SEH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S1 | sing | 1.81Å | 1.81Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H1C1 | sing | 1.09Å | 1.12Å | |
| C1 | H1C2 | sing | 1.09Å | 1.11Å | |
| S1 | C13 | sing | 1.76Å | 1.74Å | |
| C2 | H2C1 | sing | 1.09Å | 1.12Å | |
| C2 | H2C2 | sing | 1.09Å | 1.12Å | |
| C2 | H2C3 | sing | 1.09Å | 1.11Å | |
| CB | CG | sing | 1.51Å | 1.50Å | |
| CB | C13 | sing | 1.51Å | 1.51Å | |
| CB | HBC1 | sing | 1.09Å | 1.11Å | |
| CB | HBC2 | sing | 1.09Å | 1.12Å | |
| CG | CD1 | doub | 1.38Å | 1.39Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| CD2 | CE2 | doub | 1.38Å | 1.39Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CE1 | CZ | doub | 1.38Å | 1.39Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.10Å | |
| CE2 | CZ | sing | 1.38Å | 1.39Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.10Å | |
| CZ | HZ | sing | 1.08Å | 1.10Å | |
| C13 | N17 | doub | 1.29Å | 1.28Å | |
| N17 | O18 | sing | 1.42Å | 1.43Å | |
| O18 | S19 | sing | 1.52Å | 1.49Å | |
| S19 | O20 | doub | 1.42Å | 1.48Å | |
| S19 | O21 | doub | 1.42Å | 1.47Å | |
| S19 | O22 | sing | 1.52Å | 1.48Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C1 | C2 | 108.8° | 109.5° |
| S1 | C1 | H1C1 | 112.5° | 109.5° |
| S1 | C1 | H1C2 | 112.5° | 109.5° |
| C1 | S1 | C13 | 104.2° | 100.0° |
| C2 | C1 | H1C1 | 112.4° | 109.5° |
| C2 | C1 | H1C2 | 112.4° | 109.4° |
| C1 | C2 | H2C1 | 108.8° | 109.4° |
| C1 | C2 | H2C2 | 112.4° | 109.5° |
| C1 | C2 | H2C3 | 112.4° | 109.5° |
| H1C1 | C1 | H1C2 | 98.0° | 109.4° |
| S1 | C13 | CB | 126.4° | 120.0° |
| S1 | C13 | N17 | 121.7° | 120.0° |
| H2C1 | C2 | H2C2 | 112.5° | 109.4° |
| H2C1 | C2 | H2C3 | 112.5° | 109.5° |
| H2C2 | C2 | H2C3 | 98.0° | 109.5° |
| CG | CB | C13 | 109.7° | 109.5° |
| CG | CB | HBC1 | 112.1° | 109.5° |
| CG | CB | HBC2 | 112.1° | 109.5° |
| CB | CG | CD1 | 120.1° | 120.0° |
| CB | CG | CD2 | 121.1° | 120.0° |
| C13 | CB | HBC1 | 112.1° | 109.5° |
| C13 | CB | HBC2 | 112.1° | 109.4° |
| CB | C13 | N17 | 111.9° | 120.0° |
| HBC1 | CB | HBC2 | 98.3° | 109.5° |
| CD1 | CG | CD2 | 118.8° | 120.0° |
| CG | CD1 | CE1 | 120.9° | 120.0° |
| CG | CD1 | HD1 | 119.5° | 120.0° |
| CG | CD2 | CE2 | 120.8° | 120.0° |
| CG | CD2 | HD2 | 119.6° | 120.0° |
| CE1 | CD1 | HD1 | 119.6° | 120.0° |
| CD1 | CE1 | CZ | 119.9° | 120.0° |
| CD1 | CE1 | HE1 | 120.1° | 120.0° |
| CE2 | CD2 | HD2 | 119.6° | 120.0° |
| CD2 | CE2 | CZ | 119.8° | 120.0° |
| CD2 | CE2 | HE2 | 120.1° | 120.0° |
| CZ | CE1 | HE1 | 120.0° | 120.0° |
| CE1 | CZ | CE2 | 119.8° | 120.0° |
| CE1 | CZ | HZ | 120.1° | 120.0° |
| CZ | CE2 | HE2 | 120.1° | 120.0° |
| CE2 | CZ | HZ | 120.1° | 120.0° |
| C13 | N17 | O18 | 111.2° | 120.0° |
| N17 | O18 | S19 | 110.4° | 106.8° |
| O18 | S19 | O20 | 104.8° | 105.8° |
| O18 | S19 | O21 | 104.7° | 105.8° |
| O18 | S19 | O22 | 105.1° | 107.4° |
| O20 | S19 | O21 | 113.7° | 125.3° |
| O20 | S19 | O22 | 113.8° | 105.7° |
| O21 | S19 | O22 | 113.6° | 105.8° |
| S19 | O22 | H22 | 105.1° | 106.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C1 | C2 | H1C1 | 125.3° | 120.0° |
| S1 | C1 | C2 | H1C2 | 125.3° | 120.0° |
| S1 | C1 | H1C1 | H1C2 | 118.4° | 120.0° |
| S1 | C1 | C2 | H2C1 | 180.0° | 60.0° |
| S1 | C1 | C2 | H2C2 | 54.7° | 59.9° |
