J2G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAY | CAV | doub | 1.22Å | 1.26Å | |
| CAV | OAW | sing | 1.35Å | 1.26Å | |
| CAV | CAN | sing | 1.48Å | 1.52Å | |
| CAM | CAN | doub | 1.40Å | 1.38Å | Aromatic |
| CAM | CAD | sing | 1.38Å | 1.38Å | Aromatic |
| CAN | CAO | sing | 1.40Å | 1.39Å | Aromatic |
| CAD | CAE | doub | 1.39Å | 1.38Å | Aromatic |
| CAO | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.38Å | Aromatic |
| CAE | OAB | sing | 1.36Å | 1.40Å | |
| CAA | OAB | sing | 1.43Å | 1.40Å | |
| CAF | SAG | sing | 1.76Å | 1.82Å | |
| OAP | SAG | doub | 1.42Å | 1.47Å | |
| SAG | OAC | doub | 1.42Å | 1.47Å | |
| SAG | NAH | sing | 1.66Å | 1.71Å | |
| CAJ | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAI | sing | 1.39Å | 1.39Å | Aromatic |
| NAH | CAI | sing | 1.40Å | 1.46Å | |
| CAK | CAS | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAQ | doub | 1.39Å | 1.39Å | Aromatic |
| CAS | CAT | sing | 1.51Å | 1.53Å | |
| CAS | CAR | doub | 1.38Å | 1.38Å | Aromatic |
| FAL | CAT | sing | 1.40Å | 1.37Å | |
| CAQ | CAR | sing | 1.39Å | 1.39Å | Aromatic |
| CAQ | NAZ | sing | 1.40Å | 1.45Å | |
| FAU | CAT | sing | 1.40Å | 1.37Å | |
| CAT | FAX | sing | 1.40Å | 1.37Å | |
| NAZ | CBA | sing | 1.47Å | 1.45Å | |
| NAZ | CBC | sing | 1.47Å | 1.45Å | |
| CBA | CBB | sing | 1.53Å | 1.53Å | |
| CBC | CBD | sing | 1.53Å | 1.53Å | |
| CBB | CBE | sing | 1.53Å | 1.53Å | |
| CBE | CBD | sing | 1.53Å | 1.53Å | |
| CAA | HAB | sing | 1.09Å | 1.10Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAC | sing | 1.09Å | 1.10Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAR | HAR | sing | 1.08Å | 1.08Å | |
| CBA | HBA | sing | 1.09Å | 1.10Å | |
| CBA | HBB | sing | 1.09Å | 1.10Å | |
| CBB | HBC | sing | 1.09Å | 1.10Å | |
| CBB | HBD | sing | 1.09Å | 1.10Å | |
| CBC | HBF | sing | 1.09Å | 1.10Å | |
| CBC | HBE | sing | 1.09Å | 1.10Å | |
| CBD | HBG | sing | 1.09Å | 1.10Å | |
| CBD | HBH | sing | 1.09Å | 1.10Å | |
| CBE | HBJ | sing | 1.09Å | 1.10Å | |
| CBE | HBI | sing | 1.09Å | 1.10Å | |
| NAH | HAH | sing | 0.97Å | 1.00Å | |
| OAW | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAY | CAV | OAW | 120.6° | 120.0° |
| OAY | CAV | CAN | 119.6° | 120.0° |
| OAW | CAV | CAN | 119.8° | 120.0° |
