MKT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAR | sing | 1.51Å | 1.55Å | |
| CAD | CAR | sing | 1.51Å | 1.52Å | |
| CAR | CAK | doub | 1.31Å | 1.52Å | |
| CAK | CAO | sing | 1.51Å | 1.52Å | |
| OAH | CAU | sing | 1.36Å | 1.37Å | |
| CAO | CAX | sing | 1.51Å | 1.42Å | |
| CAU | CAX | sing | 1.38Å | 1.40Å | Aromatic |
| CAU | CAS | doub | 1.40Å | 1.38Å | Aromatic |
| CAX | CBC | doub | 1.40Å | 1.42Å | Aromatic |
| OAF | CAS | sing | 1.36Å | 1.37Å | |
| CAS | CAL | sing | 1.38Å | 1.38Å | Aromatic |
| OAE | CAY | doub | 1.22Å | 1.23Å | |
| CBC | CAY | sing | 1.48Å | 1.41Å | |
| CBC | CBA | sing | 1.41Å | 1.40Å | Aromatic |
| CAY | CBB | sing | 1.47Å | 1.41Å | |
| CAL | CBA | doub | 1.39Å | 1.39Å | Aromatic |
| CBA | OAP | sing | 1.35Å | 1.37Å | |
| OAI | CAV | sing | 1.36Å | 1.37Å | |
| CBB | CAV | sing | 1.40Å | 1.41Å | Aromatic |
| CBB | CAZ | doub | 1.41Å | 1.39Å | Aromatic |
| CAV | CAW | doub | 1.38Å | 1.39Å | Aromatic |
| OAP | CAZ | sing | 1.35Å | 1.37Å | |
| CAZ | CAM | sing | 1.39Å | 1.40Å | Aromatic |
| CAW | CAN | sing | 1.51Å | 1.41Å | |
| CAW | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | CAJ | sing | 1.51Å | 1.56Å | |
| CAM | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAQ | doub | 1.31Å | 1.55Å | |
| CAT | OAG | sing | 1.36Å | 1.37Å | |
| CAQ | CAB | sing | 1.51Å | 1.54Å | |
| CAQ | CAA | sing | 1.51Å | 1.53Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAJ | H7 | sing | 1.08Å | 1.08Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| OAI | H10 | sing | 0.97Å | 0.95Å | |
| OAG | H11 | sing | 0.97Å | 0.95Å | |
| CAM | H12 | sing | 1.08Å | 1.08Å | |
| CAL | H13 | sing | 1.08Å | 1.08Å | |
| OAF | H14 | sing | 0.97Å | 0.95Å | |
| OAH | H15 | sing | 0.97Å | 0.95Å | |
| CAO | H16 | sing | 1.09Å | 1.10Å | |
| CAO | H17 | sing | 1.09Å | 1.10Å | |
| CAK | H18 | sing | 1.08Å | 1.08Å | |
| CAD | H21 | sing | 1.09Å | 1.10Å | |
| CAD | H22 | sing | 1.09Å | 1.10Å | |
| CAD | H23 | sing | 1.09Å | 1.10Å | |
| CAC | H24 | sing | 1.09Å | 1.10Å | |
| CAC | H25 | sing | 1.09Å | 1.10Å | |
| CAC | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAR | CAD | 120.4° | 120.0° |
| CAC | CAR | CAK | 123.1° | 120.0° |
| CAR | CAC | H24 | 109.5° | 109.5° |
| CAR | CAC | H25 | 109.5° | 109.5° |
| CAR | CAC | H26 | 109.5° | 109.5° |
| CAD | CAR | CAK | 116.2° | 120.0° |
| CAR | CAD | H21 | 109.5° | 109.5° |
| CAR | CAD | H22 | 109.4° | 109.4° |
| CAR | CAD | H23 | 109.5° | 109.5° |
| CAR | CAK | CAO | 120.5° | 120.0° |
| CAR | CAK | H18 | 119.7° | 119.9° |
