ROA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAU | CAV | doub | 1.38Å | 1.40Å | Aromatic |
| CAU | CAS | sing | 1.38Å | 1.39Å | Aromatic |
| CAU | HAU | sing | 1.08Å | 1.08Å | |
| CAV | OAY | sing | 1.36Å | 1.37Å | |
| CAV | CAW | sing | 1.39Å | 1.40Å | Aromatic |
| OAY | HOAY | sing | 0.97Å | 0.95Å | |
| CAW | OAZ | sing | 1.36Å | 1.38Å | |
| CAW | CAX | doub | 1.38Å | 1.41Å | Aromatic |
| OAZ | HOAZ | sing | 0.97Å | 0.95Å | |
| CAX | CAT | sing | 1.38Å | 1.40Å | Aromatic |
| CAX | HAX | sing | 1.08Å | 1.08Å | |
| CAT | CAS | doub | 1.38Å | 1.42Å | Aromatic |
| CAT | HAT | sing | 1.08Å | 1.08Å | |
| CAS | CAO | sing | 1.51Å | 1.42Å | |
| CAO | CAN | sing | 1.53Å | 1.53Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| CAN | CAP | sing | 1.51Å | 1.55Å | |
| CAN | OAM | sing | 1.43Å | 1.43Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAP | OAR | doub | 1.21Å | 1.26Å | |
| CAP | OAQ | sing | 1.34Å | 1.26Å | |
| OAQ | H18 | sing | 0.97Å | 0.95Å | |
| OAM | CAK | sing | 1.35Å | 1.37Å | |
| CAK | OAL | doub | 1.22Å | 1.24Å | |
| CAK | CAJ | sing | 1.42Å | 1.49Å | |
| CAJ | CAI | doub | 1.35Å | 1.50Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAI | CAC | sing | 1.47Å | 1.37Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAC | CAD | doub | 1.40Å | 1.36Å | Aromatic |
| CAC | CAA | sing | 1.40Å | 1.41Å | Aromatic |
| CAD | CAE | sing | 1.38Å | 1.38Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | OAG | sing | 1.36Å | 1.37Å | |
| CAE | CAF | doub | 1.40Å | 1.42Å | Aromatic |
| OAG | HOAG | sing | 0.97Å | 0.95Å | |
| CAF | OAH | sing | 1.36Å | 1.36Å | |
| CAF | CAB | sing | 1.39Å | 1.41Å | Aromatic |
| OAH | HOAH | sing | 0.97Å | 0.95Å | |
| CAB | CAA | doub | 1.38Å | 1.40Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAV | CAU | CAS | 119.6° | 120.0° |
| CAV | CAU | HAU | 120.2° | 120.0° |
| CAU | CAV | OAY | 120.8° | 120.0° |
| CAU | CAV | CAW | 121.5° | 119.9° |
| CAS | CAU | HAU | 120.2° | 120.0° |
| CAU | CAS | CAT | 118.6° | 120.1° |
| CAU | CAS | CAO | 117.9° | 119.9° |
| OAY | CAV | CAW | 117.7° | 120.1° |
| CAV | OAY | HOAY | 109.5° | 114.0° |
| CAV | CAW | OAZ | 116.2° | 120.1° |
| CAV | CAW | CAX | 119.9° | 119.9° |
| OAZ | CAW | CAX | 124.0° | 120.1° |
| CAW | OAZ | HOAZ | 109.5° | 114.0° |
| CAW | CAX | CAT | 117.9° | 120.0° |
| CAW | CAX | HAX | 121.1° | 120.0° |
