KTL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAL | sing | 1.43Å | 1.45Å | |
| OAA | HOAA | sing | 0.97Å | 0.95Å | |
| OAB | CAM | sing | 1.43Å | 1.44Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å | |
| OAC | CAQ | sing | 1.43Å | 1.43Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| OAD | CAR | sing | 1.43Å | 1.45Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| OAE | CAS | sing | 1.43Å | 1.43Å | |
| OAE | HOAE | sing | 0.97Å | 0.95Å | |
| OAF | CAT | sing | 1.43Å | 1.42Å | |
| OAF | HOAF | sing | 0.97Å | 0.95Å | |
| OAG | CAU | sing | 1.43Å | 1.43Å | |
| OAG | HOAG | sing | 0.97Å | 0.95Å | |
| OAH | CAV | sing | 1.43Å | 1.44Å | |
| OAH | HOAH | sing | 0.97Å | 0.95Å | |
| OAI | SAZ | doub | 1.45Å | 1.48Å | |
| OAJ | SAZ | sing | 1.46Å | 1.48Å | |
| OAK | SAZ | doub | 1.45Å | 1.47Å | |
| CAL | CAQ | sing | 1.53Å | 1.54Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAM | CAW | sing | 1.53Å | 1.52Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAN | CAR | sing | 1.55Å | 1.54Å | |
| CAN | SAY | sing | 1.84Å | 1.68Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAO | CAS | sing | 1.53Å | 1.54Å | |
| CAO | SAY | sing | 1.81Å | 1.69Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| OAP | CAX | sing | 1.43Å | 1.42Å | |
| OAP | SAZ | sing | 1.52Å | 1.63Å | |
| CAQ | CAT | sing | 1.53Å | 1.53Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| CAR | CAU | sing | 1.53Å | 1.52Å | |
| CAR | HAR | sing | 1.09Å | 1.10Å | |
| CAS | CAX | sing | 1.53Å | 1.54Å | |
| CAS | HAS | sing | 1.09Å | 1.10Å | |
| CAT | CAV | sing | 1.53Å | 1.54Å | |
| CAT | HAT | sing | 1.09Å | 1.10Å | |
| CAU | CAW | sing | 1.54Å | 1.53Å | |
| CAU | HAU | sing | 1.09Å | 1.10Å | |
| CAV | CAX | sing | 1.53Å | 1.54Å | |
| CAV | HAV | sing | 1.09Å | 1.10Å | |
| CAW | SAY | sing | 1.83Å | 1.69Å | |
| CAX | HAX | sing | 1.09Å | 1.10Å | |
| CAN | H22 | sing | 1.09Å | 1.10Å | |
| CAO | H23 | sing | 1.09Å | 1.10Å | |
| CAW | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | OAA | HOAA | 109.5° | 114.0° |
| OAA | CAL | CAQ | 106.9° | 109.5° |
| OAA | CAL | HAL | 110.4° | 109.5° |
| OAA | CAL | HALA | 110.4° | 109.4° |
| CAM | OAB | HOAB | 109.5° | 113.9° |
| OAB | CAM | CAW | 114.7° | 109.4° |
| OAB | CAM | HAM | 107.8° | 109.5° |
