LSR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAE | sing | 1.51Å | 1.37Å | |
| CAE | CAD | doub | 1.33Å | 1.43Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAD | CAA | sing | 1.51Å | 1.49Å | |
| CAD | CAC | sing | 1.46Å | 1.42Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAC | CAB | doub | 1.35Å | 1.39Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAB | CAK | sing | 1.47Å | 1.40Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAK | CAJ | doub | 1.32Å | 1.35Å | |
| CAK | CAL | sing | 1.50Å | 1.53Å | |
| CAJ | CAI | sing | 1.51Å | 1.50Å | |
| CAJ | CAN | sing | 1.50Å | 1.50Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAI | HAIB | sing | 1.09Å | 1.10Å | |
| CAN | CAO | sing | 1.53Å | 1.56Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HANA | sing | 1.09Å | 1.10Å | |
| CAO | CAP | sing | 1.53Å | 1.54Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| CAP | CAL | sing | 1.53Å | 1.53Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAP | HAPA | sing | 1.09Å | 1.10Å | |
| CAL | CAH | sing | 1.53Å | 1.54Å | |
| CAL | CAM | sing | 1.53Å | 1.53Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| CAH | HAHB | sing | 1.09Å | 1.10Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAM | HAMB | sing | 1.09Å | 1.10Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAF | HAFA | sing | 1.09Å | 1.10Å | |
| CAF | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAE | CAD | 121.7° | 120.0° |
| CAF | CAE | HAE | 119.2° | 120.0° |
| CAE | CAF | HAF | 109.5° | 109.5° |
| CAE | CAF | HAFA | 109.5° | 109.5° |
| CAE | CAF | H24 | 109.5° | 109.5° |
| CAD | CAE | HAE | 119.1° | 120.0° |
| CAE | CAD | CAA | 120.2° | 120.0° |
| CAE | CAD | CAC | 114.5° | 120.0° |
| CAA | CAD | CAC | 125.2° | 120.0° |
| CAD | CAA | HAA | 109.5° | 109.4° |
| CAD | CAA | HAAA | 109.4° | 109.5° |
| CAD | CAA | HAAB | 109.5° | 109.5° |
| CAD | CAC | CAB | 121.5° | 120.0° |
| CAD | CAC | HAC | 119.2° | 120.0° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.4° | 109.4° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| CAB | CAC | HAC | 119.2° | 120.0° |
| CAC | CAB | CAK | 131.4° | 120.0° |
| CAC | CAB | HAB | 114.3° | 120.0° |
| CAK | CAB | HAB | 114.3° | 120.0° |
| CAB | CAK | CAJ | 117.3° | 118.1° |
| CAB | CAK | CAL | 124.6° | 118.1° |
| CAJ | CAK | CAL | 118.1° | 123.8° |
| CAK | CAJ | CAI | 124.8° | 118.2° |
| CAK | CAJ | CAN | 121.7° | 123.7° |
| CAK | CAL | CAP | 115.0° | 110.0° |
| CAK | CAL | CAH | 112.1° | 109.3° |
| CAK | CAL | CAM | 110.3° | 109.4° |
| CAI | CAJ | CAN | 113.2° | 118.1° |