| CAV | OAW | H1 | 109.5° | 117.0° |
| CAV | CAN | CAM | 119.8° | 120.1° |
| CAV | CAN | CAO | 120.0° | 120.1° |
| CAN | CAM | CAD | 119.9° | 119.9° |
| CAM | CAN | CAO | 120.2° | 119.8° |
| CAN | CAM | HAM | 120.1° | 120.0° |
| CAM | CAD | CAE | 120.2° | 120.1° |
| CAM | CAD | HAD | 119.9° | 120.0° |
| CAD | CAM | HAM | 120.1° | 120.1° |
| CAN | CAO | CAF | 119.8° | 119.9° |
| CAN | CAO | HAO | 120.1° | 120.1° |
| CAD | CAE | CAF | 120.1° | 120.2° |
| CAD | CAE | OAB | 119.1° | 119.9° |
| CAE | CAD | HAD | 119.9° | 119.9° |
| CAO | CAF | CAE | 119.8° | 120.1° |
| CAO | CAF | SAG | 121.0° | 120.0° |
| CAF | CAO | HAO | 120.1° | 120.0° |
| CAF | CAE | OAB | 120.8° | 119.9° |
| CAE | CAF | SAG | 119.2° | 119.9° |
| CAE | OAB | CAA | 114.3° | 117.0° |
| OAB | CAA | HAB | 109.5° | 109.5° |
| OAB | CAA | HAA | 109.5° | 109.5° |
| OAB | CAA | HAC | 109.5° | 109.5° |
| CAF | SAG | OAP | 110.7° | 106.4° |
| CAF | SAG | OAC | 109.9° | 106.4° |
| CAF | SAG | NAH | 111.4° | 107.2° |
| OAP | SAG | OAC | 101.8° | 123.1° |
| OAP | SAG | NAH | 112.2° | 106.4° |
| OAC | SAG | NAH | 110.4° | 106.4° |
| SAG | NAH | CAI | 121.8° | 120.0° |
| SAG | NAH | HAH | 106.3° | 120.0° |
| CAK | CAJ | CAI | 120.2° | 120.0° |
| CAJ | CAK | CAS | 120.3° | 120.2° |
| CAK | CAJ | HAJ | 119.9° | 120.0° |
| CAJ | CAK | HAK | 119.8° | 119.9° |
| CAJ | CAI | NAH | 121.1° | 120.0° |
| CAJ | CAI | CAQ | 119.3° | 119.8° |
| CAI | CAJ | HAJ | 119.9° | 120.0° |
| NAH | CAI | CAQ | 119.6° | 120.2° |
| CAI | NAH | HAH | 106.3° | 120.0° |
| CAK | CAS | CAT | 120.8° | 119.9° |
| CAK | CAS | CAR | 119.4° | 120.2° |
| CAS | CAK | HAK | 119.8° | 119.9° |
| CAI | CAQ | CAR | 120.3° | 119.8° |
| CAI | CAQ | NAZ | 120.0° | 120.1° |
| CAT | CAS | CAR | 119.8° | 119.9° |
| CAS | CAT | FAL | 109.2° | 109.5° |
| CAS | CAT | FAU | 110.2° | 109.5° |
| CAS | CAT | FAX | 109.5° | 109.5° |
| CAS | CAR | CAQ | 120.4° | 120.0° |
| CAS | CAR | HAR | 119.8° | 120.0° |
| FAL | CAT | FAU | 109.4° | 109.5° |
| FAL | CAT | FAX | 108.8° | 109.4° |
| CAR | CAQ | NAZ | 119.7° | 120.1° |
| CAQ | CAR | HAR | 119.8° | 120.0° |
| CAQ | NAZ | CBA | 118.4° | 111.0° |
| CAQ | NAZ | CBC | 119.1° | 111.0° |
| FAU | CAT | FAX | 109.7° | 109.5° |
| CBA | NAZ | CBC | 117.9° | 111.2° |