| OAB | CAM | HAMA | 107.8° | 109.5° |
| CAQ | OAC | HOAC | 109.5° | 114.0° |
| OAC | CAQ | CAL | 110.8° | 109.5° |
| OAC | CAQ | CAT | 110.8° | 109.4° |
| OAC | CAQ | HAQ | 108.3° | 109.4° |
| CAR | OAD | HOAD | 109.5° | 114.1° |
| OAD | CAR | CAN | 118.2° | 109.6° |
| OAD | CAR | CAU | 109.5° | 109.6° |
| OAD | CAR | HAR | 102.4° | 109.6° |
| CAS | OAE | HOAE | 109.5° | 114.0° |
| OAE | CAS | CAO | 112.3° | 109.5° |
| OAE | CAS | CAX | 108.4° | 109.4° |
| OAE | CAS | HAS | 110.2° | 109.4° |
| CAT | OAF | HOAF | 109.5° | 114.0° |
| OAF | CAT | CAQ | 106.8° | 109.4° |
| OAF | CAT | CAV | 111.6° | 109.5° |
| OAF | CAT | HAT | 110.9° | 109.4° |
| CAU | OAG | HOAG | 109.5° | 114.0° |
| OAG | CAU | CAR | 111.7° | 108.9° |
| OAG | CAU | CAW | 113.1° | 108.9° |
| OAG | CAU | HAU | 103.7° | 108.8° |
| CAV | OAH | HOAH | 109.5° | 114.0° |
| OAH | CAV | CAT | 108.7° | 109.5° |
| OAH | CAV | CAX | 108.1° | 109.5° |
| OAH | CAV | HAV | 113.5° | 109.5° |
| OAI | SAZ | OAJ | 105.5° | 112.0° |
| OAI | SAZ | OAK | 111.4° | 112.1° |
| OAI | SAZ | OAP | 111.7° | 106.8° |
| OAJ | SAZ | OAK | 112.4° | 112.0° |
| OAJ | SAZ | OAP | 111.9° | 106.7° |
| OAK | SAZ | OAP | 104.0° | 106.8° |
| CAQ | CAL | HAL | 110.3° | 109.5° |
| CAQ | CAL | HALA | 110.3° | 109.5° |
| CAL | CAQ | CAT | 111.3° | 109.5° |
| CAL | CAQ | HAQ | 107.8° | 109.5° |
| HAL | CAL | HALA | 108.6° | 109.5° |
| CAW | CAM | HAM | 107.8° | 109.5° |
| CAW | CAM | HAMA | 107.8° | 109.4° |
| CAM | CAW | CAU | 111.8° | 110.4° |
| CAM | CAW | SAY | 117.2° | 110.3° |
| CAM | CAW | H24 | 101.2° | 110.3° |
| HAM | CAM | HAMA | 111.1° | 109.5° |
| CAR | CAN | SAY | 105.5° | 100.9° |
| CAR | CAN | HAN | 110.8° | 111.2° |
| CAN | CAR | CAU | 106.8° | 109.0° |
| CAN | CAR | HAR | 105.4° | 109.6° |
| CAR | CAN | H22 | 110.8° | 111.2° |
| SAY | CAN | HAN | 110.8° | 111.1° |
| CAN | SAY | CAO | 105.1° | 103.0° |
| CAN | SAY | CAW | 99.9° | 95.8° |
| SAY | CAN | H22 | 110.8° | 111.1° |
| HAN | CAN | H22 | 108.1° | 111.0° |
| CAS | CAO | SAY | 119.1° | 109.5° |
| CAS | CAO | HAO | 106.4° | 109.5° |
| CAO | CAS | CAX | 114.4° | 109.5° |
| CAO | CAS | HAS | 103.5° | 109.5° |
| CAS | CAO | H23 | 106.4° | 109.5° |
| SAY | CAO | HAO | 106.3° | 109.5° |
| CAO | SAY | CAW | 102.7° | 103.0° |
| SAY | CAO | H23 | 106.4° | 109.4° |
