S68
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL5 | CAR | sing | 1.80Å | 1.83Å | |
| CL1 | CAL | sing | 1.74Å | 1.66Å | |
| CAR | CAL | sing | 1.53Å | 1.36Å | |
| CAR | CAN | sing | 1.56Å | 1.53Å | |
| CAR | CAQ | sing | 1.57Å | 1.52Å | |
| CAH | CAN | sing | 1.53Å | 1.56Å | |
| CAH | OAJ | sing | 1.43Å | 1.46Å | |
| CAL | CAM | doub | 1.32Å | 1.32Å | |
| CL4 | CAQ | sing | 1.80Å | 1.72Å | |
| CAN | CAO | sing | 1.54Å | 1.59Å | |
| OAJ | SAP | sing | 1.52Å | 1.55Å | |
| CAQ | CL3 | sing | 1.80Å | 1.81Å | |
| CAQ | CAS | sing | 1.57Å | 1.55Å | |
| CAM | CAS | sing | 1.53Å | 1.36Å | |
| CAM | CL2 | sing | 1.74Å | 1.72Å | |
| CAS | CAO | sing | 1.56Å | 1.54Å | |
| CAS | CL6 | sing | 1.80Å | 1.85Å | |
| SAP | OAA | doub | 1.42Å | 1.54Å | |
| SAP | OAK | sing | 1.52Å | 1.54Å | |
| CAO | CAI | sing | 1.53Å | 1.49Å | |
| CAI | OAK | sing | 1.43Å | 1.42Å | |
| CAH | H1 | sing | 1.09Å | 1.10Å | |
| CAH | H2 | sing | 1.09Å | 1.10Å | |
| CAI | H3 | sing | 1.09Å | 1.10Å | |
| CAI | H4 | sing | 1.09Å | 1.10Å | |
| CAN | H5 | sing | 1.09Å | 1.10Å | |
| CAO | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL5 | CAR | CAL | 112.1° | 116.4° |
| CL5 | CAR | CAN | 116.6° | 116.4° |
| CL5 | CAR | CAQ | 116.3° | 117.4° |
| CL1 | CAL | CAR | 122.7° | 125.8° |
| CL1 | CAL | CAM | 127.4° | 125.8° |
| CAL | CAR | CAN | 109.3° | 104.0° |
| CAL | CAR | CAQ | 101.6° | 99.7° |
| CAR | CAL | CAM | 109.7° | 108.4° |
| CAN | CAR | CAQ | 99.3° | 100.3° |
| CAR | CAN | CAH | 111.7° | 108.0° |
| CAR | CAN | CAO | 99.9° | 103.9° |
| CAR | CAN | H5 | 109.6° | 112.2° |
| CAR | CAQ | CL4 | 108.2° | 112.6° |
| CAR | CAQ | CL3 | 111.0° | 112.5° |
| CAR | CAQ | CAS | 91.3° | 93.4° |
| CAN | CAH | OAJ | 110.6° | 109.4° |
| CAH | CAN | CAO | 117.2° | 109.7° |
| CAN | CAH | H1 | 109.2° | 109.5° |
| CAN | CAH | H2 | 109.2° | 109.5° |
| CAH | CAN | H5 | 109.3° | 111.3° |
| CAH | OAJ | SAP | 120.2° | 114.3° |
| OAJ | CAH | H1 | 109.2° | 109.4° |
| OAJ | CAH | H2 | 109.2° | 109.5° |
| CAL | CAM | CAS | 107.6° | 108.4° |
| CAL | CAM | CL2 | 127.9° | 125.8° |
| CL4 | CAQ | CL3 | 106.9° | 112.1° |
| CL4 | CAQ | CAS | 114.4° | 112.5° |
| CAN | CAO | CAS | 102.7° | 103.9° |
| CAN | CAO | CAI | 113.9° | 109.7° |
| CAO | CAN | H5 | 108.8° | 111.4° |
| CAN | CAO | H6 | 108.8° | 111.4° |
| OAJ | SAP | OAA | 110.7° | 103.0° |
| OAJ | SAP | OAK | 113.5° | 104.5° |
| CL3 | CAQ | CAS | 123.4° | 112.5° |
| CAQ | CAS | CAM | 102.3° | 99.7° |
| CAQ | CAS | CAO | 96.5° | 100.3° |
| CAQ | CAS | CL6 | 119.2° | 116.7° |
| CAS | CAM | CL2 | 124.4° | 125.8° |
| CAM | CAS | CAO | 109.1° | 104.0° |
| CAM | CAS | CL6 | 109.3° | 116.4° |
| CAO | CAS | CL6 | 118.7° | 117.0° |
| CAS | CAO | CAI | 111.5° | 108.0° |
| CAS | CAO | H6 | 109.5° | 112.2° |
