KY3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | OAN | sing | 1.43Å | 1.44Å | |
| OAN | CAE | sing | 1.43Å | 1.39Å | |
| CAE | CAF | sing | 1.53Å | 1.44Å | |
| CAE | CAD | sing | 1.53Å | 1.42Å | |
| CAL | CAM | doub | 1.33Å | 1.33Å | Aromatic |
| CAL | CAK | sing | 1.38Å | 1.34Å | Aromatic |
| CAM | SAR | sing | 1.76Å | 1.69Å | Aromatic |
| CAF | CAJ | sing | 1.51Å | 1.37Å | |
| CAF | CAA | sing | 1.53Å | 1.43Å | |
| CAK | CAJ | doub | 1.33Å | 1.37Å | Aromatic |
| SAR | CAJ | sing | 1.76Å | 1.71Å | Aromatic |
| CAD | CAC | sing | 1.53Å | 1.41Å | |
| CAA | CAB | sing | 1.53Å | 1.42Å | |
| CAB | CAC | sing | 1.53Å | 1.41Å | |
| CAB | CAI | sing | 1.51Å | 1.42Å | |
| OAO | CAH | sing | 1.43Å | 1.44Å | |
| OAO | CAC | sing | 1.43Å | 1.37Å | |
| OAQ | CAI | doub | 1.21Å | 1.26Å | |
| CAI | OAP | sing | 1.34Å | 1.25Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.09Å | 1.10Å | |
| CAD | H5 | sing | 1.09Å | 1.10Å | |
| CAD | H6 | sing | 1.09Å | 1.10Å | |
| CAE | H7 | sing | 1.09Å | 1.10Å | |
| CAF | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H9 | sing | 1.09Å | 1.10Å | |
| CAG | H10 | sing | 1.09Å | 1.10Å | |
| CAG | H11 | sing | 1.09Å | 1.10Å | |
| CAH | H12 | sing | 1.09Å | 1.10Å | |
| CAH | H13 | sing | 1.09Å | 1.10Å | |
| CAH | H14 | sing | 1.09Å | 1.10Å | |
| CAK | H15 | sing | 1.08Å | 1.08Å | |
| CAL | H16 | sing | 1.08Å | 1.08Å | |
| CAM | H17 | sing | 1.08Å | 1.08Å | |
| OAP | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | OAN | CAE | 120.4° | 114.0° |
| OAN | CAG | H9 | 109.5° | 109.4° |
| OAN | CAG | H10 | 109.5° | 109.4° |
| OAN | CAG | H11 | 109.4° | 109.5° |
| OAN | CAE | CAF | 110.5° | 109.5° |
| OAN | CAE | CAD | 112.7° | 109.4° |
| OAN | CAE | H7 | 103.7° | 109.5° |
| CAF | CAE | CAD | 121.0° | 109.5° |
| CAE | CAF | CAJ | 128.1° | 109.5° |
| CAE | CAF | CAA | 109.6° | 109.5° |
| CAF | CAE | H7 | 103.3° | 109.5° |
| CAE | CAF | H8 | 101.5° | 109.5° |
| CAE | CAD | CAC | 122.4° | 109.5° |
| CAE | CAD | H5 | 106.2° | 109.5° |
| CAE | CAD | H6 | 106.1° | 109.4° |
| CAD | CAE | H7 | 103.4° | 109.4° |
| CAM | CAL | CAK | 115.4° | 114.9° |
| CAL | CAM | SAR | 108.7° | 109.6° |
| CAM | CAL | H16 | 122.3° | 122.5° |
| CAL | CAM | H17 | 125.7° | 125.2° |
| CAL | CAK | CAJ | 115.0° | 114.9° |
| CAL | CAK | H15 | 122.5° | 122.5° |
| CAK | CAL | H16 | 122.3° | 122.5° |
| CAM | SAR | CAJ | 94.1° | 91.0° |
| SAR | CAM | H17 | 125.6° | 125.2° |
