LRD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAU | CAZ | doub | 1.39Å | 1.38Å | Aromatic |
| CAU | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| CAZ | CAY | sing | 1.38Å | 1.39Å | Aromatic |
| CAV | CAW | doub | 1.38Å | 1.39Å | Aromatic |
| CAY | CAX | doub | 1.40Å | 1.39Å | Aromatic |
| CAW | CAX | sing | 1.40Å | 1.41Å | Aromatic |
| CAW | SBA | sing | 1.76Å | 1.76Å | |
| CAX | CAS | sing | 1.47Å | 1.55Å | |
| OBK | SBA | doub | 1.42Å | 1.46Å | |
| CLA | CAO | sing | 1.74Å | 1.74Å | |
| SBA | OBJ | doub | 1.42Å | 1.47Å | |
| SBA | OBL | sing | 1.52Å | 1.47Å | |
| CAN | CAO | doub | 1.37Å | 1.41Å | Aromatic |
| CAN | CAM | sing | 1.40Å | 1.39Å | Aromatic |
| CAS | CAM | sing | 1.47Å | 1.56Å | |
| CAS | CBE | doub | 1.41Å | 1.54Å | |
| CAO | CAP | sing | 1.39Å | 1.40Å | Aromatic |
| CAM | CAR | doub | 1.40Å | 1.41Å | Aromatic |
| CBD | CBE | sing | 1.41Å | 1.40Å | |
| CBD | CBC | doub | 1.36Å | 1.41Å | |
| CAP | O1 | sing | 1.36Å | 1.41Å | |
| CAP | CAQ | doub | 1.39Å | 1.40Å | Aromatic |
| CBE | CBF | sing | 1.41Å | 1.40Å | |
| CAR | CAQ | sing | 1.36Å | 1.41Å | Aromatic |
| CBC | CBB | sing | 1.41Å | 1.40Å | |
| CBF | CBG | doub | 1.36Å | 1.41Å | |
| CBB | CBG | sing | 1.41Å | 1.39Å | |
| CBB | OBH | doub | 1.22Å | 1.38Å | |
| CBG | CLB | sing | 1.74Å | 1.73Å | |
| CAV | H1 | sing | 1.08Å | 1.08Å | |
| CAU | H2 | sing | 1.08Å | 1.08Å | |
| CAZ | H3 | sing | 1.08Å | 1.08Å | |
| CAY | H4 | sing | 1.08Å | 1.08Å | |
| CBF | H6 | sing | 1.08Å | 1.08Å | |
| CBC | H8 | sing | 1.08Å | 1.08Å | |
| CBD | H9 | sing | 1.08Å | 1.08Å | |
| CAN | H10 | sing | 1.08Å | 1.08Å | |
| CAR | H11 | sing | 1.08Å | 1.08Å | |
| CAQ | H12 | sing | 1.08Å | 1.08Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| OBL | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAZ | CAU | CAV | 120.0° | 120.3° |
| CAU | CAZ | CAY | 119.5° | 120.2° |
| CAZ | CAU | H2 | 120.0° | 119.8° |
| CAU | CAZ | H3 | 120.3° | 119.9° |
| CAU | CAV | CAW | 121.0° | 120.2° |
| CAU | CAV | H1 | 119.5° | 119.8° |
| CAV | CAU | H2 | 120.0° | 119.8° |
| CAZ | CAY | CAX | 120.9° | 119.8° |
| CAY | CAZ | H3 | 120.3° | 119.9° |
| CAZ | CAY | H4 | 119.5° | 120.1° |
| CAV | CAW | CAX | 118.9° | 119.8° |
| CAV | CAW | SBA | 117.0° | 120.1° |
| CAW | CAV | H1 | 119.5° | 119.9° |
| CAY | CAX | CAW | 119.8° | 119.6° |