| CAK | CAO | CAX | 113.7° | 109.5° |
| CAK | CAO | H16 | 108.4° | 109.5° |
| CAK | CAO | H17 | 108.4° | 109.5° |
| CAO | CAK | H18 | 119.8° | 120.1° |
| OAH | CAU | CAX | 119.8° | 120.0° |
| OAH | CAU | CAS | 116.5° | 120.0° |
| CAU | OAH | H15 | 109.5° | 114.0° |
| CAO | CAX | CAU | 117.5° | 120.2° |
| CAO | CAX | CBC | 125.0° | 120.2° |
| CAX | CAO | H16 | 108.4° | 109.5° |
| CAX | CAO | H17 | 108.4° | 109.5° |
| CAX | CAU | CAS | 123.7° | 120.0° |
| CAU | CAX | CBC | 117.4° | 119.5° |
| CAU | CAS | OAF | 116.1° | 119.7° |
| CAU | CAS | CAL | 119.3° | 120.6° |
| CAX | CBC | CAY | 123.9° | 120.9° |
| CAX | CBC | CBA | 117.8° | 120.7° |
| OAF | CAS | CAL | 124.6° | 119.7° |
| CAS | OAF | H14 | 109.5° | 114.0° |
| CAS | CAL | CBA | 118.3° | 120.2° |
| CAS | CAL | H13 | 120.8° | 119.9° |
| OAE | CAY | CBC | 120.5° | 122.1° |
| OAE | CAY | CBB | 118.4° | 122.0° |
| CAY | CBC | CBA | 118.3° | 118.4° |
| CBC | CAY | CBB | 120.6° | 115.9° |
| CBC | CBA | CAL | 123.5° | 119.0° |
| CBC | CBA | OAP | 119.1° | 121.0° |
| CAY | CBB | CAV | 122.9° | 121.0° |
| CAY | CBB | CAZ | 119.5° | 118.4° |
| CAL | CBA | OAP | 117.4° | 120.0° |
| CBA | CAL | H13 | 120.8° | 119.9° |
| CBA | OAP | CAZ | 123.5° | 121.9° |
| OAI | CAV | CBB | 119.8° | 120.3° |
| OAI | CAV | CAW | 117.3° | 120.2° |
| CAV | OAI | H10 | 109.5° | 114.0° |
| CAV | CBB | CAZ | 117.5° | 120.5° |
| CBB | CAV | CAW | 122.9° | 119.5° |
| CBB | CAZ | OAP | 118.9° | 121.1° |
| CBB | CAZ | CAM | 120.8° | 119.0° |
| CAV | CAW | CAN | 122.9° | 120.0° |
| CAV | CAW | CAT | 117.7° | 119.9° |
| OAP | CAZ | CAM | 120.3° | 119.9° |
| CAZ | CAM | CAT | 119.8° | 120.2° |
| CAZ | CAM | H12 | 120.1° | 119.9° |
| CAN | CAW | CAT | 119.3° | 120.0° |
| CAW | CAN | CAJ | 107.9° | 109.5° |
| CAW | CAN | H8 | 109.9° | 109.5° |
| CAW | CAN | H9 | 109.8° | 109.5° |
| CAW | CAT | CAM | 121.2° | 120.8° |
| CAW | CAT | OAG | 115.7° | 119.6° |
| CAN | CAJ | CAQ | 119.8° | 120.0° |
| CAN | CAJ | H7 | 120.1° | 120.0° |
| CAJ | CAN | H8 | 109.9° | 109.4° |
| CAJ | CAN | H9 | 109.8° | 109.5° |
| CAM | CAT | OAG | 123.1° | 119.7° |
| CAT | CAM | H12 | 120.1° | 119.8° |
| CAJ | CAQ | CAB | 120.7° | 120.0° |
| CAJ | CAQ | CAA | 120.4° | 120.0° |
| CAQ | CAJ | H7 | 120.1° | 120.0° |
| CAT | OAG | H11 | 109.5° | 114.0° |
| CAB | CAQ | CAA | 119.0° | 120.0° |
| CAQ | CAB | H4 | 109.5° | 109.5° |
| CAQ | CAB | H5 | 109.5° | 109.5° |
| CAQ | CAB | H6 | 109.5° | 109.5° |
| CAQ | CAA | H1 | 109.5° | 109.5° |
| CAQ | CAA | H2 | 109.5° | 109.4° |
