TYS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.46Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | CG | sing | 1.51Å | 1.52Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CG | CD1 | doub | 1.38Å | 1.39Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.38Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.37Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | doub | 1.38Å | 1.38Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | CZ | doub | 1.39Å | 1.38Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CE2 | CZ | sing | 1.39Å | 1.38Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CZ | OH | sing | 1.36Å | 1.23Å | |
| OH | S | sing | 1.52Å | 1.45Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| S | O3 | sing | 1.52Å | 1.43Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.1° |
| N | CA | CB | 108.9° | 109.5° |
| N | CA | C | 116.3° | 109.5° |
| N | CA | HA | 108.0° | 109.5° |
| H | N | H2 | 109.4° | 111.0° |
| CB | CA | C | 108.8° | 109.4° |
| CB | CA | HA | 107.2° | 109.5° |
| CA | CB | CG | 113.5° | 109.4° |
| CA | CB | HB2 | 108.5° | 109.5° |
| CA | CB | HB3 | 108.4° | 109.5° |
| C | CA | HA | 107.4° | 109.5° |
| CA | C | O | 122.5° | 120.0° |
| CA | C | OXT | 114.2° | 120.0° |
| CG | CB | HB2 | 108.4° | 109.5° |
| CG | CB | HB3 | 108.4° | 109.5° |
| CB | CG | CD1 | 119.8° | 119.9° |
| CB | CG | CD2 | 119.1° | 120.0° |
| HB2 | CB | HB3 | 109.4° | 109.5° |
| CD1 | CG | CD2 | 121.1° | 120.1° |
| CG | CD1 | CE1 | 120.1° | 120.1° |
| CG | CD1 | HD1 | 119.9° | 120.0° |
| CG | CD2 | CE2 | 119.1° | 120.1° |
| CG | CD2 | HD2 | 120.5° | 120.0° |
| CE1 | CD1 | HD1 | 120.0° | 119.9° |
| CD1 | CE1 | CZ | 118.3° | 119.9° |
| CD1 | CE1 | HE1 | 120.8° | 120.1° |
| CE2 | CD2 | HD2 | 120.5° | 120.0° |
| CD2 | CE2 | CZ | 119.3° | 119.9° |
| CD2 | CE2 | HE2 | 120.4° | 120.0° |
| CZ | CE1 | HE1 | 120.9° | 120.0° |
| CE1 | CZ | CE2 | 122.2° | 119.9° |
| CE1 | CZ | OH | 118.8° | 120.1° |
| CZ | CE2 | HE2 | 120.3° | 120.0° |
| CE2 | CZ | OH | 119.0° | 120.0° |
| CZ | OH | S | 120.0° | 114.0° |
| OH | S | O1 | 110.6° | 106.4° |
| OH | S | O2 | 112.8° | 106.4° |
| OH | S | O3 | 108.4° | 107.2° |
| O1 | S | O2 | 109.9° | 123.2° |
| O1 | S | O3 | 106.6° | 106.4° |
| O2 | S | O3 | 108.3° | 106.4° |
| S | O3 | HO3 | 109.5° | 114.0° |
| O | C | OXT | 123.2° | 120.1° |
| C | OXT | HXT | 109.5° | 116.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | C | 127.6° | 120.0° |
| N | CA | CB | HA | 116.6° | 120.1° |
| N | CA | C | HA | 121.1° | 120.0° |
| N | CA | CB | CG | 64.3° | 65.0° |
| N | CA | CB | HB2 | 56.4° | 55.0° |
| N | CA | CB | HB3 | 175.1° | 175.0° |
| N | CA | C | O | 169.0° | 19.9° |
| N | CA | C | OXT | 14.0° | 160.0° |
| H | N | CA | CB | 180.0° | 176.1° |
| H | N | CA | C | 56.8° | 64.0° |