| CAY | CAX | CAS | 115.7° | 120.2° |
| CAX | CAY | H4 | 119.6° | 120.1° |
| CAX | CAW | SBA | 124.1° | 120.1° |
| CAW | CAX | CAS | 124.5° | 120.1° |
| CAW | SBA | OBK | 109.2° | 106.4° |
| CAW | SBA | OBJ | 108.8° | 106.4° |
| CAW | SBA | OBL | 111.7° | 107.2° |
| CAX | CAS | CAM | 110.5° | 120.0° |
| CAX | CAS | CBE | 117.6° | 120.0° |
| OBK | SBA | OBJ | 109.1° | 123.2° |
| OBK | SBA | OBL | 108.5° | 106.4° |
| CLA | CAO | CAN | 120.0° | 120.0° |
| CLA | CAO | CAP | 120.3° | 119.9° |
| OBJ | SBA | OBL | 109.6° | 106.4° |
| SBA | OBL | H14 | 109.5° | 114.0° |
| CAO | CAN | CAM | 120.5° | 119.9° |
| CAN | CAO | CAP | 119.8° | 120.1° |
| CAO | CAN | H10 | 119.8° | 120.0° |
| CAN | CAM | CAS | 117.4° | 120.2° |
| CAN | CAM | CAR | 120.1° | 119.7° |
| CAM | CAN | H10 | 119.7° | 120.1° |
| CAM | CAS | CBE | 116.1° | 120.0° |
| CAS | CAM | CAR | 122.5° | 120.1° |
| CAS | CBE | CBD | 121.4° | 120.0° |
| CAS | CBE | CBF | 118.7° | 120.0° |
| CAO | CAP | O1 | 118.8° | 119.9° |
| CAO | CAP | CAQ | 120.0° | 120.2° |
| CAM | CAR | CAQ | 119.6° | 119.9° |
| CAM | CAR | H11 | 120.2° | 120.0° |
| CBE | CBD | CBC | 119.7° | 120.0° |
| CBD | CBE | CBF | 120.0° | 119.9° |
| CBE | CBD | H9 | 120.2° | 120.0° |
| CBD | CBC | CBB | 120.2° | 120.0° |
| CBD | CBC | H8 | 119.9° | 120.0° |
| CBC | CBD | H9 | 120.1° | 119.9° |
| O1 | CAP | CAQ | 121.1° | 119.9° |
| CAP | O1 | H13 | 109.5° | 114.0° |
| CAP | CAQ | CAR | 120.1° | 120.2° |
| CAP | CAQ | H12 | 119.9° | 119.9° |
| CBE | CBF | CBG | 120.4° | 120.0° |
| CBE | CBF | H6 | 119.8° | 120.0° |
| CAQ | CAR | H11 | 120.2° | 120.1° |
| CAR | CAQ | H12 | 120.0° | 119.9° |
| CBC | CBB | CBG | 120.0° | 120.1° |
| CBC | CBB | OBH | 120.1° | 119.9° |
| CBB | CBC | H8 | 119.9° | 120.0° |
| CBF | CBG | CBB | 119.8° | 120.0° |
| CBF | CBG | CLB | 119.6° | 120.0° |
| CBG | CBF | H6 | 119.8° | 120.0° |
| CBG | CBB | OBH | 119.9° | 120.0° |
| CBB | CBG | CLB | 120.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAZ | CAU | CAV | H2 | 180.0° | 180.0° |
| CAU | CAZ | CAY | H3 | 180.0° | 180.0° |
| CAZ | CAU | CAV | CAW | 0.2° | 0.0° |
| CAU | CAZ | CAY | CAX | 0.4° | 0.0° |
| CAZ | CAU | CAV | H1 | 179.8° | 180.0° |
| CAU | CAZ | CAY | H4 | 179.6° | 180.0° |
| CAV | CAU | CAZ | CAY | 0.3° | 0.0° |
| CAU | CAV | CAW | H1 | 180.0° | 179.9° |