| CAT | CAX | HAX | 121.0° | 120.0° |
| CAX | CAT | CAS | 122.4° | 120.1° |
| CAX | CAT | HAT | 118.8° | 119.9° |
| CAS | CAT | HAT | 118.8° | 119.9° |
| CAT | CAS | CAO | 123.5° | 119.9° |
| CAS | CAO | CAN | 114.7° | 109.4° |
| CAS | CAO | HAO | 108.2° | 109.5° |
| CAS | CAO | HAOA | 108.2° | 109.5° |
| CAN | CAO | HAO | 108.1° | 109.5° |
| CAN | CAO | HAOA | 108.2° | 109.5° |
| CAO | CAN | CAP | 113.5° | 109.5° |
| CAO | CAN | OAM | 108.6° | 109.5° |
| CAO | CAN | HAN | 108.5° | 109.5° |
| HAO | CAO | HAOA | 109.5° | 109.5° |
| CAP | CAN | OAM | 108.1° | 109.5° |
| CAP | CAN | HAN | 108.2° | 109.5° |
| CAN | CAP | OAR | 115.0° | 120.0° |
| CAN | CAP | OAQ | 119.1° | 120.0° |
| OAM | CAN | HAN | 109.9° | 109.5° |
| CAN | OAM | CAK | 117.6° | 117.0° |
| OAR | CAP | OAQ | 125.6° | 120.0° |
| CAP | OAQ | H18 | 109.5° | 117.0° |
| OAM | CAK | OAL | 129.0° | 120.0° |
| OAM | CAK | CAJ | 111.3° | 120.0° |
| OAL | CAK | CAJ | 119.7° | 120.0° |
| CAK | CAJ | CAI | 114.4° | 120.0° |
| CAK | CAJ | HAJ | 122.8° | 120.0° |
| CAI | CAJ | HAJ | 122.8° | 120.0° |
| CAJ | CAI | CAC | 108.8° | 120.0° |
| CAJ | CAI | HAI | 125.6° | 120.0° |
| CAC | CAI | HAI | 125.6° | 120.0° |
| CAI | CAC | CAD | 114.7° | 120.1° |
| CAI | CAC | CAA | 122.0° | 120.1° |
| CAD | CAC | CAA | 123.3° | 119.8° |
| CAC | CAD | CAE | 117.6° | 119.8° |
| CAC | CAD | HAD | 121.2° | 120.0° |
| CAC | CAA | CAB | 120.3° | 120.0° |
| CAC | CAA | HAA | 119.8° | 120.0° |
| CAE | CAD | HAD | 121.2° | 120.1° |
| CAD | CAE | OAG | 117.4° | 120.0° |
| CAD | CAE | CAF | 120.8° | 120.0° |
| OAG | CAE | CAF | 121.8° | 120.0° |
| CAE | OAG | HOAG | 109.5° | 114.0° |
| CAE | CAF | OAH | 117.9° | 119.9° |
| CAE | CAF | CAB | 121.6° | 120.2° |
| OAH | CAF | CAB | 120.5° | 119.9° |
| CAF | OAH | HOAH | 109.5° | 114.0° |
| CAF | CAB | CAA | 116.4° | 120.2° |
| CAF | CAB | HAB | 121.8° | 119.9° |
| CAA | CAB | HAB | 121.8° | 119.9° |
| CAB | CAA | HAA | 119.8° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAV | CAU | CAS | HAU | 180.0° | 179.7° |
| CAU | CAV | OAY | CAW | 179.1° | 180.0° |
| CAU | CAV | OAY | HOAY | 180.0° | 90.0° |
| CAU | CAV | CAW | OAZ | 179.5° | 180.0° |
| CAU | CAV | CAW | CAX | 0.4° | 0.0° |
| CAV | CAU | CAS | CAT | 0.5° | 0.0° |
| CAV | CAU | CAS | CAO | 178.6° | 180.0° |
| CAS | CAU | CAV | OAY | 179.2° | 180.0° |
| CAS | CAU | CAV | CAW | 0.2° | 0.0° |