| CAJ | CAF | CAA | 110.0° | 109.4° |
| CAF | CAJ | CAK | 120.9° | 125.2° |
| CAF | CAJ | SAR | 131.8° | 125.2° |
| CAJ | CAF | H8 | 102.0° | 109.4° |
| CAF | CAA | CAB | 118.3° | 109.5° |
| CAF | CAA | H1 | 107.2° | 109.5° |
| CAF | CAA | H2 | 107.2° | 109.5° |
| CAA | CAF | H8 | 101.5° | 109.5° |
| CAK | CAJ | SAR | 106.8° | 109.6° |
| CAJ | CAK | H15 | 122.5° | 122.5° |
| CAD | CAC | CAB | 111.3° | 109.5° |
| CAD | CAC | OAO | 110.4° | 109.5° |
| CAD | CAC | H4 | 106.1° | 109.5° |
| CAC | CAD | H5 | 106.2° | 109.5° |
| CAC | CAD | H6 | 106.2° | 109.5° |
| CAA | CAB | CAC | 110.7° | 109.5° |
| CAA | CAB | CAI | 114.1° | 109.5° |
| CAB | CAA | H1 | 107.2° | 109.4° |
| CAB | CAA | H2 | 107.2° | 109.5° |
| CAA | CAB | H3 | 106.1° | 109.5° |
| CAC | CAB | CAI | 113.0° | 109.5° |
| CAB | CAC | OAO | 115.6° | 109.4° |
| CAC | CAB | H3 | 106.2° | 109.4° |
| CAB | CAC | H4 | 106.2° | 109.5° |
| CAB | CAI | OAQ | 120.5° | 120.0° |
| CAB | CAI | OAP | 122.3° | 120.0° |
| CAI | CAB | H3 | 106.1° | 109.5° |
| CAH | OAO | CAC | 125.7° | 114.0° |
| OAO | CAH | H12 | 109.5° | 109.5° |
| OAO | CAH | H13 | 109.5° | 109.5° |
| OAO | CAH | H14 | 109.5° | 109.4° |
| OAO | CAC | H4 | 106.6° | 109.5° |
| OAQ | CAI | OAP | 117.1° | 120.1° |
| CAI | OAP | H18 | 109.5° | 117.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H5 | CAD | H6 | 109.4° | 109.5° |
| H9 | CAG | H10 | 109.5° | 109.5° |
| H9 | CAG | H11 | 109.5° | 109.5° |
| H10 | CAG | H11 | 109.5° | 109.5° |
| H12 | CAH | H13 | 109.4° | 109.5° |
| H12 | CAH | H14 | 109.5° | 109.4° |
| H13 | CAH | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | OAN | CAE | CAF | 170.2° | 150.0° |
| CAG | OAN | CAE | CAD | 51.0° | 90.0° |
| CAG | OAN | CAE | H7 | 60.2° | 29.9° |
| OAN | CAG | H9 | H10 | 120.0° | 119.9° |
| OAN | CAG | H9 | H11 | 120.0° | 120.0° |
| OAN | CAG | H10 | H11 | 120.0° | 120.0° |
| OAN | CAE | CAF | CAD | 134.8° | 120.0° |
| OAN | CAE | CAF | H7 | 110.4° | 120.0° |
| OAN | CAE | CAD | H7 | 111.4° | 119.9° |
| OAN | CAE | CAF | CAJ | 3.9° | 60.0° |
| OAN | CAE | CAF | CAA | 133.9° | 60.0° |
| OAN | CAE | CAD | CAC | 142.4° | 60.1° |
| OAN | CAE | CAD | H5 | 95.8° | 60.0° |
| OAN | CAE | CAD | H6 | 20.6° | 180.0° |
| OAN | CAE | CAF | H8 | 119.3° | 180.0° |
| CAE | OAN | CAG | H9 | 180.0° | 180.0° |
| CAE | OAN | CAG | H10 | 60.0° | 60.0° |
| CAE | OAN | CAG | H11 | 60.0° | 60.0° |
| CAF | CAE | CAD | H7 | 114.8° | 120.1° |
