R3X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAA | sing | 1.38Å | 1.33Å | Aromatic |
| CAB | CAC | doub | 1.40Å | 1.51Å | Aromatic |
| CAA | CAF | doub | 1.39Å | 1.49Å | Aromatic |
| CAF | OAP | sing | 1.36Å | 1.41Å | |
| CAF | CAE | sing | 1.39Å | 1.33Å | Aromatic |
| CAE | CAD | doub | 1.38Å | 1.50Å | Aromatic |
| CAD | CAC | sing | 1.40Å | 1.34Å | Aromatic |
| CAC | CAG | sing | 1.47Å | 1.49Å | |
| CAG | CAH | doub | 1.34Å | 1.48Å | |
| CAH | CAI | sing | 1.47Å | 1.52Å | |
| CAI | CAN | sing | 1.40Å | 1.38Å | Aromatic |
| CAI | CAJ | doub | 1.40Å | 1.35Å | Aromatic |
| CAN | CAM | doub | 1.38Å | 1.41Å | Aromatic |
| CAJ | CAK | sing | 1.38Å | 1.36Å | Aromatic |
| CAK | OAO | sing | 1.36Å | 1.41Å | |
| CAK | CAL | doub | 1.39Å | 1.37Å | Aromatic |
| CAL | CAM | sing | 1.39Å | 1.38Å | Aromatic |
| CAM | O1 | sing | 1.36Å | 1.39Å | |
| O1 | C1 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.46Å | |
| C1 | O5 | sing | 1.43Å | 1.38Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | O2 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | O3 | sing | 1.43Å | 1.39Å | |
| C4 | C5 | sing | 1.53Å | 1.49Å | |
| C4 | O4 | sing | 1.43Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.41Å | |
| C6 | O6A | sing | 1.34Å | 1.28Å | |
| C6 | O6B | doub | 1.21Å | 1.24Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| OAP | HAP | sing | 0.97Å | 0.95Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| OAO | HAO | sing | 0.97Å | 0.95Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O2 | HA | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O3 | HB | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O4 | HC | sing | 0.97Å | 0.95Å | |
| O6A | H6A | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAB | CAC | 121.1° | 119.9° |
| CAB | CAA | CAF | 120.1° | 120.1° |
| CAA | CAB | HAB | 119.4° | 120.1° |
| CAB | CAA | HAA | 120.0° | 120.0° |
| CAB | CAC | CAD | 118.5° | 119.8° |
| CAB | CAC | CAG | 116.8° | 120.1° |
| CAC | CAB | HAB | 119.5° | 120.0° |
| CAA | CAF | OAP | 119.7° | 119.9° |
| CAA | CAF | CAE | 119.3° | 120.2° |
| CAF | CAA | HAA | 120.0° | 120.0° |
| OAP | CAF | CAE | 121.0° | 119.9° |
| CAF | OAP | HAP | 109.5° | 114.0° |
| CAF | CAE | CAD | 121.0° | 120.1° |
| CAF | CAE | HAE | 119.5° | 119.9° |
| CAE | CAD | CAC | 119.9° | 119.9° |
