NLO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.45Å | |
| N | H | sing | 1.01Å | 1.01Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CA | HA | sing | 1.09Å | 1.09Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.37Å | |
| CB | CG | sing | 1.53Å | 1.53Å | |
| CB | HB2 | sing | 1.09Å | 1.09Å | |
| CB | HB3 | sing | 1.09Å | 1.09Å | |
| CG | CD | sing | 1.53Å | 1.53Å | |
| CG | HG2 | sing | 1.09Å | 1.09Å | |
| CG | HG3 | sing | 1.09Å | 1.09Å | |
| CD | CE | sing | 1.53Å | 1.53Å | |
| CD | HD2 | sing | 1.09Å | 1.09Å | |
| CD | HD3 | sing | 1.09Å | 1.09Å | |
| CE | HE1 | sing | 1.09Å | 1.09Å | |
| CE | HE2 | sing | 1.09Å | 1.09Å | |
| CE | HE3 | sing | 1.09Å | 1.09Å | |
| OXT | C1 | sing | 1.45Å | 1.42Å | |
| C1 | H11 | sing | 1.09Å | 1.09Å | |
| C1 | H12 | sing | 1.09Å | 1.09Å | |
| C1 | H13 | sing | 1.09Å | 1.09Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 115.9° | 106.7° |
| CA | N | H2 | 113.1° | 106.8° |
| N | CA | C | 107.2° | 109.5° |
| N | CA | CB | 108.1° | 109.4° |
| N | CA | HA | 110.1° | 109.4° |
| H | N | H2 | 30.1° | 106.7° |
| C | CA | CB | 112.9° | 109.5° |
| C | CA | HA | 108.8° | 109.4° |
| CA | C | O | 118.4° | 120.0° |
| CA | C | OXT | 116.5° | 120.0° |
| CB | CA | HA | 109.7° | 109.5° |
| CA | CB | CG | 114.5° | 109.5° |
| CA | CB | HB2 | 107.5° | 109.5° |
| CA | CB | HB3 | 108.8° | 109.5° |
| O | C | OXT | 125.2° | 120.0° |
| C | OXT | C1 | 112.6° | 120.0° |
| CG | CB | HB2 | 108.8° | 109.4° |
| CG | CB | HB3 | 109.1° | 109.5° |
| CB | CG | CD | 111.7° | 109.6° |
| CB | CG | HG2 | 109.6° | 109.4° |
| CB | CG | HG3 | 109.8° | 109.5° |
| HB2 | CB | HB3 | 107.9° | 109.5° |
| CD | CG | HG2 | 106.8° | 109.5° |
| CD | CG | HG3 | 109.9° | 109.5° |
| CG | CD | CE | 112.9° | 109.6° |
| CG | CD | HD2 | 109.5° | 109.5° |
| CG | CD | HD3 | 108.3° | 109.5° |
| HG2 | CG | HG3 | 108.9° | 109.4° |
| CE | CD | HD2 | 109.2° | 109.5° |
| CE | CD | HD3 | 108.3° | 109.4° |
| CD | CE | HE1 | 109.2° | 109.5° |
| CD | CE | HE2 | 110.1° | 109.4° |
| CD | CE | HE3 | 110.6° | 109.5° |
| HD2 | CD | HD3 | 108.5° | 109.4° |
| HE1 | CE | HE2 | 109.0° | 109.5° |
| HE1 | CE | HE3 | 108.4° | 109.5° |
| HE2 | CE | HE3 | 109.5° | 109.4° |
| OXT | C1 | H11 | 110.5° | 109.5° |
| OXT | C1 | H12 | 108.8° | 109.5° |
| OXT | C1 | H13 | 110.3° | 109.5° |
| H11 | C1 | H12 | 108.9° | 109.4° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 108.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 91.7° | 113.9° |
| N | CA | C | CB | 118.8° | 120.0° |
| N | CA | C | HA | 119.1° | 119.9° |
| N | CA | CB | HA | 120.1° | 119.9° |
| N | CA | C | O | 22.4° | 30.1° |
| N | CA | C | OXT | 157.4° | 150.0° |
| N | CA | CB | CG | 174.4° | 60.0° |
| N | CA | CB | HB2 | 64.5° | 180.0° |
| N | CA | CB | HB3 | 52.1° | 60.0° |
| H | N | CA | C | 21.7° | 60.0° |