| HAO | CAO | H23 | 112.4° | 109.4° |
| CAX | OAP | SAZ | 121.4° | 114.0° |
| OAP | CAX | CAS | 108.3° | 109.4° |
| OAP | CAX | CAV | 106.0° | 109.5° |
| OAP | CAX | HAX | 112.9° | 109.5° |
| CAT | CAQ | HAQ | 107.8° | 109.4° |
| CAQ | CAT | CAV | 112.4° | 109.5° |
| CAQ | CAT | HAT | 110.1° | 109.5° |
| CAU | CAR | HAR | 114.8° | 109.4° |
| CAR | CAU | CAW | 103.7° | 112.5° |
| CAR | CAU | HAU | 113.2° | 108.9° |
| CAX | CAS | HAS | 107.9° | 109.4° |
| CAS | CAX | CAV | 110.7° | 109.5° |
| CAS | CAX | HAX | 108.4° | 109.4° |
| CAV | CAT | HAT | 105.1° | 109.5° |
| CAT | CAV | CAX | 116.2° | 109.4° |
| CAT | CAV | HAV | 104.9° | 109.4° |
| CAW | CAU | HAU | 111.8° | 108.8° |
| CAU | CAW | SAY | 106.1° | 105.0° |
| CAU | CAW | H24 | 113.3° | 110.4° |
| CAX | CAV | HAV | 105.5° | 109.5° |
| CAV | CAX | HAX | 110.6° | 109.5° |
| SAY | CAW | H24 | 107.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAL | CAQ | OAC | 93.7° | 65.0° |
| OAA | CAL | CAQ | HAL | 120.0° | 120.0° |
| OAA | CAL | CAQ | HALA | 120.0° | 119.9° |
| OAA | CAL | HAL | HALA | 121.1° | 120.0° |
| OAA | CAL | CAQ | CAT | 142.5° | 175.0° |
| OAA | CAL | CAQ | HAQ | 24.5° | 55.0° |
| HOAA | OAA | CAL | CAQ | 180.0° | 180.0° |
| HOAA | OAA | CAL | HAL | 60.0° | 60.0° |
| HOAA | OAA | CAL | HALA | 60.0° | 60.0° |
| OAB | CAM | CAW | HAM | 120.0° | 120.0° |
| OAB | CAM | CAW | HAMA | 120.0° | 120.0° |
| OAB | CAM | HAM | HAMA | 117.8° | 120.1° |
| OAB | CAM | CAW | CAU | 55.3° | 56.4° |
| OAB | CAM | CAW | SAY | 67.4° | 172.0° |
| OAB | CAM | CAW | H24 | 176.2° | 65.8° |
| HOAB | OAB | CAM | CAW | 180.0° | 180.0° |
| HOAB | OAB | CAM | HAM | 60.0° | 60.0° |
| HOAB | OAB | CAM | HAMA | 60.0° | 60.1° |
| OAC | CAQ | CAT | OAF | 51.1° | 65.1° |
| OAC | CAQ | CAL | CAT | 123.8° | 120.0° |
| OAC | CAQ | CAL | HAQ | 118.3° | 120.0° |
| OAC | CAQ | CAL | HAL | 146.2° | 175.0° |
| OAC | CAQ | CAL | HALA | 26.3° | 54.9° |
| OAC | CAQ | CAT | HAQ | 118.3° | 119.9° |
| OAC | CAQ | CAT | CAV | 71.6° | 54.9° |
| OAC | CAQ | CAT | HAT | 171.6° | 175.0° |
| HOAC | OAC | CAQ | CAL | 180.0° | 60.0° |
| HOAC | OAC | CAQ | CAT | 56.0° | 60.1° |
| HOAC | OAC | CAQ | HAQ | 62.0° | 180.0° |
| OAD | CAR | CAU | OAG | 64.7° | 149.4° |
| OAD | CAR | CAN | CAU | 123.9° | 120.0° |
| OAD | CAR | CAN | HAR | 113.6° | 120.3° |
