1DK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAZ | sing | 1.51Å | 1.50Å | |
| CAI | CAJ | doub | 1.34Å | 1.41Å | Aromatic |
| CAI | CAK | sing | 1.37Å | 1.43Å | Aromatic |
| CAA | CAY | sing | 1.51Å | 1.49Å | |
| CAJ | SAS | sing | 1.71Å | 1.69Å | Aromatic |
| CAZ | CAY | doub | 1.38Å | 1.38Å | Aromatic |
| CAZ | CAQ | sing | 1.38Å | 1.38Å | Aromatic |
| CAK | CBC | doub | 1.37Å | 1.41Å | Aromatic |
| CAY | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| SAS | CBC | sing | 1.76Å | 1.68Å | Aromatic |
| CBC | CAU | sing | 1.47Å | 1.48Å | |
| CAQ | CBE | doub | 1.38Å | 1.39Å | Aromatic |
| CAP | CBA | doub | 1.38Å | 1.40Å | Aromatic |
| CAU | OAE | doub | 1.22Å | 1.22Å | |
| CAU | CAX | sing | 1.47Å | 1.48Å | |
| CBE | CBA | sing | 1.38Å | 1.39Å | Aromatic |
| CBE | CBF | sing | 1.51Å | 1.49Å | |
| CBA | CAC | sing | 1.51Å | 1.49Å | |
| CAX | CBF | sing | 1.51Å | 1.39Å | |
| CAX | CAW | doub | 1.35Å | 1.39Å | |
| CBF | NBG | sing | 1.47Å | 1.34Å | |
| CAO | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CBD | sing | 1.39Å | 1.39Å | Aromatic |
| CAW | OAG | sing | 1.35Å | 1.38Å | |
| CAW | CAV | sing | 1.48Å | 1.39Å | |
| NBG | CBD | sing | 1.40Å | 1.43Å | |
| NBG | CAV | sing | 1.35Å | 1.34Å | |
| CAM | CBB | sing | 1.38Å | 1.40Å | Aromatic |
| CBD | CAN | doub | 1.39Å | 1.39Å | Aromatic |
| CAV | OAF | doub | 1.21Å | 1.38Å | |
| CBB | CAL | doub | 1.38Å | 1.38Å | Aromatic |
| CBB | CAR | sing | 1.51Å | 1.49Å | |
| CAN | CAL | sing | 1.38Å | 1.38Å | Aromatic |
| CAR | CAT | sing | 1.51Å | 1.49Å | |
| CAT | OAH | doub | 1.21Å | 1.25Å | |
| CAT | OAD | sing | 1.34Å | 1.26Å | |
| CAC | H1 | sing | 1.09Å | 1.10Å | |
| CAC | H2 | sing | 1.09Å | 1.10Å | |
| CAC | H3 | sing | 1.09Å | 1.10Å | |
| CAP | H4 | sing | 1.08Å | 1.08Å | |
| CAA | H5 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAB | H8 | sing | 1.09Å | 1.10Å | |
| CAB | H9 | sing | 1.09Å | 1.10Å | |
| CAB | H10 | sing | 1.09Å | 1.10Å | |
| CAQ | H11 | sing | 1.08Å | 1.08Å | |
| CAK | H12 | sing | 1.08Å | 1.08Å | |
| CAI | H13 | sing | 1.08Å | 1.08Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| OAG | H16 | sing | 0.97Å | 0.95Å | |
| CAO | H17 | sing | 1.08Å | 1.08Å | |
| CAM | H18 | sing | 1.08Å | 1.08Å | |
| CAN | H19 | sing | 1.08Å | 1.08Å | |
| CAL | H20 | sing | 1.08Å | 1.08Å | |
