SB2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S1 | doub | 1.42Å | 1.61Å | |
| C1 | S1 | sing | 1.81Å | 1.83Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C1 | H13 | sing | 1.09Å | 1.11Å | |
| S1 | CA3 | sing | 1.76Å | 1.76Å | |
| CA1 | CA2 | doub | 1.38Å | 1.41Å | Aromatic |
| CA1 | CA6 | sing | 1.40Å | 1.45Å | Aromatic |
| CA1 | HA1 | sing | 1.08Å | 1.10Å | |
| CA2 | CA3 | sing | 1.38Å | 1.42Å | Aromatic |
| CA2 | HA2 | sing | 1.08Å | 1.10Å | |
| CA3 | CA4 | doub | 1.38Å | 1.42Å | Aromatic |
| CA4 | CA5 | sing | 1.38Å | 1.41Å | Aromatic |
| CA4 | HA4 | sing | 1.08Å | 1.10Å | |
| CA5 | CA6 | doub | 1.40Å | 1.45Å | Aromatic |
| CA5 | HA5 | sing | 1.08Å | 1.10Å | |
| CA6 | CC2 | sing | 1.48Å | 1.44Å | Aromatic |
| NB1 | CB2 | doub | 1.32Å | 1.35Å | Aromatic |
| NB1 | CB6 | sing | 1.32Å | 1.35Å | Aromatic |
| CB2 | CB3 | sing | 1.38Å | 1.43Å | Aromatic |
| CB2 | HB2 | sing | 1.08Å | 1.10Å | |
| CB3 | CB4 | doub | 1.40Å | 1.45Å | Aromatic |
| CB3 | HB3 | sing | 1.08Å | 1.10Å | |
| CB4 | CB5 | sing | 1.40Å | 1.47Å | Aromatic |
| CB4 | CC5 | sing | 1.47Å | 1.47Å | Aromatic |
| CB5 | CB6 | doub | 1.38Å | 1.42Å | Aromatic |
| CB5 | HB5 | sing | 1.08Å | 1.10Å | |
| CB6 | HB6 | sing | 1.08Å | 1.10Å | |
| NC1 | CC2 | sing | 1.36Å | 1.39Å | Aromatic |
| NC1 | CC5 | sing | 1.38Å | 1.41Å | Aromatic |
| NC1 | HN1 | sing | 0.97Å | 1.02Å | |
| CC2 | NC3 | doub | 1.31Å | 1.37Å | Aromatic |
| NC3 | CC4 | sing | 1.34Å | 1.40Å | Aromatic |
| CC4 | CC5 | doub | 1.39Å | 1.49Å | Aromatic |
| CC4 | CD6 | sing | 1.48Å | 1.41Å | Aromatic |
| CD1 | CD2 | doub | 1.38Å | 1.40Å | Aromatic |
| CD1 | CD6 | sing | 1.39Å | 1.43Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| CD2 | CD3 | sing | 1.39Å | 1.42Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CD3 | CD4 | doub | 1.39Å | 1.43Å | Aromatic |
| CD3 | FD3 | sing | 1.35Å | 1.37Å | |
| CD4 | CD5 | sing | 1.38Å | 1.42Å | Aromatic |
| CD4 | HD4 | sing | 1.08Å | 1.10Å | |
| CD5 | CD6 | doub | 1.39Å | 1.45Å | Aromatic |
| CD5 | HD5 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | C1 | 112.4° | 109.5° |
