R4G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAK | sing | 1.38Å | 1.38Å | Aromatic |
| CAJ | CAI | doub | 1.40Å | 1.38Å | Aromatic |
| CAK | OAP | sing | 1.36Å | 1.36Å | |
| CAK | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAM | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | OAO | sing | 1.36Å | 1.37Å | |
| CAM | CAN | doub | 1.38Å | 1.40Å | Aromatic |
| CAN | CAI | sing | 1.40Å | 1.40Å | Aromatic |
| CAI | CAH | sing | 1.47Å | 1.39Å | |
| CAH | CAG | doub | 1.34Å | 1.53Å | |
| CAG | CAC | sing | 1.47Å | 1.40Å | |
| CAC | CAD | sing | 1.40Å | 1.39Å | Aromatic |
| CAC | CAB | doub | 1.40Å | 1.40Å | Aromatic |
| CAD | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAB | CAA | sing | 1.38Å | 1.40Å | Aromatic |
| CAA | CAF | doub | 1.39Å | 1.40Å | Aromatic |
| CAF | O1 | sing | 1.36Å | 1.38Å | |
| O1 | C1 | sing | 1.43Å | 1.46Å | |
| C1 | O5 | sing | 1.43Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| O5 | C5 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| C6 | OBC | sing | 1.34Å | 1.25Å | |
| C6 | O6 | doub | 1.21Å | 1.25Å | |
| C4 | O4 | sing | 1.43Å | 1.09Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| OAP | HAP | sing | 0.97Å | 0.95Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| OAO | HAO | sing | 0.97Å | 0.95Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| OBC | HBC | sing | 0.97Å | 0.95Å | |
| O4 | HA | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HB | sing | 0.97Å | 0.95Å | |
| O2 | HC | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAK | CAJ | CAI | 121.0° | 119.9° |
| CAJ | CAK | OAP | 117.5° | 120.0° |
| CAJ | CAK | CAL | 120.3° | 120.1° |
| CAK | CAJ | HAJ | 119.5° | 120.1° |
| CAJ | CAI | CAN | 118.4° | 119.8° |
| CAJ | CAI | CAH | 117.5° | 120.1° |
| CAI | CAJ | HAJ | 119.4° | 120.1° |
| OAP | CAK | CAL | 122.2° | 119.9° |
| CAK | OAP | HAP | 109.5° | 114.0° |
| CAK | CAL | CAM | 119.4° | 120.2° |
| CAK | CAL | HAL | 120.3° | 119.9° |
| CAL | CAM | OAO | 119.8° | 119.9° |
| CAL | CAM | CAN | 119.6° | 120.1° |
| CAM | CAL | HAL | 120.3° | 119.9° |
| OAO | CAM | CAN | 120.6° | 119.9° |
| CAM | OAO | HAO | 109.5° | 113.9° |
| CAM | CAN | CAI | 120.7° | 119.9° |
| CAM | CAN | HAN | 119.6° | 120.1° |
| CAN | CAI | CAH | 122.8° | 120.1° |
