0RR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | CAS | doub | 1.21Å | 1.25Å | |
| CAS | CAO | sing | 1.51Å | 1.55Å | |
| CAS | OAA | sing | 1.34Å | 1.27Å | |
| CAO | CAP | sing | 1.53Å | 1.55Å | |
| CLG | CAU | sing | 1.74Å | 1.78Å | |
| CAQ | NBF | sing | 1.47Å | 1.54Å | |
| CAQ | CAW | sing | 1.51Å | 1.42Å | |
| CAM | CAL | doub | 1.38Å | 1.38Å | Aromatic |
| CAM | CBD | sing | 1.39Å | 1.33Å | Aromatic |
| CAL | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| NBF | CBD | sing | 1.39Å | 1.33Å | |
| NBF | CAY | sing | 1.34Å | 1.34Å | |
| CBD | CBC | doub | 1.40Å | 1.36Å | Aromatic |
| CAT | CLF | sing | 1.74Å | 1.71Å | |
| CAT | CAN | doub | 1.38Å | 1.40Å | Aromatic |
| CAY | OAC | doub | 1.22Å | 1.23Å | |
| CAY | CBB | sing | 1.48Å | 1.35Å | |
| CBC | CAN | sing | 1.39Å | 1.35Å | Aromatic |
| CBC | CBB | sing | 1.48Å | 1.35Å | |
| CBB | CBA | doub | 1.38Å | 1.37Å | |
| SAR | CBA | sing | 1.77Å | 1.73Å | |
| SAR | CAZ | sing | 1.77Å | 1.66Å | |
| CBA | CAX | sing | 1.48Å | 1.37Å | |
| CAX | OAB | doub | 1.22Å | 1.24Å | |
| CAX | NBE | sing | 1.32Å | 1.35Å | |
| CAZ | NBE | sing | 1.34Å | 1.35Å | |
| CAZ | SAE | doub | 1.71Å | 1.74Å | |
| NBE | CAP | sing | 1.46Å | 1.48Å | |
| CAW | CAU | doub | 1.38Å | 1.41Å | Aromatic |
| CAW | CAV | sing | 1.38Å | 1.40Å | Aromatic |
| CAU | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CLH | CAV | sing | 1.74Å | 1.74Å | |
| CAV | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| OAA | H1 | sing | 0.97Å | 0.95Å | |
| CAO | H2 | sing | 1.09Å | 1.10Å | |
| CAO | H3 | sing | 1.09Å | 1.10Å | |
| CAP | H4 | sing | 1.09Å | 1.10Å | |
| CAP | H5 | sing | 1.09Å | 1.10Å | |
| CAN | H6 | sing | 1.08Å | 1.08Å | |
| CAL | H7 | sing | 1.08Å | 1.08Å | |
| CAM | H8 | sing | 1.08Å | 1.08Å | |
| CAQ | H9 | sing | 1.09Å | 1.10Å | |
| CAQ | H10 | sing | 1.09Å | 1.10Å | |
| CAJ | H11 | sing | 1.08Å | 1.08Å | |
| CAI | H12 | sing | 1.08Å | 1.08Å | |
| CAK | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAD | CAS | CAO | 113.5° | 120.0° |
| OAD | CAS | OAA | 125.8° | 120.0° |
| CAO | CAS | OAA | 120.6° | 120.0° |
| CAS | CAO | CAP | 118.3° | 109.5° |
| CAS | CAO | H2 | 107.2° | 109.5° |
| CAS | CAO | H3 | 107.2° | 109.5° |
| CAS | OAA | H1 | 109.5° | 117.0° |
| CAO | CAP | NBE | 102.0° | 109.5° |