| O2 | S1 | CA3 | 114.3° | 103.0° |
| S1 | C1 | H11 | 112.3° | 109.5° |
| S1 | C1 | H12 | 111.1° | 109.5° |
| S1 | C1 | H13 | 111.1° | 109.5° |
| C1 | S1 | CA3 | 109.4° | 103.0° |
| H11 | C1 | H12 | 111.2° | 109.4° |
| H11 | C1 | H13 | 111.2° | 109.5° |
| H12 | C1 | H13 | 99.2° | 109.5° |
| S1 | CA3 | CA2 | 119.3° | 119.9° |
| S1 | CA3 | CA4 | 118.8° | 119.8° |
| CA2 | CA1 | CA6 | 121.2° | 119.8° |
| CA2 | CA1 | HA1 | 118.2° | 120.1° |
| CA1 | CA2 | CA3 | 119.2° | 120.2° |
| CA1 | CA2 | HA2 | 120.2° | 119.9° |
| CA6 | CA1 | HA1 | 120.6° | 120.1° |
| CA1 | CA6 | CA5 | 117.2° | 119.7° |
| CA1 | CA6 | CC2 | 121.7° | 120.1° |
| CA3 | CA2 | HA2 | 120.7° | 119.9° |
| CA2 | CA3 | CA4 | 121.8° | 120.3° |
| CA3 | CA4 | CA5 | 118.8° | 120.2° |
| CA3 | CA4 | HA4 | 121.0° | 119.9° |
| CA5 | CA4 | HA4 | 120.2° | 119.9° |
| CA4 | CA5 | CA6 | 121.8° | 119.8° |
| CA4 | CA5 | HA5 | 117.5° | 120.1° |
| CA6 | CA5 | HA5 | 120.7° | 120.1° |
| CA5 | CA6 | CC2 | 121.0° | 120.1° |
| CA6 | CC2 | NC1 | 122.7° | 125.4° |
| CA6 | CC2 | NC3 | 120.8° | 125.4° |
| CB2 | NB1 | CB6 | 122.8° | 122.1° |
| NB1 | CB2 | CB3 | 120.9° | 120.9° |
| NB1 | CB2 | HB2 | 116.7° | 119.6° |
| NB1 | CB6 | CB5 | 120.7° | 120.9° |
| NB1 | CB6 | HB6 | 117.2° | 119.5° |
| CB3 | CB2 | HB2 | 122.4° | 119.5° |
| CB2 | CB3 | CB4 | 119.2° | 118.9° |
| CB2 | CB3 | HB3 | 119.8° | 120.5° |
| CB4 | CB3 | HB3 | 121.1° | 120.5° |
| CB3 | CB4 | CB5 | 116.8° | 118.2° |
| CB3 | CB4 | CC5 | 122.7° | 120.9° |
| CB5 | CB4 | CC5 | 120.5° | 120.9° |
| CB4 | CB5 | CB6 | 119.6° | 119.0° |
| CB4 | CB5 | HB5 | 121.8° | 120.5° |
| CB4 | CC5 | NC1 | 121.7° | 126.8° |
| CB4 | CC5 | CC4 | 131.5° | 126.8° |
| CB6 | CB5 | HB5 | 118.6° | 120.5° |
| CB5 | CB6 | HB6 | 122.1° | 119.5° |
| CC2 | NC1 | CC5 | 103.9° | 107.2° |
| CC2 | NC1 | HN1 | 127.7° | 126.4° |
| NC1 | CC2 | NC3 | 116.5° | 109.2° |
| CC5 | NC1 | HN1 | 128.5° | 126.4° |
| NC1 | CC5 | CC4 | 106.8° | 106.3° |
| CC2 | NC3 | CC4 | 103.6° | 109.5° |
| NC3 | CC4 | CC5 | 109.2° | 107.8° |
| NC3 | CC4 | CD6 | 119.2° | 126.1° |
| CC5 | CC4 | CD6 | 131.4° | 126.1° |