| CAD | CAE | HAE | 119.5° | 119.9° |
| CAE | CAD | HAD | 120.0° | 120.1° |
| CAD | CAC | CAG | 124.7° | 120.1° |
| CAC | CAD | HAD | 120.0° | 120.0° |
| CAC | CAG | CAH | 115.8° | 120.0° |
| CAC | CAG | HAG | 122.1° | 120.0° |
| CAG | CAH | CAI | 121.2° | 120.0° |
| CAH | CAG | HAG | 122.1° | 120.0° |
| CAG | CAH | HAH | 119.4° | 120.0° |
| CAH | CAI | CAN | 129.7° | 120.1° |
| CAH | CAI | CAJ | 108.1° | 120.1° |
| CAI | CAH | HAH | 119.5° | 120.0° |
| CAN | CAI | CAJ | 122.1° | 119.8° |
| CAI | CAN | CAM | 117.4° | 119.9° |
| CAI | CAN | HAN | 121.3° | 120.1° |
| CAI | CAJ | CAK | 120.5° | 119.9° |
| CAI | CAJ | HAJ | 119.7° | 120.1° |
| CAN | CAM | CAL | 119.6° | 120.1° |
| CAN | CAM | O1 | 123.0° | 119.9° |
| CAM | CAN | HAN | 121.3° | 120.0° |
| CAJ | CAK | OAO | 118.1° | 120.0° |
| CAJ | CAK | CAL | 119.4° | 120.1° |
| CAK | CAJ | HAJ | 119.8° | 120.0° |
| OAO | CAK | CAL | 122.6° | 119.9° |
| CAK | OAO | HAO | 109.5° | 114.0° |
| CAK | CAL | CAM | 120.9° | 120.2° |
| CAK | CAL | HAL | 119.6° | 119.9° |
| CAL | CAM | O1 | 117.3° | 119.9° |
| CAM | CAL | HAL | 119.5° | 119.9° |
| CAM | O1 | C1 | 114.1° | 117.0° |
| O1 | C1 | C2 | 101.2° | 109.5° |
| O1 | C1 | O5 | 116.9° | 109.5° |
| O1 | C1 | H1 | 109.9° | 109.4° |
| C2 | C1 | O5 | 107.8° | 109.4° |
| C1 | C2 | C3 | 108.9° | 109.2° |
| C1 | C2 | O2 | 106.5° | 109.6° |
| C2 | C1 | H1 | 109.6° | 109.5° |
| C1 | C2 | H2 | 110.4° | 109.6° |
| C1 | O5 | C5 | 108.3° | 114.1° |
| O5 | C1 | H1 | 110.8° | 109.5° |
| C3 | C2 | O2 | 110.0° | 109.5° |
| C2 | C3 | C4 | 102.9° | 109.0° |
| C2 | C3 | O3 | 107.6° | 109.6° |
| C3 | C2 | H2 | 109.7° | 109.5° |
| C2 | C3 | H3 | 109.3° | 109.6° |
| O2 | C2 | H2 | 111.3° | 109.5° |
| C2 | O2 | HA | 109.5° | 114.0° |
| C4 | C3 | O3 | 116.4° | 109.5° |
| C3 | C4 | C5 | 112.3° | 109.2° |
| C3 | C4 | O4 | 116.4° | 109.5° |
| C4 | C3 | H3 | 109.0° | 109.6° |
| C3 | C4 | H4 | 106.6° | 109.5° |
| O3 | C3 | H3 | 111.2° | 109.6° |
| C3 | O3 | HB | 109.5° | 114.0° |
| C5 | C4 | O4 | 102.6° | 109.5° |
| C4 | C5 | C6 | 106.2° | 109.5° |
| C4 | C5 | O5 | 103.4° | 109.4° |
| C5 | C4 | H4 | 107.3° | 109.5° |
| C4 | C5 | H5 | 108.3° | 109.5° |
| O4 | C4 | H4 | 111.3° | 109.6° |
| C4 | O4 | HC | 109.5° | 114.0° |
| C6 | C5 | O5 | 121.0° | 109.5° |