| NAZ | CBA | CBB | 111.5° | 109.5° |
| NAZ | CBA | HBA | 109.0° | 109.5° |
| NAZ | CBA | HBB | 108.9° | 109.4° |
| NAZ | CBC | CBD | 111.0° | 109.5° |
| NAZ | CBC | HBF | 109.1° | 109.5° |
| NAZ | CBC | HBE | 109.1° | 109.4° |
| CBA | CBB | CBE | 110.5° | 109.3° |
| CBB | CBA | HBA | 109.0° | 109.5° |
| CBB | CBA | HBB | 109.0° | 109.4° |
| CBA | CBB | HBC | 109.2° | 109.5° |
| CBA | CBB | HBD | 109.2° | 109.5° |
| CBC | CBD | CBE | 110.8° | 109.3° |
| CBD | CBC | HBF | 109.1° | 109.4° |
| CBD | CBC | HBE | 109.1° | 109.4° |
| CBC | CBD | HBG | 109.2° | 109.5° |
| CBC | CBD | HBH | 109.2° | 109.5° |
| CBB | CBE | CBD | 109.9° | 109.2° |
| CBE | CBB | HBC | 109.2° | 109.5° |
| CBE | CBB | HBD | 109.2° | 109.5° |
| CBB | CBE | HBJ | 109.4° | 109.6° |
| CBB | CBE | HBI | 109.4° | 109.5° |
| CBE | CBD | HBG | 109.2° | 109.5° |
| CBE | CBD | HBH | 109.2° | 109.5° |
| CBD | CBE | HBJ | 109.4° | 109.5° |
| CBD | CBE | HBI | 109.4° | 109.5° |
| HAB | CAA | HAA | 109.5° | 109.5° |
| HAB | CAA | HAC | 109.4° | 109.5° |
| HAA | CAA | HAC | 109.5° | 109.5° |
| HBA | CBA | HBB | 109.5° | 109.5° |
| HBC | CBB | HBD | 109.5° | 109.5° |
| HBF | CBC | HBE | 109.4° | 109.5° |
| HBG | CBD | HBH | 109.4° | 109.5° |
| HBJ | CBE | HBI | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAY | CAV | OAW | CAN | 179.7° | 179.9° |
| OAY | CAV | CAN | CAM | 108.9° | 180.0° |
| OAY | CAV | CAN | CAO | 71.5° | 0.4° |
| OAY | CAV | OAW | H1 | 0.0° | 0.1° |
| OAW | CAV | CAN | CAM | 71.4° | 0.0° |
| OAW | CAV | CAN | CAO | 108.2° | 179.5° |
| CAV | CAN | CAM | CAO | 179.6° | 179.5° |
| CAV | CAN | CAM | CAD | 179.5° | 179.9° |
| CAV | CAN | CAO | CAF | 179.5° | 179.7° |
| CAV | CAN | CAM | HAM | 0.5° | 0.5° |
| CAV | CAN | CAO | HAO | 0.5° | 0.5° |
| CAN | CAV | OAW | H1 | 179.7° | 180.0° |
| CAN | CAM | CAD | HAM | 180.0° | 179.4° |
| CAN | CAM | CAD | CAE | 0.2° | 0.0° |
| CAM | CAN | CAO | CAF | 0.1° | 0.8° |
| CAN | CAM | CAD | HAD | 179.7° | 179.8° |
| CAM | CAN | CAO | HAO | 179.9° | 180.0° |
| CAD | CAM | CAN | CAO | 0.0° | 0.5° |
| CAM | CAD | CAE | HAD | 180.0° | 179.7° |
| CAM | CAD | CAE | CAF | 0.5° | 0.3° |
| CAM | CAD | CAE | OAB | 179.9° | 179.8° |
| CAN | CAO | CAF | HAO | 180.0° | 179.2° |
| CAN | CAO | CAF | CAE | 0.3° | 0.5° |