| CC4 | CD6 | CD1 | 118.2° | 120.1° |
| CC4 | CD6 | CD5 | 123.1° | 120.1° |
| CD2 | CD1 | CD6 | 121.0° | 119.9° |
| CD2 | CD1 | HD1 | 118.5° | 120.0° |
| CD1 | CD2 | CD3 | 120.0° | 120.1° |
| CD1 | CD2 | HD2 | 119.5° | 119.9° |
| CD6 | CD1 | HD1 | 120.5° | 120.1° |
| CD1 | CD6 | CD5 | 118.7° | 119.8° |
| CD3 | CD2 | HD2 | 120.5° | 119.9° |
| CD2 | CD3 | CD4 | 120.5° | 120.2° |
| CD2 | CD3 | FD3 | 118.5° | 119.9° |
| CD4 | CD3 | FD3 | 120.9° | 119.9° |
| CD3 | CD4 | CD5 | 119.6° | 120.1° |
| CD3 | CD4 | HD4 | 120.8° | 119.9° |
| CD5 | CD4 | HD4 | 119.7° | 120.0° |
| CD4 | CD5 | CD6 | 120.2° | 119.9° |
| CD4 | CD5 | HD5 | 118.9° | 120.0° |
| CD6 | CD5 | HD5 | 120.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | C1 | CA3 | 128.0° | 109.0° |
| O2 | S1 | C1 | H11 | 180.0° | 49.1° |
| O2 | S1 | C1 | H12 | 54.7° | 169.0° |
| O2 | S1 | C1 | H13 | 54.7° | 71.0° |
| O2 | S1 | CA3 | CA2 | 24.0° | 23.8° |
| O2 | S1 | CA3 | CA4 | 155.9° | 156.1° |
| S1 | C1 | H11 | H12 | 125.2° | 120.0° |
| S1 | C1 | H11 | H13 | 125.2° | 120.0° |
| S1 | C1 | H12 | H13 | 117.0° | 120.0° |
| C1 | S1 | CA3 | CA2 | 151.0° | 90.0° |
| C1 | S1 | CA3 | CA4 | 29.0° | 90.0° |
| H11 | C1 | H12 | H13 | 117.1° | 120.0° |
| H11 | C1 | S1 | CA3 | 52.0° | 60.0° |
| H12 | C1 | S1 | CA3 | 177.2° | 60.0° |
| H13 | C1 | S1 | CA3 | 73.3° | 180.0° |
| S1 | CA3 | CA2 | CA1 | 179.3° | 180.0° |
| S1 | CA3 | CA2 | CA4 | 179.9° | 179.9° |
| S1 | CA3 | CA2 | HA2 | 0.7° | 0.1° |
| S1 | CA3 | CA4 | CA5 | 179.5° | 180.0° |
| S1 | CA3 | CA4 | HA4 | 0.6° | 0.0° |
| CA2 | CA1 | CA6 | HA1 | 180.0° | 179.9° |
| CA1 | CA2 | CA3 | HA2 | 180.0° | 179.9° |
| CA1 | CA2 | CA3 | CA4 | 0.6° | 0.1° |
| CA2 | CA1 | CA6 | CA5 | 0.3° | 0.0° |
| CA2 | CA1 | CA6 | CC2 | 178.9° | 179.9° |
| CA6 | CA1 | CA2 | CA3 | 0.5° | 0.1° |
| CA6 | CA1 | CA2 | HA2 | 179.5° | 180.0° |
| CA1 | CA6 | CA5 | CA4 | 0.1° | 0.0° |
| CA1 | CA6 | CA5 | CC2 | 178.6° | 180.0° |
| CA1 | CA6 | CA5 | HA5 | 179.9° | 180.0° |
| CA1 | CA6 | CC2 | NC1 | 0.2° | 180.0° |
| CA1 | CA6 | CC2 | NC3 | 179.4° | 0.0° |
| HA1 | CA1 | CA2 | CA3 | 179.5° | 179.8° |
| HA1 | CA1 | CA2 | HA2 | 0.5° | 0.1° |
