2S3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | CAM | sing | 1.34Å | 1.43Å | |
| CAM | OAB | doub | 1.21Å | 1.25Å | |
| CAM | CAQ | sing | 1.51Å | 1.51Å | |
| CAQ | CAK | sing | 1.53Å | 1.52Å | |
| CAQ | CAN | sing | 1.51Å | 1.50Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| CAK | CAJ | sing | 1.53Å | 1.53Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| CAJ | CAI | sing | 1.53Å | 1.51Å | |
| 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 | |
| CAN | CAP | sing | 1.47Å | 1.38Å | Aromatic |
| CAN | CAH | doub | 1.34Å | 1.45Å | Aromatic |
| CAP | CAG | doub | 1.40Å | 1.44Å | Aromatic |
| CAP | CAO | sing | 1.41Å | 1.40Å | Aromatic |
| CAG | CAE | sing | 1.37Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAE | CAD | doub | 1.39Å | 1.38Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAD | CAF | sing | 1.38Å | 1.42Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAF | CAO | doub | 1.39Å | 1.43Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAO | NL | sing | 1.38Å | 1.40Å | Aromatic |
| NL | CAH | sing | 1.37Å | 1.39Å | Aromatic |
| NL | HNL | sing | 0.97Å | 1.00Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| OAC | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | CAM | OAB | 123.5° | 120.0° |
| OAC | CAM | CAQ | 124.8° | 120.0° |
| CAM | OAC | H15 | 109.5° | 117.0° |
| OAB | CAM | CAQ | 111.7° | 120.0° |
| CAM | CAQ | CAK | 109.2° | 109.5° |
| CAM | CAQ | CAN | 107.4° | 109.4° |
| CAM | CAQ | HAQ | 112.9° | 109.5° |
| CAK | CAQ | CAN | 114.4° | 109.5° |
| CAK | CAQ | HAQ | 105.6° | 109.5° |
| CAQ | CAK | CAJ | 112.5° | 109.5° |
| CAQ | CAK | HAK | 108.5° | 109.5° |
| CAQ | CAK | HAKA | 107.8° | 109.5° |
| CAN | CAQ | HAQ | 107.4° | 109.5° |
| CAQ | CAN | CAP | 131.9° | 126.5° |
| CAQ | CAN | CAH | 119.5° | 126.5° |
| CAJ | CAK | HAK | 108.5° | 109.5° |
| CAJ | CAK | HAKA | 107.8° | 109.5° |
| CAK | CAJ | CAI | 116.1° | 109.5° |
| CAK | CAJ | HAJ | 107.3° | 109.5° |
| CAK | CAJ | HAJA | 105.8° | 109.4° |
| HAK | CAK | HAKA | 111.8° | 109.4° |
| CAI | CAJ | HAJ | 107.3° | 109.4° |
| CAI | CAJ | HAJA | 105.8° | 109.4° |
| CAJ | CAI | HAI | 109.5° | 109.5° |
| CAJ | CAI | HAIA | 109.5° | 109.5° |
| CAJ | CAI | HAIB | 109.5° | 109.5° |
| HAJ | CAJ | HAJA | 114.8° | 109.5° |
| HAI | CAI | HAIA | 109.4° | 109.4° |
| HAI | CAI | HAIB | 109.5° | 109.5° |
| HAIA | CAI | HAIB | 109.5° | 109.4° |
| CAP | CAN | CAH | 108.4° | 107.0° |
| CAN | CAP | CAG | 128.5° | 134.0° |
| CAN | CAP | CAO | 107.5° | 106.0° |
| CAN | CAH | NL | 106.4° | 109.9° |
| CAN | CAH | HAH | 126.8° | 125.1° |
| CAG | CAP | CAO | 124.0° | 120.0° |
| CAP | CAG | CAE | 117.8° | 119.8° |