| CAR | H21 | sing | 1.09Å | 1.10Å | |
| CAR | H22 | sing | 1.09Å | 1.10Å | |
| OAD | H23 | sing | 0.97Å | 0.95Å | |
| CBF | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAZ | CAY | 120.6° | 120.0° |
| CAB | CAZ | CAQ | 120.2° | 120.0° |
| CAZ | CAB | H8 | 109.5° | 109.5° |
| CAZ | CAB | H9 | 109.5° | 109.5° |
| CAZ | CAB | H10 | 109.5° | 109.4° |
| CAJ | CAI | CAK | 113.6° | 115.1° |
| CAI | CAJ | SAS | 106.8° | 111.0° |
| CAJ | CAI | H13 | 123.2° | 122.5° |
| CAI | CAJ | H14 | 126.6° | 124.5° |
| CAI | CAK | CBC | 113.7° | 113.3° |
| CAI | CAK | H12 | 123.1° | 123.4° |
| CAK | CAI | H13 | 123.2° | 122.4° |
| CAA | CAY | CAZ | 118.4° | 120.0° |
| CAA | CAY | CAP | 121.9° | 120.0° |
| CAY | CAA | H5 | 109.5° | 109.5° |
| CAY | CAA | H6 | 109.5° | 109.4° |
| CAY | CAA | H7 | 109.5° | 109.5° |
| CAJ | SAS | CBC | 98.9° | 91.6° |
| SAS | CAJ | H14 | 126.6° | 124.5° |
| CAY | CAZ | CAQ | 119.2° | 120.0° |
| CAZ | CAY | CAP | 119.7° | 120.0° |
| CAZ | CAQ | CBE | 121.8° | 120.0° |
| CAZ | CAQ | H11 | 119.1° | 120.0° |
| CAK | CBC | SAS | 107.0° | 109.1° |
| CAK | CBC | CAU | 129.8° | 125.5° |
| CBC | CAK | H12 | 123.1° | 123.3° |
| CAY | CAP | CBA | 121.2° | 120.0° |
| CAY | CAP | H4 | 119.4° | 120.0° |
| SAS | CBC | CAU | 123.1° | 125.5° |
| CBC | CAU | OAE | 117.0° | 120.0° |
| CBC | CAU | CAX | 126.9° | 120.0° |
| CAQ | CBE | CBA | 119.4° | 120.0° |
| CAQ | CBE | CBF | 111.8° | 120.0° |
| CBE | CAQ | H11 | 119.1° | 120.0° |
| CAP | CBA | CBE | 118.7° | 120.0° |
| CAP | CBA | CAC | 119.1° | 120.0° |
| CBA | CAP | H4 | 119.4° | 120.0° |
| OAE | CAU | CAX | 116.1° | 120.0° |
| CAU | CAX | CBF | 123.7° | 126.6° |
| CAU | CAX | CAW | 128.8° | 126.6° |
| CBA | CBE | CBF | 128.7° | 120.0° |
| CBE | CBA | CAC | 122.2° | 120.0° |
| CBE | CBF | CAX | 125.4° | 110.1° |
| CBE | CBF | NBG | 126.0° | 110.1° |
| CBE | CBF | H24 | 92.1° | 110.1° |
| CBA | CAC | H1 | 109.5° | 109.4° |
| CBA | CAC | H2 | 109.5° | 109.5° |
| CBA | CAC | H3 | 109.5° | 109.5° |
| CBF | CAX | CAW | 107.2° | 106.8° |
| CAX | CBF | NBG | 108.1° | 106.1° |
| CAX | CBF | H24 | 92.3° | 110.1° |
| CAX | CAW | OAG | 127.1° | 125.4° |
| CAX | CAW | CAV | 106.1° | 109.2° |
| CBF | NBG | CBD | 125.3° | 126.0° |
| CBF | NBG | CAV | 110.0° | 107.9° |
| NBG | CBF | H24 | 92.4° | 110.1° |
| CAM | CAO | CBD | 118.4° | 119.9° |
| CAO | CAM | CBB | 120.9° | 120.1° |