| HA1 | CA1 | CA6 | CA5 | 179.8° | 179.8° |
| HA1 | CA1 | CA6 | CC2 | 1.2° | 0.2° |
| CA2 | CA3 | CA4 | CA5 | 0.5° | 0.1° |
| CA2 | CA3 | CA4 | HA4 | 179.5° | 179.9° |
| HA2 | CA2 | CA3 | CA4 | 179.3° | 180.0° |
| CA3 | CA4 | CA5 | HA4 | 180.0° | 180.0° |
| CA3 | CA4 | CA5 | CA6 | 0.2° | 0.0° |
| CA3 | CA4 | CA5 | HA5 | 179.8° | 180.0° |
| CA4 | CA5 | CA6 | HA5 | 180.0° | 180.0° |
| CA4 | CA5 | CA6 | CC2 | 178.7° | 180.0° |
| HA4 | CA4 | CA5 | CA6 | 179.7° | 180.0° |
| HA4 | CA4 | CA5 | HA5 | 0.2° | 0.0° |
| CA5 | CA6 | CC2 | NC1 | 178.8° | 0.1° |
| CA5 | CA6 | CC2 | NC3 | 0.9° | 180.0° |
| HA5 | CA5 | CA6 | CC2 | 1.3° | 0.0° |
| CA6 | CC2 | NC1 | NC3 | 179.7° | 179.9° |
| CA6 | CC2 | NC1 | CC5 | 178.2° | 180.0° |
| CA6 | CC2 | NC1 | HN1 | 1.9° | 0.3° |
| CA6 | CC2 | NC3 | CC4 | 179.2° | 179.9° |
| NB1 | CB2 | CB3 | HB2 | 180.0° | 180.0° |
| NB1 | CB2 | CB3 | CB4 | 0.2° | 0.0° |
| NB1 | CB2 | CB3 | HB3 | 179.8° | 179.9° |
| CB2 | NB1 | CB6 | CB5 | 0.1° | 0.1° |
| CB2 | NB1 | CB6 | HB6 | 179.9° | 180.0° |
| CB6 | NB1 | CB2 | CB3 | 0.2° | 0.0° |
| CB6 | NB1 | CB2 | HB2 | 179.8° | 180.0° |
| NB1 | CB6 | CB5 | CB4 | 0.4° | 0.1° |
| NB1 | CB6 | CB5 | HB6 | 180.0° | 179.9° |
| NB1 | CB6 | CB5 | HB5 | 179.6° | 179.9° |
| CB2 | CB3 | CB4 | HB3 | 180.0° | 179.9° |
| CB2 | CB3 | CB4 | CB5 | 0.1° | 0.0° |
| CB2 | CB3 | CB4 | CC5 | 179.0° | 180.0° |
| HB2 | CB2 | CB3 | CB4 | 179.9° | 180.0° |
| HB2 | CB2 | CB3 | HB3 | 0.2° | 0.1° |
| CB3 | CB4 | CB5 | CC5 | 178.9° | 180.0° |
| CB3 | CB4 | CB5 | CB6 | 0.4° | 0.1° |
| CB3 | CB4 | CB5 | HB5 | 179.6° | 179.9° |
| CB3 | CB4 | CC5 | NC1 | 43.0° | 132.8° |
| CB3 | CB4 | CC5 | CC4 | 135.2° | 47.3° |
| HB3 | CB3 | CB4 | CB5 | 179.9° | 180.0° |
| HB3 | CB3 | CB4 | CC5 | 1.1° | 0.0° |
| CB4 | CB5 | CB6 | HB5 | 180.0° | 179.9° |
| CB4 | CB5 | CB6 | HB6 | 179.6° | 180.0° |
| CB5 | CB4 | CC5 | NC1 | 135.8° | 47.2° |
| CB5 | CB4 | CC5 | CC4 | 45.9° | 132.7° |
| CC5 | CB4 | CB5 | CB6 | 179.3° | 179.9° |
| CC5 | CB4 | CB5 | HB5 | 0.7° | 0.1° |
| CB4 | CC5 | NC1 | CC2 | 179.6° | 180.0° |
| CB4 | CC5 | NC1 | CC4 | 178.6° | 179.9° |