| CAP | CAO | H2 | 107.2° | 109.4° |
| CAP | CAO | H3 | 107.2° | 109.4° |
| CAO | CAP | H4 | 111.3° | 109.5° |
| CAO | CAP | H5 | 111.3° | 109.5° |
| CLG | CAU | CAW | 123.0° | 120.0° |
| CLG | CAU | CAJ | 117.3° | 120.1° |
| NBF | CAQ | CAW | 110.8° | 109.4° |
| CAQ | NBF | CBD | 121.4° | 124.3° |
| CAQ | NBF | CAY | 133.2° | 124.3° |
| NBF | CAQ | H9 | 109.2° | 109.5° |
| NBF | CAQ | H10 | 109.1° | 109.5° |
| CAQ | CAW | CAU | 123.3° | 120.0° |
| CAQ | CAW | CAV | 118.1° | 120.0° |
| CAW | CAQ | H9 | 109.2° | 109.5° |
| CAW | CAQ | H10 | 109.1° | 109.5° |
| CAL | CAM | CBD | 121.3° | 120.2° |
| CAM | CAL | CAT | 117.4° | 120.6° |
| CAM | CAL | H7 | 121.3° | 119.7° |
| CAL | CAM | H8 | 119.4° | 119.9° |
| CAM | CBD | NBF | 127.2° | 131.6° |
| CAM | CBD | CBC | 122.2° | 119.0° |
| CBD | CAM | H8 | 119.3° | 119.9° |
| CAL | CAT | CLF | 116.2° | 119.9° |
| CAL | CAT | CAN | 120.1° | 120.1° |
| CAT | CAL | H7 | 121.3° | 119.7° |
| CBD | NBF | CAY | 105.5° | 111.4° |
| NBF | CBD | CBC | 110.7° | 109.3° |
| NBF | CAY | OAC | 123.9° | 126.1° |
| NBF | CAY | CBB | 110.8° | 107.9° |
| CBD | CBC | CAN | 119.2° | 120.4° |
| CBD | CBC | CBB | 106.4° | 106.4° |
| CLF | CAT | CAN | 123.7° | 120.0° |
| CAT | CAN | CBC | 119.8° | 119.7° |
| CAT | CAN | H6 | 120.1° | 120.2° |
| OAC | CAY | CBB | 125.3° | 126.0° |
| CAY | CBB | CBC | 106.6° | 105.0° |
| CAY | CBB | CBA | 123.4° | 127.5° |
| CAN | CBC | CBB | 134.4° | 133.2° |
| CBC | CAN | H6 | 120.1° | 120.1° |
| CBC | CBB | CBA | 129.8° | 127.5° |
| CBB | CBA | SAR | 122.6° | 128.0° |
| CBB | CBA | CAX | 131.3° | 128.0° |
| CBA | SAR | CAZ | 94.3° | 94.7° |
| SAR | CBA | CAX | 105.9° | 104.0° |
| SAR | CAZ | NBE | 110.5° | 107.0° |
| SAR | CAZ | SAE | 123.6° | 126.5° |
| CBA | CAX | OAB | 125.9° | 122.7° |
| CBA | CAX | NBE | 115.6° | 114.7° |
| OAB | CAX | NBE | 118.4° | 122.7° |
| CAX | NBE | CAZ | 113.6° | 119.6° |
| CAX | NBE | CAP | 117.5° | 120.2° |
| NBE | CAZ | SAE | 126.0° | 126.5° |
| CAZ | NBE | CAP | 128.8° | 120.2° |
| NBE | CAP | H4 | 111.3° | 109.5° |
| NBE | CAP | H5 | 111.3° | 109.5° |
| CAU | CAW | CAV | 118.6° | 120.0° |
| CAW | CAU | CAJ | 119.7° | 119.9° |
| CAW | CAV | CLH | 119.5° | 120.0° |
| CAW | CAV | CAK | 120.8° | 119.9° |
| CAU | CAJ | CAI | 121.2° | 120.1° |