| CAJ | CAI | HAI | 109.5° | 109.5° |
| CAJ | CAI | HAIA | 109.4° | 109.5° |
| CAJ | CAI | HAIB | 109.5° | 109.4° |
| CAJ | CAN | CAO | 104.1° | 110.1° |
| CAJ | CAN | HAN | 111.3° | 109.3° |
| CAJ | CAN | HANA | 112.4° | 109.4° |
| HAI | CAI | HAIA | 109.5° | 109.5° |
| HAI | CAI | HAIB | 109.5° | 109.5° |
| HAIA | CAI | HAIB | 109.5° | 109.5° |
| CAO | CAN | HAN | 111.3° | 109.3° |
| CAO | CAN | HANA | 112.4° | 109.4° |
| CAN | CAO | CAP | 98.1° | 108.6° |
| CAN | CAO | HAO | 113.5° | 109.6° |
| CAN | CAO | HAOA | 115.8° | 109.6° |
| HAN | CAN | HANA | 105.4° | 109.2° |
| CAP | CAO | HAO | 113.5° | 109.6° |
| CAP | CAO | HAOA | 115.8° | 109.6° |
| CAO | CAP | CAL | 105.4° | 108.4° |
| CAO | CAP | HAP | 110.9° | 109.6° |
| CAO | CAP | HAPA | 111.8° | 109.6° |
| HAO | CAO | HAOA | 101.1° | 109.8° |
| CAL | CAP | HAP | 110.8° | 109.8° |
| CAL | CAP | HAPA | 111.8° | 109.5° |
| CAP | CAL | CAH | 107.4° | 109.6° |
| CAP | CAL | CAM | 103.9° | 109.3° |
| HAP | CAP | HAPA | 106.3° | 109.8° |
| CAH | CAL | CAM | 107.6° | 109.2° |
| CAL | CAH | HAH | 109.5° | 109.5° |
| CAL | CAH | HAHA | 109.5° | 109.5° |
| CAL | CAH | HAHB | 109.5° | 109.5° |
| CAL | CAM | HAM | 109.5° | 109.5° |
| CAL | CAM | HAMA | 109.5° | 109.5° |
| CAL | CAM | HAMB | 109.5° | 109.5° |
| HAH | CAH | HAHA | 109.5° | 109.5° |
| HAH | CAH | HAHB | 109.4° | 109.5° |
| HAHA | CAH | HAHB | 109.5° | 109.4° |
| HAM | CAM | HAMA | 109.5° | 109.4° |
| HAM | CAM | HAMB | 109.4° | 109.4° |
| HAMA | CAM | HAMB | 109.5° | 109.4° |
| HAF | CAF | HAFA | 109.4° | 109.4° |
| HAF | CAF | H24 | 109.4° | 109.5° |
| HAFA | CAF | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAE | CAD | HAE | 180.0° | 180.0° |
| CAF | CAE | CAD | CAA | 0.2° | 0.1° |
| CAF | CAE | CAD | CAC | 177.2° | 180.0° |
| CAE | CAF | HAF | HAFA | 120.0° | 120.0° |
| CAE | CAF | HAF | H24 | 120.0° | 120.0° |
| CAE | CAF | HAFA | H24 | 120.0° | 120.0° |
| CAE | CAD | CAA | CAC | 177.0° | 179.9° |
| CAE | CAD | CAA | HAA | 70.8° | 90.0° |
| CAE | CAD | CAA | HAAA | 169.2° | 150.0° |
| CAE | CAD | CAA | HAAB | 49.2° | 29.9° |
| CAE | CAD | CAC | CAB | 170.5° | 180.0° |
| CAE | CAD | CAC | HAC | 9.5° | 0.0° |
| CAD | CAE | CAF | HAF | 113.4° | 60.0° |
| CAD | CAE | CAF | HAFA | 126.6° | 60.0° |
| CAD | CAE | CAF | H24 | 6.6° | 180.0° |
| HAE | CAE | CAD | CAA | 179.9° | 179.9° |
| HAE | CAE | CAD | CAC | 2.8° | 0.0° |
| HAE | CAE | CAF | HAF | 66.6° | 120.0° |
| HAE | CAE | CAF | HAFA | 53.3° | 120.0° |
| HAE | CAE | CAF | H24 | 173.4° | 0.0° |
