GRR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAM | sing | 1.53Å | 1.53Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAQ | CAM | sing | 1.51Å | 1.53Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAJ | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAL | CAS | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAI | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAS | CAK | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAS | OAO | sing | 1.36Å | 1.36Å | |
| OAO | CAT | sing | 1.43Å | 1.44Å | |
| CAN | CAT | sing | 1.53Å | 1.53Å | |
| CAT | CAP | sing | 1.51Å | 1.53Å | |
| CAT | HAT | sing | 1.09Å | 1.10Å | |
| CAP | OAB | doub | 1.21Å | 1.25Å | |
| CAP | OAC | sing | 1.34Å | 1.25Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| CAR | CAN | sing | 1.51Å | 1.53Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HANA | sing | 1.09Å | 1.10Å | |
| CAG | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAD | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAD | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAF | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAM | CAA | HAA | 109.5° | 109.5° |
| CAM | CAA | HAAA | 109.5° | 109.5° |
| CAM | CAA | HAAB | 109.5° | 109.5° |
| CAA | CAM | CAQ | 111.2° | 109.4° |
| CAA | CAM | HAM | 108.9° | 109.5° |
| CAA | CAM | HAMA | 108.5° | 109.5° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.4° |
| CAQ | CAM | HAM | 108.9° | 109.4° |
| CAQ | CAM | HAMA | 108.5° | 109.5° |
| CAM | CAQ | CAJ | 120.1° | 119.9° |
| CAM | CAQ | CAI | 120.1° | 119.9° |
| HAM | CAM | HAMA | 110.9° | 109.5° |
| CAJ | CAQ | CAI | 119.8° | 120.1° |
| CAQ | CAJ | CAL | 120.1° | 120.1° |
| CAQ | CAJ | HAJ | 120.0° | 120.0° |
| CAQ | CAI | CAK | 120.0° | 120.0° |
| CAQ | CAI | HAI | 119.9° | 120.0° |
| CAL | CAJ | HAJ | 120.0° | 119.9° |
| CAJ | CAL | CAS | 120.3° | 120.0° |
| CAJ | CAL | HAL | 119.8° | 120.0° |
| CAS | CAL | HAL | 119.9° | 120.0° |
| CAL | CAS | CAK | 119.5° | 119.8° |
| CAL | CAS | OAO | 119.1° | 120.1° |
| CAK | CAI | HAI | 120.0° | 120.0° |
| CAI | CAK | CAS | 120.3° | 120.0° |
| CAI | CAK | HAK | 119.8° | 120.0° |
| CAS | CAK | HAK | 119.9° | 120.0° |
| CAK | CAS | OAO | 121.4° | 120.1° |
| CAS | OAO | CAT | 113.0° | 117.0° |
| OAO | CAT | CAN | 109.7° | 109.5° |
| OAO | CAT | CAP | 108.3° | 109.5° |
| OAO | CAT | HAT | 109.2° | 109.5° |
| CAN | CAT | CAP | 106.8° | 109.5° |
| CAN | CAT | HAT | 110.7° | 109.4° |
| CAT | CAN | CAR | 112.4° | 109.5° |
| CAT | CAN | HAN | 108.5° | 109.4° |
| CAT | CAN | HANA | 107.8° | 109.5° |
| CAP | CAT | HAT | 112.0° | 109.5° |
| CAT | CAP | OAB | 117.6° | 120.0° |
| CAT | CAP | OAC | 117.9° | 120.0° |
| OAB | CAP | OAC | 124.5° | 119.9° |
| CAP | OAC | HOAC | 109.5° | 117.0° |
| CAR | CAN | HAN | 108.5° | 109.4° |
| CAR | CAN | HANA | 107.9° | 109.5° |
| CAN | CAR | CAG | 119.8° | 120.0° |
| CAN | CAR | CAH | 120.2° | 120.0° |
| HAN | CAN | HANA | 111.8° | 109.5° |