| CAU | CAJ | H11 | 119.4° | 120.0° |
| CLH | CAV | CAK | 119.7° | 120.1° |
| CAV | CAK | CAI | 120.7° | 120.0° |
| CAV | CAK | H13 | 119.6° | 120.0° |
| CAJ | CAI | CAK | 119.0° | 120.0° |
| CAI | CAJ | H11 | 119.4° | 120.0° |
| CAJ | CAI | H12 | 120.5° | 120.0° |
| CAK | CAI | H12 | 120.5° | 120.0° |
| CAI | CAK | H13 | 119.6° | 120.0° |
| H2 | CAO | H3 | 109.5° | 109.5° |
| H4 | CAP | H5 | 109.5° | 109.4° |
| H9 | CAQ | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAD | CAS | CAO | OAA | 179.7° | 179.9° |
| OAD | CAS | CAO | CAP | 139.3° | 0.0° |
| OAD | CAS | OAA | H1 | 0.0° | 0.1° |
| OAD | CAS | CAO | H2 | 18.0° | 120.0° |
| OAD | CAS | CAO | H3 | 99.4° | 120.0° |
| CAS | CAO | CAP | H2 | 121.3° | 120.0° |
| CAS | CAO | CAP | H3 | 121.3° | 120.1° |
| CAS | CAO | CAP | NBE | 177.5° | 180.0° |
| CAO | CAS | OAA | H1 | 179.7° | 180.0° |
| CAS | CAO | H2 | H3 | 116.0° | 120.1° |
| CAS | CAO | CAP | H4 | 63.7° | 60.0° |
| CAS | CAO | CAP | H5 | 58.7° | 59.9° |
| OAA | CAS | CAO | CAP | 41.0° | 180.0° |
| OAA | CAS | CAO | H2 | 162.2° | 60.1° |
| OAA | CAS | CAO | H3 | 80.3° | 60.0° |
| CAO | CAP | NBE | CAX | 81.3° | 90.0° |
| CAO | CAP | NBE | CAZ | 94.3° | 90.2° |
| CAO | CAP | NBE | H4 | 118.8° | 120.0° |
| CAO | CAP | NBE | H5 | 118.8° | 120.0° |
| CAP | CAO | H2 | H3 | 116.0° | 119.9° |
| CAO | CAP | H4 | H5 | 123.5° | 120.0° |
| CLG | CAU | CAW | CAQ | 0.5° | 0.1° |
| CLG | CAU | CAW | CAJ | 179.9° | 180.0° |
| CLG | CAU | CAW | CAV | 179.6° | 179.7° |
| CLG | CAU | CAJ | CAI | 179.9° | 180.0° |
| CLG | CAU | CAJ | H11 | 0.1° | 0.0° |
| NBF | CAQ | CAW | H9 | 120.2° | 120.0° |
| NBF | CAQ | CAW | H10 | 120.2° | 120.0° |
| CAQ | NBF | CBD | CAM | 1.0° | 0.0° |
| CAQ | NBF | CBD | CAY | 179.2° | 179.8° |
| CAQ | NBF | CBD | CBC | 179.3° | 179.8° |
| CAQ | NBF | CAY | OAC | 0.9° | 0.0° |
| CAQ | NBF | CAY | CBB | 178.1° | 180.0° |
| NBF | CAQ | CAW | CAU | 100.3° | 91.9° |
| NBF | CAQ | CAW | CAV | 79.5° | 88.4° |
| NBF | CAQ | H9 | H10 | 119.4° | 120.0° |
| CAW | CAQ | NBF | CBD | 70.6° | 98.4° |
| CAW | CAQ | NBF | CAY | 108.3° | 81.9° |
| CAQ | CAW | CAU | CAV | 179.8° | 179.7° |
| CAQ | CAW | CAU | CAJ | 179.4° | 180.0° |
| CAQ | CAW | CAV | CLH | 0.4° | 0.0° |
| CAQ | CAW | CAV | CAK | 179.2° | 179.8° |
| CAW | CAQ | H9 | H10 | 119.4° | 120.0° |
