JKE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SD | CE1 | sing | 1.76Å | 1.70Å | |
| SD | HSD | sing | 1.41Å | 1.30Å | |
| CG | CZ | sing | 1.47Å | 1.50Å | |
| CG | OD1 | doub | 1.22Å | 1.25Å | |
| CG | OD2 | sing | 1.35Å | 1.25Å | |
| CZ | CE1 | doub | 1.40Å | 1.49Å | Aromatic |
| CZ | CE2 | sing | 1.40Å | 1.39Å | Aromatic |
| CD1 | CE1 | sing | 1.39Å | 1.39Å | Aromatic |
| CD1 | CG1 | doub | 1.38Å | 1.39Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | doub | 1.38Å | 1.39Å | Aromatic |
| CD2 | CG1 | sing | 1.39Å | 1.39Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CG1 | HG1 | sing | 1.08Å | 1.08Å | |
| OD2 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CE1 | SD | HSD | 102.0° | 100.0° |
| SD | CE1 | CZ | 121.2° | 120.2° |
| SD | CE1 | CD1 | 119.9° | 120.2° |
| CZ | CG | OD1 | 119.1° | 120.0° |
| CZ | CG | OD2 | 118.7° | 120.0° |
| CG | CZ | CE1 | 121.1° | 120.2° |
| CG | CZ | CE2 | 119.9° | 120.2° |
| OD1 | CG | OD2 | 122.2° | 120.0° |
| CG | OD2 | H6 | 109.5° | 117.0° |
| CE1 | CZ | CE2 | 118.9° | 119.6° |
| CZ | CE1 | CD1 | 118.9° | 119.6° |
| CZ | CE2 | CD2 | 119.9° | 119.9° |
| CZ | CE2 | HE2 | 120.1° | 120.1° |
| CE1 | CD1 | CG1 | 120.0° | 120.1° |
| CE1 | CD1 | HD1 | 120.0° | 120.0° |
| CG1 | CD1 | HD1 | 120.0° | 120.0° |
| CD1 | CG1 | CD2 | 121.1° | 120.4° |
| CD1 | CG1 | HG1 | 119.5° | 119.8° |
| CE2 | CD2 | CG1 | 121.2° | 120.4° |
| CE2 | CD2 | HD2 | 119.4° | 119.8° |
| CD2 | CE2 | HE2 | 120.0° | 120.0° |
| CG1 | CD2 | HD2 | 119.4° | 119.8° |
| CD2 | CG1 | HG1 | 119.5° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SD | CE1 | CZ | CG | 0.2° | 0.0° |
| SD | CE1 | CZ | CD1 | 179.8° | 180.0° |
| SD | CE1 | CZ | CE2 | 180.0° | 179.8° |
| SD | CE1 | CD1 | CG1 | 179.9° | 180.0° |
| SD | CE1 | CD1 | HD1 | 0.1° | 0.0° |
| HSD | SD | CE1 | CZ | 180.0° | 90.0° |
| HSD | SD | CE1 | CD1 | 0.2° | 90.0° |
| CZ | CG | OD1 | OD2 | 179.9° | 179.9° |
| CG | CZ | CE1 | CE2 | 179.8° | 179.7° |
| CG | CZ | CE1 | CD1 | 179.7° | 180.0° |
| CG | CZ | CE2 | CD2 | 179.7° | 179.9° |
| CG | CZ | CE2 | HE2 | 0.3° | 0.0° |
| CZ | CG | OD2 | H6 | 179.9° | 180.0° |
| OD1 | CG | CZ | CE1 | 68.6° | 0.0° |
| OD1 | CG | CZ | CE2 | 111.6° | 179.7° |
| OD1 | CG | OD2 | H6 | 0.0° | 0.0° |
| OD2 | CG | CZ | CE1 | 111.3° | 180.0° |
| OD2 | CG | CZ | CE2 | 68.5° | 0.3° |
| CZ | CE1 | CD1 | CG1 | 0.1° | 0.0° |
| CZ | CE1 | CD1 | HD1 | 179.9° | 180.0° |
| CE1 | CZ | CE2 | CD2 | 0.1° | 0.2° |
| CE1 | CZ | CE2 | HE2 | 179.9° | 179.7° |
| CE2 | CZ | CE1 | CD1 | 0.1° | 0.2° |
| CZ | CE2 | CD2 | HE2 | 180.0° | 180.0° |
| CZ | CE2 | CD2 | CG1 | 0.1° | 0.1° |
| CZ | CE2 | CD2 | HD2 | 179.9° | 180.0° |
| CE1 | CD1 | CG1 | HD1 | 180.0° | 180.0° |
| CE1 | CD1 | CG1 | CD2 | 0.1° | 0.3° |
| CE1 | CD1 | CG1 | HG1 | 179.9° | 180.0° |
| CD1 | CG1 | CD2 | CE2 | 0.2° | 0.3° |
| CD1 | CG1 | CD2 | HG1 | 180.0° | 179.7° |
| CD1 | CG1 | CD2 | HD2 | 179.9° | 179.7° |
| HD1 | CD1 | CG1 | CD2 | 179.9° | 179.7° |
| HD1 | CD1 | CG1 | HG1 | 0.1° | 0.0° |
| CE2 | CD2 | CG1 | HD2 | 180.0° | 179.9° |
| CE2 | CD2 | CG1 | HG1 | 179.8° | 180.0° |
| CG1 | CD2 | CE2 | HE2 | 179.9° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 0.0° | 0.0° |
| HD2 | CD2 | CG1 | HG1 | 0.1° | 0.1° |
