2S2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAN | OAC | sing | 1.34Å | 1.26Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| OAB | CAN | doub | 1.21Å | 1.22Å | |
| CAR | CAN | sing | 1.51Å | 1.51Å | |
| CAL | CAR | sing | 1.53Å | 1.54Å | |
| CAR | CAO | sing | 1.51Å | 1.50Å | |
| CAR | HAR | sing | 1.09Å | 1.10Å | |
| CAK | CAL | sing | 1.53Å | 1.55Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAJ | CAK | sing | 1.53Å | 1.55Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| CAI | CAJ | sing | 1.53Å | 1.54Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAI | HAIB | sing | 1.09Å | 1.10Å | |
| CAH | CAO | doub | 1.34Å | 1.28Å | Aromatic |
| CAO | CAQ | sing | 1.47Å | 1.41Å | Aromatic |
| CAP | CAQ | doub | 1.41Å | 1.45Å | Aromatic |
| CAQ | CAG | sing | 1.40Å | 1.40Å | Aromatic |
| CAG | CAE | doub | 1.37Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAD | CAE | sing | 1.39Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAP | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| NM | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | NM | sing | 1.37Å | 1.26Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| NM | HNM | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAN | OAC | HOAC | 109.5° | 117.0° |
| OAC | CAN | OAB | 119.9° | 120.0° |
| OAC | CAN | CAR | 124.4° | 120.0° |
| OAB | CAN | CAR | 115.6° | 120.0° |
| CAN | CAR | CAL | 112.5° | 109.5° |
| CAN | CAR | CAO | 106.1° | 109.4° |
| CAN | CAR | HAR | 111.7° | 109.4° |
| CAL | CAR | CAO | 114.8° | 109.5° |
| CAL | CAR | HAR | 102.4° | 109.5° |
| CAR | CAL | CAK | 113.8° | 109.4° |
| CAR | CAL | HAL | 108.1° | 109.5° |
| CAR | CAL | HALA | 107.1° | 109.5° |
| CAO | CAR | HAR | 109.3° | 109.5° |
| CAR | CAO | CAH | 136.8° | 126.6° |
| CAR | CAO | CAQ | 131.0° | 126.4° |
| CAK | CAL | HAL | 108.0° | 109.4° |
| CAK | CAL | HALA | 107.1° | 109.5° |
| CAL | CAK | CAJ | 120.1° | 109.4° |
| CAL | CAK | HAK | 106.1° | 109.5° |
| CAL | CAK | HAKA | 103.6° | 109.5° |
| HAL | CAL | HALA | 112.9° | 109.5° |
| CAJ | CAK | HAK | 106.1° | 109.4° |
| CAJ | CAK | HAKA | 103.6° | 109.5° |
| CAK | CAJ | CAI | 113.1° | 109.5° |
| CAK | CAJ | HAJ | 108.2° | 109.5° |
| CAK | CAJ | HAJA | 107.5° | 109.5° |
| HAK | CAK | HAKA | 118.2° | 109.5° |
| CAI | CAJ | HAJ | 108.3° | 109.5° |
| CAI | CAJ | HAJA | 107.4° | 109.5° |
| CAJ | CAI | HAI | 109.5° | 109.5° |
| CAJ | CAI | HAIA | 109.4° | 109.5° |
| CAJ | CAI | HAIB | 109.4° | 109.5° |
| HAJ | CAJ | HAJA | 112.3° | 109.5° |
| HAI | CAI | HAIA | 109.5° | 109.5° |
| HAI | CAI | HAIB | 109.5° | 109.5° |
| HAIA | CAI | HAIB | 109.5° | 109.4° |
| CAH | CAO | CAQ | 92.0° | 107.0° |
| CAO | CAH | NM | 139.5° | 110.0° |
| CAO | CAH | HAH | 110.3° | 125.0° |
| CAO | CAQ | CAP | 106.6° | 106.0° |
| CAO | CAQ | CAG | 130.9° | 134.0° |
| CAP | CAQ | CAG | 122.5° | 119.9° |
| CAQ | CAP | CAF | 116.2° | 119.3° |
| CAQ | CAP | NM | 112.3° | 107.2° |
