MKS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAS | sing | 1.51Å | 1.54Å | |
| CAE | CAS | sing | 1.51Å | 1.51Å | |
| CAS | CAK | doub | 1.31Å | 1.52Å | |
| CAA | OAP | sing | 1.43Å | 1.44Å | |
| CAK | CAO | sing | 1.51Å | 1.54Å | |
| OAP | CAY | sing | 1.36Å | 1.38Å | |
| CAO | CAX | sing | 1.51Å | 1.40Å | |
| CAY | CAX | doub | 1.38Å | 1.40Å | Aromatic |
| CAY | CAU | sing | 1.40Å | 1.39Å | Aromatic |
| CAX | CBD | sing | 1.40Å | 1.42Å | Aromatic |
| OAH | CAU | sing | 1.36Å | 1.36Å | |
| OAF | CAZ | doub | 1.22Å | 1.23Å | |
| CAU | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CBD | CAZ | sing | 1.48Å | 1.42Å | |
| CBD | CBB | doub | 1.40Å | 1.41Å | Aromatic |
| CAZ | CBC | sing | 1.47Å | 1.40Å | |
| CAM | CBB | sing | 1.39Å | 1.40Å | Aromatic |
| CBB | OAQ | sing | 1.35Å | 1.38Å | |
| OAI | CAV | sing | 1.36Å | 1.37Å | |
| CBC | CAV | sing | 1.40Å | 1.41Å | Aromatic |
| CBC | CBA | doub | 1.41Å | 1.39Å | Aromatic |
| CAV | CAW | doub | 1.38Å | 1.41Å | Aromatic |
| OAQ | CBA | sing | 1.35Å | 1.37Å | |
| CBA | CAL | sing | 1.39Å | 1.39Å | Aromatic |
| CAW | CAN | sing | 1.51Å | 1.42Å | |
| CAW | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | CAJ | sing | 1.51Å | 1.57Å | |
| CAL | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAR | doub | 1.31Å | 1.54Å | |
| CAT | OAG | sing | 1.36Å | 1.35Å | |
| CAR | CAB | sing | 1.51Å | 1.53Å | |
| CAR | CAC | sing | 1.51Å | 1.53Å | |
| CAD | H1 | sing | 1.09Å | 1.10Å | |
| CAD | H2 | sing | 1.09Å | 1.10Å | |
| CAD | H3 | sing | 1.09Å | 1.10Å | |
| CAE | H4 | sing | 1.09Å | 1.10Å | |
| CAE | H5 | sing | 1.09Å | 1.10Å | |
| CAE | H6 | sing | 1.09Å | 1.10Å | |
| CAK | H7 | sing | 1.08Å | 1.08Å | |
| CAO | H8 | sing | 1.09Å | 1.10Å | |
| CAO | H9 | sing | 1.09Å | 1.10Å | |
| OAI | H10 | sing | 0.97Å | 0.95Å | |
| CAN | H11 | sing | 1.09Å | 1.10Å | |
| CAN | H12 | sing | 1.09Å | 1.10Å | |
| CAJ | H13 | sing | 1.08Å | 1.08Å | |
| CAC | H14 | sing | 1.09Å | 1.10Å | |
| CAC | H15 | sing | 1.09Å | 1.10Å | |
| CAC | H16 | sing | 1.09Å | 1.10Å | |
| CAB | H17 | sing | 1.09Å | 1.10Å | |
| CAB | H18 | sing | 1.09Å | 1.10Å | |
| CAB | H19 | sing | 1.09Å | 1.10Å | |
| OAG | H20 | sing | 0.97Å | 0.95Å | |
| CAL | H21 | sing | 1.08Å | 1.08Å | |
