1DE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAP | OAQ | sing | 1.44Å | 1.49Å | |
| CAP | OAR | sing | 1.44Å | 1.46Å | |
| CL1 | CAY | sing | 1.74Å | 1.72Å | |
| OAQ | CBD | sing | 1.36Å | 1.36Å | |
| CAK | CAY | doub | 1.34Å | 1.35Å | Aromatic |
| CAK | CAL | sing | 1.37Å | 1.36Å | Aromatic |
| OAR | CBF | sing | 1.37Å | 1.37Å | |
| CAY | SAS | sing | 1.71Å | 1.65Å | Aromatic |
| CAL | CBE | doub | 1.37Å | 1.35Å | Aromatic |
| CBD | CBF | doub | 1.39Å | 1.40Å | Aromatic |
| CBD | CAO | sing | 1.39Å | 1.41Å | Aromatic |
| CBF | CAZ | sing | 1.39Å | 1.38Å | Aromatic |
| SAS | CBE | sing | 1.76Å | 1.62Å | Aromatic |
| CBE | CAU | sing | 1.46Å | 1.50Å | |
| CAO | CBB | doub | 1.38Å | 1.40Å | Aromatic |
| CAZ | CL2 | sing | 1.74Å | 1.74Å | |
| CAZ | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAU | OAB | doub | 1.22Å | 1.23Å | |
| CAU | CAX | sing | 1.47Å | 1.51Å | |
| OAE | CAV | sing | 1.35Å | 1.37Å | |
| CBB | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CBB | CBG | sing | 1.51Å | 1.53Å | |
| CAX | CAV | doub | 1.35Å | 1.38Å | |
| CAX | CBG | sing | 1.51Å | 1.51Å | |
| CAV | CAW | sing | 1.48Å | 1.41Å | |
| CBG | NBH | sing | 1.47Å | 1.45Å | |
| CAW | OAC | doub | 1.22Å | 1.23Å | |
| CAW | NBH | sing | 1.35Å | 1.35Å | |
| OAD | CAT | doub | 1.21Å | 1.25Å | |
| NBH | CBC | sing | 1.40Å | 1.33Å | |
| CAN | CBC | doub | 1.39Å | 1.40Å | Aromatic |
| CAN | CBA | sing | 1.40Å | 1.38Å | Aromatic |
| CBC | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAT | CBA | sing | 1.48Å | 1.54Å | |
| CAT | OAA | sing | 1.35Å | 1.24Å | |
| CBA | CAI | doub | 1.40Å | 1.40Å | Aromatic |
| CAJ | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAO | H1 | sing | 1.08Å | 1.08Å | |
| CAP | H2 | sing | 1.09Å | 1.10Å | |
| CAP | H3 | sing | 1.09Å | 1.10Å | |
| CAM | H4 | sing | 1.08Å | 1.08Å | |
| CBG | H5 | sing | 1.09Å | 1.10Å | |
| CAL | H6 | sing | 1.08Å | 1.08Å | |
| CAK | H7 | sing | 1.08Å | 1.08Å | |
| OAE | H8 | sing | 0.97Å | 0.95Å | |
| CAN | H9 | sing | 1.08Å | 1.08Å | |
| CAJ | H10 | sing | 1.08Å | 1.08Å | |
| CAH | H11 | sing | 1.08Å | 1.08Å | |
| CAI | H12 | sing | 1.08Å | 1.08Å | |
| OAA | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAQ | CAP | OAR | 106.3° | 103.7° |
| CAP | OAQ | CBD | 105.7° | 105.4° |
| OAQ | CAP | H2 | 110.3° | 110.6° |
| OAQ | CAP | H3 | 110.2° | 110.6° |
| CAP | OAR | CBF | 104.7° | 105.5° |
