MSB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | OB1 | doub | 1.45Å | 1.42Å | |
| S | OB2 | doub | 1.45Å | 1.42Å | |
| S | CG | sing | 1.75Å | 1.75Å | |
| CG | CD1 | doub | 1.40Å | 1.39Å | Aromatic |
| CG | CD2 | sing | 1.39Å | 1.39Å | Aromatic |
| CD1 | CE1 | sing | 1.39Å | 1.39Å | Aromatic |
| CD1 | HD1 | sing | 1.09Å | 1.08Å | |
| CD2 | CE2 | doub | 1.39Å | 1.40Å | Aromatic |
| CD2 | HD2 | sing | 1.09Å | 1.08Å | |
| CE1 | CZ | doub | 1.39Å | 1.40Å | Aromatic |
| CE1 | HE1 | sing | 1.09Å | 1.08Å | |
| CE2 | CZ | sing | 1.39Å | 1.40Å | Aromatic |
| CE2 | HE2 | sing | 1.09Å | 1.08Å | |
| CZ | OH | sing | 1.36Å | 1.38Å | |
| OH | CH | sing | 1.43Å | 1.42Å | |
| CH | HH1 | sing | 1.09Å | 1.08Å | |
| CH | HH2 | sing | 1.09Å | 1.08Å | |
| CH | HH3 | sing | 1.09Å | 1.08Å | |
| HS1 | S | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OB1 | S | OB2 | 117.4° | 122.2° |
| OB1 | S | CG | 110.1° | 107.5° |
| OB1 | S | HS1 | 102.7° | 105.5° |
| OB2 | S | CG | 107.4° | 107.6° |
| OB2 | S | HS1 | 105.7° | 105.4° |
| S | CG | CD1 | 118.9° | 120.0° |
| S | CG | CD2 | 120.2° | 120.0° |
| CG | S | HS1 | 113.7° | 108.1° |
| CD1 | CG | CD2 | 120.9° | 120.0° |
| CG | CD1 | CE1 | 119.9° | 120.0° |
| CG | CD1 | HD1 | 119.7° | 120.6° |
| CG | CD2 | CE2 | 119.7° | 120.0° |
| CG | CD2 | HD2 | 119.6° | 120.6° |
| CE1 | CD1 | HD1 | 120.5° | 119.4° |
| CD1 | CE1 | CZ | 119.9° | 120.0° |
| CD1 | CE1 | HE1 | 120.1° | 119.6° |
| CE2 | CD2 | HD2 | 120.7° | 119.4° |
| CD2 | CE2 | CZ | 119.6° | 120.0° |
| CD2 | CE2 | HE2 | 120.1° | 119.7° |
| CZ | CE1 | HE1 | 120.0° | 120.4° |
| CE1 | CZ | CE2 | 120.1° | 120.0° |
| CE1 | CZ | OH | 119.6° | 120.0° |
| CZ | CE2 | HE2 | 120.2° | 120.4° |
| CE2 | CZ | OH | 120.3° | 119.9° |
| CZ | OH | CH | 115.5° | 117.0° |
| OH | CH | HH1 | 109.5° | 109.5° |
| OH | CH | HH2 | 109.4° | 109.5° |
| OH | CH | HH3 | 109.5° | 109.0° |
| HH1 | CH | HH2 | 109.5° | 110.0° |
| HH1 | CH | HH3 | 109.2° | 109.4° |
| HH2 | CH | HH3 | 109.7° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OB1 | S | OB2 | CG | 124.6° | 124.9° |
| OB1 | S | OB2 | HS1 | 113.8° | 120.0° |
| OB1 | S | CG | HS1 | 114.6° | 113.4° |
| OB1 | S | CG | CD1 | 139.3° | 156.6° |
| OB1 | S | CG | CD2 | 40.2° | 23.3° |
| OB2 | S | CG | HS1 | 116.5° | 113.3° |
| OB2 | S | CG | CD1 | 10.3° | 23.4° |
| OB2 | S | CG | CD2 | 169.1° | 156.6° |
| S | CG | CD1 | CD2 | 179.4° | 180.0° |
| S | CG | CD1 | CE1 | 179.0° | 179.9° |
| S | CG | CD1 | HD1 | 1.2° | 0.1° |
| S | CG | CD2 | CE2 | 179.5° | 179.9° |
| S | CG | CD2 | HD2 | 1.7° | 0.0° |
| CG | CD1 | CE1 | HD1 | 179.8° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.1° | 0.0° |
| CD1 | CG | CD2 | HD2 | 178.9° | 180.0° |
| CG | CD1 | CE1 | CZ | 0.5° | 0.0° |
| CG | CD1 | CE1 | HE1 | 180.0° | 180.0° |
| CD1 | CG | S | HS1 | 106.2° | 90.0° |
| CD2 | CG | CD1 | CE1 | 0.4° | 0.0° |
| CD2 | CG | CD1 | HD1 | 179.3° | 180.0° |
| CG | CD2 | CE2 | HD2 | 178.8° | 180.0° |
| CG | CD2 | CE2 | CZ | 0.5° | 0.0° |
| CG | CD2 | CE2 | HE2 | 179.9° | 180.0° |
| CD2 | CG | S | HS1 | 74.4° | 90.1° |
| CD1 | CE1 | CZ | HE1 | 179.5° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.0° | 0.0° |
| CD1 | CE1 | CZ | OH | 179.5° | 180.0° |
| HD1 | CD1 | CE1 | CZ | 179.3° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.2° | 0.0° |
| CD2 | CE2 | CZ | CE1 | 0.5° | 0.0° |
| CD2 | CE2 | CZ | HE2 | 179.4° | 180.0° |
| CD2 | CE2 | CZ | OH | 179.0° | 180.0° |
| HD2 | CD2 | CE2 | CZ | 179.3° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 1.3° | 0.0° |
| CE1 | CZ | CE2 | OH | 179.4° | 180.0° |
| CE1 | CZ | CE2 | HE2 | 179.9° | 180.0° |
| CE1 | CZ | OH | CH | 41.3° | 0.0° |
| HE1 | CE1 | CZ | CE2 | 179.5° | 180.0° |
| HE1 | CE1 | CZ | OH | 1.0° | 0.0° |
| CE2 | CZ | OH | CH | 138.1° | 179.9° |
| HE2 | CE2 | CZ | OH | 0.4° | 0.1° |
| CZ | OH | CH | HH1 | 157.6° | 107.9° |
| CZ | OH | CH | HH2 | 82.3° | 131.4° |
| CZ | OH | CH | HH3 | 37.9° | 11.8° |
| OH | CH | HH1 | HH2 | 120.0° | 120.4° |
| OH | CH | HH1 | HH3 | 119.9° | 119.4° |
| OH | CH | HH2 | HH3 | 120.2° | 119.4° |
| HH1 | CH | HH2 | HH3 | 119.8° | 120.2° |
