EMT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SD | HG | sing | 2.35Å | 2.34Å | |
| SD | CE1 | sing | 1.76Å | 1.75Å | |
| HG | C1 | sing | 2.10Å | 14.57Å | |
| C1 | C2 | sing | 1.53Å | 0.00Å | |
| C1 | H11 | sing | 1.09Å | 0.00Å | |
| C1 | H12 | sing | 1.09Å | 0.00Å | |
| C2 | H21 | sing | 1.09Å | 0.00Å | |
| C2 | H22 | sing | 1.09Å | 0.00Å | |
| C2 | H23 | sing | 1.09Å | 0.00Å | |
| CE1 | CD1 | doub | 1.39Å | 1.39Å | Aromatic |
| CE1 | CZ | sing | 1.41Å | 1.46Å | Aromatic |
| CD1 | CG1 | sing | 1.38Å | 1.42Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CG1 | CD2 | doub | 1.39Å | 1.39Å | Aromatic |
| CG1 | HG1 | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | sing | 1.38Å | 1.35Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE2 | CZ | doub | 1.40Å | 1.36Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CZ | CG | sing | 1.47Å | 1.43Å | |
| CG | OD2 | sing | 1.35Å | 1.06Å | |
| CG | OD1 | doub | 1.21Å | 1.09Å | |
| OD2 | HO | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| HG | SD | CE1 | 105.9° | 100.0° |
| SD | HG | C1 | 68.8° | 180.0° |
| SD | CE1 | CD1 | 117.2° | 120.2° |
| SD | CE1 | CZ | 122.1° | 120.2° |
| HG | C1 | C2 | 90.0° | 109.4° |
| HG | C1 | H11 | 90.0° | 109.5° |
| HG | C1 | H12 | 90.0° | 109.5° |
| C2 | C1 | H11 | 90.0° | 109.4° |
| C2 | C1 | H12 | 90.0° | 109.5° |
| C1 | C2 | H21 | 90.0° | 109.5° |
| C1 | C2 | H22 | 90.0° | 109.5° |
| C1 | C2 | H23 | 90.0° | 109.5° |
| H11 | C1 | H12 | 90.0° | 109.5° |
| H21 | C2 | H22 | 90.0° | 109.5° |
| H21 | C2 | H23 | 90.0° | 109.5° |
| H22 | C2 | H23 | 90.0° | 109.5° |
| CD1 | CE1 | CZ | 120.6° | 119.6° |
| CE1 | CD1 | CG1 | 114.8° | 120.0° |
| CE1 | CD1 | HD1 | 122.6° | 119.9° |
| CE1 | CZ | CE2 | 121.5° | 119.6° |
| CE1 | CZ | CG | 120.5° | 120.2° |
| CG1 | CD1 | HD1 | 122.6° | 120.0° |
| CD1 | CG1 | CD2 | 122.1° | 120.5° |
| CD1 | CG1 | HG1 | 118.9° | 119.8° |
| CD2 | CG1 | HG1 | 119.0° | 119.8° |
| CG1 | CD2 | CE2 | 123.1° | 120.4° |
| CG1 | CD2 | HD2 | 118.4° | 119.9° |
| CE2 | CD2 | HD2 | 118.5° | 119.7° |
| CD2 | CE2 | CZ | 117.6° | 119.9° |
| CD2 | CE2 | HE2 | 121.2° | 120.1° |
| CZ | CE2 | HE2 | 121.2° | 120.0° |
| CE2 | CZ | CG | 118.0° | 120.2° |
| CZ | CG | OD2 | 131.4° | 120.0° |
| CZ | CG | OD1 | 130.4° | 120.0° |
| OD2 | CG | OD1 | 98.1° | 120.0° |
| CG | OD2 | HO | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SD | HG | C1 | C2 | 90.0° | 172.5° |