| CAD | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAD | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAD | CAA | HAAA | HAAB | 120.0° | 120.1° |
| CAA | CAD | CAC | CAB | 12.3° | 0.1° |
| CAA | CAD | CAC | HAC | 167.7° | 179.9° |
| CAC | CAD | CAA | HAA | 106.3° | 90.1° |
| CAC | CAD | CAA | HAAA | 13.7° | 29.9° |
| CAC | CAD | CAA | HAAB | 133.8° | 150.0° |
| CAD | CAC | CAB | HAC | 180.0° | 180.0° |
| CAD | CAC | CAB | CAK | 166.4° | 179.0° |
| CAD | CAC | CAB | HAB | 13.6° | 1.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAC | CAB | CAK | HAB | 180.0° | 180.0° |
| CAC | CAB | CAK | CAJ | 176.8° | 57.5° |
| CAC | CAB | CAK | CAL | 3.7° | 122.2° |
| HAC | CAC | CAB | CAK | 13.6° | 1.1° |
| HAC | CAC | CAB | HAB | 166.4° | 179.0° |
| CAB | CAK | CAJ | CAL | 179.6° | 179.7° |
| CAB | CAK | CAJ | CAI | 2.5° | 0.4° |
| CAB | CAK | CAJ | CAN | 176.5° | 179.7° |
| CAB | CAK | CAL | CAP | 177.3° | 162.7° |
| CAB | CAK | CAL | CAH | 54.2° | 76.9° |
| CAB | CAK | CAL | CAM | 65.6° | 42.6° |
| HAB | CAB | CAK | CAJ | 3.2° | 122.5° |
| HAB | CAB | CAK | CAL | 176.3° | 57.8° |
| CAK | CAJ | CAI | CAN | 174.5° | 179.9° |
| CAK | CAJ | CAI | HAI | 58.5° | 85.8° |
| CAK | CAJ | CAI | HAIA | 178.5° | 154.1° |
| CAK | CAJ | CAI | HAIB | 61.5° | 34.1° |
| CAK | CAJ | CAN | CAO | 41.2° | 17.1° |
| CAK | CAJ | CAN | HAN | 161.2° | 103.0° |
| CAK | CAJ | CAN | HANA | 80.8° | 137.4° |
| CAJ | CAK | CAL | CAP | 2.2° | 17.6° |
| CAJ | CAK | CAL | CAH | 125.3° | 102.8° |
| CAJ | CAK | CAL | CAM | 114.8° | 137.7° |
| CAL | CAK | CAJ | CAI | 177.1° | 179.3° |
| CAL | CAK | CAJ | CAN | 3.0° | 0.6° |
| CAK | CAL | CAP | CAO | 40.8° | 50.1° |
| CAK | CAL | CAP | CAH | 125.6° | 120.3° |
| CAK | CAL | CAP | CAM | 120.6° | 120.1° |
| CAK | CAL | CAP | HAP | 160.8° | 69.6° |
| CAK | CAL | CAP | HAPA | 80.8° | 169.7° |
| CAK | CAL | CAH | CAM | 121.4° | 119.6° |
| CAK | CAL | CAH | HAH | 171.8° | 60.0° |
| CAK | CAL | CAH | HAHA | 68.2° | 180.0° |
| CAK | CAL | CAH | HAHB | 51.8° | 60.1° |
| CAK | CAL | CAM | HAM | 115.5° | 54.4° |
| CAK | CAL | CAM | HAMA | 124.5° | 174.4° |
| CAK | CAL | CAM | HAMB | 4.5° | 65.6° |
| CAJ | CAI | HAI | HAIA | 120.0° | 120.1° |
| CAJ | CAI | HAI | HAIB | 120.0° | 119.9° |
| CAJ | CAI | HAIA | HAIB | 120.0° | 120.0° |
| CAI | CAJ | CAN | CAO | 144.1° | 162.8° |
| CAI | CAJ | CAN | HAN | 24.1° | 77.0° |
| CAI | CAJ | CAN | HANA | 93.9° | 42.6° |
| CAN | CAJ | CAI | HAI | 116.0° | 94.1° |
| CAN | CAJ | CAI | HAIA | 4.0° | 26.0° |
| CAN | CAJ | CAI | HAIB | 124.0° | 146.0° |
| CAJ | CAN | CAO | HAN | 120.0° | 120.1° |
