1DL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAX | sing | 1.51Å | 1.41Å | |
| CAK | CAX | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAN | sing | 1.38Å | 1.40Å | Aromatic |
| CAX | CBC | sing | 1.40Å | 1.40Å | Aromatic |
| CAN | CBB | doub | 1.39Å | 1.41Å | Aromatic |
| OAE | CAS | doub | 1.21Å | 1.24Å | |
| CBC | CAS | sing | 1.48Å | 1.40Å | |
| CBC | CAQ | doub | 1.39Å | 1.39Å | Aromatic |
| CAS | OAB | sing | 1.35Å | 1.25Å | |
| CBB | CAQ | sing | 1.39Å | 1.39Å | Aromatic |
| CBB | NBE | sing | 1.40Å | 1.35Å | |
| NBE | CAV | sing | 1.35Å | 1.34Å | |
| NBE | CBD | sing | 1.47Å | 1.48Å | |
| OAD | CAV | doub | 1.21Å | 1.24Å | |
| CAV | CAU | sing | 1.48Å | 1.35Å | |
| CBD | CAW | sing | 1.51Å | 1.41Å | |
| CBD | CBA | sing | 1.51Å | 1.43Å | |
| CAU | CAW | doub | 1.35Å | 1.35Å | |
| CAU | OAF | sing | 1.35Å | 1.35Å | |
| CAW | CAT | sing | 1.46Å | 1.37Å | |
| CAP | CBA | doub | 1.33Å | 1.35Å | Aromatic |
| CAP | CAY | sing | 1.38Å | 1.36Å | Aromatic |
| CBA | SAR | sing | 1.76Å | 1.69Å | Aromatic |
| OAC | CAT | doub | 1.22Å | 1.23Å | |
| CAT | CAZ | sing | 1.48Å | 1.41Å | |
| CAY | BRA | sing | 1.89Å | 1.93Å | |
| CAY | CAO | doub | 1.33Å | 1.32Å | Aromatic |
| CAZ | CAL | doub | 1.40Å | 1.39Å | Aromatic |
| CAZ | CAM | sing | 1.40Å | 1.41Å | Aromatic |
| CAL | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| SAR | CAO | sing | 1.76Å | 1.69Å | Aromatic |
| CAM | CAJ | doub | 1.38Å | 1.41Å | Aromatic |
| CAI | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| OAB | H1 | sing | 0.97Å | 0.95Å | |
| CAQ | H2 | sing | 1.08Å | 1.08Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAA | H5 | sing | 1.09Å | 1.10Å | |
| CAK | H6 | sing | 1.08Å | 1.08Å | |
| CAN | H7 | sing | 1.08Å | 1.08Å | |
| CBD | H8 | sing | 1.09Å | 1.10Å | |
| CAO | H9 | sing | 1.08Å | 1.08Å | |
| CAP | H10 | sing | 1.08Å | 1.08Å | |
| OAF | H11 | sing | 0.97Å | 0.95Å | |
| CAL | H12 | sing | 1.08Å | 1.08Å | |
| CAI | H13 | sing | 1.08Å | 1.08Å | |
| CAH | H14 | sing | 1.08Å | 1.08Å | |
| CAJ | H15 | sing | 1.08Å | 1.08Å | |
| CAM | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAX | CAK | 119.3° | 119.9° |
| CAA | CAX | CBC | 121.6° | 120.0° |
| CAX | CAA | H3 | 109.5° | 109.5° |
| CAX | CAA | H4 | 109.4° | 109.5° |
| CAX | CAA | H5 | 109.4° | 109.5° |
