BBS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C1 | H13 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | C4 | sing | 1.53Å | 1.51Å | |
| C2 | CG | sing | 1.51Å | 1.43Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C3 | H33 | sing | 1.09Å | 1.11Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C4 | H43 | sing | 1.09Å | 1.12Å | |
| CD2 | CE2 | doub | 1.38Å | 1.41Å | Aromatic |
| CD2 | CG | sing | 1.38Å | 1.41Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CE2 | CZ | sing | 1.38Å | 1.34Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.10Å | |
| CZ | CE1 | doub | 1.38Å | 1.41Å | Aromatic |
| CZ | S | sing | 1.76Å | 1.75Å | |
| CE1 | CD1 | sing | 1.38Å | 1.40Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.10Å | |
| CD1 | CG | doub | 1.38Å | 1.39Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| S | O1 | doub | 1.42Å | 1.54Å | |
| S | O2 | doub | 1.42Å | 1.63Å | |
| S | O3 | sing | 1.52Å | 1.55Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 110.3° | 109.5° |
| C2 | C1 | H12 | 111.9° | 109.5° |
| C2 | C1 | H13 | 111.9° | 109.5° |
| C1 | C2 | C3 | 110.2° | 109.5° |
| C1 | C2 | C4 | 109.2° | 109.4° |
| C1 | C2 | CG | 108.3° | 109.5° |
| H11 | C1 | H12 | 111.9° | 109.5° |
| H11 | C1 | H13 | 111.9° | 109.5° |
| H12 | C1 | H13 | 98.5° | 109.4° |
| C3 | C2 | C4 | 109.5° | 109.5° |
| C3 | C2 | CG | 108.3° | 109.5° |
| C2 | C3 | H31 | 110.2° | 109.5° |
| C2 | C3 | H32 | 111.9° | 109.5° |
| C2 | C3 | H33 | 111.9° | 109.4° |
| C4 | C2 | CG | 111.3° | 109.5° |
| C2 | C4 | H41 | 109.2° | 109.5° |
| C2 | C4 | H42 | 112.3° | 109.4° |
| C2 | C4 | H43 | 112.3° | 109.5° |
| C2 | CG | CD2 | 120.4° | 120.0° |
| C2 | CG | CD1 | 120.3° | 120.0° |
| H31 | C3 | H32 | 111.9° | 109.5° |
| H31 | C3 | H33 | 111.9° | 109.5° |
| H32 | C3 | H33 | 98.5° | 109.5° |
| H41 | C4 | H42 | 112.4° | 109.4° |
| H41 | C4 | H43 | 112.3° | 109.5° |
| H42 | C4 | H43 | 98.2° | 109.5° |
| CE2 | CD2 | CG | 117.7° | 120.0° |
| CE2 | CD2 | HD2 | 120.9° | 120.0° |
| CD2 | CE2 | CZ | 123.2° | 120.0° |
| CD2 | CE2 | HE2 | 120.8° | 120.0° |
| CG | CD2 | HD2 | 121.5° | 120.0° |
| CD2 | CG | CD1 | 119.3° | 120.0° |
| CZ | CE2 | HE2 | 115.9° | 120.0° |
| CE2 | CZ | CE1 | 119.9° | 120.0° |
| CE2 | CZ | S | 116.8° | 120.0° |
| CE1 | CZ | S | 122.8° | 120.0° |
| CZ | CE1 | CD1 | 118.3° | 120.0° |
| CZ | CE1 | HE1 | 121.3° | 120.0° |
| CZ | S | O1 | 123.7° | 105.8° |
| CZ | S | O2 | 108.0° | 105.8° |
| CZ | S | O3 | 117.8° | 107.4° |
| CD1 | CE1 | HE1 | 120.4° | 120.0° |
| CE1 | CD1 | CG | 121.6° | 120.0° |
| CE1 | CD1 | HD1 | 119.4° | 120.0° |
| CG | CD1 | HD1 | 119.1° | 120.0° |
| O1 | S | O2 | 89.3° | 125.3° |
| O1 | S | O3 | 113.7° | 105.8° |
| O2 | S | O3 | 93.9° | 105.7° |
| S | O3 | HO3 | 117.7° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 125.3° | 120.0° |
| C2 | C1 | H11 | H13 | 125.2° | 120.0° |
| C2 | C1 | H12 | H13 | 117.8° | 120.0° |
| C1 | C2 | C3 | C4 | 120.2° | 119.9° |
| C1 | C2 | C3 | CG | 118.3° | 120.0° |
| C1 | C2 | C4 | CG | 119.5° | 120.0° |
| C1 | C2 | C3 | H31 | 180.0° | 60.1° |
| C1 | C2 | C3 | H32 | 54.8° | 60.0° |
| C1 | C2 | C3 | H33 | 54.7° | 180.0° |
| C1 | C2 | C4 | H41 | 180.0° | 60.0° |
| C1 | C2 | C4 | H42 | 54.7° | 180.0° |