| CAM | CAO | H17 | 120.8° | 120.0° |
| CAO | CAM | H18 | 119.5° | 120.0° |
| CAO | CBD | NBG | 125.9° | 120.1° |
| CAO | CBD | CAN | 120.2° | 119.9° |
| CBD | CAO | H17 | 120.8° | 120.1° |
| OAG | CAW | CAV | 126.8° | 125.4° |
| CAW | OAG | H16 | 109.5° | 114.0° |
| CAW | CAV | NBG | 108.4° | 110.0° |
| CAW | CAV | OAF | 126.0° | 125.0° |
| CBD | NBG | CAV | 124.4° | 126.0° |
| NBG | CBD | CAN | 113.9° | 120.0° |
| NBG | CAV | OAF | 125.6° | 125.0° |
| CAM | CBB | CAL | 120.2° | 120.1° |
| CAM | CBB | CAR | 121.6° | 119.9° |
| CBB | CAM | H18 | 119.6° | 120.0° |
| CBD | CAN | CAL | 121.4° | 119.9° |
| CBD | CAN | H19 | 119.3° | 120.1° |
| CAL | CBB | CAR | 118.3° | 119.9° |
| CBB | CAL | CAN | 118.9° | 120.1° |
| CBB | CAL | H20 | 120.5° | 119.9° |
| CBB | CAR | CAT | 117.1° | 109.5° |
| CBB | CAR | H21 | 107.5° | 109.5° |
| CBB | CAR | H22 | 107.5° | 109.5° |
| CAL | CAN | H19 | 119.3° | 120.0° |
| CAN | CAL | H20 | 120.5° | 120.0° |
| CAR | CAT | OAH | 119.9° | 120.0° |
| CAR | CAT | OAD | 120.5° | 120.0° |
| CAT | CAR | H21 | 107.5° | 109.5° |
| CAT | CAR | H22 | 107.5° | 109.5° |
| OAH | CAT | OAD | 119.6° | 120.0° |
| CAT | OAD | H23 | 109.5° | 117.0° |
| H1 | CAC | H2 | 109.4° | 109.5° |
| H1 | CAC | H3 | 109.5° | 109.4° |
| H2 | CAC | H3 | 109.5° | 109.5° |
| H5 | CAA | H6 | 109.5° | 109.5° |
| H5 | CAA | H7 | 109.5° | 109.5° |
| H6 | CAA | H7 | 109.4° | 109.5° |
| H8 | CAB | H9 | 109.5° | 109.5° |
| H8 | CAB | H10 | 109.4° | 109.4° |
| H9 | CAB | H10 | 109.5° | 109.4° |
| H21 | CAR | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAZ | CAY | CAA | 0.3° | 0.0° |
| CAB | CAZ | CAY | CAQ | 179.9° | 180.0° |
| CAB | CAZ | CAY | CAP | 179.9° | 180.0° |
| CAB | CAZ | CAQ | CBE | 179.9° | 179.7° |
| CAZ | CAB | H8 | H9 | 120.0° | 120.1° |
| CAZ | CAB | H8 | H10 | 120.0° | 119.9° |
| CAZ | CAB | H9 | H10 | 120.0° | 120.0° |
| CAB | CAZ | CAQ | H11 | 0.1° | 0.1° |
| CAJ | CAI | CAK | H13 | 180.0° | 179.8° |
| CAI | CAJ | SAS | H14 | 180.0° | 179.7° |
| CAJ | CAI | CAK | CBC | 0.5° | 0.0° |
| CAI | CAJ | SAS | CBC | 0.8° | 0.3° |
| CAJ | CAI | CAK | H12 | 179.5° | 179.9° |
| CAK | CAI | CAJ | SAS | 0.3° | 0.2° |
| CAI | CAK | CBC | H12 | 180.0° | 179.9° |
| CAI | CAK | CBC | SAS | 1.0° | 0.2° |
| CAI | CAK | CBC | CAU | 178.9° | 180.0° |
| CAK | CAI | CAJ | H14 | 179.7° | 180.0° |