| CAU | CAS | CAT | CAX | 1.1° | 0.0° |
| CAU | CAS | CAT | CAO | 178.0° | 180.0° |
| CAU | CAS | CAT | HAT | 178.9° | 179.9° |
| CAU | CAS | CAO | CAN | 100.3° | 90.0° |
| CAU | CAS | CAO | HAO | 138.9° | 150.0° |
| CAU | CAS | CAO | HAOA | 20.4° | 30.0° |
| HAU | CAU | CAV | OAY | 0.8° | 0.3° |
| HAU | CAU | CAV | CAW | 179.8° | 179.7° |
| HAU | CAU | CAS | CAT | 179.5° | 179.7° |
| HAU | CAU | CAS | CAO | 1.3° | 0.2° |
| OAY | CAV | CAW | OAZ | 0.4° | 0.0° |
| OAY | CAV | CAW | CAX | 179.4° | 180.0° |
| CAW | CAV | OAY | HOAY | 0.9° | 90.0° |
| CAV | CAW | OAZ | CAX | 179.8° | 180.0° |
| CAV | CAW | OAZ | HOAZ | 180.0° | 90.0° |
| CAV | CAW | CAX | CAT | 0.9° | 0.0° |
| CAV | CAW | CAX | HAX | 179.1° | 180.0° |
| OAZ | CAW | CAX | CAT | 178.9° | 180.0° |
| OAZ | CAW | CAX | HAX | 1.1° | 0.0° |
| CAX | CAW | OAZ | HOAZ | 0.2° | 90.0° |
| CAW | CAX | CAT | HAX | 180.0° | 179.9° |
| CAW | CAX | CAT | CAS | 1.2° | 0.0° |
| CAW | CAX | CAT | HAT | 178.7° | 179.9° |
| CAX | CAT | CAS | HAT | 180.0° | 180.0° |
| CAX | CAT | CAS | CAO | 179.1° | 180.0° |
| HAX | CAX | CAT | CAS | 178.7° | 180.0° |
| HAX | CAX | CAT | HAT | 1.3° | 0.0° |
| CAT | CAS | CAO | CAN | 81.6° | 90.0° |
| CAT | CAS | CAO | HAO | 39.1° | 30.0° |
| CAT | CAS | CAO | HAOA | 157.6° | 150.0° |
| HAT | CAT | CAS | CAO | 0.9° | 0.0° |
| CAS | CAO | CAN | HAO | 120.8° | 120.0° |
| CAS | CAO | CAN | HAOA | 120.8° | 120.0° |
| CAS | CAO | HAO | HAOA | 117.6° | 120.0° |
| CAS | CAO | CAN | CAP | 167.3° | 175.0° |
| CAS | CAO | CAN | OAM | 72.5° | 65.0° |
| CAS | CAO | CAN | HAN | 46.9° | 55.0° |
| CAN | CAO | HAO | HAOA | 117.6° | 120.0° |
| CAO | CAN | CAP | OAM | 120.5° | 120.0° |
| CAO | CAN | CAP | HAN | 120.6° | 120.0° |
| CAO | CAN | OAM | HAN | 118.6° | 120.0° |
| CAO | CAN | CAP | OAR | 133.2° | 115.0° |
| CAO | CAN | CAP | OAQ | 52.9° | 65.0° |
| CAO | CAN | OAM | CAK | 178.3° | 150.0° |
| HAO | CAO | CAN | CAP | 72.0° | 65.0° |
| HAO | CAO | CAN | OAM | 48.2° | 55.0° |
| HAO | CAO | CAN | HAN | 167.6° | 175.0° |
| HAOA | CAO | CAN | CAP | 46.5° | 55.0° |
| HAOA | CAO | CAN | OAM | 166.7° | 175.0° |
| HAOA | CAO | CAN | HAN | 73.9° | 65.0° |
| CAP | CAN | OAM | HAN | 117.9° | 120.0° |
| CAN | CAP | OAR | OAQ | 173.5° | 179.9° |
| CAN | CAP | OAQ | H18 | 173.2° | 180.0° |
| CAP | CAN | OAM | CAK | 58.2° | 90.0° |
| OAM | CAN | CAP | OAR | 106.3° | 5.0° |