| CAQ | CAG | CAE | 119.3° | 119.8° |
| CAQ | CAG | HAG | 120.3° | 120.1° |
| CAE | CAG | HAG | 120.4° | 120.1° |
| CAG | CAE | CAD | 118.6° | 120.5° |
| CAG | CAE | HAE | 120.7° | 119.8° |
| CAD | CAE | HAE | 120.7° | 119.7° |
| CAE | CAD | CAF | 123.2° | 120.7° |
| CAE | CAD | HAD | 118.4° | 119.6° |
| CAF | CAD | HAD | 118.4° | 119.7° |
| CAD | CAF | CAP | 120.2° | 119.8° |
| CAD | CAF | HAF | 119.9° | 120.1° |
| CAP | CAF | HAF | 119.9° | 120.1° |
| CAF | CAP | NM | 131.5° | 133.5° |
| CAP | NM | CAH | 89.5° | 109.8° |
| CAP | NM | HNM | 135.3° | 125.0° |
| NM | CAH | HAH | 110.2° | 125.0° |
| CAH | NM | HNM | 135.2° | 125.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | CAN | OAB | CAR | 177.1° | 180.0° |
| OAC | CAN | CAR | CAL | 139.2° | 60.0° |
| OAC | CAN | CAR | CAO | 94.4° | 180.0° |
| OAC | CAN | CAR | HAR | 24.6° | 60.0° |
| HOAC | OAC | CAN | OAB | 0.0° | 0.0° |
| HOAC | OAC | CAN | CAR | 176.9° | 180.0° |
| OAB | CAN | CAR | CAL | 43.8° | 120.0° |
| OAB | CAN | CAR | CAO | 82.5° | 0.0° |
| OAB | CAN | CAR | HAR | 158.4° | 120.0° |
| CAN | CAR | CAL | CAO | 121.6° | 120.0° |
| CAN | CAR | CAL | HAR | 120.1° | 120.0° |
| CAN | CAR | CAO | HAR | 120.6° | 120.0° |
| CAN | CAR | CAL | CAK | 134.6° | 65.0° |
| CAN | CAR | CAL | HAL | 14.7° | 55.0° |
| CAN | CAR | CAL | HALA | 107.3° | 175.0° |
| CAN | CAR | CAO | CAH | 89.0° | 60.3° |
| CAN | CAR | CAO | CAQ | 83.7° | 120.0° |
| CAL | CAR | CAO | HAR | 114.4° | 120.0° |
| CAR | CAL | CAK | HAL | 120.0° | 120.0° |
| CAR | CAL | CAK | HALA | 118.1° | 120.0° |
| CAR | CAL | HAL | HALA | 118.2° | 120.0° |
| CAR | CAL | CAK | CAJ | 124.4° | 180.0° |
| CAR | CAL | CAK | HAK | 115.6° | 60.1° |
| CAR | CAL | CAK | HAKA | 9.6° | 60.0° |
| CAL | CAR | CAO | CAH | 35.9° | 59.7° |
| CAL | CAR | CAO | CAQ | 151.3° | 120.0° |
| CAO | CAR | CAL | CAK | 103.8° | 175.1° |
| CAO | CAR | CAL | HAL | 136.2° | 65.0° |
| CAO | CAR | CAL | HALA | 14.3° | 55.1° |
| CAR | CAO | CAH | CAQ | 174.5° | 179.7° |
| CAR | CAO | CAQ | CAP | 176.5° | 180.0° |
| CAR | CAO | CAQ | CAG | 3.8° | 0.0° |
| CAR | CAO | CAH | NM | 176.7° | 179.8° |
| CAR | CAO | CAH | HAH | 3.3° | 0.0° |
| HAR | CAR | CAL | CAK | 14.5° | 55.0° |
| HAR | CAR | CAL | HAL | 105.5° | 174.9° |
| HAR | CAR | CAL | HALA | 132.6° | 65.0° |
| HAR | CAR | CAO | CAH | 150.3° | 179.7° |
| HAR | CAR | CAO | CAQ | 36.9° | 0.0° |
| CAK | CAL | HAL | HALA | 118.2° | 120.0° |
| CAL | CAK | CAJ | HAK | 120.0° | 120.0° |
| CAL | CAK | CAJ | HAKA | 114.8° | 120.0° |
| CAL | CAK | HAK | HAKA | 115.6° | 120.1° |
| CAL | CAK | CAJ | CAI | 160.2° | 180.0° |
| CAL | CAK | CAJ | HAJ | 79.7° | 60.0° |
| CAL | CAK | CAJ | HAJA | 41.8° | 60.0° |
| HAL | CAL | CAK | CAJ | 4.4° | 60.0° |
| HAL | CAL | CAK | HAK | 124.4° | 180.0° |
| HAL | CAL | CAK | HAKA | 110.4° | 60.0° |
| HALA | CAL | CAK | CAJ | 117.5° | 60.0° |
| HALA | CAL | CAK | HAK | 2.5° | 60.0° |
| HALA | CAL | CAK | HAKA | 127.7° | 180.0° |