| OAA | SAP | OAK | 109.6° | 103.0° |
| SAP | OAK | CAI | 121.0° | 114.3° |
| CAO | CAI | OAK | 106.0° | 109.5° |
| CAO | CAI | H3 | 110.3° | 109.5° |
| CAO | CAI | H4 | 110.3° | 109.4° |
| CAI | CAO | H6 | 110.2° | 111.4° |
| OAK | CAI | H3 | 110.3° | 109.5° |
| OAK | CAI | H4 | 110.3° | 109.5° |
| H1 | CAH | H2 | 109.5° | 109.5° |
| H3 | CAI | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL5 | CAR | CAL | CL1 | 24.6° | 19.2° |
| CL5 | CAR | CAL | CAN | 130.9° | 129.4° |
| CL5 | CAR | CAL | CAQ | 124.9° | 127.3° |
| CL5 | CAR | CAN | CAQ | 125.8° | 127.8° |
| CL5 | CAR | CAN | CAH | 70.0° | 79.7° |
| CL5 | CAR | CAL | CAM | 158.4° | 160.7° |
| CL5 | CAR | CAQ | CL4 | 52.5° | 60.1° |
| CL5 | CAR | CAN | CAO | 165.4° | 163.9° |
| CL5 | CAR | CAQ | CL3 | 64.5° | 67.7° |
| CL5 | CAR | CAQ | CAS | 168.7° | 176.2° |
| CL5 | CAR | CAN | H5 | 51.2° | 43.4° |
| CL1 | CAL | CAR | CAM | 177.0° | 180.0° |
| CL1 | CAL | CAR | CAN | 106.4° | 110.1° |
| CL1 | CAL | CAR | CAQ | 149.4° | 146.6° |
| CL1 | CAL | CAM | CAS | 177.9° | 179.9° |
| CL1 | CAL | CAM | CL2 | 0.1° | 0.1° |
| CAL | CAR | CAN | CAQ | 105.8° | 102.9° |
| CAL | CAR | CAN | CAH | 58.4° | 49.7° |
| CAL | CAR | CAQ | CL4 | 69.5° | 66.5° |
| CAL | CAR | CAN | CAO | 66.2° | 66.7° |
| CAL | CAR | CAQ | CL3 | 173.5° | 165.6° |
| CAL | CAR | CAQ | CAS | 46.7° | 49.6° |
| CAR | CAL | CAM | CAS | 1.0° | 0.1° |
| CAR | CAL | CAM | CL2 | 176.7° | 179.9° |
| CAL | CAR | CAN | H5 | 179.6° | 172.7° |
| CAR | CAN | CAH | CAO | 114.3° | 112.6° |
| CAR | CAN | CAH | H5 | 121.4° | 123.6° |
| CAR | CAN | CAH | OAJ | 173.3° | 168.4° |
| CAN | CAR | CAL | CAM | 70.7° | 69.9° |
| CAN | CAR | CAQ | CL4 | 178.5° | 172.8° |
| CAR | CAN | CAO | H5 | 114.7° | 121.1° |
| CAN | CAR | CAQ | CL3 | 61.5° | 59.4° |
| CAN | CAR | CAQ | CAS | 65.3° | 56.7° |
| CAR | CAN | CAO | CAS | 1.4° | 0.1° |
| CAR | CAN | CAO | CAI | 122.0° | 115.3° |
| CAR | CAN | CAH | H1 | 53.1° | 48.4° |
| CAR | CAN | CAH | H2 | 66.5° | 71.6° |
| CAR | CAN | CAO | H6 | 114.6° | 120.9° |
| CAQ | CAR | CAN | CAH | 164.2° | 152.5° |
| CAQ | CAR | CAL | CAM | 33.6° | 33.4° |
| CAR | CAQ | CL4 | CL3 | 119.5° | 128.0° |
| CAR | CAQ | CL4 | CAS | 100.1° | 104.0° |
| CAQ | CAR | CAN | CAO | 39.6° | 36.1° |
| CAR | CAQ | CL3 | CAS | 106.4° | 103.9° |
| CAR | CAQ | CAS | CAM | 46.8° | 49.5° |
| CAR | CAQ | CAS | CAO | 64.5° | 56.8° |
| CAR | CAQ | CAS | CL6 | 167.4° | 175.7° |
| CAQ | CAR | CAN | H5 | 74.6° | 84.4° |
| CAN | CAH | OAJ | H1 | 120.2° | 120.0° |
| CAN | CAH | OAJ | H2 | 120.2° | 120.0° |
| CAH | CAN | CAO | H5 | 124.5° | 123.7° |
| CAN | CAH | OAJ | SAP | 76.2° | 100.4° |
| CAH | CAN | CAO | CAS | 119.3° | 115.1° |
| CAH | CAN | CAO | CAI | 1.3° | 0.1° |
| CAN | CAH | H1 | H2 | 119.5° | 120.0° |