| CAM | H22 | sing | 1.08Å | 1.08Å | |
| OAH | H23 | sing | 0.97Å | 0.95Å | |
| CAA | H24 | sing | 1.09Å | 1.10Å | |
| CAA | H25 | sing | 1.09Å | 1.10Å | |
| CAA | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAS | CAE | 119.1° | 120.0° |
| CAD | CAS | CAK | 122.4° | 120.0° |
| CAS | CAD | H1 | 109.5° | 109.5° |
| CAS | CAD | H2 | 109.4° | 109.5° |
| CAS | CAD | H3 | 109.5° | 109.5° |
| CAE | CAS | CAK | 118.4° | 120.0° |
| CAS | CAE | H4 | 109.5° | 109.4° |
| CAS | CAE | H5 | 109.5° | 109.5° |
| CAS | CAE | H6 | 109.5° | 109.4° |
| CAS | CAK | CAO | 119.8° | 120.0° |
| CAS | CAK | H7 | 120.1° | 120.0° |
| CAA | OAP | CAY | 110.8° | 117.0° |
| OAP | CAA | H24 | 109.5° | 109.5° |
| OAP | CAA | H25 | 109.5° | 109.5° |
| OAP | CAA | H26 | 109.4° | 109.5° |
| CAK | CAO | CAX | 113.2° | 109.5° |
| CAO | CAK | H7 | 120.1° | 120.0° |
| CAK | CAO | H8 | 108.5° | 109.5° |
| CAK | CAO | H9 | 108.5° | 109.4° |
| OAP | CAY | CAX | 117.3° | 120.1° |
| OAP | CAY | CAU | 119.7° | 120.0° |
| CAO | CAX | CAY | 116.1° | 120.2° |
| CAO | CAX | CBD | 125.2° | 120.2° |
| CAX | CAO | H8 | 108.6° | 109.4° |
| CAX | CAO | H9 | 108.5° | 109.5° |
| CAX | CAY | CAU | 123.0° | 120.0° |
| CAY | CAX | CBD | 118.6° | 119.6° |
| CAY | CAU | OAH | 117.6° | 119.7° |
| CAY | CAU | CAM | 119.2° | 120.6° |
| CAX | CBD | CAZ | 124.4° | 120.9° |
| CAX | CBD | CBB | 117.2° | 120.6° |
| OAH | CAU | CAM | 123.2° | 119.7° |
| CAU | OAH | H23 | 109.5° | 114.0° |
| OAF | CAZ | CBD | 121.9° | 122.1° |
| OAF | CAZ | CBC | 117.7° | 122.0° |
| CAU | CAM | CBB | 118.7° | 120.1° |
| CAU | CAM | H22 | 120.6° | 120.0° |
| CAZ | CBD | CBB | 118.3° | 118.5° |
| CBD | CAZ | CBC | 120.4° | 115.9° |
| CBD | CBB | CAM | 123.2° | 119.1° |
| CBD | CBB | OAQ | 119.1° | 121.0° |
| CAZ | CBC | CAV | 122.6° | 121.0° |
| CAZ | CBC | CBA | 119.2° | 118.5° |
| CAM | CBB | OAQ | 117.6° | 119.9° |
| CBB | CAM | H22 | 120.7° | 119.9° |
| CBB | OAQ | CBA | 122.2° | 121.9° |
| OAI | CAV | CBC | 118.8° | 120.2° |
| OAI | CAV | CAW | 118.2° | 120.3° |
| CAV | OAI | H10 | 109.5° | 114.0° |
| CAV | CBC | CBA | 118.2° | 120.5° |
| CBC | CAV | CAW | 123.0° | 119.5° |
| CBC | CBA | OAQ | 120.1° | 121.0° |
| CBC | CBA | CAL | 120.3° | 119.0° |
| CAV | CAW | CAN | 123.4° | 120.0° |