| CAE | CAF | CAJ | CAA | 137.7° | 120.0° |
| CAE | CAF | CAJ | H8 | 115.2° | 120.0° |
| CAE | CAF | CAA | H8 | 106.7° | 120.0° |
| CAE | CAF | CAJ | CAK | 157.8° | 120.0° |
| CAE | CAF | CAJ | SAR | 12.9° | 60.3° |
| CAF | CAE | CAD | CAC | 8.5° | 59.9° |
| CAE | CAF | CAA | CAB | 36.0° | 60.0° |
| CAE | CAF | CAA | H1 | 85.2° | 180.0° |
| CAE | CAF | CAA | H2 | 157.3° | 60.0° |
| CAF | CAE | CAD | H5 | 130.3° | 180.0° |
| CAF | CAE | CAD | H6 | 113.3° | 60.0° |
| CAD | CAE | CAF | CAJ | 138.7° | 180.0° |
| CAD | CAE | CAF | CAA | 0.9° | 60.0° |
| CAE | CAD | CAC | H5 | 121.8° | 120.1° |
| CAE | CAD | CAC | H6 | 121.8° | 119.9° |
| CAE | CAD | CAC | CAB | 16.1° | 59.9° |
| CAE | CAD | CAC | OAO | 145.8° | 179.9° |
| CAE | CAD | CAC | H4 | 99.0° | 60.1° |
| CAE | CAD | H5 | H6 | 114.1° | 120.0° |
| CAD | CAE | CAF | H8 | 105.9° | 60.0° |
| CAM | CAL | CAK | H16 | 180.0° | 179.7° |
| CAL | CAM | SAR | H17 | 180.0° | 179.8° |
| CAM | CAL | CAK | CAJ | 1.4° | 0.0° |
| CAL | CAM | SAR | CAJ | 0.7° | 0.3° |
| CAM | CAL | CAK | H15 | 178.7° | 179.9° |
| CAK | CAL | CAM | SAR | 1.3° | 0.2° |
| CAL | CAK | CAJ | CAF | 173.6° | 180.0° |
| CAL | CAK | CAJ | H15 | 180.0° | 180.0° |
| CAL | CAK | CAJ | SAR | 0.7° | 0.2° |
| CAK | CAL | CAM | H17 | 178.7° | 180.0° |
| CAM | SAR | CAJ | CAF | 171.7° | 179.9° |
| CAM | SAR | CAJ | CAK | 0.0° | 0.3° |
| SAR | CAM | CAL | H16 | 178.7° | 179.9° |
| CAJ | CAF | CAA | H8 | 107.5° | 119.9° |
| CAF | CAJ | CAK | SAR | 172.8° | 179.8° |
| CAJ | CAF | CAA | CAB | 178.1° | 180.0° |
| CAJ | CAF | CAA | H1 | 60.6° | 60.0° |
| CAJ | CAF | CAA | H2 | 56.9° | 60.1° |
| CAJ | CAF | CAE | H7 | 106.4° | 60.0° |
| CAF | CAJ | CAK | H15 | 6.5° | 0.0° |
| CAA | CAF | CAJ | CAK | 64.5° | 120.0° |
| CAA | CAF | CAJ | SAR | 124.8° | 59.7° |
| CAF | CAA | CAB | H1 | 121.3° | 120.0° |
| CAF | CAA | CAB | H2 | 121.3° | 120.0° |
| CAF | CAA | CAB | CAC | 62.7° | 60.0° |
| CAF | CAA | CAB | CAI | 168.5° | 180.0° |
| CAF | CAA | H1 | H2 | 116.0° | 120.0° |
| CAF | CAA | CAB | H3 | 52.1° | 59.9° |
| CAA | CAF | CAE | H7 | 115.7° | 180.0° |
| CAK | CAJ | CAF | H8 | 42.6° | 0.0° |
| CAJ | CAK | CAL | H16 | 178.6° | 179.7° |
| SAR | CAJ | CAF | H8 | 128.1° | 179.7° |
| SAR | CAJ | CAK | H15 | 179.3° | 179.8° |
| CAJ | SAR | CAM | H17 | 179.3° | 179.9° |
| CAD | CAC | CAB | CAA | 48.0° | 60.0° |
| CAD | CAC | CAB | OAO | 126.9° | 120.0° |
| CAD | CAC | CAB | H4 | 115.0° | 120.0° |