| CAQ | CAA | H3 | 109.5° | 109.5° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.4° | 109.5° |
| H4 | CAB | H5 | 109.5° | 109.5° |
| H4 | CAB | H6 | 109.4° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.4° |
| H8 | CAN | H9 | 109.5° | 109.5° |
| H16 | CAO | H17 | 109.5° | 109.4° |
| H21 | CAD | H22 | 109.5° | 109.5° |
| H21 | CAD | H23 | 109.5° | 109.5° |
| H22 | CAD | H23 | 109.5° | 109.4° |
| H24 | CAC | H25 | 109.5° | 109.5° |
| H24 | CAC | H26 | 109.4° | 109.5° |
| H25 | CAC | H26 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAR | CAD | CAK | 173.0° | 179.9° |
| CAC | CAR | CAK | CAO | 17.6° | 174.1° |
| CAC | CAR | CAK | H18 | 162.4° | 6.0° |
| CAC | CAR | CAD | H21 | 180.0° | 95.3° |
| CAC | CAR | CAD | H22 | 60.0° | 24.7° |
| CAC | CAR | CAD | H23 | 60.0° | 144.6° |
| CAR | CAC | H24 | H25 | 120.0° | 120.1° |
| CAR | CAC | H24 | H26 | 120.0° | 120.0° |
| CAR | CAC | H25 | H26 | 120.0° | 120.0° |
| CAD | CAR | CAK | CAO | 169.5° | 5.9° |
| CAD | CAR | CAK | H18 | 10.5° | 174.1° |
| CAR | CAD | H21 | H22 | 120.0° | 120.0° |
| CAR | CAD | H21 | H23 | 120.0° | 120.0° |
| CAR | CAD | H22 | H23 | 120.0° | 120.0° |
| CAD | CAR | CAC | H24 | 180.0° | 90.1° |
| CAD | CAR | CAC | H25 | 60.0° | 30.0° |
| CAD | CAR | CAC | H26 | 60.0° | 150.0° |
| CAR | CAK | CAO | H18 | 180.0° | 180.0° |
| CAR | CAK | CAO | CAX | 111.9° | 125.5° |
| CAR | CAK | CAO | H16 | 127.5° | 5.5° |
| CAR | CAK | CAO | H17 | 8.7° | 114.4° |
| CAK | CAR | CAD | H21 | 7.0° | 84.6° |
| CAK | CAR | CAD | H22 | 126.9° | 155.4° |
| CAK | CAR | CAD | H23 | 113.1° | 35.4° |
| CAK | CAR | CAC | H24 | 7.5° | 90.0° |
| CAK | CAR | CAC | H25 | 112.6° | 149.9° |
| CAK | CAR | CAC | H26 | 127.5° | 30.0° |
| CAK | CAO | CAX | H16 | 120.6° | 120.0° |
| CAK | CAO | CAX | H17 | 120.6° | 120.0° |
| CAK | CAO | CAX | CAU | 105.7° | 96.7° |
| CAK | CAO | CAX | CBC | 77.2° | 82.8° |
| CAK | CAO | H16 | H17 | 118.1° | 120.0° |
| OAH | CAU | CAX | CAO | 2.7° | 0.5° |
| OAH | CAU | CAX | CAS | 179.2° | 179.5° |
| OAH | CAU | CAX | CBC | 180.0° | 179.9° |
| OAH | CAU | CAS | OAF | 1.1° | 0.0° |
| OAH | CAU | CAS | CAL | 179.9° | 179.9° |
| CAO | CAX | CAU | CBC | 177.3° | 179.5° |
| CAO | CAX | CAU | CAS | 178.1° | 180.0° |
| CAO | CAX | CBC | CAY | 2.5° | 0.7° |
| CAO | CAX | CBC | CBA | 177.1° | 179.7° |
| CAX | CAO | H16 | H17 | 118.1° | 120.0° |
| CAX | CAO | CAK | H18 | 68.1° | 54.4° |
| CAX | CAU | CAS | OAF | 179.7° | 179.6° |
| CAX | CAU | CAS | CAL | 0.8° | 0.4° |
| CAU | CAX | CBC | CAY | 179.6° | 179.8° |