| CAV | CAW | CAT | 115.9° | 120.0° |
| OAQ | CBA | CAL | 119.6° | 119.9° |
| CBA | CAL | CAT | 120.2° | 120.2° |
| CBA | CAL | H21 | 119.9° | 119.9° |
| CAN | CAW | CAT | 120.6° | 120.0° |
| CAW | CAN | CAJ | 108.5° | 109.5° |
| CAW | CAN | H11 | 109.7° | 109.5° |
| CAW | CAN | H12 | 109.7° | 109.5° |
| CAW | CAT | CAL | 122.4° | 120.8° |
| CAW | CAT | OAG | 117.6° | 119.6° |
| CAN | CAJ | CAR | 122.1° | 120.0° |
| CAJ | CAN | H11 | 109.7° | 109.4° |
| CAJ | CAN | H12 | 109.7° | 109.5° |
| CAN | CAJ | H13 | 119.0° | 120.0° |
| CAL | CAT | OAG | 119.9° | 119.6° |
| CAT | CAL | H21 | 119.9° | 119.9° |
| CAJ | CAR | CAB | 119.4° | 120.0° |
| CAJ | CAR | CAC | 121.3° | 120.0° |
| CAR | CAJ | H13 | 119.0° | 120.0° |
| CAT | OAG | H20 | 109.5° | 114.0° |
| CAB | CAR | CAC | 119.3° | 120.0° |
| CAR | CAB | H17 | 109.5° | 109.5° |
| CAR | CAB | H18 | 109.5° | 109.5° |
| CAR | CAB | H19 | 109.4° | 109.4° |
| CAR | CAC | H14 | 109.5° | 109.4° |
| CAR | CAC | H15 | 109.5° | 109.5° |
| CAR | CAC | H16 | 109.5° | 109.5° |
| H1 | CAD | H2 | 109.5° | 109.5° |
| H1 | CAD | H3 | 109.4° | 109.4° |
| H2 | CAD | H3 | 109.5° | 109.5° |
| H4 | CAE | H5 | 109.5° | 109.5° |
| H4 | CAE | H6 | 109.5° | 109.5° |
| H5 | CAE | H6 | 109.5° | 109.5° |
| H8 | CAO | H9 | 109.5° | 109.5° |
| H11 | CAN | H12 | 109.5° | 109.4° |
| H14 | CAC | H15 | 109.5° | 109.5° |
| H14 | CAC | H16 | 109.5° | 109.4° |
| H15 | CAC | H16 | 109.4° | 109.5° |
| H17 | CAB | H18 | 109.5° | 109.5° |
| H17 | CAB | H19 | 109.5° | 109.5° |
| H18 | CAB | H19 | 109.5° | 109.5° |
| H24 | CAA | H25 | 109.5° | 109.5° |
| H24 | CAA | H26 | 109.5° | 109.4° |
| H25 | CAA | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAS | CAE | CAK | 176.5° | 179.9° |
| CAD | CAS | CAK | CAO | 1.9° | 6.4° |
| CAS | CAD | H1 | H2 | 120.0° | 120.1° |
| CAS | CAD | H1 | H3 | 120.0° | 120.0° |
| CAS | CAD | H2 | H3 | 120.0° | 120.0° |
| CAD | CAS | CAE | H4 | 180.0° | 0.1° |
| CAD | CAS | CAE | H5 | 60.0° | 119.9° |
| CAD | CAS | CAE | H6 | 60.0° | 120.0° |
| CAD | CAS | CAK | H7 | 178.1° | 173.7° |
| CAE | CAS | CAK | CAO | 178.3° | 173.7° |
| CAE | CAS | CAD | H1 | 180.0° | 125.0° |
| CAE | CAS | CAD | H2 | 60.0° | 5.0° |
| CAE | CAS | CAD | H3 | 60.0° | 115.0° |
| CAS | CAE | H4 | H5 | 120.0° | 120.0° |