| CAP | CAG | HAG | 121.1° | 120.1° |
| CAP | CAO | CAF | 117.4° | 119.3° |
| CAP | CAO | NL | 109.6° | 107.2° |
| CAE | CAG | HAG | 121.1° | 120.1° |
| CAG | CAE | CAD | 118.8° | 120.5° |
| CAG | CAE | HAE | 120.6° | 119.8° |
| CAD | CAE | HAE | 120.6° | 119.7° |
| CAE | CAD | CAF | 124.6° | 120.7° |
| CAE | CAD | HAD | 117.7° | 119.7° |
| CAF | CAD | HAD | 117.7° | 119.7° |
| CAD | CAF | CAO | 117.3° | 119.8° |
| CAD | CAF | HAF | 121.4° | 120.1° |
| CAO | CAF | HAF | 121.3° | 120.1° |
| CAF | CAO | NL | 132.9° | 133.5° |
| CAO | NL | CAH | 108.0° | 109.9° |
| CAO | NL | HNL | 126.0° | 125.1° |
| CAH | NL | HNL | 126.0° | 125.0° |
| NL | CAH | HAH | 126.8° | 125.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | CAM | OAB | CAQ | 178.8° | 180.0° |
| OAC | CAM | CAQ | CAK | 132.7° | 180.0° |
| OAC | CAM | CAQ | CAN | 102.7° | 60.0° |
| OAC | CAM | CAQ | HAQ | 15.6° | 60.0° |
| OAB | CAM | CAQ | CAK | 48.5° | 0.0° |
| OAB | CAM | CAQ | CAN | 76.1° | 120.0° |
| OAB | CAM | CAQ | HAQ | 165.7° | 120.0° |
| OAB | CAM | OAC | H15 | 0.0° | 0.0° |
| CAM | CAQ | CAK | CAN | 120.4° | 120.0° |
| CAM | CAQ | CAK | HAQ | 121.6° | 120.0° |
| CAM | CAQ | CAN | HAQ | 121.7° | 120.0° |
| CAM | CAQ | CAK | CAJ | 134.9° | 65.0° |
| CAM | CAQ | CAK | HAK | 105.1° | 55.0° |
| CAM | CAQ | CAK | HAKA | 16.1° | 174.9° |
| CAM | CAQ | CAN | CAP | 92.8° | 120.0° |
| CAM | CAQ | CAN | CAH | 83.2° | 60.4° |
| CAQ | CAM | OAC | H15 | 178.6° | 180.0° |
| CAK | CAQ | CAN | HAQ | 116.9° | 120.0° |
| CAQ | CAK | CAJ | HAK | 120.0° | 120.0° |
| CAQ | CAK | CAJ | HAKA | 118.7° | 120.0° |
| CAQ | CAK | HAK | HAKA | 118.8° | 120.0° |
| CAQ | CAK | CAJ | CAI | 96.8° | 180.0° |
| CAQ | CAK | CAJ | HAJ | 23.2° | 60.0° |
| CAQ | CAK | CAJ | HAJA | 146.2° | 60.0° |
| CAK | CAQ | CAN | CAP | 145.8° | 120.0° |
| CAK | CAQ | CAN | CAH | 38.2° | 59.7° |
| CAN | CAQ | CAK | CAJ | 14.4° | 175.0° |
| CAN | CAQ | CAK | HAK | 134.4° | 65.0° |
| CAN | CAQ | CAK | HAKA | 104.3° | 55.0° |
| CAQ | CAN | CAP | CAH | 176.3° | 179.7° |
| CAQ | CAN | CAP | CAG | 2.9° | 0.0° |
| CAQ | CAN | CAP | CAO | 177.1° | 180.0° |
| CAQ | CAN | CAH | NL | 179.5° | 179.9° |
| CAQ | CAN | CAH | HAH | 0.5° | 0.1° |
| HAQ | CAQ | CAK | CAJ | 103.5° | 55.0° |
| HAQ | CAQ | CAK | HAK | 16.5° | 175.0° |
| HAQ | CAQ | CAK | HAKA | 137.7° | 65.0° |
| HAQ | CAQ | CAN | CAP | 28.9° | 0.0° |
| HAQ | CAQ | CAN | CAH | 155.1° | 179.7° |
| CAJ | CAK | HAK | HAKA | 118.8° | 120.0° |
| CAK | CAJ | CAI | HAJ | 120.0° | 120.1° |
| CAK | CAJ | CAI | HAJA | 117.0° | 120.0° |
| CAK | CAJ | HAJ | HAJA | 117.2° | 120.0° |
| CAK | CAJ | CAI | HAI | 81.0° | 59.9° |
| CAK | CAJ | CAI | HAIA | 159.0° | 60.0° |