| CAG | CAR | CAH | 119.9° | 120.0° |
| CAR | CAG | CAE | 120.1° | 120.0° |
| CAR | CAG | HAG | 120.0° | 120.0° |
| CAR | CAH | CAF | 120.0° | 120.0° |
| CAR | CAH | HAH | 120.0° | 120.0° |
| CAE | CAG | HAG | 119.9° | 120.0° |
| CAG | CAE | CAD | 120.0° | 120.0° |
| CAG | CAE | HAE | 120.0° | 120.0° |
| CAD | CAE | HAE | 120.0° | 120.0° |
| CAE | CAD | CAF | 119.9° | 120.0° |
| CAE | CAD | HAD | 120.0° | 120.0° |
| CAF | CAD | HAD | 120.0° | 120.0° |
| CAD | CAF | CAH | 120.0° | 120.0° |
| CAD | CAF | HAF | 120.0° | 120.1° |
| CAH | CAF | HAF | 120.0° | 120.0° |
| CAF | CAH | HAH | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAM | CAA | HAA | HAAA | 120.0° | 120.1° |
| CAM | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAM | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAM | CAQ | HAM | 120.0° | 120.0° |
| CAA | CAM | CAQ | HAMA | 119.3° | 120.0° |
| CAA | CAM | HAM | HAMA | 119.3° | 120.1° |
| CAA | CAM | CAQ | CAJ | 104.1° | 89.7° |
| CAA | CAM | CAQ | CAI | 77.0° | 90.0° |
| HAA | CAA | HAAA | HAAB | 119.9° | 120.0° |
| HAA | CAA | CAM | CAQ | 120.4° | 60.0° |
| HAA | CAA | CAM | HAM | 119.6° | 60.0° |
| HAA | CAA | CAM | HAMA | 1.1° | 180.0° |
| HAAA | CAA | CAM | CAQ | 119.6° | 60.0° |
| HAAA | CAA | CAM | HAM | 0.4° | 180.0° |
| HAAA | CAA | CAM | HAMA | 121.1° | 59.9° |
| HAAB | CAA | CAM | CAQ | 0.4° | 180.0° |
| HAAB | CAA | CAM | HAM | 120.4° | 60.1° |
| HAAB | CAA | CAM | HAMA | 118.8° | 60.0° |
| CAQ | CAM | HAM | HAMA | 119.3° | 119.9° |
| CAM | CAQ | CAJ | CAI | 178.9° | 179.8° |
| CAM | CAQ | CAJ | CAL | 178.6° | 180.0° |
| CAM | CAQ | CAJ | HAJ | 1.4° | 0.1° |
| CAM | CAQ | CAI | CAK | 178.5° | 180.0° |
| CAM | CAQ | CAI | HAI | 1.5° | 0.1° |
| HAM | CAM | CAQ | CAJ | 15.9° | 150.2° |
| HAM | CAM | CAQ | CAI | 163.0° | 30.0° |
| HAMA | CAM | CAQ | CAJ | 136.7° | 30.3° |
| HAMA | CAM | CAQ | CAI | 42.2° | 149.9° |
| CAQ | CAJ | CAL | HAJ | 180.0° | 180.0° |
| CAQ | CAJ | CAL | CAS | 0.0° | 0.0° |
| CAQ | CAJ | CAL | HAL | 179.9° | 180.0° |
| CAJ | CAQ | CAI | CAK | 0.3° | 0.2° |
| CAJ | CAQ | CAI | HAI | 179.7° | 179.7° |
| CAI | CAQ | CAJ | CAL | 0.3° | 0.2° |
| CAI | CAQ | CAJ | HAJ | 179.7° | 179.8° |
| CAQ | CAI | CAK | HAI | 180.0° | 179.9° |
| CAQ | CAI | CAK | CAS | 0.1° | 0.1° |
| CAQ | CAI | CAK | HAK | 180.0° | 180.0° |
| CAJ | CAL | CAS | HAL | 180.0° | 180.0° |
| CAJ | CAL | CAS | CAK | 0.3° | 0.2° |
| CAJ | CAL | CAS | OAO | 178.4° | 180.0° |
| HAJ | CAJ | CAL | CAS | 180.0° | 180.0° |
| HAJ | CAJ | CAL | HAL | 0.0° | 0.0° |
| CAL | CAS | CAK | CAI | 0.3° | 0.2° |
| CAL | CAS | CAK | OAO | 178.7° | 179.8° |
| CAL | CAS | CAK | HAK | 179.7° | 179.8° |
| CAL | CAS | OAO | CAT | 152.9° | 5.6° |
| HAL | CAL | CAS | CAK | 179.7° | 179.8° |
| HAL | CAL | CAS | OAO | 1.6° | 0.0° |
| CAI | CAK | CAS | HAK | 180.0° | 179.9° |
| CAI | CAK | CAS | OAO | 178.5° | 179.9° |
| HAI | CAI | CAK | CAS | 179.9° | 180.0° |