| H | N | CA | HA | 64.0° | 56.0° |
| H2 | N | CA | CB | 60.0° | 60.0° |
| H2 | N | CA | C | 63.2° | 60.0° |
| H2 | N | CA | HA | 176.1° | 180.0° |
| CB | CA | C | HA | 115.6° | 120.0° |
| CA | CB | CG | HB2 | 120.6° | 120.0° |
| CA | CB | CG | HB3 | 120.6° | 120.0° |
| CA | CB | HB2 | HB3 | 118.1° | 120.0° |
| CA | CB | CG | CD1 | 57.5° | 90.0° |
| CA | CB | CG | CD2 | 123.6° | 90.3° |
| CB | CA | C | O | 67.7° | 100.0° |
| CB | CA | C | OXT | 109.3° | 80.0° |
| C | CA | CB | CG | 168.1° | 175.0° |
| C | CA | CB | HB2 | 71.3° | 65.0° |
| C | CA | CB | HB3 | 47.5° | 55.0° |
| CA | C | O | OXT | 176.8° | 179.9° |
| CA | C | OXT | HXT | 177.0° | 180.0° |
| HA | CA | CB | CG | 52.3° | 55.0° |
| HA | CA | CB | HB2 | 173.0° | 175.0° |
| HA | CA | CB | HB3 | 68.3° | 65.0° |
| HA | CA | C | O | 47.9° | 140.0° |
| HA | CA | C | OXT | 135.0° | 39.9° |
| CG | CB | HB2 | HB3 | 118.1° | 120.0° |
| CB | CG | CD1 | CD2 | 178.9° | 179.8° |
| CB | CG | CD1 | CE1 | 179.7° | 180.0° |
| CB | CG | CD1 | HD1 | 0.3° | 0.0° |
| CB | CG | CD2 | CE2 | 180.0° | 180.0° |
| CB | CG | CD2 | HD2 | 0.0° | 0.0° |
| HB2 | CB | CG | CD1 | 178.1° | 30.0° |
| HB2 | CB | CG | CD2 | 3.0° | 149.8° |
| HB3 | CB | CG | CD1 | 63.1° | 150.0° |
| HB3 | CB | CG | CD2 | 115.8° | 29.7° |
| CG | CD1 | CE1 | HD1 | 180.0° | 179.9° |
| CD1 | CG | CD2 | CE2 | 1.1° | 0.2° |
| CD1 | CG | CD2 | HD2 | 178.9° | 179.7° |
| CG | CD1 | CE1 | CZ | 1.2° | 0.1° |
| CG | CD1 | CE1 | HE1 | 178.7° | 179.9° |
| CD2 | CG | CD1 | CE1 | 1.4° | 0.2° |
| CD2 | CG | CD1 | HD1 | 178.6° | 179.7° |
| CG | CD2 | CE2 | HD2 | 180.0° | 180.0° |
| CG | CD2 | CE2 | CZ | 0.6° | 0.1° |
| CG | CD2 | CE2 | HE2 | 179.3° | 180.0° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | CE2 | 0.8° | 0.4° |
| CD1 | CE1 | CZ | OH | 179.4° | 180.0° |
| HD1 | CD1 | CE1 | CZ | 178.8° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 1.3° | 0.1° |
| CD2 | CE2 | CZ | CE1 | 0.5° | 0.3° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | OH | 179.7° | 180.0° |
| HD2 | CD2 | CE2 | CZ | 179.4° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 0.7° | 0.0° |
| CE1 | CZ | CE2 | OH | 179.8° | 179.7° |
| CE1 | CZ | CE2 | HE2 | 179.5° | 179.7° |
| CE1 | CZ | OH | S | 95.0° | 89.9° |
| HE1 | CE1 | CZ | CE2 | 179.2° | 179.8° |
| HE1 | CE1 | CZ | OH | 0.6° | 0.1° |
| CE2 | CZ | OH | S | 85.2° | 89.7° |
| HE2 | CE2 | CZ | OH | 0.3° | 0.0° |
| CZ | OH | S | O1 | 65.5° | 171.5° |
| CZ | OH | S | O2 | 58.0° | 38.5° |
| CZ | OH | S | O3 | 177.9° | 75.0° |
| OH | S | O1 | O2 | 125.2° | 123.0° |
| OH | S | O1 | O3 | 117.7° | 114.1° |
| OH | S | O2 | O3 | 120.0° | 114.1° |
| OH | S | O3 | HO3 | 119.1° | 180.0° |
| O1 | S | O2 | O3 | 116.1° | 123.0° |
| O1 | S | O3 | HO3 | 0.0° | 66.5° |
| O2 | S | O3 | HO3 | 118.2° | 66.5° |
| O | C | OXT | HXT | 0.0° | 0.0° |