| OAR | CAP | H2 | 110.2° | 110.6° |
| OAR | CAP | H3 | 110.3° | 110.6° |
| CL1 | CAY | CAK | 129.6° | 124.5° |
| CL1 | CAY | SAS | 120.8° | 124.6° |
| OAQ | CBD | CBF | 109.5° | 108.7° |
| OAQ | CBD | CAO | 130.7° | 131.4° |
| CAY | CAK | CAL | 112.5° | 115.1° |
| CAK | CAY | SAS | 109.6° | 111.0° |
| CAY | CAK | H7 | 123.8° | 122.5° |
| CAK | CAL | CBE | 112.9° | 113.3° |
| CAK | CAL | H6 | 123.5° | 123.3° |
| CAL | CAK | H7 | 123.7° | 122.4° |
| OAR | CBF | CBD | 111.8° | 108.7° |
| OAR | CBF | CAZ | 128.5° | 131.5° |
| CAY | SAS | CBE | 94.9° | 91.6° |
| CAL | CBE | SAS | 109.9° | 109.1° |
| CAL | CBE | CAU | 127.5° | 125.4° |
| CBE | CAL | H6 | 123.6° | 123.4° |
| CBF | CBD | CAO | 119.8° | 119.9° |
| CBD | CBF | CAZ | 119.7° | 119.8° |
| CBD | CAO | CBB | 120.0° | 120.0° |
| CBD | CAO | H1 | 120.0° | 120.0° |
| CBF | CAZ | CL2 | 117.9° | 120.0° |
| CBF | CAZ | CAM | 121.0° | 120.0° |
| SAS | CBE | CAU | 122.1° | 125.5° |
| CBE | CAU | OAB | 117.7° | 120.0° |
| CBE | CAU | CAX | 125.0° | 120.0° |
| CAO | CBB | CAM | 119.7° | 120.2° |
| CAO | CBB | CBG | 121.5° | 119.9° |
| CBB | CAO | H1 | 120.0° | 120.0° |
| CL2 | CAZ | CAM | 121.1° | 120.0° |
| CAZ | CAM | CBB | 119.8° | 120.2° |
| CAZ | CAM | H4 | 120.1° | 119.9° |
| OAB | CAU | CAX | 116.4° | 120.0° |
| CAU | CAX | CAV | 133.7° | 126.6° |
| CAU | CAX | CBG | 116.7° | 126.6° |
| OAE | CAV | CAX | 126.5° | 125.4° |
| OAE | CAV | CAW | 126.5° | 125.4° |
| CAV | OAE | H8 | 109.5° | 114.0° |
| CAM | CBB | CBG | 118.7° | 120.0° |
| CBB | CAM | H4 | 120.1° | 120.0° |
| CBB | CBG | CAX | 105.8° | 110.1° |
| CBB | CBG | NBH | 111.4° | 110.1° |
| CBB | CBG | H5 | 111.7° | 110.2° |
| CAV | CAX | CBG | 109.5° | 106.8° |
| CAX | CAV | CAW | 106.9° | 109.2° |
| CAX | CBG | NBH | 102.1° | 106.1° |
| CAX | CBG | H5 | 112.1° | 110.2° |
| CAV | CAW | OAC | 125.0° | 125.1° |
| CAV | CAW | NBH | 111.4° | 110.0° |
| CBG | NBH | CAW | 110.0° | 107.9° |
| CBG | NBH | CBC | 124.3° | 126.0° |
| NBH | CBG | H5 | 113.0° | 110.1° |
| OAC | CAW | NBH | 123.6° | 125.0° |
| CAW | NBH | CBC | 125.7° | 126.1° |
| OAD | CAT | CBA | 117.4° | 120.0° |
| OAD | CAT | OAA | 123.8° | 120.0° |
| NBH | CBC | CAN | 118.5° | 120.0° |
| NBH | CBC | CAJ | 120.5° | 120.0° |
| CBC | CAN | CBA | 119.2° | 119.8° |
| CAN | CBC | CAJ | 120.9° | 120.0° |
| CBC | CAN | H9 | 120.4° | 120.2° |
| CAN | CBA | CAT | 117.9° | 120.1° |