| OAD | CAR | CAN | SAY | 155.5° | 78.5° |
| OAD | CAR | CAN | HAN | 35.4° | 39.4° |
| OAD | CAR | CAU | HAR | 114.5° | 120.2° |
| OAD | CAR | CAU | CAW | 173.2° | 89.8° |
| OAD | CAR | CAU | HAU | 51.9° | 30.8° |
| OAD | CAR | CAN | H22 | 84.6° | 163.6° |
| HOAD | OAD | CAR | CAN | 180.0° | 61.4° |
| HOAD | OAD | CAR | CAU | 57.5° | 179.0° |
| HOAD | OAD | CAR | HAR | 64.7° | 58.9° |
| OAE | CAS | CAO | CAX | 124.1° | 120.0° |
| OAE | CAS | CAO | HAS | 118.8° | 120.0° |
| OAE | CAS | CAO | SAY | 56.1° | 65.0° |
| OAE | CAS | CAO | HAO | 176.1° | 175.0° |
| OAE | CAS | CAX | OAP | 174.4° | 180.0° |
| OAE | CAS | CAX | HAS | 119.2° | 119.9° |
| OAE | CAS | CAX | CAV | 58.6° | 60.0° |
| OAE | CAS | CAX | HAX | 62.8° | 60.0° |
| OAE | CAS | CAO | H23 | 63.9° | 55.0° |
| HOAE | OAE | CAS | CAO | 180.0° | 60.0° |
| HOAE | OAE | CAS | CAX | 52.6° | 60.0° |
| HOAE | OAE | CAS | HAS | 65.2° | 180.0° |
| OAF | CAT | CAV | OAH | 175.7° | 173.6° |
| OAF | CAT | CAQ | CAL | 72.7° | 55.0° |
| OAF | CAT | CAQ | CAV | 122.7° | 120.0° |
| OAF | CAT | CAQ | HAT | 120.5° | 119.9° |
| OAF | CAT | CAQ | HAQ | 169.3° | 175.0° |
| OAF | CAT | CAV | HAT | 120.3° | 120.0° |
| OAF | CAT | CAV | CAX | 53.5° | 66.4° |
| OAF | CAT | CAV | HAV | 62.6° | 53.6° |
| HOAF | OAF | CAT | CAQ | 180.0° | 60.0° |
| HOAF | OAF | CAT | CAV | 56.8° | 60.0° |
| HOAF | OAF | CAT | HAT | 60.1° | 180.0° |
| OAG | CAU | CAW | CAM | 72.2° | 123.2° |
| OAG | CAU | CAR | CAN | 166.2° | 90.7° |
| OAG | CAU | CAR | CAW | 122.1° | 120.8° |
| OAG | CAU | CAR | HAU | 116.6° | 118.6° |
| OAG | CAU | CAR | HAR | 49.8° | 29.2° |
| OAG | CAU | CAW | HAU | 116.6° | 118.5° |
| OAG | CAU | CAW | SAY | 159.0° | 118.0° |
| OAG | CAU | CAW | H24 | 41.4° | 1.0° |
| HOAG | OAG | CAU | CAR | 180.0° | 61.5° |
| HOAG | OAG | CAU | CAW | 63.5° | 175.5° |
| HOAG | OAG | CAU | HAU | 57.8° | 57.1° |
| OAH | CAV | CAX | OAP | 63.6° | 60.8° |
| OAH | CAV | CAT | CAQ | 64.4° | 53.6° |
| OAH | CAV | CAX | CAS | 53.6° | 59.2° |
| OAH | CAV | CAT | CAX | 122.2° | 120.0° |
| OAH | CAV | CAT | HAV | 121.7° | 120.0° |
| OAH | CAV | CAT | HAT | 55.3° | 66.4° |
| OAH | CAV | CAX | HAV | 121.8° | 120.1° |
| OAH | CAV | CAX | HAX | 173.7° | 179.1° |
| HOAH | OAH | CAV | CAT | 180.0° | 60.0° |
| HOAH | OAH | CAV | CAX | 53.0° | 60.0° |
