BS4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | CAP | sing | 1.40Å | 1.41Å | |
| OAB | CAO | doub | 1.22Å | 1.22Å | |
| OAC | SAS | doub | 1.42Å | 1.52Å | |
| OAD | SAS | doub | 1.42Å | 1.52Å | |
| CAE | CAF | doub | 1.38Å | 1.41Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.41Å | Aromatic |
| CAF | CAH | sing | 1.38Å | 1.41Å | Aromatic |
| CAG | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| CAH | CAQ | doub | 1.40Å | 1.41Å | Aromatic |
| CAI | CAQ | sing | 1.40Å | 1.41Å | Aromatic |
| CAJ | CAL | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAP | sing | 1.39Å | 1.42Å | Aromatic |
| CAK | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAK | CAP | doub | 1.39Å | 1.42Å | Aromatic |
| CAL | CAR | sing | 1.38Å | 1.41Å | Aromatic |
| CAM | CAR | doub | 1.38Å | 1.41Å | Aromatic |
| NAN | CAO | sing | 1.35Å | 1.42Å | |
| NAN | SAS | sing | 1.66Å | 1.68Å | |
| CAO | CAQ | sing | 1.48Å | 1.50Å | |
| CAR | SAS | sing | 1.76Å | 1.76Å | |
| NAA | HNAA | sing | 0.97Å | 1.00Å | |
| NAA | HNAB | sing | 0.97Å | 1.00Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| NAN | HNAN | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAA | CAP | CAJ | 120.9° | 120.1° |
| NAA | CAP | CAK | 119.8° | 120.1° |
| CAP | NAA | HNAA | 109.5° | 120.0° |
| CAP | NAA | HNAB | 109.5° | 120.0° |
| OAB | CAO | NAN | 124.4° | 120.0° |
| OAB | CAO | CAQ | 121.3° | 120.0° |
| OAC | SAS | OAD | 110.6° | 123.2° |
| OAC | SAS | NAN | 109.5° | 106.4° |
| OAC | SAS | CAR | 109.2° | 106.4° |
| OAD | SAS | NAN | 111.3° | 106.4° |
| OAD | SAS | CAR | 109.8° | 106.4° |
| CAF | CAE | CAG | 120.4° | 120.3° |
| CAE | CAF | CAH | 120.0° | 120.2° |
| CAF | CAE | HAE | 119.8° | 119.9° |
| CAE | CAF | HAF | 120.0° | 119.9° |
| CAE | CAG | CAI | 120.0° | 120.2° |
| CAG | CAE | HAE | 119.8° | 119.8° |
| CAE | CAG | HAG | 120.0° | 119.9° |
| CAF | CAH | CAQ | 119.7° | 119.8° |
| CAH | CAF | HAF | 120.0° | 119.9° |
| CAF | CAH | HAH | 120.1° | 120.1° |
| CAG | CAI | CAQ | 119.7° | 119.8° |
| CAI | CAG | HAG | 120.0° | 119.9° |
| CAG | CAI | HAI | 120.1° | 120.1° |
| CAH | CAQ | CAI | 120.2° | 119.7° |
| CAH | CAQ | CAO | 119.5° | 120.1° |
| CAQ | CAH | HAH | 120.1° | 120.1° |
| CAI | CAQ | CAO | 120.4° | 120.2° |
| CAQ | CAI | HAI | 120.1° | 120.0° |
| CAL | CAJ | CAP | 120.0° | 120.0° |
| CAJ | CAL | CAR | 120.4° | 120.0° |