| CAI | CAN | HAN | 119.6° | 120.0° |
| CAI | CAH | CAG | 122.2° | 120.0° |
| CAI | CAH | HAH | 118.9° | 120.0° |
| CAH | CAG | CAC | 121.7° | 120.0° |
| CAG | CAH | HAH | 118.9° | 120.0° |
| CAH | CAG | HAG | 119.1° | 119.9° |
| CAG | CAC | CAD | 118.7° | 120.1° |
| CAG | CAC | CAB | 122.6° | 120.1° |
| CAC | CAG | HAG | 119.2° | 120.1° |
| CAD | CAC | CAB | 118.7° | 119.8° |
| CAC | CAD | CAE | 120.5° | 119.9° |
| CAC | CAD | HAD | 119.8° | 120.1° |
| CAC | CAB | CAA | 120.7° | 119.9° |
| CAC | CAB | HAB | 119.7° | 120.1° |
| CAD | CAE | CAF | 121.3° | 120.1° |
| CAE | CAD | HAD | 119.8° | 120.1° |
| CAD | CAE | HAE | 119.3° | 119.9° |
| CAE | CAF | CAA | 118.4° | 120.2° |
| CAE | CAF | O1 | 116.3° | 119.9° |
| CAF | CAE | HAE | 119.3° | 119.9° |
| CAB | CAA | CAF | 120.3° | 120.1° |
| CAA | CAB | HAB | 119.7° | 120.0° |
| CAB | CAA | HAA | 119.8° | 119.9° |
| CAA | CAF | O1 | 125.3° | 119.9° |
| CAF | CAA | HAA | 119.8° | 120.0° |
| CAF | O1 | C1 | 126.8° | 117.0° |
| O1 | C1 | O5 | 108.0° | 109.5° |
| O1 | C1 | C2 | 112.6° | 109.5° |
| O1 | C1 | H1 | 109.4° | 109.5° |
| O5 | C1 | C2 | 108.5° | 109.4° |
| C1 | O5 | C5 | 112.8° | 114.1° |
| O5 | C1 | H1 | 109.6° | 109.5° |
| C1 | C2 | C3 | 109.2° | 109.2° |
| C1 | C2 | O2 | 107.7° | 109.6° |
| C2 | C1 | H1 | 108.7° | 109.5° |
| C1 | C2 | H2 | 109.3° | 109.5° |
| O5 | C5 | C6 | 106.1° | 109.4° |
| O5 | C5 | C4 | 111.4° | 109.4° |
| O5 | C5 | H5 | 111.6° | 109.5° |
| C6 | C5 | C4 | 107.3° | 109.5° |
| C5 | C6 | OBC | 117.5° | 120.0° |
| C5 | C6 | O6 | 116.9° | 120.0° |
| C6 | C5 | H5 | 109.9° | 109.5° |
| C5 | C4 | O4 | 109.6° | 109.5° |
| C5 | C4 | C3 | 108.0° | 109.2° |
| C4 | C5 | H5 | 110.3° | 109.5° |
| C5 | C4 | H4 | 107.5° | 109.5° |
| OBC | C6 | O6 | 125.6° | 120.0° |
| C6 | OBC | HBC | 109.5° | 117.0° |
| O4 | C4 | C3 | 109.6° | 109.5° |
| O4 | C4 | H4 | 114.6° | 109.5° |
| C4 | O4 | HA | 109.5° | 114.0° |
| C4 | C3 | O3 | 110.3° | 109.5° |
| C4 | C3 | C2 | 106.9° | 109.0° |
| C3 | C4 | H4 | 107.4° | 109.6° |
| C4 | C3 | H3 | 109.0° | 109.5° |
| O3 | C3 | C2 | 111.3° | 109.6° |
| O3 | C3 | H3 | 110.3° | 109.5° |
| C3 | O3 | HB | 109.5° | 114.0° |
| C3 | C2 | O2 | 111.2° | 109.5° |
| C3 | C2 | H2 | 109.1° | 109.5° |
| C2 | C3 | H3 | 108.8° | 109.6° |