| CAX | CAK | CAN | 121.5° | 120.2° |
| CAK | CAX | CBC | 119.1° | 120.1° |
| CAX | CAK | H6 | 119.3° | 119.9° |
| CAK | CAN | CBB | 119.5° | 120.2° |
| CAN | CAK | H6 | 119.2° | 119.9° |
| CAK | CAN | H7 | 120.3° | 119.9° |
| CAX | CBC | CAS | 120.9° | 120.1° |
| CAX | CBC | CAQ | 119.5° | 119.8° |
| CAN | CBB | CAQ | 118.9° | 119.9° |
| CAN | CBB | NBE | 120.7° | 120.0° |
| CBB | CAN | H7 | 120.3° | 119.8° |
| OAE | CAS | CBC | 120.2° | 120.0° |
| OAE | CAS | OAB | 118.3° | 120.0° |
| CAS | CBC | CAQ | 119.6° | 120.1° |
| CBC | CAS | OAB | 121.5° | 120.0° |
| CBC | CAQ | CBB | 121.6° | 119.8° |
| CBC | CAQ | H2 | 119.2° | 120.2° |
| CAS | OAB | H1 | 109.5° | 117.0° |
| CAQ | CBB | NBE | 120.4° | 120.0° |
| CBB | CAQ | H2 | 119.2° | 120.1° |
| CBB | NBE | CAV | 127.8° | 126.0° |
| CBB | NBE | CBD | 126.5° | 126.1° |
| CAV | NBE | CBD | 105.6° | 107.9° |
| NBE | CAV | OAD | 123.3° | 125.0° |
| NBE | CAV | CAU | 111.8° | 110.0° |
| NBE | CBD | CAW | 104.5° | 106.2° |
| NBE | CBD | CBA | 108.4° | 110.1° |
| NBE | CBD | H8 | 110.7° | 110.1° |
| OAD | CAV | CAU | 124.9° | 125.0° |
| CAV | CAU | CAW | 109.0° | 109.2° |
| CAV | CAU | OAF | 123.3° | 125.4° |
| CAW | CBD | CBA | 109.9° | 110.1° |
| CBD | CAW | CAU | 109.0° | 106.7° |
| CBD | CAW | CAT | 118.5° | 126.6° |
| CAW | CBD | H8 | 111.7° | 110.1° |
| CBD | CBA | CAP | 127.4° | 125.2° |
| CBD | CBA | SAR | 126.9° | 125.2° |
| CBA | CBD | H8 | 111.4° | 110.1° |
| CAW | CAU | OAF | 127.7° | 125.4° |
| CAU | CAW | CAT | 132.4° | 126.7° |
| CAU | OAF | H11 | 109.5° | 114.0° |
| CAW | CAT | OAC | 117.1° | 120.0° |
| CAW | CAT | CAZ | 125.2° | 120.0° |
| CBA | CAP | CAY | 113.9° | 114.9° |
| CAP | CBA | SAR | 105.7° | 109.6° |
| CBA | CAP | H10 | 123.1° | 122.6° |
| CAP | CAY | BRA | 122.4° | 122.5° |
| CAP | CAY | CAO | 118.6° | 115.0° |
| CAY | CAP | H10 | 123.1° | 122.5° |
| CBA | SAR | CAO | 97.8° | 91.0° |
| OAC | CAT | CAZ | 116.7° | 120.0° |
| CAT | CAZ | CAL | 120.9° | 120.2° |
| CAT | CAZ | CAM | 121.1° | 120.1° |
| BRA | CAY | CAO | 118.9° | 122.5° |
| CAY | CAO | SAR | 104.0° | 109.5° |
| CAY | CAO | H9 | 128.0° | 125.2° |
| CAL | CAZ | CAM | 117.4° | 119.7° |
| CAZ | CAL | CAI | 121.8° | 119.9° |
| CAZ | CAL | H12 | 119.1° | 120.1° |
| CAZ | CAM | CAJ | 121.2° | 119.8° |
| CAZ | CAM | H16 | 119.4° | 120.1° |