| S1 | C1 | C2 | H2C3 | 54.7° | 180.0° |
| C1 | S1 | C13 | CB | 9.0° | 5.2° |
| C1 | S1 | C13 | N17 | 170.9° | 174.8° |
| C2 | C1 | H1C1 | H1C2 | 118.3° | 119.9° |
| C2 | C1 | S1 | C13 | 123.4° | 175.2° |
| C1 | C2 | H2C1 | H2C2 | 125.3° | 120.0° |
| C1 | C2 | H2C1 | H2C3 | 125.3° | 120.0° |
| C1 | C2 | H2C2 | H2C3 | 118.3° | 120.0° |
| H1C1 | C1 | S1 | C13 | 1.9° | 55.2° |
| H1C1 | C1 | C2 | H2C1 | 54.7° | 60.0° |
| H1C1 | C1 | C2 | H2C2 | NaN° | 180.0° |
| H1C1 | C1 | C2 | H2C3 | 70.6° | 59.9° |
| H1C2 | C1 | S1 | C13 | 111.4° | 64.8° |
| H1C2 | C1 | C2 | H2C1 | 54.7° | 180.0° |
| H1C2 | C1 | C2 | H2C2 | 70.6° | 60.1° |
| H1C2 | C1 | C2 | H2C3 | 180.0° | 60.0° |
| S1 | C13 | CB | CG | 64.3° | 180.0° |
| S1 | C13 | CB | N17 | 179.9° | 180.0° |
| S1 | C13 | CB | HBC1 | 60.9° | 60.0° |
| S1 | C13 | CB | HBC2 | 170.4° | 60.0° |
| S1 | C13 | N17 | O18 | 0.0° | 5.1° |
| H2C1 | C2 | H2C2 | H2C3 | 118.4° | 120.0° |
| CG | CB | C13 | HBC1 | 125.3° | 120.0° |
| CG | CB | C13 | HBC2 | 125.3° | 120.0° |
| CG | CB | HBC1 | HBC2 | 118.1° | 120.0° |
| CB | CG | CD1 | CD2 | 179.6° | 179.7° |
| CB | CG | CD1 | CE1 | 179.3° | 180.0° |
| CB | CG | CD1 | HD1 | 0.6° | 0.0° |
| CB | CG | CD2 | CE2 | 179.3° | 179.8° |
| CB | CG | CD2 | HD2 | 0.7° | 0.2° |
| CG | CB | C13 | N17 | 115.8° | 0.0° |
| C13 | CB | HBC1 | HBC2 | 118.0° | 120.0° |
| C13 | CB | CG | CD1 | 134.8° | 90.0° |
| C13 | CB | CG | CD2 | 45.6° | 90.2° |
| CB | C13 | N17 | O18 | 179.9° | 174.9° |
| HBC1 | CB | CG | CD1 | 9.5° | 30.0° |
| HBC1 | CB | CG | CD2 | 170.9° | 149.7° |
| HBC1 | CB | C13 | N17 | 119.0° | 120.0° |
| HBC2 | CB | CG | CD1 | 100.0° | 150.0° |
| HBC2 | CB | CG | CD2 | 79.6° | 29.7° |
| HBC2 | CB | C13 | N17 | 9.5° | 120.0° |
| CG | CD1 | CE1 | HD1 | 180.0° | 179.9° |
| CD1 | CG | CD2 | CE2 | 0.2° | 0.5° |
| CD1 | CG | CD2 | HD2 | 179.8° | 179.9° |
| CG | CD1 | CE1 | CZ | 0.2° | 0.0° |
| CG | CD1 | CE1 | HE1 | 179.8° | 179.9° |
| CD2 | CG | CD1 | CE1 | 0.2° | 0.3° |
| CD2 | CG | CD1 | HD1 | 179.8° | 179.8° |
| CG | CD2 | CE2 | HD2 | 180.0° | 179.6° |
| CG | CD2 | CE2 | CZ | 0.2° | 0.4° |
| CG | CD2 | CE2 | HE2 | 179.8° | 179.8° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.1° | 0.0° |
| CD1 | CE1 | CZ | HZ | 179.9° | 180.0° |
| HD1 | CD1 | CE1 | CZ | 179.9° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.1° | 0.0° |
| CD2 | CE2 | CZ | CE1 | 0.1° | 0.2° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 179.8° |
| CD2 | CE2 | CZ | HZ | 179.9° | 179.8° |
| HD2 | CD2 | CE2 | CZ | 179.8° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 0.2° | 0.2° |
| CE1 | CZ | CE2 | HZ | 180.0° | 180.0° |
| CE1 | CZ | CE2 | HE2 | 179.9° | 180.0° |
| HE1 | CE1 | CZ | CE2 | 179.9° | 180.0° |
| HE1 | CE1 | CZ | HZ | 0.1° | 0.0° |
| HE2 | CE2 | CZ | HZ | 0.1° | 0.0° |
| C13 | N17 | O18 | S19 | 140.3° | 180.0° |
| N17 | O18 | S19 | O20 | 69.7° | 37.6° |
| N17 | O18 | S19 | O21 | 170.4° | 172.4° |
| N17 | O18 | S19 | O22 | 50.4° | 75.0° |
| O18 | S19 | O20 | O21 | 113.7° | 123.1° |
| O18 | S19 | O20 | O22 | 114.2° | 113.8° |
| O18 | S19 | O21 | O22 | 114.1° | 113.8° |
| O18 | S19 | O22 | H22 | 180.0° | 180.0° |
| O20 | S19 | O21 | O22 | 132.2° | 123.1° |
| O20 | S19 | O22 | H22 | 66.0° | 67.4° |
| O21 | S19 | O22 | H22 | 66.2° | 67.3° |