| CAL | CAJ | HAJ | 120.0° | 120.0° |
| CAJ | CAL | HAL | 119.8° | 120.0° |
| CAJ | CAP | CAK | 119.3° | 119.9° |
| CAP | CAJ | HAJ | 120.0° | 120.1° |
| CAM | CAK | CAP | 120.3° | 119.9° |
| CAK | CAM | CAR | 120.0° | 120.1° |
| CAM | CAK | HAK | 119.8° | 120.1° |
| CAK | CAM | HAM | 120.0° | 120.0° |
| CAP | CAK | HAK | 119.8° | 120.0° |
| CAL | CAR | CAM | 120.0° | 120.2° |
| CAL | CAR | SAS | 119.1° | 119.9° |
| CAR | CAL | HAL | 119.8° | 120.0° |
| CAM | CAR | SAS | 121.0° | 120.0° |
| CAR | CAM | HAM | 120.0° | 119.9° |
| CAO | NAN | SAS | 116.9° | 120.0° |
| NAN | CAO | CAQ | 114.3° | 120.0° |
| CAO | NAN | HNAN | 121.6° | 120.0° |
| NAN | SAS | CAR | 106.3° | 107.2° |
| SAS | NAN | HNAN | 121.5° | 120.0° |
| HNAA | NAA | HNAB | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAA | CAP | CAJ | CAL | 179.9° | 180.0° |
| NAA | CAP | CAJ | CAK | 179.4° | 180.0° |
| NAA | CAP | CAK | CAM | 179.9° | 180.0° |
| CAP | NAA | HNAA | HNAB | 120.0° | 179.8° |
| NAA | CAP | CAJ | HAJ | 0.1° | 0.3° |
| NAA | CAP | CAK | HAK | 0.1° | 0.0° |
| OAB | CAO | CAQ | CAH | 25.5° | 0.1° |
| OAB | CAO | CAQ | CAI | 153.7° | 180.0° |
| OAB | CAO | NAN | CAQ | 179.9° | 179.9° |
| OAB | CAO | NAN | SAS | 1.4° | 0.1° |
| OAB | CAO | NAN | HNAN | 178.5° | 180.0° |
| OAC | SAS | OAD | NAN | 121.9° | 123.0° |
| OAC | SAS | OAD | CAR | 120.6° | 123.0° |
| OAC | SAS | CAR | CAL | 56.3° | 23.5° |
| OAC | SAS | CAR | CAM | 124.8° | 156.4° |
| OAC | SAS | NAN | CAO | 178.6° | 178.5° |
| OAC | SAS | NAN | CAR | 117.9° | 113.6° |
| OAC | SAS | NAN | HNAN | 1.4° | 1.4° |
| OAD | SAS | CAR | CAL | 177.8° | 156.5° |
| OAD | SAS | CAR | CAM | 3.4° | 23.5° |
| OAD | SAS | NAN | CAO | 58.8° | 48.5° |
| OAD | SAS | NAN | CAR | 119.5° | 113.5° |
| OAD | SAS | NAN | HNAN | 121.1° | 131.5° |
| CAF | CAE | CAG | HAE | 180.0° | 179.8° |
| CAE | CAF | CAH | HAF | 180.0° | 180.0° |
| CAF | CAE | CAG | CAI | 0.3° | 0.0° |
| CAE | CAF | CAH | CAQ | 0.3° | 0.0° |
| CAF | CAE | CAG | HAG | 179.7° | 180.0° |
| CAE | CAF | CAH | HAH | 179.8° | 180.0° |
| CAG | CAE | CAF | CAH | 0.1° | 0.0° |
| CAE | CAG | CAI | HAG | 180.0° | 179.9° |
| CAE | CAG | CAI | CAQ | 0.1° | 0.0° |
| CAG | CAE | CAF | HAF | 179.9° | 180.0° |
| CAE | CAG | CAI | HAI | 179.9° | 179.9° |
| CAF | CAH | CAQ | HAH | 180.0° | 180.0° |
| CAF | CAH | CAQ | CAI | 0.5° | 0.0° |