| HOAH | OAH | CAV | HAV | 63.7° | 179.9° |
| OAI | SAZ | OAJ | OAK | 121.6° | 126.9° |
| OAI | SAZ | OAJ | OAP | 121.7° | 116.6° |
| OAI | SAZ | OAK | OAP | 120.5° | 116.6° |
| OAI | SAZ | OAP | CAX | 53.4° | 164.6° |
| OAJ | SAZ | OAK | OAP | 121.3° | 116.5° |
| OAJ | SAZ | OAP | CAX | 64.7° | 75.4° |
| OAK | SAZ | OAP | CAX | 173.7° | 44.5° |
| CAQ | CAL | HAL | HALA | 121.0° | 120.1° |
| CAL | CAQ | CAT | HAQ | 118.0° | 120.0° |
| CAL | CAQ | CAT | CAV | 164.6° | 175.0° |
| CAL | CAQ | CAT | HAT | 47.8° | 65.0° |
| HAL | CAL | CAQ | CAT | 22.5° | 55.0° |
| HAL | CAL | CAQ | HAQ | 95.5° | 65.0° |
| HALA | CAL | CAQ | CAT | 97.5° | 65.1° |
| HALA | CAL | CAQ | HAQ | 144.6° | 175.0° |
| CAW | CAM | HAM | HAMA | 117.9° | 120.0° |
| CAM | CAW | SAY | CAN | 143.6° | 138.7° |
| CAM | CAW | SAY | CAO | 108.3° | 116.5° |
| CAM | CAW | CAU | CAR | 166.6° | 116.0° |
| CAM | CAW | CAU | SAY | 128.8° | 118.9° |
| CAM | CAW | CAU | H24 | 113.5° | 122.2° |
| CAM | CAW | CAU | HAU | 44.4° | 4.7° |
| CAM | CAW | SAY | H24 | 112.9° | 122.2° |
| HAM | CAM | CAW | CAU | 64.7° | 176.5° |
| HAM | CAM | CAW | SAY | 172.6° | 68.0° |
| HAM | CAM | CAW | H24 | 56.2° | 54.2° |
| HAMA | CAM | CAW | CAU | 175.4° | 63.5° |
| HAMA | CAM | CAW | SAY | 52.6° | 52.1° |
| HAMA | CAM | CAW | H24 | 63.8° | 174.3° |
| CAR | CAN | SAY | HAN | 120.0° | 117.9° |
| CAR | CAN | SAY | H22 | 120.0° | 117.9° |
| CAR | CAN | HAN | H22 | 121.6° | 124.3° |
| CAR | CAN | SAY | CAO | 98.4° | 140.2° |
| CAN | CAR | CAU | HAR | 116.4° | 119.8° |
| CAN | CAR | CAU | CAW | 44.1° | 30.1° |
| CAN | CAR | CAU | HAU | 77.2° | 150.8° |
| CAR | CAN | SAY | CAW | 7.7° | 35.3° |
| SAY | CAN | HAN | H22 | 121.6° | 124.2° |
| CAN | SAY | CAO | CAS | 83.0° | 73.1° |
| CAN | SAY | CAO | CAW | 104.0° | 99.2° |
| CAN | SAY | CAO | HAO | 157.0° | 166.8° |
| SAY | CAN | CAR | CAU | 31.6° | 41.5° |
| SAY | CAN | CAR | HAR | 90.9° | 161.2° |
| CAN | SAY | CAW | CAU | 18.0° | 19.7° |
| CAN | SAY | CAO | H23 | 37.0° | 46.9° |
| CAN | SAY | CAW | H24 | 103.5° | 99.2° |
| HAN | CAN | SAY | CAO | 141.6° | 101.9° |
| HAN | CAN | CAR | CAU | 88.4° | 159.4° |
| HAN | CAN | CAR | HAR | 149.1° | 80.9° |
| HAN | CAN | SAY | CAW | 112.3° | 153.3° |
| CAS | CAO | SAY | HAO | 120.0° | 120.1° |
| CAS | CAO | SAY | H23 | 120.0° | 120.0° |
