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 | 1.02Å | |
| N | HN2 | sing | 1.01Å | 1.02Å | |
| CA | CB | sing | 1.53Å | 1.51Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| CB | CG | sing | 1.51Å | 1.49Å | |
| CB | HB1 | sing | 1.09Å | 1.12Å | |
| CB | HB2 | 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 | 1.38Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| CE1 | CZ | doub | 1.39Å | 1.39Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.10Å | |
| CD2 | CE2 | doub | 1.38Å | 1.37Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CE2 | CZ | sing | 1.39Å | 1.38Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.10Å | |
| CZ | OH | sing | 1.36Å | 1.37Å | |
| OH | S | sing | 1.52Å | 1.55Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| S | O2 | doub | 1.42Å | 1.58Å | |
| S | O3 | doub | 1.42Å | 1.58Å | |
| S | O4 | sing | 1.52Å | 1.68Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 109.8° | 106.7° |
| CA | N | HN2 | 112.0° | 106.7° |
| N | CA | CB | 109.8° | 109.5° |
| N | CA | C | 113.6° | 109.5° |
| N | CA | HA | 106.3° | 109.5° |
| H | N | HN2 | 112.2° | 106.7° |
| CB | CA | C | 108.9° | 109.5° |
| CB | CA | HA | 111.1° | 109.4° |
| CA | CB | CG | 111.7° | 109.5° |
| CA | CB | HB1 | 111.4° | 109.5° |
| CA | CB | HB2 | 111.4° | 109.5° |
| C | CA | HA | 107.2° | 109.4° |
| CA | C | O | 120.4° | 120.0° |
| CA | C | OXT | 115.8° | 120.1° |
| CG | CB | HB1 | 111.4° | 109.5° |
| CG | CB | HB2 | 111.4° | 109.4° |
| CB | CG | CD1 | 120.6° | 119.9° |
| CB | CG | CD2 | 120.5° | 119.9° |
| HB1 | CB | HB2 | 99.0° | 109.4° |
| CD1 | CG | CD2 | 118.8° | 120.1° |
| CG | CD1 | CE1 | 120.9° | 120.0° |
| CG | CD1 | HD1 | 119.9° | 120.0° |
| CG | CD2 | CE2 | 121.1° | 120.0° |
| CG | CD2 | HD2 | 119.9° | 120.0° |
| CE1 | CD1 | HD1 | 119.2° | 120.0° |
| CD1 | CE1 | CZ | 119.0° | 120.0° |
| CD1 | CE1 | HE1 | 120.3° | 120.0° |
| CZ | CE1 | HE1 | 120.7° | 120.1° |
| CE1 | CZ | CE2 | 120.8° | 119.9° |
| CE1 | CZ | OH | 119.9° | 120.0° |
| CE2 | CD2 | HD2 | 119.0° | 120.0° |
| CD2 | CE2 | CZ | 119.4° | 120.0° |
| CD2 | CE2 | HE2 | 120.0° | 120.0° |
| CZ | CE2 | HE2 | 120.7° | 120.0° |
| CE2 | CZ | OH | 119.3° | 120.1° |
| CZ | OH | S | 118.8° | 106.8° |
| OH | S | O2 | 110.5° | 105.8° |
| OH | S | O3 | 108.6° | 105.7° |
| OH | S | O4 | 109.0° | 107.4° |
| O | C | OXT | 123.4° | 119.9° |
| C | OXT | HXT | 115.8° | 120.1° |
| O2 | S | O3 | 110.5° | 125.3° |
| O2 | S | O4 | 108.9° | 105.8° |
| O3 | S | O4 | 109.4° | 105.8° |
| S | O4 | HO4 | 108.9° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | HN2 | 125.3° | 113.8° |
| N | CA | CB | C | 124.9° | 120.0° |
| N | CA | CB | HA | 117.3° | 120.0° |
| N | CA | C | HA | 117.0° | 120.0° |
| N | CA | CB | CG | 62.6° | 60.0° |
| N | CA | CB | HB1 | 62.7° | 60.1° |
| N | CA | CB | HB2 | 172.2° | 180.0° |
| N | CA | C | O | 152.1° | 30.1° |
| N | CA | C | OXT | 35.1° | 150.1° |