| CAF | CAH | CAQ | CAO | 179.6° | 180.0° |
| CAH | CAF | CAE | HAE | 179.8° | 179.7° |
| CAG | CAI | CAQ | CAH | 0.3° | 0.0° |
| CAG | CAI | CAQ | HAI | 180.0° | 180.0° |
| CAG | CAI | CAQ | CAO | 179.5° | 180.0° |
| CAI | CAG | CAE | HAE | 179.7° | 179.7° |
| CAH | CAQ | CAI | CAO | 179.1° | 180.0° |
| CAH | CAQ | CAO | NAN | 154.5° | 180.0° |
| CAQ | CAH | CAF | HAF | 179.7° | 180.0° |
| CAH | CAQ | CAI | HAI | 179.7° | 179.9° |
| CAI | CAQ | CAO | NAN | 26.4° | 0.1° |
| CAQ | CAI | CAG | HAG | 179.9° | 180.0° |
| CAI | CAQ | CAH | HAH | 179.5° | 180.0° |
| CAL | CAJ | CAP | HAJ | 180.0° | 179.6° |
| CAL | CAJ | CAP | CAK | 0.8° | 0.0° |
| CAJ | CAL | CAR | HAL | 180.0° | 180.0° |
| CAJ | CAL | CAR | CAM | 1.0° | 0.0° |
| CAJ | CAL | CAR | SAS | 179.8° | 179.9° |
| CAJ | CAP | CAK | CAM | 0.7° | 0.0° |
| CAP | CAJ | CAL | CAR | 0.9° | 0.1° |
| CAJ | CAP | NAA | HNAA | 180.0° | 0.1° |
| CAJ | CAP | NAA | HNAB | 60.0° | 179.7° |
| CAJ | CAP | CAK | HAK | 179.3° | 180.0° |
| CAP | CAJ | CAL | HAL | 179.1° | 180.0° |
| CAM | CAK | CAP | HAK | 180.0° | 180.0° |
| CAK | CAM | CAR | CAL | 0.9° | 0.0° |
| CAK | CAM | CAR | HAM | 180.0° | 180.0° |
| CAK | CAM | CAR | SAS | 179.7° | 179.9° |
| CAP | CAK | CAM | CAR | 0.8° | 0.0° |
| CAK | CAP | NAA | HNAA | 0.7° | 179.9° |
| CAK | CAP | NAA | HNAB | 119.3° | 0.2° |
| CAK | CAP | CAJ | HAJ | 179.3° | 179.7° |
| CAP | CAK | CAM | HAM | 179.2° | 180.0° |
| CAL | CAR | CAM | SAS | 178.8° | 180.0° |
| CAL | CAR | SAS | NAN | 61.8° | 90.0° |
| CAR | CAL | CAJ | HAJ | 179.1° | 179.7° |
| CAL | CAR | CAM | HAM | 179.0° | 180.0° |
| CAM | CAR | SAS | NAN | 117.1° | 90.0° |
| CAR | CAM | CAK | HAK | 179.2° | 180.0° |
| CAM | CAR | CAL | HAL | 179.0° | 180.0° |
| CAO | NAN | SAS | HNAN | 180.0° | 179.9° |
| CAO | NAN | SAS | CAR | 60.7° | 64.9° |
| SAS | NAN | CAO | CAQ | 178.6° | 180.0° |
| CAO | CAQ | CAH | HAH | 0.4° | 0.0° |
| CAO | CAQ | CAI | HAI | 0.5° | 0.0° |
| CAQ | CAO | NAN | HNAN | 1.4° | 0.1° |
| SAS | CAR | CAL | HAL | 0.2° | 0.0° |
| SAS | CAR | CAM | HAM | 0.2° | 0.1° |
| CAR | SAS | NAN | HNAN | 119.4° | 115.0° |
| HAE | CAE | CAF | HAF | 0.1° | 0.3° |
| HAE | CAE | CAG | HAG | 0.3° | 0.2° |
| HAF | CAF | CAH | HAH | 0.2° | 0.0° |
| HAG | CAG | CAI | HAI | 0.1° | 0.0° |
| HAJ | CAJ | CAL | HAL | 0.9° | 0.4° |
| HAK | CAK | CAM | HAM | 0.8° | 0.0° |