| CAN | CBA | CAI | 120.2° | 119.8° |
| CBA | CAN | H9 | 120.4° | 120.1° |
| CBC | CAJ | CAH | 119.6° | 120.2° |
| CBC | CAJ | H10 | 120.2° | 119.9° |
| CBA | CAT | OAA | 118.8° | 120.0° |
| CAT | CBA | CAI | 121.9° | 120.1° |
| CAT | OAA | H13 | 109.5° | 117.0° |
| CBA | CAI | CAH | 120.6° | 120.0° |
| CBA | CAI | H12 | 119.7° | 120.0° |
| CAJ | CAH | CAI | 119.5° | 120.2° |
| CAH | CAJ | H10 | 120.2° | 119.9° |
| CAJ | CAH | H11 | 120.3° | 119.9° |
| CAI | CAH | H11 | 120.3° | 119.8° |
| CAH | CAI | H12 | 119.7° | 120.0° |
| H2 | CAP | H3 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAQ | CAP | OAR | H2 | 119.5° | 118.6° |
| OAQ | CAP | OAR | H3 | 119.5° | 118.6° |
| OAQ | CAP | OAR | CBF | 13.7° | 27.1° |
| CAP | OAQ | CBD | CBF | 7.3° | 17.3° |
| CAP | OAQ | CBD | CAO | 172.0° | 162.8° |
| OAQ | CAP | H2 | H3 | 121.4° | 122.8° |
| OAR | CAP | OAQ | CBD | 13.0° | 27.1° |
| CAP | OAR | CBF | CBD | 9.8° | 17.3° |
| CAP | OAR | CBF | CAZ | 172.8° | 162.8° |
| OAR | CAP | H2 | H3 | 121.4° | 122.8° |
| CL1 | CAY | CAK | SAS | 179.2° | 179.7° |
| CL1 | CAY | CAK | CAL | 179.7° | 180.0° |
| CL1 | CAY | SAS | CBE | 178.0° | 180.0° |
| CL1 | CAY | CAK | H7 | 0.3° | 0.4° |
| OAQ | CBD | CBF | OAR | 1.5° | 0.0° |
| OAQ | CBD | CBF | CAO | 179.4° | 180.0° |
| OAQ | CBD | CBF | CAZ | 179.2° | 179.9° |
| OAQ | CBD | CAO | CBB | 179.3° | 179.9° |
| OAQ | CBD | CAO | H1 | 0.7° | 0.4° |
| CBD | OAQ | CAP | H2 | 132.5° | 145.7° |
| CBD | OAQ | CAP | H3 | 106.5° | 91.4° |
| CAY | CAK | CAL | H7 | 180.0° | 179.7° |
| CAY | CAK | CAL | CBE | 1.6° | 0.0° |
| CAK | CAY | SAS | CBE | 2.7° | 0.4° |
| CAY | CAK | CAL | H6 | 178.4° | 180.0° |
| CAL | CAK | CAY | SAS | 1.1° | 0.3° |
| CAK | CAL | CBE | H6 | 180.0° | 180.0° |
| CAK | CAL | CBE | SAS | 3.5° | 0.2° |
| CAK | CAL | CBE | CAU | 175.4° | 180.0° |
| OAR | CBF | CBD | CAZ | 177.7° | 179.9° |
| OAR | CBF | CBD | CAO | 179.1° | 179.9° |
| OAR | CBF | CAZ | CL2 | 3.5° | 0.1° |
| OAR | CBF | CAZ | CAM | 178.9° | 180.0° |
| CBF | OAR | CAP | H2 | 133.2° | 145.7° |
| CBF | OAR | CAP | H3 | 105.8° | 91.4° |
| CAY | SAS | CBE | CAL | 3.6° | 0.3° |
| CAY | SAS | CBE | CAU | 175.9° | 179.9° |
| SAS | CAY | CAK | H7 | 178.9° | 180.0° |
| CAL | CBE | SAS | CAU | 172.3° | 179.7° |
| CAL | CBE | CAU | OAB | 138.8° | 3.0° |
| CAL | CBE | CAU | CAX | 30.0° | 177.0° |
| CBE | CAL | CAK | H7 | 178.4° | 179.7° |