| CAH | CAN | CAO | H6 | 124.6° | 123.9° |
| OAJ | CAH | CAN | CAO | 72.4° | 79.0° |
| CAH | OAJ | SAP | OAA | 80.7° | 46.0° |
| CAH | OAJ | SAP | OAK | 43.0° | 61.4° |
| OAJ | CAH | H1 | H2 | 119.5° | 120.0° |
| OAJ | CAH | CAN | H5 | 51.9° | 44.8° |
| CAL | CAM | CAS | CAQ | 31.5° | 33.3° |
| CAL | CAM | CAS | CL2 | 177.9° | 180.0° |
| CAL | CAM | CAS | CAO | 70.0° | 70.0° |
| CAL | CAM | CAS | CL6 | 158.7° | 159.8° |
| CL4 | CAQ | CL3 | CAS | 135.8° | 128.0° |
| CL4 | CAQ | CAS | CAM | 63.9° | 66.7° |
| CL4 | CAQ | CAS | CAO | 175.2° | 173.0° |
| CL4 | CAQ | CAS | CL6 | 56.8° | 59.5° |
| CAN | CAO | CAS | CAQ | 40.8° | 36.3° |
| CAN | CAO | CAS | CAM | 64.7° | 66.5° |
| CAN | CAO | CAS | CAI | 122.3° | 116.4° |
| CAN | CAO | CAS | H6 | 115.5° | 120.5° |
| CAN | CAO | CAS | CL6 | 169.3° | 163.6° |
| CAN | CAO | CAI | H6 | 122.6° | 123.8° |
| CAN | CAO | CAI | OAK | 73.6° | 78.9° |
| CAO | CAN | CAH | H1 | 167.5° | 161.0° |
| CAO | CAN | CAH | H2 | 47.8° | 41.0° |
| CAN | CAO | CAI | H3 | 45.8° | 41.2° |
| CAN | CAO | CAI | H4 | 166.9° | 161.2° |
| OAJ | SAP | OAA | OAK | 126.0° | 108.5° |
| OAJ | SAP | OAK | CAI | 52.5° | 61.4° |
| SAP | OAJ | CAH | H1 | 163.7° | 139.7° |
| SAP | OAJ | CAH | H2 | 44.0° | 19.6° |
| CL3 | CAQ | CAS | CAM | 163.1° | 165.6° |
| CL3 | CAQ | CAS | CAO | 51.9° | 59.3° |
| CL3 | CAQ | CAS | CL6 | 76.2° | 68.2° |
| CAQ | CAS | CAM | CAO | 101.4° | 103.3° |
| CAQ | CAS | CAM | CL6 | 127.3° | 126.4° |
| CAQ | CAS | CAM | CL2 | 150.7° | 146.7° |
| CAQ | CAS | CAO | CL6 | 128.5° | 127.3° |
| CAQ | CAS | CAO | CAI | 163.1° | 152.7° |
| CAQ | CAS | CAO | H6 | 74.7° | 84.2° |
| CAM | CAS | CAO | CL6 | 126.1° | 129.9° |
| CAM | CAS | CAO | CAI | 57.6° | 49.8° |
| CAM | CAS | CAO | H6 | 179.8° | 173.0° |
| CL2 | CAM | CAS | CAO | 107.9° | 110.0° |
| CL2 | CAM | CAS | CL6 | 23.4° | 20.2° |
| CAS | CAO | CAI | H6 | 121.8° | 123.6° |
| CAS | CAO | CAI | OAK | 170.8° | 168.6° |
| CAS | CAO | CAI | H3 | 69.7° | 71.4° |
| CAS | CAO | CAI | H4 | 51.4° | 48.6° |
| CAS | CAO | CAN | H5 | 116.2° | 121.2° |
| CL6 | CAS | CAO | CAI | 68.4° | 80.0° |
| CL6 | CAS | CAO | H6 | 53.7° | 43.1° |
| OAA | SAP | OAK | CAI | 71.8° | 46.0° |
| SAP | OAK | CAI | CAO | 92.7° | 100.4° |
| SAP | OAK | CAI | H3 | 26.7° | 19.6° |
| SAP | OAK | CAI | H4 | 147.8° | 139.7° |
| CAO | CAI | OAK | H3 | 119.5° | 120.0° |
| CAO | CAI | OAK | H4 | 119.5° | 120.0° |
| CAO | CAI | H3 | H4 | 121.6° | 120.0° |
| CAI | CAO | CAN | H5 | 123.2° | 123.6° |
| OAK | CAI | H3 | H4 | 121.6° | 120.0° |
| OAK | CAI | CAO | H6 | 49.0° | 45.0° |
| H1 | CAH | CAN | H5 | 68.3° | 75.2° |
| H2 | CAH | CAN | H5 | 172.1° | 164.8° |
| H3 | CAI | CAO | H6 | 168.5° | 165.0° |
| H4 | CAI | CAO | H6 | 70.4° | 75.0° |
| H5 | CAN | CAO | H6 | 0.1° | 0.2° |