| CAN | CAO | CAF | SAG | 179.6° | 179.5° |
| CAO | CAN | CAM | HAM | 180.0° | 180.0° |
| CAD | CAE | CAF | CAO | 0.5° | 0.0° |
| CAD | CAE | CAF | OAB | 179.5° | 179.9° |
| CAD | CAE | OAB | CAA | 51.7° | 0.0° |
| CAD | CAE | CAF | SAG | 179.8° | 179.9° |
| CAE | CAD | CAM | HAM | 179.8° | 179.4° |
| CAO | CAF | CAE | SAG | 179.4° | 180.0° |
| CAO | CAF | CAE | OAB | 179.9° | 180.0° |
| CAO | CAF | SAG | OAP | 46.1° | 2.9° |
| CAO | CAF | SAG | OAC | 157.7° | 130.0° |
| CAO | CAF | SAG | NAH | 79.6° | 116.4° |
| CAF | CAE | OAB | CAA | 128.8° | 180.0° |
| CAE | CAF | SAG | OAP | 133.3° | 177.1° |
| CAE | CAF | SAG | OAC | 21.6° | 50.0° |
| CAE | CAF | SAG | NAH | 101.1° | 63.5° |
| CAF | CAE | CAD | HAD | 179.5° | 180.0° |
| CAE | CAF | CAO | HAO | 179.7° | 179.7° |
| OAB | CAE | CAF | SAG | 0.7° | 0.0° |
| CAE | OAB | CAA | HAB | 180.0° | 180.0° |
| CAE | OAB | CAA | HAA | 60.0° | 60.0° |
| CAE | OAB | CAA | HAC | 60.0° | 60.0° |
| OAB | CAE | CAD | HAD | 0.1° | 0.0° |
| OAB | CAA | HAB | HAA | 120.0° | 120.0° |
| OAB | CAA | HAB | HAC | 120.0° | 120.0° |
| OAB | CAA | HAA | HAC | 120.0° | 120.0° |
| CAF | SAG | OAP | OAC | 116.7° | 122.9° |
| CAF | SAG | OAP | NAH | 125.2° | 114.1° |
| CAF | SAG | OAC | NAH | 123.3° | 114.1° |
| CAF | SAG | NAH | CAI | 141.3° | 67.9° |
| SAG | CAF | CAO | HAO | 0.4° | 0.3° |
| CAF | SAG | NAH | HAH | 19.6° | 112.2° |
| OAP | SAG | OAC | NAH | 119.4° | 123.0° |
| OAP | SAG | NAH | CAI | 16.5° | 45.6° |
| OAP | SAG | NAH | HAH | 105.2° | 134.3° |
| OAC | SAG | NAH | CAI | 96.3° | 178.5° |
| OAC | SAG | NAH | HAH | 141.9° | 1.4° |
| SAG | NAH | CAI | CAJ | 36.2° | 35.5° |
| SAG | NAH | CAI | HAH | 121.7° | 179.9° |
| SAG | NAH | CAI | CAQ | 144.5° | 144.9° |
| CAK | CAJ | CAI | HAJ | 180.0° | 179.8° |
| CAK | CAJ | CAI | NAH | 179.6° | 179.7° |
| CAJ | CAK | CAS | HAK | 180.0° | 179.9° |
| CAK | CAJ | CAI | CAQ | 0.3° | 0.1° |
| CAJ | CAK | CAS | CAT | 179.8° | 180.0° |
| CAJ | CAK | CAS | CAR | 0.0° | 0.0° |
| CAJ | CAI | NAH | CAQ | 179.3° | 179.6° |
| CAI | CAJ | CAK | CAS | 0.2° | 0.1° |
| CAJ | CAI | CAQ | CAR | 0.2° | 0.1° |
| CAJ | CAI | CAQ | NAZ | 179.7° | 179.9° |
| CAI | CAJ | CAK | HAK | 179.8° | 180.0° |
| CAJ | CAI | NAH | HAH | 85.5° | 144.6° |
