PBE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CD | sing | 1.48Å | 1.47Å | |
| N | CA | sing | 1.47Å | 1.43Å | |
| N | CE | sing | 1.47Å | 1.47Å | |
| N | CF | sing | 1.47Å | 1.47Å | |
| CD | CG | sing | 1.55Å | 1.52Å | |
| CD | HD1 | sing | 1.09Å | 1.10Å | |
| CD | HD2 | sing | 1.09Å | 1.10Å | |
| CA | CB | sing | 1.54Å | 1.48Å | |
| CA | C | sing | 1.51Å | 1.34Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | CG | sing | 1.55Å | 1.53Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CG | HG1 | sing | 1.09Å | 1.10Å | |
| CG | HG2 | sing | 1.09Å | 1.10Å | |
| CE | HE1 | sing | 1.09Å | 1.10Å | |
| CE | HE2 | sing | 1.09Å | 1.10Å | |
| CE | HE3 | sing | 1.09Å | 1.10Å | |
| CF | HF1 | sing | 1.09Å | 1.10Å | |
| CF | HF2 | sing | 1.09Å | 1.10Å | |
| CF | HF3 | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C | OXT | sing | 1.34Å | 1.22Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CD | N | CA | 99.8° | 108.5° |
| CD | N | CE | 110.2° | 109.6° |
| CD | N | CF | 108.2° | 109.6° |
| N | CD | CG | 106.3° | 104.8° |
| N | CD | HD1 | 111.2° | 110.4° |
| N | CD | HD2 | 110.5° | 110.4° |
| CA | N | CE | 115.3° | 109.7° |
| CA | N | CF | 115.0° | 109.7° |
| N | CA | CB | 108.4° | 107.3° |
| N | CA | C | 126.5° | 110.0° |
| N | CA | HA | 98.3° | 109.8° |
| CE | N | CF | 107.8° | 109.7° |
| N | CE | HE1 | 109.5° | 109.5° |
| N | CE | HE2 | 109.5° | 109.5° |
| N | CE | HE3 | 109.5° | 109.5° |
| N | CF | HF1 | 109.5° | 109.5° |
| N | CF | HF2 | 109.5° | 109.5° |
| N | CF | HF3 | 109.5° | 109.4° |
| CG | CD | HD1 | 111.2° | 110.3° |
| CG | CD | HD2 | 110.5° | 110.4° |
| CD | CG | CB | 104.9° | 101.6° |
| CD | CG | HG1 | 112.0° | 111.0° |
| CD | CG | HG2 | 111.0° | 111.0° |
| HD1 | CD | HD2 | 107.1° | 110.5° |
| CB | CA | C | 113.2° | 109.9° |
| CB | CA | HA | 117.7° | 109.9° |
| CA | CB | CG | 100.6° | 103.0° |
| CA | CB | HB1 | 114.4° | 110.7° |
| CA | CB | HB2 | 112.6° | 110.7° |
| C | CA | HA | 91.0° | 109.9° |
| CA | C | O | 117.9° | 120.0° |
| CA | C | OXT | 124.1° | 120.0° |
| CG | CB | HB1 | 114.4° | 110.7° |
| CG | CB | HB2 | 112.5° | 110.7° |
| CB | CG | HG1 | 112.0° | 111.0° |
| CB | CG | HG2 | 111.0° | 111.0° |
| HB1 | CB | HB2 | 102.9° | 110.7° |
| HG1 | CG | HG2 | 106.0° | 110.9° |
| HE1 | CE | HE2 | 109.5° | 109.5° |
| HE1 | CE | HE3 | 109.4° | 109.4° |
| HE2 | CE | HE3 | 109.5° | 109.4° |
| HF1 | CF | HF2 | 109.5° | 109.5° |
| HF1 | CF | HF3 | 109.4° | 109.5° |
| HF2 | CF | HF3 | 109.5° | 109.4° |
| O | C | OXT | 117.8° | 120.0° |
| C | OXT | HXT | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CD | N | CA | CE | 118.0° | 119.7° |
| CD | N | CA | CF | 115.5° | 119.7° |
| CD | N | CE | CF | 117.9° | 120.4° |
| N | CD | CG | HD1 | 121.2° | 118.8° |
| N | CD | CG | HD2 | 120.0° | 118.8° |
| N | CD | HD1 | HD2 | 120.8° | 122.4° |
| CD | N | CA | CB | 46.3° | 1.1° |
| CD | N | CA | C | 93.4° | 118.5° |
| CD | N | CA | HA | 169.2° | 120.5° |
| N | CD | CG | CB | 15.8° | 37.1° |
| N | CD | CG | HG1 | 137.5° | 81.0° |
| N | CD | CG | HG2 | 104.2° | 155.1° |
| CD | N | CE | HE1 | 152.8° | 169.7° |
| CD | N | CE | HE2 | 87.2° | 49.6° |
| CD | N | CE | HE3 | 32.9° | 70.4° |
| CD | N | CF | HF1 | 7.5° | 61.2° |
| CD | N | CF | HF2 | 112.5° | 58.9° |
| CD | N | CF | HF3 | 127.5° | 178.9° |