| CAJ | CAN | CAO | HANA | 122.0° | 120.3° |
| CAJ | CAN | HAN | HANA | 122.2° | 119.7° |
| CAJ | CAN | CAO | CAP | 76.4° | 49.8° |
| CAJ | CAN | CAO | HAO | 43.6° | 169.5° |
| CAJ | CAN | CAO | HAOA | 159.9° | 69.9° |
| HAI | CAI | HAIA | HAIB | 120.0° | 120.0° |
| CAO | CAN | HAN | HANA | 122.2° | 119.7° |
| CAN | CAO | CAP | HAO | 120.0° | 119.7° |
| CAN | CAO | CAP | HAOA | 123.8° | 119.7° |
| CAN | CAO | HAO | HAOA | 124.6° | 120.5° |
| CAN | CAO | CAP | CAL | 76.6° | 68.3° |
| CAN | CAO | CAP | HAP | 163.4° | 51.5° |
| CAN | CAO | CAP | HAPA | 44.9° | 172.2° |
| HAN | CAN | CAO | CAP | 163.6° | 70.4° |
| HAN | CAN | CAO | HAO | 76.4° | 49.3° |
| HAN | CAN | CAO | HAOA | 39.9° | 169.9° |
| HANA | CAN | CAO | CAP | 45.6° | 170.0° |
| HANA | CAN | CAO | HAO | 165.6° | 70.3° |
| HANA | CAN | CAO | HAOA | 78.1° | 50.3° |
| CAP | CAO | HAO | HAOA | 124.6° | 120.5° |
| CAO | CAP | CAL | HAP | 120.0° | 119.7° |
| CAO | CAP | CAL | HAPA | 121.6° | 119.6° |
| CAO | CAP | HAP | HAPA | 121.7° | 120.5° |
| CAO | CAP | CAL | CAH | 166.4° | 70.1° |
| CAO | CAP | CAL | CAM | 79.8° | 170.2° |
| HAO | CAO | CAP | CAL | 43.3° | 172.0° |
| HAO | CAO | CAP | HAP | 76.7° | 68.2° |
| HAO | CAO | CAP | HAPA | 164.9° | 52.5° |
| HAOA | CAO | CAP | CAL | 159.6° | 51.4° |
| HAOA | CAO | CAP | HAP | 39.6° | 171.3° |
| HAOA | CAO | CAP | HAPA | 78.8° | 68.1° |
| CAL | CAP | HAP | HAPA | 121.6° | 120.5° |
| CAP | CAL | CAH | CAM | 111.3° | 119.7° |
| CAP | CAL | CAH | HAH | 60.9° | 179.3° |
| CAP | CAL | CAH | HAHA | 59.1° | 59.3° |
| CAP | CAL | CAH | HAHB | 179.1° | 60.6° |
| CAP | CAL | CAM | HAM | 8.3° | 66.1° |
| CAP | CAL | CAM | HAMA | 111.7° | 53.9° |
| CAP | CAL | CAM | HAMB | 128.3° | 173.9° |
| HAP | CAP | CAL | CAH | 73.6° | 170.2° |
| HAP | CAP | CAL | CAM | 40.2° | 50.5° |
| HAPA | CAP | CAL | CAH | 44.8° | 49.4° |
| HAPA | CAP | CAL | CAM | 158.6° | 70.2° |
| CAL | CAH | HAH | HAHA | 120.0° | 120.0° |
| CAL | CAH | HAH | HAHB | 120.0° | 120.0° |
| CAL | CAH | HAHA | HAHB | 120.0° | 119.9° |
| CAH | CAL | CAM | HAM | 122.0° | 174.0° |
| CAH | CAL | CAM | HAMA | 1.9° | 66.0° |
| CAH | CAL | CAM | HAMB | 118.1° | 54.0° |
| CAM | CAL | CAH | HAH | 50.3° | 59.7° |
| CAM | CAL | CAH | HAHA | 170.3° | 60.4° |
| CAM | CAL | CAH | HAHB | 69.7° | 179.7° |
| CAL | CAM | HAM | HAMA | 120.0° | 120.0° |
| CAL | CAM | HAM | HAMB | 120.0° | 120.0° |
| CAL | CAM | HAMA | HAMB | 120.0° | 120.1° |
| HAH | CAH | HAHA | HAHB | 120.0° | 120.0° |
| HAM | CAM | HAMA | HAMB | 120.0° | 119.9° |
| HAF | CAF | HAFA | H24 | 120.0° | 120.0° |