| HAI | CAI | CAK | HAK | 0.0° | 0.1° |
| CAK | CAS | OAO | CAT | 28.4° | 174.3° |
| HAK | CAK | CAS | OAO | 1.6° | 0.0° |
| CAS | OAO | CAT | CAN | 159.1° | 155.1° |
| CAS | OAO | CAT | CAP | 84.6° | 84.9° |
| CAS | OAO | CAT | HAT | 37.6° | 35.1° |
| OAO | CAT | CAN | CAP | 117.2° | 120.0° |
| OAO | CAT | CAN | HAT | 120.6° | 120.0° |
| OAO | CAT | CAP | HAT | 120.5° | 120.1° |
| OAO | CAT | CAP | OAB | 174.5° | 0.1° |
| OAO | CAT | CAP | OAC | 5.5° | 180.0° |
| OAO | CAT | CAN | CAR | 60.5° | 65.0° |
| OAO | CAT | CAN | HAN | 59.5° | 54.9° |
| OAO | CAT | CAN | HANA | 179.3° | 175.0° |
| CAN | CAT | CAP | HAT | 121.3° | 120.0° |
| CAN | CAT | CAP | OAB | 67.3° | 120.1° |
| CAN | CAT | CAP | OAC | 112.7° | 60.0° |
| CAT | CAN | CAR | HAN | 120.0° | 119.9° |
| CAT | CAN | CAR | HANA | 118.8° | 120.0° |
| CAT | CAN | HAN | HANA | 118.8° | 120.0° |
| CAT | CAN | CAR | CAG | 112.7° | 90.0° |
| CAT | CAN | CAR | CAH | 68.8° | 90.3° |
| CAT | CAP | OAB | OAC | 180.0° | 180.0° |
| CAT | CAP | OAC | HOAC | 180.0° | 180.0° |
| CAP | CAT | CAN | CAR | 177.7° | 175.0° |
| CAP | CAT | CAN | HAN | 57.7° | 65.1° |
| CAP | CAT | CAN | HANA | 63.5° | 55.0° |
| HAT | CAT | CAP | OAB | 54.0° | 120.0° |
| HAT | CAT | CAP | OAC | 126.0° | 60.0° |
| HAT | CAT | CAN | CAR | 60.1° | 55.0° |
| HAT | CAT | CAN | HAN | 179.9° | 175.0° |
| HAT | CAT | CAN | HANA | 58.7° | 65.0° |
| OAB | CAP | OAC | HOAC | 0.0° | 0.0° |
| CAR | CAN | HAN | HANA | 118.8° | 120.0° |
| CAN | CAR | CAG | CAH | 178.5° | 179.7° |
| CAN | CAR | CAG | CAE | 178.4° | 180.0° |
| CAN | CAR | CAG | HAG | 1.6° | 0.0° |
| CAN | CAR | CAH | CAF | 178.4° | 179.7° |
| CAN | CAR | CAH | HAH | 1.6° | 0.3° |
| HAN | CAN | CAR | CAG | 127.3° | 30.0° |
| HAN | CAN | CAR | CAH | 51.2° | 149.8° |
| HANA | CAN | CAR | CAG | 6.0° | 150.0° |
| HANA | CAN | CAR | CAH | 172.5° | 29.7° |
| CAR | CAG | CAE | HAG | 180.0° | 180.0° |
| CAR | CAG | CAE | CAD | 0.1° | 0.0° |
| CAR | CAG | CAE | HAE | 180.0° | 180.0° |
| CAG | CAR | CAH | CAF | 0.1° | 0.6° |
| CAG | CAR | CAH | HAH | 179.9° | 180.0° |
| CAH | CAR | CAG | CAE | 0.1° | 0.3° |
| CAH | CAR | CAG | HAG | 179.9° | 179.7° |
| CAR | CAH | CAF | CAD | 0.0° | 0.6° |
| CAR | CAH | CAF | HAH | 180.0° | 179.4° |
| CAR | CAH | CAF | HAF | 179.9° | 179.7° |
| CAG | CAE | CAD | HAE | 180.0° | 179.9° |
| CAG | CAE | CAD | CAF | 0.0° | 0.0° |
| CAG | CAE | CAD | HAD | 180.0° | 179.9° |
| HAG | CAG | CAE | CAD | 179.9° | 180.0° |
| HAG | CAG | CAE | HAE | 0.0° | 0.1° |
| CAE | CAD | CAF | HAD | 180.0° | 179.9° |
| CAE | CAD | CAF | CAH | 0.0° | 0.3° |
| CAE | CAD | CAF | HAF | 180.0° | 180.0° |
| HAE | CAE | CAD | CAF | 180.0° | 179.9° |
| HAE | CAE | CAD | HAD | 0.0° | 0.0° |
| CAD | CAF | CAH | HAF | 180.0° | 179.7° |
| CAD | CAF | CAH | HAH | 180.0° | 180.0° |
| HAD | CAD | CAF | CAH | 180.0° | 179.8° |
| HAD | CAD | CAF | HAF | 0.0° | 0.1° |
| HAF | CAF | CAH | HAH | 0.0° | 0.3° |