| CAL | CAM | CBD | H8 | 180.0° | 180.0° |
| CAM | CAL | CAT | H7 | 180.0° | 179.9° |
| CAL | CAM | CBD | NBF | 179.7° | 179.8° |
| CAL | CAM | CBD | CBC | 0.1° | 0.0° |
| CAM | CAL | CAT | CLF | 179.5° | 180.0° |
| CAM | CAL | CAT | CAN | 0.1° | 0.0° |
| CBD | CAM | CAL | CAT | 0.2° | 0.0° |
| CAM | CBD | NBF | CBC | 179.7° | 179.8° |
| CAM | CBD | NBF | CAY | 179.8° | 179.8° |
| CAM | CBD | CBC | CAN | 0.0° | 0.0° |
| CAM | CBD | CBC | CBB | 179.3° | 180.0° |
| CBD | CAM | CAL | H7 | 179.8° | 180.0° |
| CAL | CAT | CLF | CAN | 179.6° | 180.0° |
| CAL | CAT | CAN | CBC | 0.0° | 0.1° |
| CAL | CAT | CAN | H6 | 180.0° | 180.0° |
| CAT | CAL | CAM | H8 | 179.8° | 180.0° |
| CBD | NBF | CAY | OAC | 179.9° | 179.8° |
| CBD | NBF | CAY | CBB | 0.9° | 0.2° |
| NBF | CBD | CBC | CAN | 179.7° | 179.8° |
| NBF | CBD | CBC | CBB | 1.0° | 0.2° |
| NBF | CBD | CAM | H8 | 0.3° | 0.1° |
| CBD | NBF | CAQ | H9 | 49.6° | 141.7° |
| CBD | NBF | CAQ | H10 | 169.2° | 21.6° |
| CAY | NBF | CBD | CBC | 0.1° | 0.0° |
| NBF | CAY | OAC | CBB | 178.9° | 180.0° |
| NBF | CAY | CBB | CBC | 1.6° | 0.3° |
| NBF | CAY | CBB | CBA | 177.4° | 180.0° |
| CAY | NBF | CAQ | H9 | 131.4° | 38.1° |
| CAY | NBF | CAQ | H10 | 11.8° | 158.1° |
| CBD | CBC | CAN | CAT | 0.1° | 0.1° |
| CBD | CBC | CBB | CAY | 1.5° | 0.3° |
| CBD | CBC | CAN | CBB | 179.1° | 180.0° |
| CBD | CBC | CBB | CBA | 177.0° | 180.0° |
| CBD | CBC | CAN | H6 | 179.9° | 180.0° |
| CBC | CBD | CAM | H8 | 179.9° | 180.0° |
| CLF | CAT | CAN | CBC | 179.6° | 180.0° |
| CLF | CAT | CAN | H6 | 0.4° | 0.0° |
| CLF | CAT | CAL | H7 | 0.5° | 0.0° |
| CAT | CAN | CBC | H6 | 180.0° | 180.0° |
| CAT | CAN | CBC | CBB | 179.0° | 179.9° |
| CAN | CAT | CAL | H7 | 179.8° | 179.9° |
| OAC | CAY | CBB | CBC | 179.4° | 179.7° |
| OAC | CAY | CBB | CBA | 3.6° | 0.1° |
| CAY | CBB | CBC | CAN | 179.3° | 179.7° |
| CAY | CBB | CBC | CBA | 175.5° | 179.7° |
| CAY | CBB | CBA | SAR | 0.4° | 9.3° |
| CAY | CBB | CBA | CAX | 175.2° | 170.7° |
| CAN | CBC | CBB | CBA | 3.8° | 0.0° |
| CBC | CBB | CBA | SAR | 174.4° | 170.3° |
| CBC | CBB | CBA | CAX | 0.4° | 9.7° |
| CBB | CBC | CAN | H6 | 1.0° | 0.0° |
| CBB | CBA | SAR | CAX | 175.9° | 180.0° |
| CBB | CBA | SAR | CAZ | 176.9° | 180.0° |
| CBB | CBA | CAX | OAB | 5.3° | 0.1° |