| CAK | CAJ | CAI | HAIB | 38.9° | 180.0° |
| HAK | CAK | CAJ | CAI | 143.2° | 60.0° |
| HAK | CAK | CAJ | HAJ | 96.8° | 180.0° |
| HAK | CAK | CAJ | HAJA | 26.2° | 60.0° |
| HAKA | CAK | CAJ | CAI | 21.9° | 60.0° |
| HAKA | CAK | CAJ | HAJ | 141.9° | 60.0° |
| HAKA | CAK | CAJ | HAJA | 95.1° | 180.0° |
| CAI | CAJ | HAJ | HAJA | 117.3° | 119.9° |
| CAJ | CAI | HAI | HAIA | 120.0° | 120.0° |
| CAJ | CAI | HAI | HAIB | 120.0° | 120.1° |
| CAJ | CAI | HAIA | HAIB | 120.0° | 120.1° |
| HAJ | CAJ | CAI | HAI | 38.9° | 180.0° |
| HAJ | CAJ | CAI | HAIA | 81.1° | 60.1° |
| HAJ | CAJ | CAI | HAIB | 158.9° | 59.9° |
| HAJA | CAJ | CAI | HAI | 162.0° | 60.0° |
| HAJA | CAJ | CAI | HAIA | 42.0° | 180.0° |
| HAJA | CAJ | CAI | HAIB | 78.0° | 60.0° |
| HAI | CAI | HAIA | HAIB | 120.0° | 119.9° |
| CAN | CAP | CAG | CAO | 179.9° | 180.0° |
| CAN | CAP | CAG | CAE | 179.7° | 179.9° |
| CAN | CAP | CAG | HAG | 0.3° | 0.0° |
| CAN | CAP | CAO | CAF | 178.7° | 180.0° |
| CAN | CAP | CAO | NL | 1.5° | 0.0° |
| CAP | CAN | CAH | NL | 2.7° | 0.4° |
| CAP | CAN | CAH | HAH | 177.3° | 179.8° |
| CAH | CAN | CAP | CAG | 179.2° | 179.7° |
| CAH | CAN | CAP | CAO | 0.7° | 0.3° |
| CAN | CAH | NL | CAO | 3.6° | 0.4° |
| CAN | CAH | NL | HAH | 180.0° | 179.8° |
| CAN | CAH | NL | HNL | 176.5° | 179.8° |
| CAP | CAG | CAE | HAG | 180.0° | 179.9° |
| CAP | CAG | CAE | CAD | 0.4° | 0.1° |
| CAP | CAG | CAE | HAE | 179.6° | 180.0° |
| CAG | CAP | CAO | CAF | 1.3° | 0.0° |
| CAG | CAP | CAO | NL | 178.6° | 180.0° |
| CAO | CAP | CAG | CAE | 0.4° | 0.1° |
| CAO | CAP | CAG | HAG | 179.6° | 180.0° |
| CAP | CAO | CAF | CAD | 1.5° | 0.0° |
| CAP | CAO | CAF | NL | 176.5° | 179.9° |
| CAP | CAO | CAF | HAF | 178.5° | 179.9° |
| CAP | CAO | NL | CAH | 3.2° | 0.2° |
| CAP | CAO | NL | HNL | 176.8° | 180.0° |
| CAG | CAE | CAD | HAE | 180.0° | 179.9° |
| CAG | CAE | CAD | CAF | 0.2° | 0.0° |
| CAG | CAE | CAD | HAD | 179.8° | 179.9° |
| HAG | CAG | CAE | CAD | 179.6° | 180.0° |
| HAG | CAG | CAE | HAE | 0.4° | 0.1° |
| CAE | CAD | CAF | HAD | 180.0° | 179.9° |
| CAE | CAD | CAF | CAO | 0.8° | 0.0° |
| CAE | CAD | CAF | HAF | 179.2° | 179.9° |
| HAE | CAE | CAD | CAF | 179.9° | 180.0° |
| HAE | CAE | CAD | HAD | 0.1° | 0.0° |
| CAD | CAF | CAO | HAF | 180.0° | 179.9° |
| CAD | CAF | CAO | NL | 177.9° | 179.9° |
| HAD | CAD | CAF | CAO | 179.2° | 179.9° |
| HAD | CAD | CAF | HAF | 0.8° | 0.0° |
| CAF | CAO | NL | CAH | 179.9° | 179.7° |
| CAF | CAO | NL | HNL | 0.1° | 0.1° |
| HAF | CAF | CAO | NL | 2.1° | 0.2° |
| CAO | NL | CAH | HNL | 180.0° | 179.8° |
| CAO | NL | CAH | HAH | 176.4° | 179.8° |
| HNL | NL | CAH | HAH | 3.5° | 0.0° |