| CAL | CAI | CAH | 120.1° | 120.1° |
| CAI | CAL | H12 | 119.1° | 120.1° |
| CAL | CAI | H13 | 119.9° | 119.9° |
| SAR | CAO | H9 | 128.0° | 125.2° |
| CAM | CAJ | CAH | 120.2° | 120.1° |
| CAM | CAJ | H15 | 119.9° | 119.9° |
| CAJ | CAM | H16 | 119.4° | 120.1° |
| CAI | CAH | CAJ | 119.0° | 120.4° |
| CAH | CAI | H13 | 119.9° | 120.0° |
| CAI | CAH | H14 | 120.5° | 119.8° |
| CAJ | CAH | H14 | 120.5° | 119.8° |
| CAH | CAJ | H15 | 119.9° | 120.0° |
| H3 | CAA | H4 | 109.5° | 109.4° |
| H3 | CAA | H5 | 109.5° | 109.5° |
| H4 | CAA | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAX | CAK | CBC | 179.8° | 180.0° |
| CAA | CAX | CAK | CAN | 179.7° | 180.0° |
| CAA | CAX | CBC | CAS | 0.1° | 0.0° |
| CAA | CAX | CBC | CAQ | 178.7° | 179.7° |
| CAX | CAA | H3 | H4 | 120.0° | 120.0° |
| CAX | CAA | H3 | H5 | 120.0° | 120.0° |
| CAX | CAA | H4 | H5 | 120.0° | 120.0° |
| CAA | CAX | CAK | H6 | 0.3° | 0.0° |
| CAX | CAK | CAN | H6 | 180.0° | 180.0° |
| CAX | CAK | CAN | CBB | 0.1° | 0.3° |
| CAK | CAX | CBC | CAS | 180.0° | 179.9° |
| CAK | CAX | CBC | CAQ | 1.5° | 0.2° |
| CAK | CAX | CAA | H3 | 89.9° | 97.1° |
| CAK | CAX | CAA | H4 | 150.1° | 22.9° |
| CAK | CAX | CAA | H5 | 30.1° | 142.9° |
| CAX | CAK | CAN | H7 | 179.9° | 180.0° |
| CAN | CAK | CAX | CBC | 0.5° | 0.0° |
| CAK | CAN | CBB | H7 | 180.0° | 179.7° |
| CAK | CAN | CBB | CAQ | 0.6° | 0.2° |
| CAK | CAN | CBB | NBE | 179.3° | 180.0° |
| CAX | CBC | CAS | OAE | 0.5° | 6.8° |
| CAX | CBC | CAS | CAQ | 178.6° | 179.7° |
| CAX | CBC | CAS | OAB | 179.7° | 173.2° |
| CAX | CBC | CAQ | CBB | 2.1° | 0.3° |
| CAX | CBC | CAQ | H2 | 177.9° | 179.8° |
| CBC | CAX | CAA | H3 | 89.9° | 82.9° |
| CBC | CAX | CAA | H4 | 30.1° | 157.1° |
| CBC | CAX | CAA | H5 | 150.1° | 37.1° |
| CBC | CAX | CAK | H6 | 179.5° | 180.0° |
| CAN | CBB | CAQ | CBC | 1.6° | 0.1° |
| CAN | CBB | CAQ | NBE | 178.7° | 179.8° |
| CAN | CBB | NBE | CAV | 142.4° | 180.0° |
| CAN | CBB | NBE | CBD | 41.2° | 0.3° |
| CAN | CBB | CAQ | H2 | 178.4° | 180.0° |
| CBB | CAN | CAK | H6 | 180.0° | 179.8° |
| OAE | CAS | CBC | OAB | 179.3° | 180.0° |
| OAE | CAS | CBC | CAQ | 179.1° | 173.5° |
| OAE | CAS | OAB | H1 | 0.0° | 0.0° |
| CAS | CBC | CAQ | CBB | 179.3° | 180.0° |
| CBC | CAS | OAB | H1 | 179.3° | 180.0° |
| CAS | CBC | CAQ | H2 | 0.7° | 0.1° |