| CAD | CAC | CAB | CAI | 177.3° | 180.0° |
| CAD | CAC | OAO | CAH | 51.4° | 90.0° |
| CAD | CAC | OAO | H4 | 114.8° | 120.0° |
| CAD | CAC | CAB | H3 | 66.8° | 60.0° |
| CAC | CAD | H5 | H6 | 114.2° | 120.0° |
| CAC | CAD | CAE | H7 | 106.3° | 180.0° |
| CAA | CAB | CAC | CAI | 129.3° | 120.0° |
| CAA | CAB | CAC | H3 | 114.7° | 120.0° |
| CAA | CAB | CAI | H3 | 116.5° | 120.0° |
| CAA | CAB | CAC | OAO | 174.9° | 180.0° |
| CAA | CAB | CAI | OAQ | 161.2° | 120.0° |
| CAA | CAB | CAI | OAP | 18.8° | 60.0° |
| CAB | CAA | H1 | H2 | 116.0° | 120.0° |
| CAA | CAB | CAC | H4 | 67.1° | 60.0° |
| CAB | CAA | CAF | H8 | 70.7° | 60.0° |
| CAC | CAB | CAI | H3 | 116.0° | 120.0° |
| CAB | CAC | OAO | CAH | 178.8° | 150.0° |
| CAB | CAC | OAO | H4 | 117.8° | 120.0° |
| CAC | CAB | CAI | OAQ | 71.2° | 0.0° |
| CAC | CAB | CAI | OAP | 108.8° | 180.0° |
| CAC | CAB | CAA | H1 | 58.5° | 180.0° |
| CAC | CAB | CAA | H2 | 176.0° | 60.0° |
| CAB | CAC | CAD | H5 | 105.7° | 180.0° |
| CAB | CAC | CAD | H6 | 137.9° | 60.0° |
| CAI | CAB | CAC | OAO | 55.7° | 60.0° |
| CAB | CAI | OAQ | OAP | 180.0° | 180.0° |
| CAI | CAB | CAA | H1 | 70.2° | 60.0° |
| CAI | CAB | CAA | H2 | 47.3° | 60.0° |
| CAI | CAB | CAC | H4 | 62.3° | 60.0° |
| CAB | CAI | OAP | H18 | 180.0° | 180.0° |
| CAH | OAO | CAC | H4 | 63.4° | 30.0° |
| OAO | CAH | H12 | H13 | 120.0° | 120.0° |
| OAO | CAH | H12 | H14 | 120.0° | 119.9° |
| OAO | CAH | H13 | H14 | 120.0° | 120.0° |
| OAO | CAC | CAB | H3 | 60.2° | 60.0° |
| OAO | CAC | CAD | H5 | 24.0° | 60.0° |
| OAO | CAC | CAD | H6 | 92.4° | 60.0° |
| CAC | OAO | CAH | H12 | 180.0° | 60.0° |
| CAC | OAO | CAH | H13 | 60.0° | 60.0° |
| CAC | OAO | CAH | H14 | 60.0° | 180.0° |
| OAQ | CAI | CAB | H3 | 44.8° | 120.0° |
| OAQ | CAI | OAP | H18 | 0.0° | 0.0° |
| OAP | CAI | CAB | H3 | 135.3° | 60.0° |
| H1 | CAA | CAB | H3 | 173.3° | 60.0° |
| H1 | CAA | CAF | H8 | 168.1° | 59.9° |
| H2 | CAA | CAB | H3 | 69.2° | 179.9° |
| H2 | CAA | CAF | H8 | 50.6° | 180.0° |
| H3 | CAB | CAC | H4 | 178.2° | 180.0° |
| H4 | CAC | CAD | H5 | 139.2° | 60.0° |
| H4 | CAC | CAD | H6 | 22.8° | 180.0° |
| H5 | CAD | CAE | H7 | 15.5° | 59.9° |
| H6 | CAD | CAE | H7 | 131.9° | 60.0° |
| H7 | CAE | CAF | H8 | 9.0° | 60.0° |
| H9 | CAG | H10 | H11 | 120.0° | 120.0° |
| H12 | CAH | H13 | H14 | 120.0° | 120.0° |
| H15 | CAK | CAL | H16 | 1.3° | 0.3° |
| H16 | CAL | CAM | H17 | 1.3° | 0.3° |