| CAA | CAY | CAZ | CAP | 179.8° | 180.0° |
| CAA | CAY | CAZ | CAQ | 179.8° | 180.0° |
| CAA | CAY | CAP | CBA | 179.8° | 180.0° |
| CAA | CAY | CAP | H4 | 0.2° | 0.0° |
| CAY | CAA | H5 | H6 | 120.0° | 120.0° |
| CAY | CAA | H5 | H7 | 120.0° | 120.0° |
| CAY | CAA | H6 | H7 | 120.0° | 119.9° |
| CAJ | SAS | CBC | CAK | 1.1° | 0.3° |
| CAJ | SAS | CBC | CAU | 179.1° | 179.9° |
| SAS | CAJ | CAI | H13 | 179.8° | 180.0° |
| CAY | CAZ | CAQ | CBE | 0.2° | 0.2° |
| CAZ | CAY | CAP | CBA | 0.0° | 0.0° |
| CAZ | CAY | CAP | H4 | 180.0° | 180.0° |
| CAZ | CAY | CAA | H5 | 90.1° | 90.0° |
| CAZ | CAY | CAA | H6 | 149.9° | 30.0° |
| CAZ | CAY | CAA | H7 | 29.9° | 150.0° |
| CAY | CAZ | CAB | H8 | 90.1° | 89.9° |
| CAY | CAZ | CAB | H9 | 149.9° | 149.9° |
| CAY | CAZ | CAB | H10 | 29.9° | 30.0° |
| CAY | CAZ | CAQ | H11 | 179.8° | 180.0° |
| CAQ | CAZ | CAY | CAP | 0.0° | 0.0° |
| CAZ | CAQ | CBE | H11 | 180.0° | 179.8° |
| CAZ | CAQ | CBE | CBA | 0.4° | 0.5° |
| CAZ | CAQ | CBE | CBF | 179.8° | 180.0° |
| CAQ | CAZ | CAB | H8 | 90.0° | 90.0° |
| CAQ | CAZ | CAB | H9 | 30.0° | 30.1° |
| CAQ | CAZ | CAB | H10 | 150.0° | 150.0° |
| CAK | CBC | SAS | CAU | 178.1° | 179.8° |
| CAK | CBC | CAU | OAE | 146.6° | 7.7° |
| CAK | CBC | CAU | CAX | 36.1° | 172.3° |
| CBC | CAK | CAI | H13 | 179.5° | 179.8° |
| CAY | CAP | CBA | H4 | 180.0° | 180.0° |
| CAY | CAP | CBA | CBE | 0.2° | 0.3° |
| CAY | CAP | CBA | CAC | 179.9° | 180.0° |
| CAP | CAY | CAA | H5 | 90.1° | 90.0° |
| CAP | CAY | CAA | H6 | 29.9° | 150.0° |
| CAP | CAY | CAA | H7 | 149.9° | 30.0° |
| SAS | CBC | CAU | OAE | 31.0° | 172.0° |
| SAS | CBC | CAU | CAX | 146.3° | 8.0° |
| SAS | CBC | CAK | H12 | 179.0° | 179.8° |
| CBC | SAS | CAJ | H14 | 179.2° | 180.0° |
| CBC | CAU | OAE | CAX | 177.6° | 180.0° |
| CBC | CAU | CAX | CBF | 134.1° | 27.8° |
| CBC | CAU | CAX | CAW | 51.4° | 152.2° |
| CAU | CBC | CAK | H12 | 1.1° | 0.1° |
| CAQ | CBE | CBA | CAP | 0.4° | 0.5° |
| CAQ | CBE | CBA | CBF | 179.7° | 179.5° |
| CAQ | CBE | CBA | CAC | 179.9° | 179.8° |
| CAQ | CBE | CBF | CAX | 90.0° | 116.6° |
| CAQ | CBE | CBF | NBG | 81.0° | 126.7° |
| CAQ | CBE | CBF | H24 | 175.6° | 5.1° |
| CAP | CBA | CBE | CAC | 179.7° | 179.7° |
| CAP | CBA | CBE | CBF | 179.8° | 180.0° |
| CAP | CBA | CAC | H1 | 90.2° | 99.0° |