| NAH | CAI | CAQ | CAR | 179.5° | 179.7° |
| NAH | CAI | CAQ | NAZ | 0.4° | 0.3° |
| NAH | CAI | CAJ | HAJ | 0.5° | 0.4° |
| CAK | CAS | CAT | CAR | 179.9° | 180.0° |
| CAK | CAS | CAT | FAL | 44.8° | 120.0° |
| CAK | CAS | CAR | CAQ | 0.1° | 0.0° |
| CAK | CAS | CAT | FAU | 75.4° | 120.0° |
| CAK | CAS | CAT | FAX | 163.8° | 0.0° |
| CAS | CAK | CAJ | HAJ | 179.8° | 179.9° |
| CAK | CAS | CAR | HAR | 179.9° | 180.0° |
| CAI | CAQ | CAR | CAS | 0.0° | 0.0° |
| CAI | CAQ | CAR | NAZ | 179.9° | 180.0° |
| CAI | CAQ | NAZ | CBA | 74.0° | 120.0° |
| CAI | CAQ | NAZ | CBC | 130.8° | 115.8° |
| CAQ | CAI | CAJ | HAJ | 179.8° | 179.9° |
| CAI | CAQ | CAR | HAR | 180.0° | 180.0° |
| CAQ | CAI | NAH | HAH | 93.8° | 35.0° |
| CAS | CAT | FAL | FAU | 120.7° | 120.0° |
| CAS | CAT | FAL | FAX | 119.5° | 120.0° |
| CAT | CAS | CAR | CAQ | 179.9° | 179.9° |
| CAS | CAT | FAU | FAX | 120.7° | 120.0° |
| CAT | CAS | CAK | HAK | 0.2° | 0.1° |
| CAT | CAS | CAR | HAR | 0.1° | 0.1° |
| CAR | CAS | CAT | FAL | 135.1° | 60.0° |
| CAS | CAR | CAQ | HAR | 180.0° | 180.0° |
| CAS | CAR | CAQ | NAZ | 179.9° | 180.0° |
| CAR | CAS | CAT | FAU | 104.7° | 60.0° |
| CAR | CAS | CAT | FAX | 16.1° | 180.0° |
| CAR | CAS | CAK | HAK | 179.9° | 180.0° |
| FAL | CAT | FAU | FAX | 119.2° | 120.0° |
| CAR | CAQ | NAZ | CBA | 105.9° | 60.0° |
| CAR | CAQ | NAZ | CBC | 49.3° | 64.2° |
| CAQ | NAZ | CBA | CBC | 155.6° | 124.1° |
| CAQ | NAZ | CBA | CBB | 103.6° | 174.2° |
| CAQ | NAZ | CBC | CBD | 106.4° | 174.2° |
| NAZ | CAQ | CAR | HAR | 0.1° | 0.0° |
| CAQ | NAZ | CBA | HBA | 16.7° | 54.1° |
| CAQ | NAZ | CBA | HBB | 136.0° | 65.8° |
| CAQ | NAZ | CBC | HBF | 133.4° | 65.8° |
| CAQ | NAZ | CBC | HBE | 13.9° | 54.2° |
| NAZ | CBA | CBB | HBA | 120.3° | 120.0° |
| NAZ | CBA | CBB | HBB | 120.3° | 120.0° |
| CBA | NAZ | CBC | CBD | 49.0° | 61.7° |
| NAZ | CBA | CBB | CBE | 2.9° | 59.2° |
| NAZ | CBA | HBA | HBB | 119.0° | 120.0° |
| NAZ | CBA | CBB | HBC | 123.1° | 179.1° |
| NAZ | CBA | CBB | HBD | 117.3° | 60.8° |
| CBA | NAZ | CBC | HBF | 71.2° | 58.3° |
| CBA | NAZ | CBC | HBE | 169.3° | 178.3° |
| CBC | NAZ | CBA | CBB | 51.9° | 61.7° |
| NAZ | CBC | CBD | HBF | 120.2° | 120.1° |
| NAZ | CBC | CBD | HBE | 120.3° | 120.0° |
| NAZ | CBC | CBD | CBE | 7.8° | 59.2° |
