Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | N | sing | 1.46Å | 1.48Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.26Å | |
| C2 | O2 | sing | 1.34Å | 1.25Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| N | OH | sing | 1.42Å | 1.41Å | |
| N | C | sing | 1.35Å | 1.43Å | |
| OH | HO | sing | 0.97Å | 0.95Å | |
| C | O | doub | 1.22Å | 1.22Å | |
| C | OXT | sing | 1.35Å | 69.82Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N | 113.0° | 109.5° |
| C2 | C1 | H11 | 108.3° | 109.5° |
| C2 | C1 | H12 | 108.3° | 109.4° |
| C1 | C2 | O1 | 118.8° | 120.0° |
| C1 | C2 | O2 | 119.4° | 120.0° |
| N | C1 | H11 | 108.3° | 109.5° |
| N | C1 | H12 | 108.3° | 109.5° |
| C1 | N | OH | 115.3° | 120.0° |
| C1 | N | C | 119.2° | 120.0° |
| H11 | C1 | H12 | 110.7° | 109.5° |
| O1 | C2 | O2 | 121.7° | 120.0° |
| C2 | O2 | HO2 | 109.5° | 117.0° |
| OH | N | C | 116.6° | 120.0° |
| N | OH | HO | 109.5° | 114.0° |
| N | C | O | 121.1° | 120.0° |
| N | C | OXT | 170.8° | 120.0° |
| O | C | OXT | 56.5° | 120.0° |
| C | OXT | HXT | 170.8° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N | H11 | 120.0° | 120.0° |
| C2 | C1 | N | H12 | 120.0° | 119.9° |
| C2 | C1 | H11 | H12 | 118.5° | 119.9° |
| C1 | C2 | O1 | O2 | 176.8° | 179.9° |
| C1 | C2 | O2 | HO2 | 176.8° | 180.0° |
| C2 | C1 | N | OH | 19.0° | 105.0° |
| C2 | C1 | N | C | 127.4° | 75.0° |
| N | C1 | H11 | H12 | 118.5° | 120.1° |
| N | C1 | C2 | O1 | 165.5° | 0.1° |
| N | C1 | C2 | O2 | 17.6° | 180.0° |
| C1 | N | OH | C | 147.3° | 180.0° |
| C1 | N | OH | HO | 159.9° | 180.0° |
| C1 | N | C | O | 174.8° | 0.0° |
| C1 | N | C | OXT | 113.6° | 180.0° |
| H11 | C1 | C2 | O1 | 45.6° | 120.0° |
| H11 | C1 | C2 | O2 | 137.6° | 59.9° |
| H11 | C1 | N | OH | 101.0° | 135.0° |
| H11 | C1 | N | C | 112.6° | 45.0° |
| H12 | C1 | C2 | O1 | 74.5° | 120.0° |
| H12 | C1 | C2 | O2 | 102.4° | 60.0° |
| H12 | C1 | N | OH | 139.0° | 14.9° |
| H12 | C1 | N | C | 7.4° | 165.0° |
| O1 | C2 | O2 | HO2 | 0.0° | 0.1° |
| OH | N | C | O | 28.8° | 180.0° |
| OH | N | C | OXT | 100.4° | 0.0° |
| C | N | OH | HO | 12.6° | 0.0° |
| N | C | O | OXT | 169.5° | 180.0° |
| N | C | OXT | HXT | 179.9° | 180.0° |
| O | C | OXT | HXT | 102.9° | 0.0° |
