | 179.3° | 180.0° |
| CAN | CAO | CAE | H13 | 179.6° | 180.0° |
| CAM | CAP | CAI | H8 | 116.5° | 120.4° |
| CAP | CAM | NAK | CAN | 178.7° | 180.0° |
| CAM | CAP | CAI | CAF | 44.6° | 175.4° |
| CAM | CAP | CAI | H6 | 76.1° | 55.4° |
| CAM | CAP | CAI | H7 | 165.3° | 64.6° |
| CAP | CAM | NAK | H9 | 1.2° | 0.0° |
| CAM | CAP | NAJ | H18 | 93.6° | 175.7° |
| NAK | CAM | CAP | CAI | 48.1° | 43.7° |
| CAM | NAK | CAN | CAD | 179.4° | 180.0° |
| CAM | NAK | CAN | H9 | 180.0° | 180.0° |
| NAK | CAM | CAP | H8 | 67.5° | 76.8° |
| CAB | CAD | CAN | H10 | 180.0° | 180.0° |
| CAB | CAD | CAN | NAK | 179.2° | 179.9° |
| CAD | CAB | CAC | H12 | 179.2° | 179.9° |
| CAP | CAI | CAF | H6 | 120.7° | 120.0° |
| CAP | CAI | CAF | H7 | 120.7° | 120.0° |
| CAP | CAI | CAF | CAA | 166.5° | 180.0° |
| CAP | CAI | CAF | H4 | 73.9° | 60.0° |
| CAP | CAI | CAF | H5 | 46.9° | 60.1° |
| CAP | CAI | H6 | H7 | 117.9° | 120.0° |
| CAI | CAP | NAJ | H18 | 138.6° | 64.5° |
| CAD | CAN | NAK | H9 | 0.5° | 0.0° |
| CAN | CAD | CAB | H11 | 180.0° | 180.0° |
| NAK | CAN | CAD | H10 | 0.8° | 0.1° |
| CAI | CAF | CAA | H4 | 119.6° | 120.1° |
| CAI | CAF | CAA | H5 | 119.6° | 119.9° |
| CAI | CAF | CAA | H1 | 180.0° | 60.1° |
| CAI | CAF | CAA | H2 | 60.0° | 60.0° |
| CAI | CAF | CAA | H3 | 60.0° | 180.0° |
| CAI | CAF | H4 | H5 | 121.2° | 120.0° |
| CAF | CAI | H6 | H7 | 117.9° | 120.0° |
| CAF | CAI | CAP | H8 | 161.2° | 55.1° |
| CAF | CAA | H1 | H2 | 120.0° | 120.0° |
| CAF | CAA | H1 | H3 | 120.0° | 120.0° |
| CAF | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAF | H4 | H5 | 121.2° | 120.0° |
| CAA | CAF | CAI | H6 | 45.8° | 60.0° |
| CAA | CAF | CAI | H7 | 72.8° | 60.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAF | H4 | 60.4° | 60.0° |
| H1 | CAA | CAF | H5 | 60.4° | 180.0° |
| H2 | CAA | CAF | H4 | 179.6° | 180.0° |
| H2 | CAA | CAF | H5 | 59.5° | 60.0° |
| H3 | CAA | CAF | H4 | 59.6° | 60.0° |
| H3 | CAA | CAF | H5 | 179.6° | 60.0° |
| H4 | CAF | CAI | H6 | 165.4° | 180.0° |
| H4 | CAF | CAI | H7 | 46.8° | 60.0° |
| H5 | CAF | CAI | H6 | 73.8° | 60.0° |
| H5 | CAF | CAI | H7 | 167.6° | 179.9° |
| H6 | CAI | CAP | H8 | 40.5° | 65.0° |
| H7 | CAI | CAP | H8 | 78.1° | 175.0° |
| H8 | CAP | NAJ | H18 | 24.2° | 56.0° |
| H10 | CAD | CAB | H11 | 0.0° | 0.1° |
| H11 | CAB | CAC | H12 | 0.8° | 0.0° |
| H12 | CAC | CAE | H13 | 1.0° | 0.0° |
| H14 | CAH | CAG | H16 | 52.3° | 48.6° |
| H14 | CAH | CAG | H17 | 68.5° | 71.3° |
| H15 | CAH | CAG | H16 | 68.6° | 169.3° |
| H15 | CAH | CAG | H17 | 170.6° | 49.4° |
| H16 | CAG | NAJ | H18 | 62.7° | 75.6° |
| H17 | CAG | NAJ | H18 | 176.5° | 44.3° |