| CAQ | CBC | CAS | OAB | 1.7° | 6.4° |
| CBC | CAQ | CBB | H2 | 180.0° | 179.9° |
| CBC | CAQ | CBB | NBE | 179.7° | 179.7° |
| CAQ | CBB | NBE | CAV | 38.9° | 0.2° |
| CAQ | CBB | NBE | CBD | 137.5° | 179.5° |
| CAQ | CBB | CAN | H7 | 179.4° | 179.9° |
| CBB | NBE | CAV | CBD | 177.0° | 179.8° |
| CBB | NBE | CAV | OAD | 2.0° | 0.1° |
| CBB | NBE | CAV | CAU | 179.5° | 180.0° |
| CBB | NBE | CBD | CAW | 179.8° | 180.0° |
| CBB | NBE | CBD | CBA | 62.6° | 60.8° |
| NBE | CBB | CAQ | H2 | 0.3° | 0.2° |
| NBE | CBB | CAN | H7 | 0.7° | 0.3° |
| CBB | NBE | CBD | H8 | 59.9° | 60.8° |
| NBE | CAV | OAD | CAU | 178.3° | 179.9° |
| CAV | NBE | CBD | CAW | 2.7° | 0.2° |
| CAV | NBE | CBD | CBA | 114.4° | 119.0° |
| NBE | CAV | CAU | CAW | 1.3° | 0.1° |
| NBE | CAV | CAU | OAF | 179.0° | 180.0° |
| CAV | NBE | CBD | H8 | 123.1° | 119.4° |
| CBD | NBE | CAV | OAD | 179.0° | 179.7° |
| CBD | NBE | CAV | CAU | 2.5° | 0.2° |
| NBE | CBD | CAW | CBA | 116.1° | 119.2° |
| NBE | CBD | CAW | H8 | 119.7° | 119.2° |
| NBE | CBD | CBA | H8 | 122.1° | 121.6° |
| NBE | CBD | CAW | CAU | 2.0° | 0.1° |
| NBE | CBD | CAW | CAT | 174.2° | 180.0° |
| NBE | CBD | CBA | CAP | 118.9° | 135.3° |
| NBE | CBD | CBA | SAR | 60.2° | 45.0° |
| OAD | CAV | CAU | CAW | 179.7° | 179.8° |
| OAD | CAV | CAU | OAF | 0.6° | 0.1° |
| CAV | CAU | CAW | CBD | 0.6° | 0.0° |
| CAV | CAU | CAW | OAF | 179.7° | 179.9° |
| CAV | CAU | CAW | CAT | 174.9° | 179.9° |
| CAV | CAU | OAF | H11 | 0.2° | 0.1° |
| CAW | CBD | CBA | H8 | 124.3° | 121.6° |
| CBD | CAW | CAU | CAT | 175.5° | 179.9° |
| CBD | CAW | CAU | OAF | 179.1° | 179.9° |
| CAW | CBD | CBA | CAP | 127.5° | 107.9° |
| CAW | CBD | CBA | SAR | 53.4° | 71.8° |
| CBD | CAW | CAT | OAC | 0.4° | 113.6° |
| CBD | CAW | CAT | CAZ | 167.9° | 66.4° |
| CBA | CBD | CAW | CAU | 114.1° | 119.1° |
| CBA | CBD | CAW | CAT | 69.7° | 60.8° |
| CBD | CBA | CAP | SAR | 179.3° | 179.7° |
| CBD | CBA | CAP | CAY | 178.9° | 179.8° |
| CBD | CBA | SAR | CAO | 179.6° | 180.0° |
| CBD | CBA | CAP | H10 | 1.1° | 0.0° |
| CAU | CAW | CAT | OAC | 174.9° | 66.2° |
| CAU | CAW | CAT | CAZ | 16.9° | 113.7° |
| CAU | CAW | CBD | H8 | 121.8° | 119.3° |
| CAW | CAU | OAF | H11 | 179.9° | 179.8° |
| OAF | CAU | CAW | CAT | 5.4° | 0.0° |
| CAW | CAT | OAC | CAZ | 169.3° | 180.0° |