| H | N | CA | CB | 180.0° | 53.8° |
| H | N | CA | C | 57.7° | 173.9° |
| H | N | CA | HA | 59.8° | 66.2° |
| HN2 | N | CA | CB | 54.7° | 60.0° |
| HN2 | N | CA | C | 176.9° | 60.0° |
| HN2 | N | CA | HA | 65.6° | 180.0° |
| CB | CA | C | HA | 120.2° | 119.9° |
| CA | CB | CG | HB1 | 125.3° | 120.1° |
| CA | CB | CG | HB2 | 125.3° | 120.0° |
| CA | CB | HB1 | HB2 | 117.3° | 120.0° |
| CA | CB | CG | CD1 | 55.3° | 90.0° |
| CA | CB | CG | CD2 | 121.8° | 90.3° |
| CB | CA | C | O | 85.2° | 89.9° |
| CB | CA | C | OXT | 87.6° | 89.9° |
| C | CA | CB | CG | 172.5° | 180.0° |
| C | CA | CB | HB1 | 62.2° | 60.0° |
| C | CA | CB | HB2 | 47.2° | 60.0° |
| CA | C | O | OXT | 172.3° | 179.8° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| HA | CA | CB | CG | 54.7° | 60.0° |
| HA | CA | CB | HB1 | 180.0° | 179.9° |
| HA | CA | CB | HB2 | 70.6° | 60.0° |
| HA | CA | C | O | 35.1° | 150.1° |
| HA | CA | C | OXT | 152.1° | 30.0° |
| CG | CB | HB1 | HB2 | 117.3° | 120.0° |
| CB | CG | CD1 | CD2 | 177.1° | 179.7° |
| CB | CG | CD1 | CE1 | 176.9° | 180.0° |
| CB | CG | CD1 | HD1 | 3.1° | 0.0° |
| CB | CG | CD2 | CE2 | 176.9° | 179.7° |
| CB | CG | CD2 | HD2 | 3.1° | 0.3° |
| HB1 | CB | CG | CD1 | 179.5° | 30.0° |
| HB1 | CB | CG | CD2 | 3.5° | 149.6° |
| HB2 | CB | CG | CD1 | 70.0° | 150.0° |
| HB2 | CB | CG | CD2 | 113.0° | 29.7° |
| CG | CD1 | CE1 | HD1 | 180.0° | 180.0° |
| CG | CD1 | CE1 | CZ | 0.3° | 0.0° |
| CG | CD1 | CE1 | HE1 | 179.8° | 179.9° |
| CD1 | CG | CD2 | CE2 | 0.1° | 0.6° |
| CD1 | CG | CD2 | HD2 | 179.9° | 180.0° |
| CD2 | CG | CD1 | CE1 | 0.2° | 0.3° |
| CD2 | CG | CD1 | HD1 | 179.8° | 179.7° |
| CG | CD2 | CE2 | HD2 | 180.0° | 179.4° |
| CG | CD2 | CE2 | CZ | 0.2° | 0.6° |
| CG | CD2 | CE2 | HE2 | 179.8° | 179.7° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | CE2 | 0.4° | 0.0° |
| CD1 | CE1 | CZ | OH | 179.6° | 180.0° |
| HD1 | CD1 | CE1 | CZ | 179.7° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.3° | 0.1° |
| CE1 | CZ | CE2 | CD2 | 0.4° | 0.3° |
| CE1 | CZ | CE2 | OH | 180.0° | 179.9° |
| CE1 | CZ | CE2 | HE2 | 179.7° | 180.0° |
| CE1 | CZ | OH | S | 96.8° | 90.1° |
| HE1 | CE1 | CZ | CE2 | 179.7° | 179.9° |
| HE1 | CE1 | CZ | OH | 0.4° | 0.1° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 179.7° |
| CD2 | CE2 | CZ | OH | 179.6° | 179.7° |
| HD2 | CD2 | CE2 | CZ | 179.8° | 179.9° |
| HD2 | CD2 | CE2 | HE2 | 0.2° | 0.3° |
| CE2 | CZ | OH | S | 83.2° | 90.0° |
| HE2 | CE2 | CZ | OH | 0.4° | 0.1° |
| CZ | OH | S | O2 | 52.4° | 157.4° |
| CZ | OH | S | O3 | 68.9° | 22.6° |
| CZ | OH | S | O4 | 172.0° | 89.9° |
| OH | S | O2 | O3 | 120.2° | 123.1° |
| OH | S | O2 | O4 | 119.6° | 113.8° |
| OH | S | O3 | O4 | 118.8° | 113.7° |
| OH | S | O4 | HO4 | 180.0° | 180.0° |
| O | C | OXT | HXT | 7.4° | 0.2° |
| O2 | S | O3 | O4 | 119.9° | 123.1° |
| O2 | S | O4 | HO4 | 59.4° | 67.3° |
| O3 | S | O4 | HO4 | 61.4° | 67.4° |
