Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.21Å | 1.25Å | |
| C | CH3 | sing | 1.51Å | 1.50Å | |
| CH3 | H1 | sing | 1.09Å | 1.10Å | |
| CH3 | H2 | sing | 1.09Å | 1.10Å | |
| CH3 | H3 | sing | 1.09Å | 1.10Å | |
| N | CA | sing | 1.46Å | 1.42Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CA | C1 | sing | 1.51Å | 1.52Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | OXT | sing | 1.34Å | 1.26Å | |
| CB | SG | sing | 1.81Å | 1.80Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| SG | HG | sing | 1.34Å | 1.30Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C | N | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CH3 | 121.7° | 120.0° |
| O | C | N | 120.3° | 120.0° |
| C | CH3 | H1 | 109.5° | 109.5° |
| C | CH3 | H2 | 109.5° | 109.5° |
| C | CH3 | H3 | 109.4° | 109.5° |
| CH3 | C | N | 118.0° | 120.0° |
| H1 | CH3 | H2 | 109.4° | 109.5° |
| H1 | CH3 | H3 | 109.5° | 109.4° |
| H2 | CH3 | H3 | 109.5° | 109.5° |
| CA | N | H | 116.4° | 120.0° |
| N | CA | C1 | 113.1° | 109.5° |
| N | CA | CB | 110.5° | 109.5° |
| N | CA | HA | 106.7° | 109.5° |
| CA | N | C | 127.2° | 120.0° |
| H | N | C | 116.4° | 120.0° |
| C1 | CA | CB | 110.9° | 109.5° |
| C1 | CA | HA | 106.3° | 109.5° |
| CA | C1 | O1 | 117.0° | 120.0° |
| CA | C1 | OXT | 118.0° | 120.0° |
| CB | CA | HA | 109.1° | 109.4° |
| CA | CB | SG | 108.8° | 109.5° |
| CA | CB | HB2 | 109.7° | 109.4° |
| CA | CB | HB3 | 109.7° | 109.4° |
| O1 | C1 | OXT | 125.1° | 120.0° |
| C1 | OXT | HXT | 109.5° | 117.0° |
| SG | CB | HB2 | 109.7° | 109.5° |
| SG | CB | HB3 | 109.7° | 109.5° |
| CB | SG | HG | 102.0° | 103.0° |
| HB2 | CB | HB3 | 109.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CH3 | N | 179.5° | 179.7° |
| O | C | CH3 | H1 | 0.0° | 90.0° |
| O | C | CH3 | H2 | 120.0° | 150.0° |
| O | C | CH3 | H3 | 120.0° | 29.9° |
| O | C | N | CA | 0.3° | 0.0° |
| O | C | N | H | 179.7° | 179.9° |
| C | CH3 | H1 | H2 | 120.0° | 120.1° |
| C | CH3 | H1 | H3 | 120.0° | 120.0° |
| C | CH3 | H2 | H3 | 120.0° | 120.0° |
| CH3 | C | N | CA | 179.1° | 179.7° |
| CH3 | C | N | H | 0.8° | 0.3° |
| H1 | CH3 | H2 | H3 | 120.0° | 119.9° |
| H1 | CH3 | C | N | 179.5° | 89.8° |
| H2 | CH3 | C | N | 59.5° | 30.3° |
| H3 | CH3 | C | N | 60.5° | 150.3° |
| CA | N | H | C | 180.0° | 179.9° |
| N | CA | C1 | CB | 124.8° | 120.0° |
| N | CA | C1 | HA | 116.8° | 120.0° |
| N | CA | CB | HA | 117.0° | 120.0° |
| N | CA | C1 | O1 | 175.7° | 0.0° |
| N | CA | C1 | OXT | 2.8° | 180.0° |
| N | CA | CB | SG | 65.6° | 60.0° |
| N | CA | CB | HB2 | 54.4° | 60.0° |
| N | CA | CB | HB3 | 174.4° | 180.0° |
| H | N | CA | C1 | 96.5° | 25.0° |
| H | N | CA | CB | 28.4° | 95.0° |
| H | N | CA | HA | 147.0° | 145.1° |
| C1 | CA | CB | HA | 116.8° | 120.0° |
| CA | C1 | O1 | OXT | 178.4° | 180.0° |
| C1 | CA | CB | SG | 168.2° | 180.0° |
| C1 | CA | CB | HB2 | 71.8° | 60.0° |
| C1 | CA | CB | HB3 | 48.2° | 60.0° |
| CA | C1 | OXT | HXT | 178.4° | 180.0° |
| C1 | CA | N | C | 83.5° | 155.0° |
| CB | CA | C1 | O1 | 59.6° | 120.0° |
| CB | CA | C1 | OXT | 121.9° | 60.0° |
| CA | CB | SG | HB2 | 120.0° | 120.0° |
| CA | CB | SG | HB3 | 120.0° | 120.0° |
| CA | CB | HB2 | HB3 | 120.3° | 120.0° |
| CA | CB | SG | HG | 180.0° | 180.0° |
| CB | CA | N | C | 151.6° | 84.9° |
| HA | CA | C1 | O1 | 58.9° | 120.0° |
| HA | CA | C1 | OXT | 119.6° | 60.0° |
| HA | CA | CB | SG | 51.4° | 60.0° |
| HA | CA | CB | HB2 | 171.4° | 180.0° |
| HA | CA | CB | HB3 | 68.6° | 60.0° |
| HA | CA | N | C | 33.0° | 35.0° |
| O1 | C1 | OXT | HXT | 0.0° | 0.0° |
| SG | CB | HB2 | HB3 | 120.3° | 120.0° |
| HB2 | CB | SG | HG | 60.0° | 60.1° |
| HB3 | CB | SG | HG | 60.0° | 60.0° |