| H | N | CA | CB | 100.2° | 60.0° |
| H | N | CA | HA | 140.0° | 180.0° |
| H2 | N | CA | C | 54.7° | 173.9° |
| H2 | N | CA | CB | 67.2° | 53.8° |
| H2 | N | CA | HA | 173.0° | 66.2° |
| C | CA | CB | HA | 121.6° | 120.0° |
| CA | C | O | OXT | 179.8° | 179.9° |
| C | CA | CB | CG | 56.1° | 179.9° |
| C | CA | CB | HB2 | 177.1° | 60.0° |
| C | CA | CB | HB3 | 66.3° | 60.0° |
| CA | C | OXT | C1 | 177.8° | 180.0° |
| CB | CA | C | O | 96.4° | 90.0° |
| CB | CA | C | OXT | 83.8° | 89.9° |
| CA | CB | CG | HB2 | 120.3° | 120.0° |
| CA | CB | CG | HB3 | 122.2° | 120.0° |
| CA | CB | HB2 | HB3 | 117.2° | 120.0° |
| CA | CB | CG | CD | 176.9° | 180.0° |
| CA | CB | CG | HG2 | 58.7° | 60.0° |
| CA | CB | CG | HG3 | 60.9° | 59.9° |
| HA | CA | C | O | 141.5° | 150.0° |
| HA | CA | C | OXT | 38.3° | 30.1° |
| HA | CA | CB | CG | 65.5° | 59.9° |
| HA | CA | CB | HB2 | 55.6° | 60.0° |
| HA | CA | CB | HB3 | 172.2° | 180.0° |
| O | C | OXT | C1 | 2.4° | 0.1° |
| C | OXT | C1 | H11 | 56.5° | 180.0° |
| C | OXT | C1 | H12 | 176.1° | 60.0° |
| C | OXT | C1 | H13 | 64.6° | 59.9° |
| CG | CB | HB2 | HB3 | 118.3° | 120.0° |
| CB | CG | CD | HG2 | 119.9° | 120.0° |
| CB | CG | CD | HG3 | 122.1° | 120.1° |
| CB | CG | HG2 | HG3 | 120.1° | 119.9° |
| CB | CG | CD | CE | 66.1° | 179.9° |
| CB | CG | CD | HD2 | 55.8° | 60.0° |
| CB | CG | CD | HD3 | 174.0° | 59.9° |
| HB2 | CB | CG | CD | 62.8° | 60.0° |
| HB2 | CB | CG | HG2 | 179.0° | 180.0° |
| HB2 | CB | CG | HG3 | 59.5° | 60.1° |
| HB3 | CB | CG | CD | 54.8° | 59.9° |
| HB3 | CB | CG | HG2 | 63.4° | 60.1° |
| HB3 | CB | CG | HG3 | 177.0° | 179.9° |
| CD | CG | HG2 | HG3 | 118.6° | 120.0° |
| CG | CD | CE | HD2 | 122.1° | 120.1° |
| CG | CD | CE | HD3 | 119.9° | 120.0° |
| CG | CD | HD2 | HD3 | 118.0° | 120.0° |
| CG | CD | CE | HE1 | 172.8° | 180.0° |
| CG | CD | CE | HE2 | 53.1° | 60.0° |
| CG | CD | CE | HE3 | 68.0° | 59.9° |
| HG2 | CG | CD | CE | 174.0° | 60.0° |
| HG2 | CG | CD | HD2 | 64.1° | 180.0° |
| HG2 | CG | CD | HD3 | 54.1° | 60.0° |
| HG3 | CG | CD | CE | 56.0° | 60.0° |
| HG3 | CG | CD | HD2 | 178.0° | 60.1° |
| HG3 | CG | CD | HD3 | 63.9° | 180.0° |
| CE | CD | HD2 | HD3 | 117.9° | 119.9° |
| CD | CE | HE1 | HE2 | 120.3° | 120.0° |
| CD | CE | HE1 | HE3 | 120.6° | 120.1° |
| CD | CE | HE2 | HE3 | 121.8° | 119.9° |
| HD2 | CD | CE | HE1 | 65.2° | 59.9° |
| HD2 | CD | CE | HE2 | 175.2° | 60.1° |
| HD2 | CD | CE | HE3 | 54.1° | 180.0° |
| HD3 | CD | CE | HE1 | 52.8° | 60.0° |
| HD3 | CD | CE | HE2 | 66.8° | 180.0° |
| HD3 | CD | CE | HE3 | 172.1° | 60.1° |
| HE1 | CE | HE2 | HE3 | 118.4° | 120.0° |
| OXT | C1 | H11 | H12 | 119.5° | 120.0° |
| OXT | C1 | H11 | H13 | 121.7° | 120.0° |
| OXT | C1 | H12 | H13 | 120.2° | 120.0° |
| H11 | C1 | H12 | H13 | 119.3° | 120.0° |