| C5 | C6 | O6A | 119.3° | 120.0° |
| C5 | C6 | O6B | 120.9° | 120.0° |
| C6 | C5 | H5 | 107.9° | 109.5° |
| O5 | C5 | H5 | 109.4° | 109.5° |
| O6A | C6 | O6B | 119.8° | 120.0° |
| C6 | O6A | H6A | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAB | CAC | HAB | 180.0° | 179.8° |
| CAB | CAA | CAF | HAA | 180.0° | 180.0° |
| CAB | CAA | CAF | OAP | 179.6° | 179.9° |
| CAB | CAA | CAF | CAE | 0.4° | 0.0° |
| CAA | CAB | CAC | CAD | 0.9° | 0.0° |
| CAA | CAB | CAC | CAG | 179.9° | 180.0° |
| CAC | CAB | CAA | CAF | 0.2° | 0.0° |
| CAB | CAC | CAD | CAE | 1.1° | 0.0° |
| CAB | CAC | CAD | CAG | 178.9° | 180.0° |
| CAB | CAC | CAG | CAH | 151.1° | 180.0° |
| CAC | CAB | CAA | HAA | 179.8° | 180.0° |
| CAB | CAC | CAD | HAD | 178.9° | 180.0° |
| CAB | CAC | CAG | HAG | 28.9° | 0.0° |
| CAA | CAF | OAP | CAE | 179.2° | 179.9° |
| CAA | CAF | CAE | CAD | 0.2° | 0.1° |
| CAF | CAA | CAB | HAB | 179.8° | 179.8° |
| CAA | CAF | OAP | HAP | 180.0° | 90.0° |
| CAA | CAF | CAE | HAE | 179.8° | 180.0° |
| OAP | CAF | CAE | CAD | 179.4° | 180.0° |
| OAP | CAF | CAA | HAA | 0.4° | 0.1° |
| OAP | CAF | CAE | HAE | 0.6° | 0.1° |
| CAF | CAE | CAD | HAE | 180.0° | 179.9° |
| CAF | CAE | CAD | CAC | 0.6° | 0.1° |
| CAE | CAF | CAA | HAA | 179.6° | 180.0° |
| CAE | CAF | OAP | HAP | 0.8° | 89.9° |
| CAF | CAE | CAD | HAD | 179.5° | 179.9° |
| CAE | CAD | CAC | HAD | 180.0° | 180.0° |
| CAE | CAD | CAC | CAG | 180.0° | 179.9° |
| CAD | CAC | CAG | CAH | 30.0° | 0.0° |
| CAD | CAC | CAB | HAB | 179.1° | 179.8° |
| CAC | CAD | CAE | HAE | 179.4° | 180.0° |
| CAD | CAC | CAG | HAG | 150.0° | 180.0° |
| CAC | CAG | CAH | HAG | 180.0° | 180.0° |
| CAC | CAG | CAH | CAI | 167.9° | 180.0° |
| CAG | CAC | CAB | HAB | 0.1° | 0.2° |
| CAG | CAC | CAD | HAD | 0.0° | 0.1° |
| CAC | CAG | CAH | HAH | 12.1° | 0.0° |
| CAG | CAH | CAI | HAH | 180.0° | 180.0° |
| CAG | CAH | CAI | CAN | 5.3° | 180.0° |
| CAG | CAH | CAI | CAJ | 175.4° | 0.3° |
| CAH | CAI | CAN | CAJ | 179.3° | 179.7° |
| CAH | CAI | CAN | CAM | 180.0° | 180.0° |
| CAH | CAI | CAJ | CAK | 179.7° | 180.0° |
| CAI | CAH | CAG | HAG | 12.2° | 0.0° |
| CAH | CAI | CAN | HAN | 0.0° | 0.0° |
| CAH | CAI | CAJ | HAJ | 0.3° | 0.0° |
| CAI | CAN | CAM | HAN | 180.0° | 180.0° |
| CAN | CAI | CAJ | CAK | 0.3° | 0.2° |
| CAI | CAN | CAM | CAL | 1.3° | 0.0° |