| CAP | CBA | CAC | H2 | 149.9° | 141.0° |
| CAP | CBA | CAC | H3 | 29.9° | 20.9° |
| OAE | CAU | CAX | CBF | 48.6° | 152.2° |
| OAE | CAU | CAX | CAW | 125.8° | 27.8° |
| CAU | CAX | CBF | CBE | 7.9° | 60.8° |
| CAU | CAX | CBF | CAW | 175.5° | 180.0° |
| CAU | CAX | CBF | NBG | 179.7° | 180.0° |
| CAU | CAX | CAW | OAG | 2.8° | 0.0° |
| CAU | CAX | CAW | CAV | 177.4° | 180.0° |
| CAU | CAX | CBF | H24 | 86.4° | 60.8° |
| CBA | CBE | CBF | CAX | 89.7° | 63.9° |
| CBA | CBE | CBF | NBG | 99.2° | 52.8° |
| CBE | CBA | CAC | H1 | 90.2° | 81.3° |
| CBE | CBA | CAC | H2 | 29.8° | 38.7° |
| CBE | CBA | CAC | H3 | 149.8° | 158.8° |
| CBE | CBA | CAP | H4 | 179.8° | 179.7° |
| CBA | CBE | CAQ | H11 | 179.6° | 179.7° |
| CBA | CBE | CBF | H24 | 4.7° | 174.4° |
| CBF | CBE | CBA | CAC | 0.2° | 0.3° |
| CBE | CBF | CAX | NBG | 172.4° | 119.2° |
| CBE | CBF | CAX | H24 | 94.3° | 121.6° |
| CBE | CBF | CAX | CAW | 176.6° | 119.2° |
| CBE | CBF | NBG | H24 | 94.4° | 121.6° |
| CBE | CBF | NBG | CBD | 9.2° | 60.8° |
| CBE | CBF | NBG | CAV | 176.9° | 119.2° |
| CBF | CBE | CAQ | H11 | 0.2° | 0.2° |
| CBA | CAC | H1 | H2 | 120.0° | 120.0° |
| CBA | CAC | H1 | H3 | 120.0° | 120.0° |
| CBA | CAC | H2 | H3 | 120.0° | 120.0° |
| CAC | CBA | CAP | H4 | 0.1° | 0.0° |
| CAX | CBF | NBG | H24 | 93.3° | 119.2° |
| CBF | CAX | CAW | OAG | 178.0° | 180.0° |
| CBF | CAX | CAW | CAV | 2.3° | 0.0° |
| CAX | CBF | NBG | CBD | 178.5° | 180.0° |
| CAX | CBF | NBG | CAV | 4.6° | 0.0° |
| CAW | CAX | CBF | NBG | 4.2° | 0.0° |
| CAX | CAW | OAG | CAV | 179.7° | 180.0° |
| CAX | CAW | CAV | NBG | 0.5° | 0.1° |
| CAX | CAW | CAV | OAF | 179.6° | 180.0° |
| CAX | CAW | OAG | H16 | 180.0° | 180.0° |
| CAW | CAX | CBF | H24 | 89.1° | 119.2° |
| CBF | NBG | CBD | CAO | 84.3° | 0.2° |
| CBF | NBG | CAV | CAW | 3.2° | 0.1° |
| CBF | NBG | CBD | CAV | 173.0° | 179.9° |
| CBF | NBG | CBD | CAN | 95.1° | 180.0° |
| CBF | NBG | CAV | OAF | 177.7° | 180.0° |
| CAM | CAO | CBD | H17 | 180.0° | 179.9° |
| CAM | CAO | CBD | NBG | 179.6° | 180.0° |
| CAO | CAM | CBB | H18 | 180.0° | 179.9° |
| CAM | CAO | CBD | CAN | 0.2° | 0.2° |
| CAO | CAM | CBB | CAL | 0.1° | 0.3° |
| CAO | CAM | CBB | CAR | 179.8° | 179.9° |
| CAO | CBD | NBG | CAN | 179.4° | 179.8° |
| CAO | CBD | NBG | CAV | 102.7° | 179.7° |
| CBD | CAO | CAM | CBB | 0.1° | 0.1° |