| O2 | C2 | H2 | 110.4° | 109.5° |
| C2 | O2 | HC | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAK | CAJ | CAI | HAJ | 180.0° | 179.7° |
| CAJ | CAK | OAP | CAL | 179.2° | 180.0° |
| CAJ | CAK | CAL | CAM | 1.1° | 0.1° |
| CAK | CAJ | CAI | CAN | 9.6° | 0.0° |
| CAK | CAJ | CAI | CAH | 177.1° | 180.0° |
| CAJ | CAK | OAP | HAP | 180.0° | 90.0° |
| CAJ | CAK | CAL | HAL | 178.9° | 180.0° |
| CAI | CAJ | CAK | OAP | 174.5° | 180.0° |
| CAI | CAJ | CAK | CAL | 6.3° | 0.0° |
| CAJ | CAI | CAN | CAM | 7.9° | 0.0° |
| CAJ | CAI | CAN | CAH | 166.8° | 180.0° |
| CAJ | CAI | CAH | CAG | 169.8° | 180.0° |
| CAJ | CAI | CAN | HAN | 172.1° | 180.0° |
| CAJ | CAI | CAH | HAH | 10.2° | 0.1° |
| OAP | CAK | CAL | CAM | 179.8° | 179.9° |
| OAP | CAK | CAJ | HAJ | 5.5° | 0.3° |
| OAP | CAK | CAL | HAL | 0.3° | 0.0° |
| CAK | CAL | CAM | HAL | 180.0° | 179.9° |
| CAK | CAL | CAM | OAO | 179.9° | 180.0° |
| CAK | CAL | CAM | CAN | 0.6° | 0.1° |
| CAL | CAK | CAJ | HAJ | 173.7° | 179.7° |
| CAL | CAK | OAP | HAP | 0.8° | 90.1° |
| CAL | CAM | OAO | CAN | 179.5° | 179.9° |
| CAL | CAM | CAN | CAI | 2.9° | 0.0° |
| CAL | CAM | OAO | HAO | 180.0° | 90.1° |
| CAL | CAM | CAN | HAN | 177.1° | 179.9° |
| OAO | CAM | CAN | CAI | 176.6° | 180.0° |
| OAO | CAM | CAL | HAL | 0.1° | 0.1° |
| OAO | CAM | CAN | HAN | 3.4° | 0.0° |
| CAM | CAN | CAI | HAN | 180.0° | 180.0° |
| CAM | CAN | CAI | CAH | 174.7° | 180.0° |
| CAN | CAM | CAL | HAL | 179.4° | 180.0° |
| CAN | CAM | OAO | HAO | 0.5° | 90.0° |
| CAN | CAI | CAH | CAG | 23.3° | 0.0° |
| CAN | CAI | CAJ | HAJ | 170.4° | 179.7° |
| CAN | CAI | CAH | HAH | 156.7° | 179.9° |
| CAI | CAH | CAG | HAH | 180.0° | 179.9° |
| CAI | CAH | CAG | CAC | 179.4° | 179.9° |
| CAH | CAI | CAJ | HAJ | 2.9° | 0.3° |
| CAH | CAI | CAN | HAN | 5.3° | 0.0° |
| CAI | CAH | CAG | HAG | 0.6° | 0.1° |
| CAH | CAG | CAC | HAG | 180.0° | 180.0° |
| CAH | CAG | CAC | CAD | 171.8° | 180.0° |
| CAH | CAG | CAC | CAB | 6.8° | 0.2° |
| CAG | CAC | CAD | CAB | 178.7° | 179.8° |
| CAG | CAC | CAD | CAE | 179.8° | 179.9° |
| CAG | CAC | CAB | CAA | 178.4° | 180.0° |
| CAC | CAG | CAH | HAH | 0.6° | 0.0° |
| CAG | CAC | CAD | HAD | 0.2° | 0.1° |
| CAG | CAC | CAB | HAB | 1.6° | 0.1° |