| CAI | CAN | CAM | O1 | 178.5° | 180.0° |
| CAN | CAI | CAH | HAH | 174.7° | 0.0° |
| CAN | CAI | CAJ | HAJ | 179.7° | 179.7° |
| CAJ | CAI | CAN | CAM | 0.7° | 0.2° |
| CAI | CAJ | CAK | HAJ | 180.0° | 179.9° |
| CAI | CAJ | CAK | OAO | 179.3° | 180.0° |
| CAI | CAJ | CAK | CAL | 0.3° | 0.0° |
| CAJ | CAI | CAH | HAH | 4.6° | 179.7° |
| CAJ | CAI | CAN | HAN | 179.3° | 179.8° |
| CAN | CAM | CAL | CAK | 1.4° | 0.3° |
| CAN | CAM | CAL | O1 | 177.4° | 180.0° |
| CAN | CAM | O1 | C1 | 129.3° | 180.0° |
| CAN | CAM | CAL | HAL | 178.6° | 180.0° |
| CAJ | CAK | OAO | CAL | 179.6° | 180.0° |
| CAJ | CAK | CAL | CAM | 0.9° | 0.3° |
| CAJ | CAK | OAO | HAO | 180.0° | 90.0° |
| CAJ | CAK | CAL | HAL | 179.1° | 180.0° |
| OAO | CAK | CAL | CAM | 178.7° | 179.8° |
| OAO | CAK | CAJ | HAJ | 0.7° | 0.1° |
| OAO | CAK | CAL | HAL | 1.3° | 0.0° |
| CAK | CAL | CAM | HAL | 180.0° | 179.7° |
| CAK | CAL | CAM | O1 | 178.8° | 179.7° |
| CAL | CAK | CAJ | HAJ | 179.7° | 180.0° |
| CAL | CAK | OAO | HAO | 0.4° | 90.0° |
| CAL | CAM | O1 | C1 | 53.4° | 0.0° |
| CAL | CAM | CAN | HAN | 178.7° | 180.0° |
| CAM | O1 | C1 | C2 | 124.3° | 175.0° |
| CAM | O1 | C1 | O5 | 119.0° | 65.0° |
| O1 | CAM | CAN | HAN | 1.5° | 0.0° |
| O1 | CAM | CAL | HAL | 1.2° | 0.0° |
| CAM | O1 | C1 | H1 | 8.5° | 55.0° |
| O1 | C1 | C2 | O5 | 123.2° | 120.0° |
| O1 | C1 | C2 | H1 | 116.0° | 120.0° |
| O1 | C1 | O5 | H1 | 127.0° | 120.0° |
| O1 | C1 | C2 | C3 | 170.0° | 177.6° |
| O1 | C1 | C2 | O2 | 51.5° | 62.5° |
| O1 | C1 | O5 | C5 | 173.0° | 178.8° |
| O1 | C1 | C2 | H2 | 69.5° | 57.7° |
| C2 | C1 | O5 | H1 | 119.9° | 120.0° |
| C1 | C2 | C3 | O2 | 116.3° | 119.9° |
| C1 | C2 | C3 | H2 | 121.0° | 119.9° |
| C1 | C2 | O2 | H2 | 120.4° | 120.2° |
| C1 | C2 | C3 | C4 | 56.1° | 57.0° |
| C1 | C2 | C3 | O3 | 179.6° | 176.8° |
| C2 | C1 | O5 | C5 | 74.0° | 61.2° |
| C1 | C2 | C3 | H3 | 59.6° | 62.9° |
| C1 | C2 | O2 | HA | 180.0° | 60.0° |
| O5 | C1 | C2 | C3 | 66.8° | 57.6° |
| O5 | C1 | C2 | O2 | 174.7° | 177.5° |
| C1 | O5 | C5 | C4 | 70.1° | 61.2° |
| C1 | O5 | C5 | C6 | 171.4° | 178.9° |
| O5 | C1 | C2 | H2 | 53.8° | 62.3° |
| C1 | O5 | C5 | H5 | 45.1° | 58.8° |
| C3 | C2 | O2 | H2 | 121.8° | 120.1° |
| C2 | C3 | C4 | O3 | 117.4° | 119.9° |
| C2 | C3 | C4 | H3 | 115.9° | 119.9° |