| C1 | C2 | C4 | H43 | 54.8° | 60.0° |
| C1 | C2 | CG | CD2 | 101.4° | 180.0° |
| C1 | C2 | CG | CD1 | 79.2° | 0.2° |
| H11 | C1 | H12 | H13 | 117.8° | 120.0° |
| H11 | C1 | C2 | C3 | 180.0° | 180.0° |
| H11 | C1 | C2 | C4 | 59.6° | 60.0° |
| H11 | C1 | C2 | CG | 61.7° | 59.9° |
| H12 | C1 | C2 | C3 | 54.7° | 59.9° |
| H12 | C1 | C2 | C4 | 65.7° | 60.0° |
| H12 | C1 | C2 | CG | 173.0° | 180.0° |
| H13 | C1 | C2 | C3 | 54.8° | 60.0° |
| H13 | C1 | C2 | C4 | 175.2° | 180.0° |
| H13 | C1 | C2 | CG | 63.5° | 60.1° |
| C3 | C2 | C4 | CG | 119.7° | 120.1° |
| C2 | C3 | H31 | H32 | 125.2° | 120.0° |
| C2 | C3 | H31 | H33 | 125.3° | 120.0° |
| C2 | C3 | H32 | H33 | 117.9° | 120.0° |
| C3 | C2 | C4 | H41 | 59.2° | 180.0° |
| C3 | C2 | C4 | H42 | 66.1° | 60.1° |
| C3 | C2 | C4 | H43 | 175.6° | 60.0° |
| C3 | C2 | CG | CD2 | 139.1° | 60.0° |
| C3 | C2 | CG | CD1 | 40.3° | 120.3° |
| C4 | C2 | C3 | H31 | 59.8° | 180.0° |
| C4 | C2 | C3 | H32 | 175.0° | 59.9° |
| C4 | C2 | C3 | H33 | 65.5° | 60.0° |
| C2 | C4 | H41 | H42 | 125.3° | 119.9° |
| C2 | C4 | H41 | H43 | 125.2° | 120.1° |
| C2 | C4 | H42 | H43 | 118.2° | 120.1° |
| C4 | C2 | CG | CD2 | 18.7° | 60.1° |
| C4 | C2 | CG | CD1 | 160.8° | 119.7° |
| CG | C2 | C3 | H31 | 61.7° | 60.0° |
| CG | C2 | C3 | H32 | 63.5° | 180.0° |
| CG | C2 | C3 | H33 | 173.0° | 60.0° |
| CG | C2 | C4 | H41 | 60.5° | 59.9° |
| CG | C2 | C4 | H42 | 174.2° | 60.0° |
| CG | C2 | C4 | H43 | 64.7° | 180.0° |
| C2 | CG | CD2 | CE2 | 178.8° | 179.9° |
| C2 | CG | CD2 | CD1 | 179.4° | 179.8° |
| C2 | CG | CD2 | HD2 | 1.2° | 0.1° |
| C2 | CG | CD1 | CE1 | 178.3° | 179.7° |
| C2 | CG | CD1 | HD1 | 1.7° | 0.2° |
| H31 | C3 | H32 | H33 | 117.9° | 120.0° |
| H41 | C4 | H42 | H43 | 118.2° | 120.0° |
| CE2 | CD2 | CG | HD2 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 2.2° | 0.0° |
| CD2 | CE2 | CZ | S | 170.1° | 180.0° |
| CE2 | CD2 | CG | CD1 | 0.6° | 0.3° |
| CG | CD2 | CE2 | CZ | 1.1° | NaN° |
| CG | CD2 | CE2 | HE2 | 178.9° | 180.0° |
| CD2 | CG | CD1 | CE1 | 1.2° | 0.5° |
| CD2 | CG | CD1 | HD1 | 178.9° | 180.0° |
| HD2 | CD2 | CE2 | CZ | 179.0° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 1.1° | 0.0° |
| HD2 | CD2 | CG | CD1 | 179.4° | 179.7° |
| CE2 | CZ | CE1 | S | 171.7° | 180.0° |
| CE2 | CZ | CE1 | CD1 | 1.5° | 0.2° |
| CE2 | CZ | CE1 | HE1 | 178.5° | 180.0° |
| CE2 | CZ | S | O1 | 35.5° | 157.4° |
| CE2 | CZ | S | O2 | 137.1° | 22.6° |
| CE2 | CZ | S | O3 | 118.3° | 89.9° |
| HE2 | CE2 | CZ | CE1 | 177.8° | 180.0° |
| HE2 | CE2 | CZ | S | 9.9° | 0.0° |
| CZ | CE1 | CD1 | HE1 | 180.0° | 179.8° |
| CZ | CE1 | CD1 | CG | 0.1° | 0.5° |
| CZ | CE1 | CD1 | HD1 | 179.9° | 180.0° |
| CE1 | CZ | S | O1 | 152.5° | 22.6° |
| CE1 | CZ | S | O2 | 51.0° | 157.4° |
| CE1 | CZ | S | O3 | 53.7° | 90.0° |
| S | CZ | CE1 | CD1 | 170.2° | 179.8° |
| S | CZ | CE1 | HE1 | 9.8° | 0.0° |
| CZ | S | O1 | O2 | 111.3° | 123.2° |
| CZ | S | O1 | O3 | 154.7° | 113.8° |
| CZ | S | O2 | O3 | 120.9° | 113.8° |
| CZ | S | O3 | HO3 | 180.0° | 180.0° |
| CE1 | CD1 | CG | HD1 | 180.0° | 179.5° |
| HE1 | CE1 | CD1 | CG | 179.9° | 179.7° |
| HE1 | CE1 | CD1 | HD1 | 0.1° | 0.2° |
| O1 | S | O2 | O3 | 113.8° | 123.0° |
| O1 | S | O3 | HO3 | 23.7° | 67.3° |
| O2 | S | O3 | HO3 | 67.3° | 67.4° |