| CAO | CBD | CAN | CAL | 0.3° | 0.2° |
| CBD | CAO | CAM | H18 | 179.9° | 180.0° |
| CAO | CBD | CAN | H19 | 179.7° | 179.7° |
| OAG | CAW | CAV | NBG | 179.3° | 180.0° |
| OAG | CAW | CAV | OAF | 0.1° | 0.1° |
| CAW | CAV | NBG | CBD | 177.1° | 180.0° |
| CAW | CAV | NBG | OAF | 179.1° | 179.9° |
| CAV | CAW | OAG | H16 | 0.3° | 0.1° |
| CBD | NBG | CAV | OAF | 3.8° | 0.1° |
| NBG | CBD | CAN | CAL | 179.7° | 180.0° |
| NBG | CBD | CAO | H17 | 0.4° | 0.1° |
| NBG | CBD | CAN | H19 | 0.2° | 0.1° |
| CBD | NBG | CBF | H24 | 85.2° | 60.8° |
| CAV | NBG | CBD | CAN | 77.9° | 0.1° |
| CAV | NBG | CBF | H24 | 88.7° | 119.1° |
| CAM | CBB | CAL | CAR | 179.9° | 179.8° |
| CAM | CBB | CAL | CAN | 0.1° | 0.3° |
| CAM | CBB | CAR | CAT | 109.6° | 90.0° |
| CBB | CAM | CAO | H17 | 179.9° | 180.0° |
| CAM | CBB | CAL | H20 | 179.9° | 179.6° |
| CAM | CBB | CAR | H21 | 11.5° | 150.0° |
| CAM | CBB | CAR | H22 | 129.3° | 30.0° |
| CBD | CAN | CAL | CBB | 0.1° | 0.0° |
| CBD | CAN | CAL | H19 | 180.0° | 179.9° |
| CAN | CBD | CAO | H17 | 179.8° | 179.7° |
| CBD | CAN | CAL | H20 | 179.9° | 179.9° |
| CBB | CAL | CAN | H20 | 180.0° | 179.9° |
| CAL | CBB | CAR | CAT | 70.3° | 89.8° |
| CAL | CBB | CAM | H18 | 179.9° | 179.8° |
| CBB | CAL | CAN | H19 | 179.9° | 180.0° |
| CAL | CBB | CAR | H21 | 168.6° | 30.2° |
| CAL | CBB | CAR | H22 | 50.8° | 150.2° |
| CAR | CBB | CAL | CAN | 179.9° | 179.9° |
| CBB | CAR | CAT | H21 | 121.1° | 120.0° |
| CBB | CAR | CAT | H22 | 121.1° | 120.0° |
| CBB | CAR | CAT | OAH | 132.5° | 0.0° |
| CBB | CAR | CAT | OAD | 47.2° | 180.0° |
| CAR | CBB | CAM | H18 | 0.1° | 0.0° |
| CAR | CBB | CAL | H20 | 0.1° | 0.1° |
| CBB | CAR | H21 | H22 | 116.5° | 120.0° |
| CAR | CAT | OAH | OAD | 179.7° | 180.0° |
| CAT | CAR | H21 | H22 | 116.5° | 120.0° |
| CAR | CAT | OAD | H23 | 179.6° | 180.0° |
| OAH | CAT | CAR | H21 | 11.4° | 120.0° |
| OAH | CAT | CAR | H22 | 106.4° | 120.0° |
| OAH | CAT | OAD | H23 | 0.0° | 0.0° |
| OAD | CAT | CAR | H21 | 168.3° | 60.0° |
| OAD | CAT | CAR | H22 | 73.9° | 60.0° |
| H1 | CAC | H2 | H3 | 120.0° | 120.0° |
| H5 | CAA | H6 | H7 | 120.0° | 120.1° |
| H8 | CAB | H9 | H10 | 120.0° | 119.9° |
| H12 | CAK | CAI | H13 | 0.5° | 0.1° |
| H13 | CAI | CAJ | H14 | 0.3° | 0.3° |
| H17 | CAO | CAM | H18 | 0.1° | 0.1° |
| H19 | CAN | CAL | H20 | 0.1° | 0.0° |