| C2 | C3 | O3 | H3 | 119.7° | 120.2° |
| C2 | C3 | C4 | C5 | 57.6° | 57.0° |
| C2 | C3 | C4 | O4 | 175.5° | 176.9° |
| C3 | C2 | C1 | H1 | 54.0° | 62.4° |
| C3 | C2 | O2 | HA | 62.2° | 179.7° |
| C2 | C3 | C4 | H4 | 59.6° | 62.9° |
| C2 | C3 | O3 | HB | 180.0° | 60.0° |
| O2 | C2 | C3 | C4 | 172.4° | 176.9° |
| O2 | C2 | C3 | O3 | 64.1° | 63.2° |
| O2 | C2 | C1 | H1 | 64.5° | 57.5° |
| O2 | C2 | C3 | H3 | 56.7° | 57.0° |
| C4 | C3 | O3 | H3 | 125.5° | 120.2° |
| C3 | C4 | C5 | O4 | 125.8° | 119.9° |
| C3 | C4 | C5 | H4 | 116.9° | 119.9° |
| C3 | C4 | O4 | H4 | 122.5° | 120.2° |
| C3 | C4 | C5 | C6 | 167.6° | 177.6° |
| C3 | C4 | C5 | O5 | 64.1° | 57.6° |
| C4 | C3 | C2 | H2 | 64.8° | 63.0° |
| C4 | C3 | O3 | HB | 65.2° | 179.6° |
| C3 | C4 | C5 | H5 | 51.9° | 62.4° |
| C3 | C4 | O4 | HC | 173.0° | 180.0° |
| O3 | C3 | C4 | C5 | 175.1° | 176.8° |
| O3 | C3 | C4 | O4 | 67.1° | 63.3° |
| O3 | C3 | C2 | H2 | 58.6° | 56.9° |
| O3 | C3 | C4 | H4 | 57.8° | 56.9° |
| C5 | C4 | O4 | H4 | 114.5° | 120.2° |
| C4 | C5 | C6 | O5 | 117.1° | 119.9° |
| C4 | C5 | C6 | H5 | 116.0° | 120.0° |
| C4 | C5 | O5 | H5 | 115.2° | 120.0° |
| C4 | C5 | C6 | O6A | 112.2° | 65.0° |
| C4 | C5 | C6 | O6B | 65.3° | 115.0° |
| C5 | C4 | C3 | H3 | 58.3° | 62.9° |
| C5 | C4 | O4 | HC | 50.0° | 60.3° |
| O4 | C4 | C5 | C6 | 41.8° | 62.5° |
| O4 | C4 | C5 | O5 | 170.2° | 177.5° |
| O4 | C4 | C3 | H3 | 59.5° | 57.0° |
| O4 | C4 | C5 | H5 | 73.9° | 57.5° |
| C6 | C5 | O5 | H5 | 126.3° | 120.1° |
| C5 | C6 | O6A | O6B | 177.5° | 180.0° |
| C6 | C5 | C4 | H4 | 75.6° | 57.6° |
| C5 | C6 | O6A | H6A | 177.5° | 180.0° |
| O5 | C5 | C6 | O6A | 130.7° | 175.1° |
| O5 | C5 | C6 | O6B | 51.8° | 4.9° |
| C5 | O5 | C1 | H1 | 45.9° | 58.8° |
| O5 | C5 | C4 | H4 | 52.8° | 62.3° |
| O6A | C6 | C5 | H5 | 3.8° | 55.0° |
| O6B | C6 | C5 | H5 | 178.7° | 125.0° |
| O6B | C6 | O6A | H6A | 0.0° | 0.0° |
| HAB | CAB | CAA | HAA | 0.2° | 0.2° |
| HAE | CAE | CAD | HAD | 0.5° | 0.0° |
| HAG | CAG | CAH | HAH | 167.8° | 180.0° |
| H1 | C1 | C2 | H2 | 174.5° | 177.7° |
| H2 | C2 | C3 | H3 | 179.4° | 177.1° |
| H2 | C2 | O2 | HA | 59.6° | 60.2° |
| H3 | C3 | C4 | H4 | 175.6° | 177.2° |
| H3 | C3 | O3 | HB | 60.3° | 60.2° |
| H4 | C4 | C5 | H5 | 168.7° | 177.7° |
| H4 | C4 | O4 | HC | 64.5° | 59.8° |