| CAW | CAT | CAZ | CAL | 157.8° | 176.8° |
| CAW | CAT | CAZ | CAM | 31.2° | 2.9° |
| CAT | CAW | CBD | H8 | 54.5° | 60.8° |
| CBA | CAP | CAY | H10 | 180.0° | 179.7° |
| CBA | CAP | CAY | BRA | 177.9° | 179.8° |
| CBA | CAP | CAY | CAO | 1.3° | 0.5° |
| CAP | CBA | SAR | CAO | 0.4° | 0.3° |
| CAP | CBA | CBD | H8 | 3.2° | 13.7° |
| CAY | CAP | CBA | SAR | 0.4° | 0.5° |
| CAP | CAY | BRA | CAO | 176.5° | 179.7° |
| CAP | CAY | CAO | SAR | 1.5° | 0.3° |
| CAP | CAY | CAO | H9 | 178.5° | 179.7° |
| CBA | SAR | CAO | CAY | 1.0° | 0.0° |
| SAR | CBA | CBD | H8 | 177.7° | 166.6° |
| CBA | SAR | CAO | H9 | 179.0° | 180.0° |
| SAR | CBA | CAP | H10 | 179.6° | 179.8° |
| OAC | CAT | CAZ | CAL | 33.9° | 3.2° |
| OAC | CAT | CAZ | CAM | 137.2° | 177.1° |
| CAT | CAZ | CAL | CAM | 171.4° | 179.7° |
| CAT | CAZ | CAL | CAI | 176.5° | 180.0° |
| CAT | CAZ | CAM | CAJ | 176.0° | 179.7° |
| CAT | CAZ | CAL | H12 | 3.5° | 0.1° |
| CAT | CAZ | CAM | H16 | 4.0° | 0.1° |
| BRA | CAY | CAO | SAR | 178.1° | 180.0° |
| BRA | CAY | CAO | H9 | 1.9° | 0.0° |
| BRA | CAY | CAP | H10 | 2.1° | 0.0° |
| CAY | CAO | SAR | H9 | 180.0° | 180.0° |
| CAO | CAY | CAP | H10 | 178.7° | 179.7° |
| CAZ | CAL | CAI | H12 | 180.0° | 179.9° |
| CAL | CAZ | CAM | CAJ | 4.6° | 0.6° |
| CAZ | CAL | CAI | CAH | 2.8° | 0.0° |
| CAZ | CAL | CAI | H13 | 177.2° | 179.9° |
| CAL | CAZ | CAM | H16 | 175.4° | 179.7° |
| CAM | CAZ | CAL | CAI | 5.2° | 0.3° |
| CAZ | CAM | CAJ | H16 | 180.0° | 179.6° |
| CAZ | CAM | CAJ | CAH | 1.7° | 0.6° |
| CAM | CAZ | CAL | H12 | 174.9° | 179.7° |
| CAZ | CAM | CAJ | H15 | 178.3° | 179.7° |
| CAL | CAI | CAH | H13 | 180.0° | 180.0° |
| CAL | CAI | CAH | CAJ | 0.4° | 0.0° |
| CAL | CAI | CAH | H14 | 179.6° | 180.0° |
| CAM | CAJ | CAH | CAI | 0.9° | 0.3° |
| CAM | CAJ | CAH | H15 | 180.0° | 179.6° |
| CAM | CAJ | CAH | H14 | 179.1° | 179.6° |
| CAI | CAH | CAJ | H14 | 180.0° | 180.0° |
| CAH | CAI | CAL | H12 | 177.3° | 180.0° |
| CAI | CAH | CAJ | H15 | 179.1° | 179.9° |
| CAJ | CAH | CAI | H13 | 179.6° | 179.9° |
| CAH | CAJ | CAM | H16 | 178.3° | 179.7° |
| H3 | CAA | H4 | H5 | 120.0° | 120.0° |
| H6 | CAK | CAN | H7 | 0.1° | 0.1° |
| H12 | CAL | CAI | H13 | 2.7° | 0.0° |
| H13 | CAI | CAH | H14 | 0.4° | 0.1° |
| H14 | CAH | CAJ | H15 | 0.9° | 0.0° |
| H15 | CAJ | CAM | H16 | 1.7° | 0.1° |