| CBF | CBD | CAO | CBB | 0.0° | 0.0° |
| CBD | CBF | CAZ | CL2 | 179.3° | 180.0° |
| CBD | CBF | CAZ | CAM | 1.7° | 0.1° |
| CBF | CBD | CAO | H1 | 180.0° | 179.7° |
| CAO | CBD | CBF | CAZ | 1.4° | 0.0° |
| CBD | CAO | CBB | H1 | 180.0° | 179.7° |
| CBD | CAO | CBB | CAM | 1.1° | 0.1° |
| CBD | CAO | CBB | CBG | 179.3° | 179.7° |
| CBF | CAZ | CL2 | CAM | 177.6° | 180.0° |
| CBF | CAZ | CAM | CBB | 0.5° | 0.1° |
| CBF | CAZ | CAM | H4 | 179.5° | 180.0° |
| SAS | CBE | CAU | OAB | 32.1° | 177.3° |
| SAS | CBE | CAU | CAX | 159.1° | 2.7° |
| SAS | CBE | CAL | H6 | 176.5° | 179.8° |
| CBE | CAU | OAB | CAX | 169.8° | 180.0° |
| CBE | CAU | CAX | CAV | 14.2° | 114.5° |
| CBE | CAU | CAX | CBG | 169.8° | 65.4° |
| CAU | CBE | CAL | H6 | 4.6° | 0.0° |
| CAO | CBB | CAM | CAZ | 0.8° | 0.1° |
| CAO | CBB | CAM | CBG | 179.6° | 179.7° |
| CAO | CBB | CBG | CAX | 54.7° | 106.6° |
| CAO | CBB | CBG | NBH | 55.5° | 136.7° |
| CAO | CBB | CAM | H4 | 179.1° | 180.0° |
| CAO | CBB | CBG | H5 | 177.0° | 15.1° |
| CL2 | CAZ | CAM | CBB | 178.1° | 179.9° |
| CL2 | CAZ | CAM | H4 | 1.9° | 0.0° |
| CAZ | CAM | CBB | H4 | 180.0° | 179.9° |
| CAZ | CAM | CBB | CBG | 179.5° | 179.7° |
| OAB | CAU | CAX | CAV | 176.8° | 65.4° |
| OAB | CAU | CAX | CBG | 0.8° | 114.6° |
| CAU | CAX | CAV | OAE | 4.6° | 0.1° |
| CAU | CAX | CBG | CBB | 66.9° | 60.9° |
| CAU | CAX | CAV | CBG | 176.2° | 180.0° |
| CAU | CAX | CAV | CAW | 176.1° | 180.0° |
| CAU | CAX | CBG | NBH | 176.5° | 180.0° |
| CAU | CAX | CBG | H5 | 55.2° | 60.9° |
| OAE | CAV | CAX | CAW | 179.3° | 179.9° |
| OAE | CAV | CAX | CBG | 179.1° | 179.9° |
| OAE | CAV | CAW | OAC | 0.5° | 0.0° |
| OAE | CAV | CAW | NBH | 179.6° | 179.9° |
| CAM | CBB | CBG | CAX | 125.7° | 73.8° |
| CAM | CBB | CBG | NBH | 124.1° | 42.9° |
| CAM | CBB | CAO | H1 | 178.9° | 179.6° |
| CAM | CBB | CBG | H5 | 3.3° | 164.5° |
| CBB | CBG | CAX | CAV | 116.2° | 119.2° |
| CBB | CBG | CAX | NBH | 116.7° | 119.1° |
| CBB | CBG | CAX | H5 | 122.1° | 121.7° |
| CBB | CBG | NBH | H5 | 126.8° | 121.7° |
| CBB | CBG | NBH | CAW | 111.9° | 119.1° |
| CBB | CBG | NBH | CBC | 67.8° | 60.8° |
| CBG | CBB | CAO | H1 | 0.7° | 0.0° |
| CBG | CBB | CAM | H4 | 0.5° | 0.3° |
| CAV | CAX | CBG | NBH | 0.5° | 0.0° |
| CAX | CAV | CAW | OAC | 179.9° | 179.9° |
| CAX | CAV | CAW | NBH | 0.3° | 0.0° |
| CAV | CAX | CBG | H5 | 121.8° | 119.1° |