| CBB | CBA | CAX | NBE | 177.7° | 179.9° |
| SAR | CBA | CAX | OAB | 179.3° | 179.9° |
| SAR | CBA | CAX | NBE | 2.3° | 0.1° |
| CBA | SAR | CAZ | NBE | 0.5° | 0.1° |
| CBA | SAR | CAZ | SAE | 179.3° | 179.9° |
| CAZ | SAR | CBA | CAX | 1.0° | 0.0° |
| SAR | CAZ | NBE | CAX | 1.9° | 0.3° |
| SAR | CAZ | NBE | SAE | 178.8° | 180.0° |
| SAR | CAZ | NBE | CAP | 177.5° | 180.0° |
| CBA | CAX | OAB | NBE | 176.9° | 180.0° |
| CBA | CAX | NBE | CAZ | 2.9° | 0.3° |
| CBA | CAX | NBE | CAP | 179.0° | 180.0° |
| OAB | CAX | NBE | CAZ | 179.9° | 179.7° |
| OAB | CAX | NBE | CAP | 3.7° | 0.0° |
| CAX | NBE | CAZ | CAP | 175.7° | 179.8° |
| CAX | NBE | CAZ | SAE | 179.3° | 179.7° |
| CAX | NBE | CAP | H4 | 159.9° | 30.0° |
| CAX | NBE | CAP | H5 | 37.5° | 150.0° |
| CAZ | NBE | CAP | H4 | 24.6° | 149.7° |
| CAZ | NBE | CAP | H5 | 147.0° | 29.8° |
| SAE | CAZ | NBE | CAP | 3.7° | 0.0° |
| NBE | CAP | CAO | H2 | 56.2° | 60.0° |
| NBE | CAP | CAO | H3 | 61.3° | 60.0° |
| NBE | CAP | H4 | H5 | 123.5° | 120.0° |
| CAU | CAW | CAV | CLH | 179.7° | 179.7° |
| CAU | CAW | CAV | CAK | 0.6° | 0.6° |
| CAW | CAU | CAJ | CAI | 0.2° | 0.1° |
| CAU | CAW | CAQ | H9 | 19.9° | 28.0° |
| CAU | CAW | CAQ | H10 | 139.5° | 148.1° |
| CAW | CAU | CAJ | H11 | 179.8° | 180.0° |
| CAV | CAW | CAU | CAJ | 0.5° | 0.3° |
| CAW | CAV | CLH | CAK | 179.7° | 179.7° |
| CAW | CAV | CAK | CAI | 0.5° | 0.5° |
| CAV | CAW | CAQ | H9 | 160.2° | 151.6° |
| CAV | CAW | CAQ | H10 | 40.6° | 31.6° |
| CAW | CAV | CAK | H13 | 179.5° | 179.7° |
| CAU | CAJ | CAI | H11 | 180.0° | 180.0° |
| CAU | CAJ | CAI | CAK | 0.0° | 0.1° |
| CAU | CAJ | CAI | H12 | 179.9° | 180.0° |
| CLH | CAV | CAK | CAI | 179.8° | 179.7° |
| CLH | CAV | CAK | H13 | 0.2° | 0.1° |
| CAV | CAK | CAI | CAJ | 0.2° | 0.3° |
| CAV | CAK | CAI | H13 | 180.0° | 179.8° |
| CAV | CAK | CAI | H12 | 179.8° | 179.7° |
| CAJ | CAI | CAK | H12 | 180.0° | 180.0° |
| CAJ | CAI | CAK | H13 | 179.8° | 179.9° |
| CAK | CAI | CAJ | H11 | 179.9° | 180.0° |
| H2 | CAO | CAP | H4 | 175.0° | 180.0° |
| H2 | CAO | CAP | H5 | 62.6° | 60.0° |
| H3 | CAO | CAP | H4 | 57.5° | 60.1° |
| H3 | CAO | CAP | H5 | 179.9° | 180.0° |
| H7 | CAL | CAM | H8 | 0.2° | 0.0° |
| H11 | CAJ | CAI | H12 | 0.1° | 0.0° |
| H12 | CAI | CAK | H13 | 0.2° | 0.0° |