| CA | N | CE | CF | 130.0° | 120.5° |
| CA | N | CD | CG | 36.8° | 24.1° |
| CA | N | CD | HD1 | 84.4° | 142.9° |
| CA | N | CD | HD2 | 156.8° | 94.7° |
| N | CA | CB | C | 145.6° | 119.6° |
| N | CA | CB | HA | 110.2° | 119.3° |
| N | CA | C | HA | 101.0° | 121.0° |
| N | CA | CB | CG | 36.2° | 22.2° |
| N | CA | CB | HB1 | 86.9° | 140.6° |
| N | CA | CB | HB2 | 156.1° | 96.2° |
| CA | N | CE | HE1 | 40.8° | 50.6° |
| CA | N | CE | HE2 | 160.8° | 69.4° |
| CA | N | CE | HE3 | 79.1° | 170.6° |
| CA | N | CF | HF1 | 103.0° | 179.8° |
| CA | N | CF | HF2 | 137.0° | 60.1° |
| CA | N | CF | HF3 | 16.9° | 59.8° |
| N | CA | C | O | 55.5° | 54.2° |
| N | CA | C | OXT | 129.4° | 125.9° |
| CE | N | CD | CG | 158.5° | 143.9° |
| CE | N | CD | HD1 | 37.3° | 97.3° |
| CE | N | CD | HD2 | 81.5° | 25.1° |
| CE | N | CA | CB | 164.4° | 120.8° |
| CE | N | CA | C | 24.6° | 1.3° |
| CE | N | CA | HA | 72.7° | 119.8° |
| N | CE | HE1 | HE2 | 120.0° | 120.0° |
| N | CE | HE1 | HE3 | 120.0° | 120.0° |
| N | CE | HE2 | HE3 | 120.0° | 120.0° |
| CE | N | CF | HF1 | 126.8° | 59.3° |
| CE | N | CF | HF2 | 6.7° | 179.4° |
| CE | N | CF | HF3 | 113.3° | 60.7° |
| CF | N | CD | CG | 83.8° | 95.6° |
| CF | N | CD | HD1 | 155.0° | 23.2° |
| CF | N | CD | HD2 | 36.2° | 145.6° |
| CF | N | CA | CB | 69.2° | 118.7° |
| CF | N | CA | C | 151.1° | 121.8° |
| CF | N | CA | HA | 53.7° | 0.7° |
| CF | N | CE | HE1 | 89.2° | 69.9° |
| CF | N | CE | HE2 | 30.8° | 170.1° |
| CF | N | CE | HE3 | 150.8° | 50.1° |
| N | CF | HF1 | HF2 | 120.0° | 120.1° |
| N | CF | HF1 | HF3 | 120.0° | 120.0° |
| N | CF | HF2 | HF3 | 120.0° | 119.9° |
| CG | CD | HD1 | HD2 | 120.8° | 122.3° |
| CD | CG | CB | CA | 11.1° | 35.6° |
| CD | CG | CB | HG1 | 121.7° | 118.1° |
| CD | CG | CB | HG2 | 120.0° | 118.1° |
| CD | CG | CB | HB1 | 112.0° | 154.0° |
| CD | CG | CB | HB2 | 131.1° | 82.7° |
| CD | CG | HG1 | HG2 | 121.2° | 123.9° |
| HD1 | CD | CG | CB | 105.5° | 155.9° |
| HD1 | CD | CG | HG1 | 16.2° | 37.8° |
| HD1 | CD | CG | HG2 | 134.5° | 86.0° |
| HD2 | CD | CG | CB | 135.7° | 81.7° |
| HD2 | CD | CG | HG1 | 102.6° | 160.1° |
| HD2 | CD | CG | HG2 | 15.7° | 36.3° |
| CB | CA | C | HA | 120.9° | 121.0° |
| CA | CB | CG | HB1 | 123.1° | 118.4° |
| CA | CB | CG | HB2 | 120.0° | 118.4° |
| CA | CB | HB1 | HB2 | 122.4° | 123.2° |
| CA | CB | CG | HG1 | 110.7° | 82.5° |
| CA | CB | CG | HG2 | 131.0° | 153.7° |
| CB | CA | C | O | 82.6° | 63.8° |
| CB | CA | C | OXT | 92.5° | 116.2° |
| C | CA | CB | CG | 109.4° | 141.9° |
| C | CA | CB | HB1 | 127.6° | 99.8° |
| C | CA | CB | HB2 | 10.6° | 23.4° |
| CA | C | O | OXT | 175.4° | 179.9° |
| CA | C | OXT | HXT | 175.1° | 180.0° |
| HA | CA | CB | CG | 146.4° | 97.1° |
| HA | CA | CB | HB1 | 23.3° | 21.3° |
| HA | CA | CB | HB2 | 93.7° | 144.5° |
| HA | CA | C | O | 156.6° | 175.2° |
| HA | CA | C | OXT | 28.4° | 4.9° |
| CG | CB | HB1 | HB2 | 122.3° | 123.2° |
| CB | CG | HG1 | HG2 | 121.3° | 123.9° |
| HB1 | CB | CG | HG1 | 126.3° | 35.9° |
| HB1 | CB | CG | HG2 | 8.0° | 87.9° |
| HB2 | CB | CG | HG1 | 9.3° | 159.1° |
| HB2 | CB | CG | HG2 | 109.0° | 35.3° |
| HE1 | CE | HE2 | HE3 | 120.0° | 120.0° |
| HF1 | CF | HF2 | HF3 | 119.9° | 120.0° |
| O | C | OXT | HXT | 0.0° | 0.1° |