| SD | HG | C1 | H11 | 90.0° | 52.5° |
| SD | HG | C1 | H12 | 90.0° | 67.6° |
| HG | SD | CE1 | CD1 | 113.4° | 90.0° |
| HG | SD | CE1 | CZ | 64.3° | 90.2° |
| CE1 | SD | HG | C1 | 97.8° | 7.5° |
| SD | CE1 | CD1 | CZ | 177.7° | 179.8° |
| SD | CE1 | CD1 | CG1 | 177.6° | 180.0° |
| SD | CE1 | CD1 | HD1 | 2.4° | 0.0° |
| SD | CE1 | CZ | CE2 | 178.0° | 179.7° |
| SD | CE1 | CZ | CG | 1.1° | 0.1° |
| HG | C1 | C2 | H11 | 90.0° | 120.0° |
| HG | C1 | C2 | H12 | 90.0° | 120.0° |
| HG | C1 | H11 | H12 | 90.0° | 120.1° |
| HG | C1 | C2 | H21 | 90.0° | 180.0° |
| HG | C1 | C2 | H22 | 90.0° | 60.0° |
| HG | C1 | C2 | H23 | 90.0° | 60.0° |
| C2 | C1 | H11 | H12 | 90.0° | 120.0° |
| C1 | C2 | H21 | H22 | 90.0° | 120.0° |
| C1 | C2 | H21 | H23 | 90.0° | 120.0° |
| C1 | C2 | H22 | H23 | 90.0° | 120.0° |
| H11 | C1 | C2 | H21 | 90.0° | 60.0° |
| H11 | C1 | C2 | H22 | 90.0° | 180.0° |
| H11 | C1 | C2 | H23 | 90.0° | 60.0° |
| H12 | C1 | C2 | H21 | 90.0° | 60.1° |
| H12 | C1 | C2 | H22 | 90.0° | 60.0° |
| H12 | C1 | C2 | H23 | 90.0° | 180.0° |
| H21 | C2 | H22 | H23 | 90.0° | 120.0° |
| CE1 | CD1 | CG1 | HD1 | 180.0° | 180.0° |
| CE1 | CD1 | CG1 | CD2 | 4.3° | 0.0° |
| CE1 | CD1 | CG1 | HG1 | 175.7° | 179.9° |
| CD1 | CE1 | CZ | CE2 | 4.4° | 0.5° |
| CD1 | CE1 | CZ | CG | 178.7° | 179.7° |
| CZ | CE1 | CD1 | CG1 | 4.6° | 0.2° |
| CZ | CE1 | CD1 | HD1 | 175.3° | 179.8° |
| CE1 | CZ | CE2 | CD2 | 3.3° | 0.5° |
| CE1 | CZ | CE2 | CG | 176.9° | 179.8° |
| CE1 | CZ | CE2 | HE2 | 176.8° | 179.7° |
| CE1 | CZ | CG | OD2 | 145.6° | 180.0° |
| CE1 | CZ | CG | OD1 | 32.4° | 0.0° |
| CD1 | CG1 | CD2 | HG1 | 180.0° | 179.9° |
| CD1 | CG1 | CD2 | CE2 | 3.5° | 0.0° |
| CD1 | CG1 | CD2 | HD2 | 176.5° | 180.0° |
| HD1 | CD1 | CG1 | CD2 | 175.7° | 179.9° |
| HD1 | CD1 | CG1 | HG1 | 4.3° | 0.0° |
| CG1 | CD2 | CE2 | HD2 | 180.0° | 180.0° |
| CG1 | CD2 | CE2 | CZ | 2.9° | 0.3° |
| CG1 | CD2 | CE2 | HE2 | 177.2° | 180.0° |
| HG1 | CG1 | CD2 | CE2 | 176.5° | 179.9° |
| HG1 | CG1 | CD2 | HD2 | 3.5° | 0.1° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 179.7° |
| CD2 | CE2 | CZ | CG | 179.8° | 179.7° |
| HD2 | CD2 | CE2 | CZ | 177.2° | 179.8° |
| HD2 | CD2 | CE2 | HE2 | 2.8° | 0.0° |
| CE2 | CZ | CG | OD2 | 31.3° | 0.2° |
| CE2 | CZ | CG | OD1 | 150.7° | 179.8° |
| HE2 | CE2 | CZ | CG | 0.1° | 0.1° |
| CZ | CG | OD2 | OD1 | 178.5° | 180.0° |
| CZ | CG | OD2 | HO | 178.4° | 180.0° |
| OD1 | CG | OD2 | HO | 0.0° | 0.0° |