| CAS | CAE | H4 | H6 | 120.0° | 119.9° |
| CAS | CAE | H5 | H6 | 120.0° | 120.0° |
| CAE | CAS | CAK | H7 | 1.7° | 6.2° |
| CAS | CAK | CAO | H7 | 180.0° | 179.9° |
| CAS | CAK | CAO | CAX | 126.5° | 126.2° |
| CAK | CAS | CAD | H1 | 3.7° | 54.9° |
| CAK | CAS | CAD | H2 | 116.4° | 174.9° |
| CAK | CAS | CAD | H3 | 123.6° | 65.1° |
| CAK | CAS | CAE | H4 | 3.5° | 180.0° |
| CAK | CAS | CAE | H5 | 123.5° | 60.0° |
| CAK | CAS | CAE | H6 | 116.5° | 60.1° |
| CAS | CAK | CAO | H8 | 112.9° | 113.9° |
| CAS | CAK | CAO | H9 | 6.0° | 6.1° |
| CAA | OAP | CAY | CAX | 104.9° | 89.9° |
| CAA | OAP | CAY | CAU | 75.3° | 89.7° |
| OAP | CAA | H24 | H25 | 120.0° | 120.1° |
| OAP | CAA | H24 | H26 | 120.0° | 120.0° |
| OAP | CAA | H25 | H26 | 120.0° | 120.0° |
| CAK | CAO | CAX | H8 | 120.5° | 120.0° |
| CAK | CAO | CAX | H9 | 120.5° | 120.0° |
| CAK | CAO | CAX | CAY | 101.2° | 90.3° |
| CAK | CAO | CAX | CBD | 80.8° | 90.0° |
| CAK | CAO | H8 | H9 | 118.3° | 120.0° |
| OAP | CAY | CAX | CAO | 1.4° | 0.1° |
| OAP | CAY | CAX | CAU | 179.8° | 179.7° |
| OAP | CAY | CAX | CBD | 179.5° | 179.8° |
| OAP | CAY | CAU | OAH | 0.1° | 0.2° |
| OAP | CAY | CAU | CAM | 179.8° | 179.9° |
| CAY | OAP | CAA | H24 | 180.0° | 180.0° |
| CAY | OAP | CAA | H25 | 60.0° | 59.9° |
| CAY | OAP | CAA | H26 | 60.0° | 60.1° |
| CAO | CAX | CAY | CBD | 178.1° | 179.7° |
| CAO | CAX | CAY | CAU | 178.4° | 179.8° |
| CAO | CAX | CBD | CAZ | 1.4° | 0.5° |
| CAO | CAX | CBD | CBB | 177.7° | 179.7° |
| CAX | CAO | CAK | H7 | 53.5° | 53.7° |
| CAX | CAO | H8 | H9 | 118.3° | 120.0° |
| CAX | CAY | CAU | OAH | 179.9° | 179.9° |
| CAX | CAY | CAU | CAM | 0.4° | 0.4° |
| CAY | CAX | CBD | CAZ | 179.3° | 179.3° |
| CAY | CAX | CBD | CBB | 0.2° | 0.6° |
| CAY | CAX | CAO | H8 | 138.2° | 149.7° |
| CAY | CAX | CAO | H9 | 19.3° | 29.7° |
| CAU | CAY | CAX | CBD | 0.3° | 0.5° |
| CAY | CAU | OAH | CAM | 179.7° | 179.7° |
| CAY | CAU | CAM | CBB | 1.5° | 0.4° |
| CAY | CAU | CAM | H22 | 178.4° | 179.7° |
| CAY | CAU | OAH | H23 | 180.0° | 89.7° |
| CAX | CBD | CAZ | OAF | 7.4° | 12.9° |
| CAX | CBD | CAZ | CBB | 179.1° | 179.8° |
| CAX | CBD | CAZ | CBC | 174.7° | 167.1° |
| CAX | CBD | CBB | CAM | 1.4° | 0.5° |
| CAX | CBD | CBB | OAQ | 177.8° | 179.2° |