| CAJ | CAK | HAK | HAKA | 115.6° | 120.0° |
| CAK | CAJ | CAI | HAJ | 120.0° | 120.0° |
| CAK | CAJ | CAI | HAJA | 118.4° | 120.0° |
| CAK | CAJ | HAJ | HAJA | 118.5° | 120.0° |
| CAK | CAJ | CAI | HAI | 52.5° | 60.0° |
| CAK | CAJ | CAI | HAIA | 172.5° | 60.0° |
| CAK | CAJ | CAI | HAIB | 67.5° | 180.0° |
| HAK | CAK | CAJ | CAI | 40.2° | 60.0° |
| HAK | CAK | CAJ | HAJ | 160.2° | 180.0° |
| HAK | CAK | CAJ | HAJA | 78.2° | 60.0° |
| HAKA | CAK | CAJ | CAI | 85.0° | 60.0° |
| HAKA | CAK | CAJ | HAJ | 35.1° | 60.0° |
| HAKA | CAK | CAJ | HAJA | 156.6° | 180.0° |
| CAI | CAJ | HAJ | HAJA | 118.5° | 120.0° |
| CAJ | CAI | HAI | HAIA | 120.0° | 120.0° |
| CAJ | CAI | HAI | HAIB | 120.0° | 120.0° |
| CAJ | CAI | HAIA | HAIB | 120.0° | 120.0° |
| HAJ | CAJ | CAI | HAI | 67.5° | 180.0° |
| HAJ | CAJ | CAI | HAIA | 52.5° | 60.0° |
| HAJ | CAJ | CAI | HAIB | 172.5° | 60.0° |
| HAJA | CAJ | CAI | HAI | 170.9° | 60.0° |
| HAJA | CAJ | CAI | HAIA | 69.1° | 180.0° |
| HAJA | CAJ | CAI | HAIB | 51.0° | 60.1° |
| HAI | CAI | HAIA | HAIB | 120.0° | 120.0° |
| CAH | CAO | CAQ | CAP | 1.4° | 0.3° |
| CAH | CAO | CAQ | CAG | 178.8° | 179.8° |
| CAO | CAH | NM | CAP | 1.6° | 0.4° |
| CAO | CAH | NM | HAH | 180.0° | 179.9° |
| CAO | CAH | NM | HNM | 178.4° | 179.8° |
| CAO | CAQ | CAP | CAG | 179.8° | 180.0° |
| CAO | CAQ | CAG | CAE | 179.5° | 180.0° |
| CAO | CAQ | CAG | HAG | 0.5° | 0.0° |
| CAO | CAQ | CAP | CAF | 179.3° | 180.0° |
| CAO | CAQ | CAP | NM | 1.1° | 0.0° |
| CAQ | CAO | CAH | NM | 2.2° | 0.4° |
| CAQ | CAO | CAH | HAH | 177.8° | 179.7° |
| CAP | CAQ | CAG | CAE | 0.2° | 0.1° |
| CAP | CAQ | CAG | HAG | 179.8° | 180.0° |
| CAQ | CAP | CAF | CAD | 0.2° | 0.0° |
| CAQ | CAP | CAF | NM | 179.5° | 179.9° |
| CAQ | CAP | CAF | HAF | 179.8° | 180.0° |
| CAQ | CAP | NM | CAH | 0.1° | 0.2° |
| CAQ | CAP | NM | HNM | 180.0° | 180.0° |
| CAQ | CAG | CAE | HAG | 180.0° | 180.0° |
| CAQ | CAG | CAE | CAD | 0.3° | 0.0° |
| CAQ | CAG | CAE | HAE | 179.7° | 180.0° |
| CAG | CAQ | CAP | CAF | 0.4° | 0.0° |
| CAG | CAQ | CAP | NM | 179.1° | 180.0° |
| CAG | CAE | CAD | HAE | 180.0° | 180.0° |
| CAG | CAE | CAD | CAF | 0.6° | 0.0° |
| CAG | CAE | CAD | HAD | 179.4° | 180.0° |
| HAG | CAG | CAE | CAD | 179.7° | 180.0° |
| HAG | CAG | CAE | HAE | 0.3° | 0.0° |
| CAE | CAD | CAF | HAD | 180.0° | 180.0° |
| CAE | CAD | CAF | CAP | 0.3° | 0.0° |
| CAE | CAD | CAF | HAF | 179.7° | 180.0° |
| HAE | CAE | CAD | CAF | 179.4° | 180.0° |
| HAE | CAE | CAD | HAD | 0.6° | 0.0° |
| CAD | CAF | CAP | HAF | 180.0° | 180.0° |
| CAD | CAF | CAP | NM | 179.3° | 180.0° |
| HAD | CAD | CAF | CAP | 179.6° | 180.0° |
| HAD | CAD | CAF | HAF | 0.4° | 0.0° |
| CAF | CAP | NM | CAH | 179.6° | 179.7° |
| CAF | CAP | NM | HNM | 0.5° | 0.0° |
| HAF | CAF | CAP | NM | 0.7° | 0.1° |
| CAP | NM | CAH | HNM | 179.9° | 179.7° |
| CAP | NM | CAH | HAH | 178.5° | 179.7° |
| HAH | CAH | NM | HNM | 1.6° | 0.0° |