| CAU | CAX | CBC | CBA | 0.0° | 0.2° |
| CAX | CAU | OAH | H15 | 180.0° | 90.0° |
| CAU | CAX | CAO | H16 | 133.7° | 23.3° |
| CAU | CAX | CAO | H17 | 14.9° | 143.3° |
| CAS | CAU | CAX | CBC | 0.7° | 0.6° |
| CAU | CAS | OAF | CAL | 178.8° | 180.0° |
| CAU | CAS | CAL | CBA | 0.2° | 0.1° |
| CAU | CAS | CAL | H13 | 179.8° | 180.0° |
| CAU | CAS | OAF | H14 | 180.0° | 90.0° |
| CAS | CAU | OAH | H15 | 0.7° | 90.4° |
| CAX | CBC | CAY | OAE | 10.5° | 12.9° |
| CAX | CBC | CAY | CBA | 179.7° | 179.6° |
| CAX | CBC | CAY | CBB | 177.7° | 167.1° |
| CAX | CBC | CBA | CAL | 0.6° | 0.2° |
| CAX | CBC | CBA | OAP | 178.5° | 179.0° |
| CBC | CAX | CAO | H16 | 43.4° | 157.3° |
| CBC | CAX | CAO | H17 | 162.2° | 37.3° |
| OAF | CAS | CAL | CBA | 178.9° | 180.0° |
| OAF | CAS | CAL | H13 | 1.0° | 0.1° |
| CAS | CAL | CBA | CBC | 0.5° | 0.4° |
| CAS | CAL | CBA | H13 | 180.0° | 179.9° |
| CAS | CAL | CBA | OAP | 178.5° | 178.9° |
| CAL | CAS | OAF | H14 | 1.2° | 90.0° |
| OAE | CAY | CBC | CBB | 171.7° | 180.0° |
| OAE | CAY | CBC | CBA | 169.8° | 167.4° |
| OAE | CAY | CBB | CAV | 10.1° | 13.0° |
| OAE | CAY | CBB | CAZ | 168.3° | 167.4° |
| CAY | CBC | CBA | CAL | 179.7° | 179.4° |
| CAY | CBC | CBA | OAP | 1.8° | 1.3° |
| CBC | CAY | CBB | CAV | 177.9° | 167.0° |
| CBC | CAY | CBB | CAZ | 3.6° | 12.6° |
| CBA | CBC | CAY | CBB | 1.9° | 12.6° |
| CBC | CBA | CAL | OAP | 178.0° | 179.3° |
| CBC | CBA | OAP | CAZ | 4.1° | 16.5° |
| CBC | CBA | CAL | H13 | 179.5° | 179.7° |
| CAY | CBB | CAV | OAI | 0.3° | 1.1° |
| CAY | CBB | CAV | CAZ | 178.5° | 179.6° |
| CAY | CBB | CAV | CAW | 179.1° | 178.9° |
| CAY | CBB | CAZ | OAP | 1.4° | 1.3° |
| CAY | CBB | CAZ | CAM | 179.3° | 179.1° |
| CAL | CBA | OAP | CAZ | 177.8° | 164.2° |
| CBA | OAP | CAZ | CBB | 2.4° | 16.5° |
| CBA | OAP | CAZ | CAM | 176.8° | 163.9° |
| OAP | CBA | CAL | H13 | 1.5° | 1.0° |
| OAI | CAV | CBB | CAW | 179.3° | 180.0° |
| OAI | CAV | CBB | CAZ | 178.8° | 179.3° |
| OAI | CAV | CAW | CAN | 2.0° | 0.2° |
| OAI | CAV | CAW | CAT | 179.2° | 179.5° |
| CAV | CBB | CAZ | OAP | 180.0° | 179.1° |
| CAV | CBB | CAZ | CAM | 0.7° | 0.5° |
| CBB | CAV | CAW | CAN | 178.7° | 179.8° |
| CBB | CAV | CAW | CAT | 0.2° | 0.5° |
| CBB | CAV | OAI | H10 | 4.6° | 89.9° |
| CAZ | CBB | CAV | CAW | 0.6° | 0.7° |
| CBB | CAZ | OAP | CAM | 179.3° | 179.6° |
| CBB | CAZ | CAM | CAT | 0.6° | 0.1° |
| CBB | CAZ | CAM | H12 | 179.4° | 179.9° |
| CAV | CAW | CAN | CAT | 178.8° | 179.7° |
| CAV | CAW | CAN | CAJ | 94.8° | 89.7° |