| CAC | CAD | CAE | HAD | 180.0° | 179.9° |
| CAC | CAD | CAE | CAF | 0.2° | 0.0° |
| CAD | CAC | CAB | CAA | 3.0° | 0.2° |
| CAD | CAC | CAG | HAG | 8.2° | 0.0° |
| CAD | CAC | CAB | HAB | 177.0° | 179.7° |
| CAC | CAD | CAE | HAE | 179.8° | 180.0° |
| CAB | CAC | CAD | CAE | 1.5° | 0.3° |
| CAC | CAB | CAA | HAB | 180.0° | 180.0° |
| CAC | CAB | CAA | CAF | 3.1° | 0.0° |
| CAB | CAC | CAG | HAG | 173.2° | 179.8° |
| CAB | CAC | CAD | HAD | 178.5° | 179.8° |
| CAC | CAB | CAA | HAA | 177.0° | 180.0° |
| CAD | CAE | CAF | HAE | 180.0° | 180.0° |
| CAD | CAE | CAF | CAA | 0.3° | 0.3° |
| CAD | CAE | CAF | O1 | 177.2° | 180.0° |
| CAE | CAF | CAA | CAB | 1.7° | 0.3° |
| CAE | CAF | CAA | O1 | 176.7° | 179.7° |
| CAE | CAF | O1 | C1 | 179.6° | 180.0° |
| CAF | CAE | CAD | HAD | 179.8° | 179.9° |
| CAE | CAF | CAA | HAA | 178.4° | 179.7° |
| CAB | CAA | CAF | HAA | 180.0° | 180.0° |
| CAB | CAA | CAF | O1 | 178.3° | 180.0° |
| CAA | CAF | O1 | C1 | 2.8° | 0.3° |
| CAF | CAA | CAB | HAB | 176.9° | 180.0° |
| CAA | CAF | CAE | HAE | 179.8° | 179.7° |
| CAF | O1 | C1 | O5 | 41.3° | 65.0° |
| CAF | O1 | C1 | C2 | 78.5° | 175.0° |
| O1 | CAF | CAE | HAE | 2.8° | 0.0° |
| O1 | CAF | CAA | HAA | 1.7° | 0.0° |
| CAF | O1 | C1 | H1 | 160.5° | 55.0° |
| O1 | C1 | O5 | C2 | 122.4° | 120.0° |
| O1 | C1 | O5 | H1 | 119.0° | 120.0° |
| O1 | C1 | C2 | H1 | 121.4° | 120.0° |
| O1 | C1 | O5 | C5 | 179.1° | 178.9° |
| O1 | C1 | C2 | C3 | 179.0° | 177.6° |
| O1 | C1 | C2 | O2 | 60.2° | 62.5° |
| O1 | C1 | C2 | H2 | 59.8° | 57.7° |
| O5 | C1 | C2 | H1 | 119.1° | 120.0° |
| C1 | O5 | C5 | C6 | 176.2° | 178.8° |
| C1 | O5 | C5 | C4 | 59.7° | 61.2° |
| O5 | C1 | C2 | C3 | 59.5° | 57.6° |
| O5 | C1 | C2 | O2 | 179.7° | 177.5° |
| O5 | C1 | C2 | H2 | 59.7° | 62.3° |
| C1 | O5 | C5 | H5 | 64.1° | 58.9° |
| C2 | C1 | O5 | C5 | 58.5° | 61.1° |
| C1 | C2 | C3 | C4 | 61.6° | 56.9° |
| C1 | C2 | C3 | O3 | 177.8° | 176.8° |
| C1 | C2 | C3 | O2 | 118.7° | 120.0° |
| C1 | C2 | C3 | H2 | 119.4° | 119.9° |
| C1 | C2 | O2 | H2 | 119.2° | 120.2° |
| C1 | C2 | C3 | H3 | 56.1° | 62.9° |
| C1 | C2 | O2 | HC | 180.0° | 60.0° |
| O5 | C5 | C6 | C4 | 119.3° | 119.9° |
| O5 | C5 | C6 | H5 | 120.8° | 120.0° |
| O5 | C5 | C4 | H5 | 124.5° | 120.0° |
| O5 | C5 | C6 | OBC | 137.6° | 175.0° |