| CBD | CAX | CAO | H8 | 39.8° | 30.0° |
| CBD | CAX | CAO | H9 | 158.7° | 150.0° |
| OAH | CAU | CAM | CBB | 178.8° | 179.9° |
| OAH | CAU | CAM | H22 | 1.2° | 0.0° |
| OAF | CAZ | CBD | CBC | 178.0° | 180.0° |
| OAF | CAZ | CBD | CBB | 173.6° | 167.3° |
| OAF | CAZ | CBC | CAV | 6.0° | 12.7° |
| OAF | CAZ | CBC | CBA | 170.9° | 167.3° |
| CAU | CAM | CBB | CBD | 2.1° | 0.5° |
| CAU | CAM | CBB | H22 | 180.0° | 179.9° |
| CAU | CAM | CBB | OAQ | 178.5° | 179.3° |
| CAM | CAU | OAH | H23 | 0.3° | 90.0° |
| CAZ | CBD | CBB | CAM | 179.4° | 179.3° |
| CAZ | CBD | CBB | OAQ | 3.1° | 1.0° |
| CBD | CAZ | CBC | CAV | 176.0° | 167.3° |
| CBD | CAZ | CBC | CBA | 7.1° | 12.7° |
| CBB | CBD | CAZ | CBC | 4.4° | 12.7° |
| CBD | CBB | CAM | OAQ | 176.4° | 179.7° |
| CBD | CBB | OAQ | CBA | 8.2° | 16.0° |
| CBD | CBB | CAM | H22 | 177.9° | 179.6° |
| CAZ | CBC | CAV | OAI | 0.4° | 0.6° |
| CAZ | CBC | CAV | CBA | 177.0° | 179.9° |
| CAZ | CBC | CAV | CAW | 178.2° | 179.4° |
| CAZ | CBC | CBA | OAQ | 2.2° | 1.1° |
| CAZ | CBC | CBA | CAL | 178.2° | 179.3° |
| CAM | CBB | OAQ | CBA | 175.3° | 164.2° |
| CBB | OAQ | CBA | CBC | 5.5° | 16.1° |
| CBB | OAQ | CBA | CAL | 174.0° | 164.2° |
| OAQ | CBB | CAM | H22 | 1.5° | 0.7° |
| OAI | CAV | CBC | CAW | 178.6° | 179.9° |
| OAI | CAV | CBC | CBA | 177.3° | 179.5° |
| OAI | CAV | CAW | CAN | 3.8° | 0.1° |
| OAI | CAV | CAW | CAT | 178.0° | 179.9° |
| CAV | CBC | CBA | OAQ | 179.3° | 179.0° |
| CAV | CBC | CBA | CAL | 1.2° | 0.7° |
| CBC | CAV | CAW | CAN | 177.6° | 179.8° |
| CBC | CAV | CAW | CAT | 0.6° | 0.2° |
| CBC | CAV | OAI | H10 | 3.0° | 90.0° |
| CBA | CBC | CAV | CAW | 1.3° | 0.6° |
| CBC | CBA | OAQ | CAL | 179.6° | 179.7° |
| CBC | CBA | CAL | CAT | 0.5° | 0.4° |
| CBC | CBA | CAL | H21 | 179.5° | 179.7° |
| CAV | CAW | CAN | CAT | 178.2° | 180.0° |
| CAV | CAW | CAN | CAJ | 95.5° | 90.0° |
| CAV | CAW | CAT | CAL | 0.1° | 0.1° |
| CAV | CAW | CAT | OAG | 179.1° | 179.8° |
| CAW | CAV | OAI | H10 | 175.6° | 90.0° |
| CAV | CAW | CAN | H11 | 144.6° | 150.0° |
| CAV | CAW | CAN | H12 | 24.3° | 30.0° |
| OAQ | CBA | CAL | CAT | 180.0° | 179.3° |
| OAQ | CBA | CAL | H21 | 0.0° | 0.6° |
| CBA | CAL | CAT | CAW | 0.2° | 0.0° |
| CBA | CAL | CAT | H21 | 180.0° | 179.9° |