| CAU | CAV | CAW | CAX | 0.2° | 0.1° |
| CAU | CAV | CAW | SBA | 179.6° | 179.7° |
| CAV | CAU | CAZ | H3 | 179.6° | 180.0° |
| CAZ | CAY | CAX | H4 | 180.0° | 180.0° |
| CAZ | CAY | CAX | CAW | 0.3° | 0.1° |
| CAZ | CAY | CAX | CAS | 179.6° | 179.8° |
| CAY | CAZ | CAU | H2 | 179.6° | 180.0° |
| CAV | CAW | CAX | CAY | 0.2° | 0.1° |
| CAV | CAW | CAX | SBA | 179.7° | 179.7° |
| CAV | CAW | CAX | CAS | 179.4° | 179.7° |
| CAV | CAW | SBA | OBK | 21.4° | 143.8° |
| CAV | CAW | SBA | OBJ | 97.6° | 83.2° |
| CAV | CAW | SBA | OBL | 141.3° | 30.3° |
| CAW | CAV | CAU | H2 | 179.8° | 179.9° |
| CAY | CAX | CAW | CAS | 179.2° | 179.8° |
| CAY | CAX | CAW | SBA | 179.5° | 179.8° |
| CAY | CAX | CAS | CAM | 116.5° | 75.2° |
| CAY | CAX | CAS | CBE | 107.0° | 104.7° |
| CAX | CAY | CAZ | H3 | 179.6° | 180.0° |
| CAX | CAW | SBA | OBK | 158.9° | 36.5° |
| CAX | CAW | SBA | OBJ | 82.1° | 96.4° |
| CAX | CAW | SBA | OBL | 38.9° | 150.0° |
| CAW | CAX | CAS | CAM | 62.7° | 105.0° |
| CAW | CAX | CAS | CBE | 73.8° | 75.1° |
| CAX | CAW | CAV | H1 | 179.9° | 180.0° |
| CAW | CAX | CAY | H4 | 179.7° | 180.0° |
| SBA | CAW | CAX | CAS | 0.3° | 0.1° |
| CAW | SBA | OBK | OBJ | 118.8° | 123.0° |
| CAW | SBA | OBK | OBL | 122.0° | 114.1° |
| CAW | SBA | OBJ | OBL | 122.4° | 114.1° |
| SBA | CAW | CAV | H1 | 0.4° | 0.3° |
| CAW | SBA | OBL | H14 | 120.4° | 180.0° |
| CAX | CAS | CAM | CAN | 66.9° | 65.3° |
| CAX | CAS | CAM | CBE | 137.2° | 179.9° |
| CAX | CAS | CAM | CAR | 113.4° | 115.0° |
| CAX | CAS | CBE | CBD | 5.2° | 0.2° |
| CAX | CAS | CBE | CBF | 176.6° | 180.0° |
| CAS | CAX | CAY | H4 | 0.4° | 0.2° |
| OBK | SBA | OBJ | OBL | 118.6° | 122.9° |
| OBK | SBA | OBL | H14 | 0.0° | 66.5° |
| CLA | CAO | CAN | CAP | 179.8° | 179.9° |
| CLA | CAO | CAN | CAM | 180.0° | 180.0° |
| CLA | CAO | CAP | O1 | 0.0° | 0.1° |
| CLA | CAO | CAP | CAQ | 179.9° | 179.8° |
| CLA | CAO | CAN | H10 | 0.0° | 0.0° |
| OBJ | SBA | OBL | H14 | 118.9° | 66.4° |
| CAO | CAN | CAM | H10 | 180.0° | 180.0° |
| CAO | CAN | CAM | CAS | 179.6° | 180.0° |
| CAO | CAN | CAM | CAR | 0.0° | 0.3° |
| CAN | CAO | CAP | O1 | 179.8° | 180.0° |
| CAN | CAO | CAP | CAQ | 0.1° | 0.1° |
| CAN | CAM | CAS | CAR | 179.7° | 179.7° |
| CAN | CAM | CAS | CBE | 155.9° | 114.7° |
| CAM | CAN | CAO | CAP | 0.2° | 0.1° |
| CAN | CAM | CAR | CAQ | 0.2° | 0.3° |