| O5 | C5 | C6 | O6 | 41.5° | 5.0° |
| O5 | C5 | C4 | O4 | 179.2° | 177.6° |
| O5 | C5 | C4 | C3 | 59.9° | 57.6° |
| C5 | O5 | C1 | H1 | 60.1° | 58.9° |
| O5 | C5 | C4 | H4 | 55.7° | 62.3° |
| C6 | C5 | C4 | H5 | 119.7° | 120.0° |
| C5 | C6 | OBC | O6 | 179.0° | 180.0° |
| C6 | C5 | C4 | O4 | 65.0° | 62.5° |
| C6 | C5 | C4 | C3 | 175.7° | 177.6° |
| C6 | C5 | C4 | H4 | 60.1° | 57.6° |
| C5 | C6 | OBC | HBC | 179.0° | 180.0° |
| C4 | C5 | C6 | OBC | 103.1° | 65.1° |
| C4 | C5 | C6 | O6 | 77.7° | 114.9° |
| C5 | C4 | O4 | C3 | 118.3° | 119.7° |
| C5 | C4 | O4 | H4 | 120.9° | 120.1° |
| C5 | C4 | C3 | H4 | 115.7° | 120.0° |
| C5 | C4 | C3 | O3 | 178.5° | 176.9° |
| C5 | C4 | C3 | C2 | 60.3° | 57.0° |
| C5 | C4 | O4 | HA | 180.0° | 60.0° |
| C5 | C4 | C3 | H3 | 57.2° | 63.0° |
| OBC | C6 | C5 | H5 | 16.9° | 55.0° |
| O6 | C6 | C5 | H5 | 162.3° | 125.0° |
| O6 | C6 | OBC | HBC | 0.0° | 0.0° |
| O4 | C4 | C3 | H4 | 125.0° | 120.1° |
| O4 | C4 | C3 | O3 | 59.2° | 63.2° |
| O4 | C4 | C3 | C2 | 179.6° | 176.9° |
| O4 | C4 | C5 | H5 | 54.7° | 57.5° |
| O4 | C4 | C3 | H3 | 62.1° | 56.9° |
| C4 | C3 | O3 | C2 | 118.5° | 119.6° |
| C4 | C3 | O3 | H3 | 120.5° | 120.1° |
| C4 | C3 | C2 | H3 | 117.6° | 119.9° |
| C4 | C3 | C2 | O2 | 179.7° | 176.9° |
| C4 | C3 | C2 | H2 | 57.8° | 62.9° |
| C3 | C4 | C5 | H5 | 64.6° | 62.4° |
| C3 | C4 | O4 | HA | 61.7° | 179.7° |
| C4 | C3 | O3 | HB | 180.0° | 180.0° |
| O3 | C3 | C2 | H3 | 121.8° | 120.2° |
| O3 | C3 | C2 | O2 | 59.2° | 63.2° |
| O3 | C3 | C2 | H2 | 62.8° | 56.9° |
| O3 | C3 | C4 | H4 | 65.8° | 56.9° |
| C3 | C2 | O2 | H2 | 121.2° | 120.1° |
| C3 | C2 | C1 | H1 | 59.6° | 62.4° |
| C2 | C3 | C4 | H4 | 55.4° | 63.0° |
| C2 | C3 | O3 | HB | 61.5° | 60.4° |
| C3 | C2 | O2 | HC | 60.4° | 179.7° |
| O2 | C2 | C1 | H1 | 61.2° | 57.5° |
| O2 | C2 | C3 | H3 | 62.6° | 57.0° |
| HAH | CAH | CAG | HAG | 179.4° | 180.0° |
| HAD | CAD | CAE | HAE | 0.2° | 0.1° |
| HAB | CAB | CAA | HAA | 3.1° | 0.0° |
| H1 | C1 | C2 | H2 | 178.8° | 177.7° |
| H2 | C2 | C3 | H3 | 175.4° | 177.2° |
| H2 | C2 | O2 | HC | 60.8° | 60.2° |
| H5 | C5 | C4 | H4 | 179.8° | 177.7° |
| H4 | C4 | O4 | HA | 59.1° | 60.1° |
| H4 | C4 | C3 | H3 | 172.9° | 177.1° |
| H3 | C3 | O3 | HB | 59.4° | 59.9° |