| CB4 | CC5 | NC1 | HN1 | 0.4° | 0.3° |
| CB4 | CC5 | CC4 | NC3 | 180.0° | 180.0° |
| CB4 | CC5 | CC4 | CD6 | 5.3° | 0.1° |
| HB5 | CB5 | CB6 | HB6 | 0.4° | 0.1° |
| CC2 | NC1 | CC5 | HN1 | 180.0° | 179.7° |
| NC1 | CC2 | NC3 | CC4 | 0.5° | 0.0° |
| CC2 | NC1 | CC5 | CC4 | 1.8° | 0.1° |
| CC5 | NC1 | CC2 | NC3 | 1.5° | 0.0° |
| NC1 | CC5 | CC4 | NC3 | 1.6° | 0.1° |
| NC1 | CC5 | CC4 | CD6 | 176.2° | 180.0° |
| HN1 | NC1 | CC2 | NC3 | 178.5° | 179.7° |
| HN1 | NC1 | CC5 | CC4 | 178.2° | 179.7° |
| CC2 | NC3 | CC4 | CC5 | 0.7° | 0.0° |
| CC2 | NC3 | CC4 | CD6 | 176.1° | 180.0° |
| NC3 | CC4 | CC5 | CD6 | 174.6° | 179.9° |
| NC3 | CC4 | CD6 | CD1 | 68.9° | 137.9° |
| NC3 | CC4 | CD6 | CD5 | 110.3° | 42.0° |
| CC5 | CC4 | CD6 | CD1 | 105.3° | 42.1° |
| CC5 | CC4 | CD6 | CD5 | 75.5° | 137.9° |
| CC4 | CD6 | CD1 | CD2 | 179.5° | 180.0° |
| CC4 | CD6 | CD1 | CD5 | 179.3° | 179.9° |
| CC4 | CD6 | CD1 | HD1 | 0.5° | 0.2° |
| CC4 | CD6 | CD5 | CD4 | 179.5° | 180.0° |
| CC4 | CD6 | CD5 | HD5 | 0.6° | 0.1° |
| CD2 | CD1 | CD6 | HD1 | 180.0° | 179.8° |
| CD1 | CD2 | CD3 | HD2 | 180.0° | 179.9° |
| CD1 | CD2 | CD3 | CD4 | 0.2° | 0.1° |
| CD1 | CD2 | CD3 | FD3 | 179.9° | 180.0° |
| CD2 | CD1 | CD6 | CD5 | 0.3° | 0.0° |
| CD6 | CD1 | CD2 | CD3 | 0.2° | 0.0° |
| CD6 | CD1 | CD2 | HD2 | 179.8° | 180.0° |
| CD1 | CD6 | CD5 | CD4 | 0.2° | 0.1° |
| CD1 | CD6 | CD5 | HD5 | 179.8° | 180.0° |
| HD1 | CD1 | CD2 | CD3 | 179.8° | 179.7° |
| HD1 | CD1 | CD2 | HD2 | 0.2° | 0.2° |
| HD1 | CD1 | CD6 | CD5 | 179.8° | 179.7° |
| CD2 | CD3 | CD4 | FD3 | 179.7° | 179.9° |
| CD2 | CD3 | CD4 | CD5 | 0.1° | 0.1° |
| CD2 | CD3 | CD4 | HD4 | 179.8° | 179.9° |
| HD2 | CD2 | CD3 | CD4 | 179.8° | 180.0° |
| HD2 | CD2 | CD3 | FD3 | 0.1° | 0.1° |
| CD3 | CD4 | CD5 | HD4 | 180.0° | 180.0° |
| CD3 | CD4 | CD5 | CD6 | 0.2° | 0.1° |
| CD3 | CD4 | CD5 | HD5 | 179.9° | 180.0° |
| FD3 | CD3 | CD4 | CD5 | 179.9° | 180.0° |
| FD3 | CD3 | CD4 | HD4 | 0.1° | 0.0° |
| CD4 | CD5 | CD6 | HD5 | 180.0° | 179.9° |
| HD4 | CD4 | CD5 | CD6 | 179.8° | 179.9° |
| HD4 | CD4 | CD5 | HD5 | 0.2° | 0.0° |