| CBC | NAZ | CBA | HBA | 172.2° | 178.2° |
| CBC | NAZ | CBA | HBB | 68.4° | 58.3° |
| NAZ | CBC | HBF | HBE | 119.3° | 120.0° |
| NAZ | CBC | CBD | HBG | 112.4° | 60.7° |
| NAZ | CBC | CBD | HBH | 128.0° | 179.2° |
| CBA | CBB | CBE | HBC | 120.2° | 119.9° |
| CBA | CBB | CBE | HBD | 120.1° | 120.0° |
| CBA | CBB | CBE | CBD | 55.5° | 57.7° |
| CBB | CBA | HBA | HBB | 119.1° | 120.0° |
| CBA | CBB | HBC | HBD | 119.5° | 120.1° |
| CBA | CBB | CBE | HBJ | 64.5° | 62.3° |
| CBA | CBB | CBE | HBI | 175.6° | 177.6° |
| CBC | CBD | CBE | CBB | 58.4° | 57.7° |
| CBC | CBD | CBE | HBG | 120.2° | 119.9° |
| CBC | CBD | CBE | HBH | 120.2° | 120.0° |
| CBD | CBC | HBF | HBE | 119.3° | 119.9° |
| CBC | CBD | HBG | HBH | 119.4° | 120.2° |
| CBC | CBD | CBE | HBJ | 61.6° | 62.3° |
| CBC | CBD | CBE | HBI | 178.5° | 177.5° |
| CBB | CBE | CBD | HBJ | 120.1° | 120.0° |
| CBB | CBE | CBD | HBI | 120.0° | 119.9° |
| CBE | CBB | CBA | HBA | 117.4° | 179.2° |
| CBE | CBB | CBA | HBB | 123.2° | 60.8° |
| CBE | CBB | HBC | HBD | 119.5° | 120.1° |
| CBB | CBE | CBD | HBG | 61.8° | 62.3° |
| CBB | CBE | CBD | HBH | 178.6° | 177.7° |
| CBB | CBE | HBJ | HBI | 119.8° | 120.1° |
| CBD | CBE | CBB | HBC | 175.7° | 177.6° |
| CBD | CBE | CBB | HBD | 64.6° | 62.3° |
| CBE | CBD | CBC | HBF | 128.0° | 60.9° |
| CBE | CBD | CBC | HBE | 112.5° | 179.2° |
| CBE | CBD | HBG | HBH | 119.4° | 120.1° |
| CBD | CBE | HBJ | HBI | 119.8° | 120.2° |
| HAB | CAA | HAA | HAC | 119.9° | 120.0° |
| HAD | CAD | CAM | HAM | 0.3° | 0.3° |
| HAJ | CAJ | CAK | HAK | 0.2° | 0.1° |
| HBA | CBA | CBB | HBC | 2.8° | 60.9° |
| HBA | CBA | CBB | HBD | 122.4° | 59.2° |
| HBB | CBA | CBB | HBC | 116.6° | 59.1° |
| HBB | CBA | CBB | HBD | 3.0° | 179.2° |
| HBC | CBB | CBE | HBJ | 55.6° | 57.7° |
| HBC | CBB | CBE | HBI | 64.3° | 62.5° |
| HBD | CBB | CBE | HBJ | 175.3° | 177.7° |
| HBD | CBB | CBE | HBI | 55.4° | 57.6° |
| HBF | CBC | CBD | HBG | 7.8° | 179.2° |
| HBF | CBC | CBD | HBH | 111.8° | 59.1° |
| HBE | CBC | CBD | HBG | 127.3° | 59.3° |
| HBE | CBC | CBD | HBH | 7.7° | 60.9° |
| HBG | CBD | CBE | HBJ | 178.2° | 177.8° |
| HBG | CBD | CBE | HBI | 58.2° | 57.6° |
| HBH | CBD | CBE | HBJ | 58.6° | 57.7° |
| HBH | CBD | CBE | HBI | 61.3° | 62.5° |