| CAV | CAW | CAT | CAM | 0.0° | 0.1° |
| CAV | CAW | CAT | OAG | 179.9° | 179.9° |
| CAV | CAW | CAN | H8 | 145.4° | 150.3° |
| CAV | CAW | CAN | H9 | 24.9° | 30.3° |
| CAW | CAV | OAI | H10 | 174.8° | 90.1° |
| OAP | CAZ | CAM | CAT | 179.8° | 179.5° |
| OAP | CAZ | CAM | H12 | 0.2° | 0.4° |
| CAZ | CAM | CAT | CAW | 0.2° | 0.1° |
| CAZ | CAM | CAT | H12 | 180.0° | 180.0° |
| CAZ | CAM | CAT | OAG | 179.7° | 179.9° |
| CAW | CAN | CAJ | H8 | 119.8° | 120.0° |
| CAW | CAN | CAJ | H9 | 119.7° | 120.1° |
| CAN | CAW | CAT | CAM | 178.9° | 179.8° |
| CAW | CAN | CAJ | CAQ | 148.5° | 125.0° |
| CAN | CAW | CAT | OAG | 1.2° | 0.2° |
| CAW | CAN | CAJ | H7 | 31.6° | 55.0° |
| CAW | CAN | H8 | H9 | 120.7° | 120.1° |
| CAT | CAW | CAN | CAJ | 84.0° | 90.0° |
| CAW | CAT | CAM | OAG | 179.9° | 180.0° |
| CAT | CAW | CAN | H8 | 35.7° | 30.0° |
| CAT | CAW | CAN | H9 | 156.2° | 150.0° |
| CAW | CAT | OAG | H11 | 180.0° | 90.0° |
| CAW | CAT | CAM | H12 | 179.9° | 179.9° |
| CAN | CAJ | CAQ | H7 | 180.0° | 179.9° |
| CAN | CAJ | CAQ | CAB | 170.3° | 180.0° |
| CAN | CAJ | CAQ | CAA | 8.0° | 0.1° |
| CAJ | CAN | H8 | H9 | 120.7° | 119.9° |
| CAM | CAT | OAG | H11 | 0.1° | 90.0° |
| CAJ | CAQ | CAB | CAA | 178.3° | 179.9° |
| CAJ | CAQ | CAA | H1 | 180.0° | 180.0° |
| CAJ | CAQ | CAA | H2 | 60.0° | 60.1° |
| CAJ | CAQ | CAA | H3 | 60.0° | 59.9° |
| CAJ | CAQ | CAB | H4 | 180.0° | 90.0° |
| CAJ | CAQ | CAB | H5 | 60.0° | 30.1° |
| CAJ | CAQ | CAB | H6 | 60.0° | 150.0° |
| CAQ | CAJ | CAN | H8 | 28.7° | 115.0° |
| CAQ | CAJ | CAN | H9 | 91.8° | 4.9° |
| OAG | CAT | CAM | H12 | 0.3° | 0.2° |
| CAB | CAQ | CAA | H1 | 1.7° | 0.1° |
| CAB | CAQ | CAA | H2 | 121.7° | 120.1° |
| CAB | CAQ | CAA | H3 | 118.3° | 119.9° |
| CAQ | CAB | H4 | H5 | 120.0° | 120.0° |
| CAQ | CAB | H4 | H6 | 120.0° | 120.0° |
| CAQ | CAB | H5 | H6 | 120.0° | 120.0° |
| CAB | CAQ | CAJ | H7 | 9.7° | 0.1° |
| CAQ | CAA | H1 | H2 | 120.0° | 119.9° |
| CAQ | CAA | H1 | H3 | 120.0° | 120.1° |
| CAQ | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAQ | CAB | H4 | 1.7° | 89.9° |
| CAA | CAQ | CAB | H5 | 118.3° | 150.0° |
| CAA | CAQ | CAB | H6 | 121.7° | 30.1° |
| CAA | CAQ | CAJ | H7 | 172.0° | 180.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAB | H5 | H6 | 120.0° | 120.0° |
| H7 | CAJ | CAN | H8 | 151.3° | 65.0° |
| H7 | CAJ | CAN | H9 | 88.2° | 175.0° |
| H16 | CAO | CAK | H18 | 52.6° | 174.4° |
| H17 | CAO | CAK | H18 | 171.3° | 65.6° |
| H21 | CAD | H22 | H23 | 120.0° | 120.0° |
| H24 | CAC | H25 | H26 | 119.9° | 120.0° |