| OAM | CAN | CAP | OAQ | 67.6° | 175.0° |
| CAN | OAM | CAK | OAL | 0.3° | 0.0° |
| CAN | OAM | CAK | CAJ | 179.7° | 180.0° |
| HAN | CAN | CAP | OAR | 12.6° | 125.0° |
| HAN | CAN | CAP | OAQ | 173.5° | 55.0° |
| HAN | CAN | OAM | CAK | 59.7° | 30.0° |
| OAR | CAP | OAQ | H18 | 0.0° | 0.1° |
| OAM | CAK | OAL | CAJ | 179.4° | 180.0° |
| OAM | CAK | CAJ | CAI | 177.8° | 180.0° |
| OAM | CAK | CAJ | HAJ | 2.2° | 0.0° |
| OAL | CAK | CAJ | CAI | 2.7° | 0.0° |
| OAL | CAK | CAJ | HAJ | 177.3° | 180.0° |
| CAK | CAJ | CAI | HAJ | 180.0° | 180.0° |
| CAK | CAJ | CAI | CAC | 179.0° | 180.0° |
| CAK | CAJ | CAI | HAI | 1.0° | 0.0° |
| CAJ | CAI | CAC | HAI | 180.0° | 180.0° |
| CAJ | CAI | CAC | CAD | 132.8° | 180.0° |
| CAJ | CAI | CAC | CAA | 45.9° | 0.3° |
| HAJ | CAJ | CAI | CAC | 1.0° | 0.0° |
| HAJ | CAJ | CAI | HAI | 179.0° | 180.0° |
| CAI | CAC | CAD | CAA | 178.6° | 179.7° |
| CAI | CAC | CAD | CAE | 178.3° | 180.0° |
| CAI | CAC | CAD | HAD | 1.7° | 0.1° |
| CAI | CAC | CAA | CAB | 178.1° | 179.8° |
| CAI | CAC | CAA | HAA | 1.9° | 0.0° |
| HAI | CAI | CAC | CAD | 47.2° | 0.0° |
| HAI | CAI | CAC | CAA | 134.1° | 179.8° |
| CAC | CAD | CAE | HAD | 180.0° | 179.9° |
| CAC | CAD | CAE | OAG | 178.9° | 180.0° |
| CAC | CAD | CAE | CAF | 0.1° | 0.0° |
| CAD | CAC | CAA | CAB | 0.4° | 0.5° |
| CAD | CAC | CAA | HAA | 179.5° | 179.7° |
| CAA | CAC | CAD | CAE | 0.3° | 0.3° |
| CAA | CAC | CAD | HAD | 179.6° | 179.8° |
| CAC | CAA | CAB | CAF | 0.1° | 0.4° |
| CAC | CAA | CAB | HAA | 180.0° | 179.8° |
| CAC | CAA | CAB | HAB | 179.9° | 179.8° |
| CAD | CAE | OAG | CAF | 178.8° | 180.0° |
| CAD | CAE | OAG | HOAG | 180.0° | 90.0° |
| CAD | CAE | CAF | OAH | 179.8° | 179.9° |
| CAD | CAE | CAF | CAB | 0.4° | 0.0° |
| HAD | CAD | CAE | OAG | 1.2° | 0.1° |
| HAD | CAD | CAE | CAF | 179.9° | 180.0° |
| OAG | CAE | CAF | OAH | 1.5° | 0.1° |
| OAG | CAE | CAF | CAB | 179.2° | 180.0° |
| CAF | CAE | OAG | HOAG | 1.2° | 90.0° |
| CAE | CAF | OAH | CAB | 179.4° | 179.9° |
| CAE | CAF | OAH | HOAH | 180.0° | 90.0° |
| CAE | CAF | CAB | CAA | 0.3° | 0.2° |
| CAE | CAF | CAB | HAB | 179.7° | 180.0° |
| OAH | CAF | CAB | CAA | 179.6° | 179.7° |
| OAH | CAF | CAB | HAB | 0.4° | 0.1° |
| CAB | CAF | OAH | HOAH | 0.6° | 89.9° |
| CAF | CAB | CAA | HAB | 180.0° | 179.8° |
| CAF | CAB | CAA | HAA | 179.9° | 179.8° |
| HAB | CAB | CAA | HAA | 0.1° | 0.1° |