| CAS | CAO | HAO | H23 | 116.0° | 120.0° |
| CAO | CAS | CAX | OAP | 59.4° | 60.0° |
| CAO | CAS | CAX | HAS | 114.6° | 120.1° |
| CAO | CAS | CAX | CAV | 175.2° | 180.0° |
| CAS | CAO | SAY | CAW | 172.9° | 172.4° |
| CAO | CAS | CAX | HAX | 63.4° | 60.0° |
| SAY | CAO | HAO | H23 | 116.0° | 119.9° |
| SAY | CAO | CAS | CAX | 179.8° | 175.0° |
| SAY | CAO | CAS | HAS | 62.7° | 55.0° |
| CAO | SAY | CAW | CAU | 126.0° | 124.6° |
| CAO | SAY | CAN | H22 | 21.6° | 22.2° |
| CAO | SAY | CAW | H24 | 4.6° | 5.7° |
| HAO | CAO | CAS | CAX | 59.8° | 55.0° |
| HAO | CAO | CAS | HAS | 57.3° | 65.0° |
| HAO | CAO | SAY | CAW | 52.9° | 67.6° |
| OAP | CAX | CAS | CAV | 115.8° | 120.0° |
| OAP | CAX | CAS | HAX | 122.8° | 120.0° |
| OAP | CAX | CAS | HAS | 55.2° | 60.1° |
| OAP | CAX | CAV | CAT | 58.9° | 59.2° |
| OAP | CAX | CAV | HAX | 122.7° | 120.1° |
| OAP | CAX | CAV | HAV | 174.6° | 179.1° |
| SAZ | OAP | CAX | CAS | 116.6° | 113.9° |
| SAZ | OAP | CAX | CAV | 124.6° | 126.2° |
| SAZ | OAP | CAX | HAX | 3.4° | 6.1° |
| CAQ | CAT | CAV | HAT | 119.7° | 120.0° |
| CAQ | CAT | CAV | CAX | 173.4° | 173.6° |
| CAQ | CAT | CAV | HAV | 57.3° | 66.3° |
| HAQ | CAQ | CAT | CAV | 46.7° | 65.0° |
| HAQ | CAQ | CAT | HAT | 70.2° | 55.1° |
| CAR | CAU | CAW | HAU | 122.2° | 120.7° |
| CAR | CAU | CAW | SAY | 37.8° | 2.8° |
| CAU | CAR | CAN | H22 | 151.5° | 76.4° |
| CAR | CAU | CAW | H24 | 79.9° | 121.8° |
| HAR | CAR | CAU | CAW | 72.3° | 150.0° |
| HAR | CAR | CAU | HAU | 166.4° | 89.4° |
| HAR | CAR | CAN | H22 | 29.0° | 43.3° |
| CAS | CAX | CAV | CAT | 176.1° | 179.1° |
| CAS | CAX | CAV | HAX | 120.1° | 120.0° |
| CAS | CAX | CAV | HAV | 68.2° | 60.9° |
| CAX | CAS | CAO | H23 | 60.2° | 65.0° |
| HAS | CAS | CAX | CAV | 60.6° | 59.9° |
| HAS | CAS | CAX | HAX | 178.0° | 180.0° |
| HAS | CAS | CAO | H23 | 177.3° | 175.0° |
| CAT | CAV | CAX | HAV | 115.8° | 120.0° |
| CAT | CAV | CAX | HAX | 63.8° | 60.9° |
| HAT | CAT | CAV | CAX | 66.9° | 53.6° |
| HAT | CAT | CAV | HAV | 177.0° | 173.6° |
| CAU | CAW | SAY | H24 | 121.5° | 118.9° |
| HAU | CAU | CAW | SAY | 84.4° | 123.6° |
| HAU | CAU | CAW | H24 | 157.9° | 117.5° |
| HAV | CAV | CAX | HAX | 51.9° | 59.1° |
| CAW | SAY | CAN | H22 | 127.7° | 82.6° |
| CAW | SAY | CAO | H23 | 67.1° | 52.4° |