| CAX | CAV | OAE | H8 | 179.4° | 180.0° |
| CBG | CAX | CAV | CAW | 0.2° | 0.0° |
| CAX | CBG | NBH | H5 | 120.7° | 119.2° |
| CAX | CBG | NBH | CAW | 0.6° | 0.0° |
| CAX | CBG | NBH | CBC | 179.6° | 179.9° |
| CAV | CAW | NBH | CBG | 0.6° | 0.0° |
| CAV | CAW | OAC | NBH | 179.9° | 180.0° |
| CAV | CAW | NBH | CBC | 179.6° | 180.0° |
| CAW | CAV | OAE | H8 | 0.2° | 0.1° |
| CBG | NBH | CAW | OAC | 179.5° | 179.9° |
| CBG | NBH | CAW | CBC | 179.8° | 179.9° |
| CBG | NBH | CBC | CAN | 130.6° | 179.7° |
| CBG | NBH | CBC | CAJ | 50.9° | 0.0° |
| OAC | CAW | NBH | CBC | 0.2° | 0.0° |
| CAW | NBH | CBC | CAN | 49.2° | 0.2° |
| CAW | NBH | CBC | CAJ | 129.4° | 179.9° |
| CAW | NBH | CBG | H5 | 121.3° | 119.2° |
| OAD | CAT | CBA | CAN | 1.8° | 0.1° |
| OAD | CAT | CBA | OAA | 178.6° | 179.9° |
| OAD | CAT | CBA | CAI | 178.3° | 180.0° |
| OAD | CAT | OAA | H13 | 0.0° | 0.1° |
| NBH | CBC | CAN | CAJ | 178.6° | 179.7° |
| NBH | CBC | CAN | CBA | 179.1° | 180.0° |
| NBH | CBC | CAJ | CAH | 179.0° | 180.0° |
| CBC | NBH | CBG | H5 | 58.9° | 60.9° |
| NBH | CBC | CAN | H9 | 0.9° | 0.0° |
| NBH | CBC | CAJ | H10 | 1.0° | 0.1° |
| CBC | CAN | CBA | H9 | 180.0° | 180.0° |
| CBC | CAN | CBA | CAT | 179.5° | 180.0° |
| CBC | CAN | CBA | CAI | 0.6° | 0.0° |
| CAN | CBC | CAJ | CAH | 0.5° | 0.3° |
| CAN | CBC | CAJ | H10 | 179.6° | 179.8° |
| CBA | CAN | CBC | CAJ | 0.5° | 0.3° |
| CAN | CBA | CAT | CAI | 179.9° | 180.0° |
| CAN | CBA | CAT | OAA | 179.6° | 180.0° |
| CAN | CBA | CAI | CAH | 0.7° | 0.3° |
| CAN | CBA | CAI | H12 | 179.4° | 180.0° |
| CBC | CAJ | CAH | H10 | 180.0° | 179.9° |
| CBC | CAJ | CAH | CAI | 0.5° | 0.1° |
| CAJ | CBC | CAN | H9 | 179.5° | 179.7° |
| CBC | CAJ | CAH | H11 | 179.5° | 180.0° |
| CAT | CBA | CAI | CAH | 179.4° | 179.7° |
| CAT | CBA | CAN | H9 | 0.6° | 0.0° |
| CAT | CBA | CAI | H12 | 0.6° | 0.0° |
| CBA | CAT | OAA | H13 | 178.5° | 180.0° |
| OAA | CAT | CBA | CAI | 0.3° | 0.0° |
| CBA | CAI | CAH | CAJ | 0.6° | 0.3° |
| CBA | CAI | CAH | H12 | 180.0° | 179.7° |
| CAI | CBA | CAN | H9 | 179.4° | 180.0° |
| CBA | CAI | CAH | H11 | 179.4° | 179.7° |
| CAJ | CAH | CAI | H11 | 180.0° | 179.9° |
| CAJ | CAH | CAI | H12 | 179.4° | 179.9° |
| CAI | CAH | CAJ | H10 | 179.5° | 179.9° |
| H6 | CAL | CAK | H7 | 1.6° | 0.3° |
| H10 | CAJ | CAH | H11 | 0.5° | 0.1° |
| H11 | CAH | CAI | H12 | 0.6° | 0.0° |