| CAN | CAM | CAR | H11 | 179.8° | 179.7° |
| CAM | CAS | CBE | CBD | 139.3° | 179.7° |
| CAM | CAS | CBE | CBF | 42.5° | 0.0° |
| CAS | CAM | CAR | CAQ | 179.8° | 180.0° |
| CAS | CAM | CAN | H10 | 0.3° | 0.0° |
| CAS | CAM | CAR | H11 | 0.2° | 0.0° |
| CBE | CAS | CAM | CAR | 23.8° | 65.0° |
| CAS | CBE | CBD | CBF | 178.2° | 179.8° |
| CAS | CBE | CBD | CBC | 179.3° | 179.7° |
| CAS | CBE | CBF | CBG | 179.4° | 180.0° |
| CAS | CBE | CBF | H6 | 0.7° | 0.0° |
| CAS | CBE | CBD | H9 | 0.7° | 0.1° |
| CAO | CAP | O1 | CAQ | 179.9° | 179.8° |
| CAO | CAP | CAQ | CAR | 0.1° | 0.2° |
| CAP | CAO | CAN | H10 | 179.8° | 179.9° |
| CAO | CAP | CAQ | H12 | 179.9° | 179.7° |
| CAO | CAP | O1 | H13 | 180.0° | 90.0° |
| CAM | CAR | CAQ | CAP | 0.3° | 0.0° |
| CAM | CAR | CAQ | H11 | 180.0° | 179.9° |
| CAR | CAM | CAN | H10 | 180.0° | 179.7° |
| CAM | CAR | CAQ | H12 | 179.8° | 179.9° |
| CBE | CBD | CBC | H9 | 180.0° | 179.8° |
| CBE | CBD | CBC | CBB | 0.7° | 0.5° |
| CBD | CBE | CBF | CBG | 1.1° | 0.2° |
| CBD | CBE | CBF | H6 | 178.9° | 179.8° |
| CBE | CBD | CBC | H8 | 179.3° | 179.8° |
| CBC | CBD | CBE | CBF | 1.1° | 0.5° |
| CBD | CBC | CBB | H8 | 180.0° | 179.8° |
| CBD | CBC | CBB | CBG | 0.2° | 0.2° |
| CBD | CBC | CBB | OBH | 180.0° | 179.7° |
| O1 | CAP | CAQ | CAR | 180.0° | 180.0° |
| O1 | CAP | CAQ | H12 | 0.0° | 0.1° |
| CAP | CAQ | CAR | H12 | 180.0° | 179.9° |
| CAP | CAQ | CAR | H11 | 179.7° | 179.9° |
| CAQ | CAP | O1 | H13 | 0.1° | 89.8° |
| CBE | CBF | CBG | H6 | 180.0° | 180.0° |
| CBE | CBF | CBG | CBB | 0.6° | 0.0° |
| CBE | CBF | CBG | CLB | 179.5° | 180.0° |
| CBF | CBE | CBD | H9 | 178.8° | 179.7° |
| CBC | CBB | CBG | CBF | 0.2° | 0.0° |
| CBC | CBB | CBG | OBH | 179.8° | 179.9° |
| CBC | CBB | CBG | CLB | 180.0° | 180.0° |
| CBB | CBC | CBD | H9 | 179.3° | 179.7° |
| CBF | CBG | CBB | CLB | 179.8° | 180.0° |
| CBF | CBG | CBB | OBH | 180.0° | 180.0° |
| CBB | CBG | CBF | H6 | 179.4° | 179.9° |
| CBG | CBB | CBC | H8 | 179.8° | 180.0° |
| OBH | CBB | CBG | CLB | 0.2° | 0.1° |
| OBH | CBB | CBC | H8 | 0.0° | 0.1° |
| CLB | CBG | CBF | H6 | 0.5° | 0.1° |
| H1 | CAV | CAU | H2 | 0.2° | 0.0° |
| H2 | CAU | CAZ | H3 | 0.4° | 0.0° |
| H3 | CAZ | CAY | H4 | 0.4° | 0.0° |
| H8 | CBC | CBD | H9 | 0.7° | 0.0° |
| H11 | CAR | CAQ | H12 | 0.2° | 0.0° |