| CBA | CAL | CAT | OAG | 179.1° | 179.9° |
| CAW | CAN | CAJ | H11 | 119.8° | 120.0° |
| CAW | CAN | CAJ | H12 | 119.8° | 120.0° |
| CAN | CAW | CAT | CAL | 178.4° | 179.9° |
| CAW | CAN | CAJ | CAR | 148.4° | 127.5° |
| CAN | CAW | CAT | OAG | 2.6° | 0.2° |
| CAW | CAN | H11 | H12 | 120.5° | 120.0° |
| CAW | CAN | CAJ | H13 | 31.6° | 52.5° |
| CAT | CAW | CAN | CAJ | 82.6° | 90.0° |
| CAW | CAT | CAL | OAG | 178.9° | 179.9° |
| CAT | CAW | CAN | H11 | 37.2° | 30.0° |
| CAT | CAW | CAN | H12 | 157.5° | 150.0° |
| CAW | CAT | OAG | H20 | 180.0° | 89.9° |
| CAW | CAT | CAL | H21 | 179.8° | 179.9° |
| CAN | CAJ | CAR | H13 | 180.0° | 179.9° |
| CAN | CAJ | CAR | CAB | 179.5° | 8.0° |
| CAN | CAJ | CAR | CAC | 1.9° | 172.0° |
| CAJ | CAN | H11 | H12 | 120.5° | 120.0° |
| CAL | CAT | OAG | H20 | 1.0° | 90.0° |
| CAJ | CAR | CAB | CAC | 177.7° | 179.9° |
| CAR | CAJ | CAN | H11 | 28.5° | 7.5° |
| CAR | CAJ | CAN | H12 | 91.8° | 112.4° |
| CAJ | CAR | CAC | H14 | 180.0° | 90.0° |
| CAJ | CAR | CAC | H15 | 60.0° | 150.0° |
| CAJ | CAR | CAC | H16 | 60.0° | 29.9° |
| CAJ | CAR | CAB | H17 | 180.0° | 5.6° |
| CAJ | CAR | CAB | H18 | 60.0° | 125.6° |
| CAJ | CAR | CAB | H19 | 60.0° | 114.4° |
| OAG | CAT | CAL | H21 | 0.9° | 0.2° |
| CAB | CAR | CAJ | H13 | 0.5° | 171.9° |
| CAB | CAR | CAC | H14 | 2.4° | 90.0° |
| CAB | CAR | CAC | H15 | 122.4° | 29.9° |
| CAB | CAR | CAC | H16 | 117.6° | 150.0° |
| CAR | CAB | H17 | H18 | 120.0° | 120.0° |
| CAR | CAB | H17 | H19 | 120.0° | 120.0° |
| CAR | CAB | H18 | H19 | 120.0° | 120.0° |
| CAC | CAR | CAJ | H13 | 178.1° | 8.0° |
| CAR | CAC | H14 | H15 | 120.0° | 120.0° |
| CAR | CAC | H14 | H16 | 120.0° | 120.0° |
| CAR | CAC | H15 | H16 | 120.0° | 120.1° |
| CAC | CAR | CAB | H17 | 2.4° | 174.3° |
| CAC | CAR | CAB | H18 | 117.7° | 54.4° |
| CAC | CAR | CAB | H19 | 122.3° | 65.7° |
| H1 | CAD | H2 | H3 | 120.0° | 120.0° |
| H4 | CAE | H5 | H6 | 120.0° | 120.0° |
| H7 | CAK | CAO | H8 | 67.1° | 66.2° |
| H7 | CAK | CAO | H9 | 174.0° | 173.8° |
| H11 | CAN | CAJ | H13 | 151.5° | 172.5° |
| H12 | CAN | CAJ | H13 | 88.2° | 67.5° |
| H14 | CAC | H15 | H16 | 120.0° | 120.0° |
| H17 | CAB | H18 | H19 | 120.0° | 120.1° |
| H24 | CAA | H25 | H26 | 120.0° | 119.9° |
