A1JPL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C3 | sing | 1.81Å | 1.83Å | |
| CA | C3 | sing | 1.53Å | 1.51Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C | sing | 1.51Å | 1.51Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.03Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CA | HA2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| S1 | H6 | sing | 1.35Å | 1.30Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C3 | CA | 113.8° | 109.5° |
| S1 | C3 | C2 | 107.6° | 109.5° |
| S1 | C3 | H3 | 106.2° | 109.4° |
| C3 | S1 | H6 | 102.0° | 103.0° |
| C3 | CA | N | 115.5° | 109.5° |
| CA | C3 | C2 | 109.9° | 109.5° |
| C3 | CA | HA | 107.9° | 109.5° |
| C3 | CA | HA2 | 107.9° | 109.5° |
| CA | C3 | H3 | 109.7° | 109.5° |
| CA | N | H2 | 109.5° | 111.0° |
| CA | N | H | 109.4° | 111.0° |
| N | CA | HA | 107.9° | 109.5° |
| N | CA | HA2 | 107.9° | 109.5° |
| C3 | C2 | C | 116.7° | 109.5° |
| C3 | C2 | H5 | 107.7° | 109.5° |
| C3 | C2 | H4 | 107.7° | 109.4° |
| C2 | C3 | H3 | 109.5° | 109.4° |
| C2 | C | O | 122.4° | 120.0° |
| C2 | C | OXT | 118.8° | 120.0° |
| C | C2 | H5 | 107.6° | 109.5° |
| C | C2 | H4 | 107.7° | 109.5° |
| O | C | OXT | 118.8° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| H2 | N | H | 109.5° | 111.0° |
| H5 | C2 | H4 | 109.5° | 109.4° |
| HA | CA | HA2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C3 | CA | C2 | 120.7° | 120.0° |
| S1 | C3 | CA | H3 | 118.8° | 120.0° |
| S1 | C3 | CA | N | 107.6° | 60.0° |
| S1 | C3 | C2 | H3 | 115.0° | 119.9° |
| S1 | C3 | C2 | C | 175.4° | 65.0° |
| S1 | C3 | C2 | H5 | 54.4° | 55.1° |
| S1 | C3 | C2 | H4 | 63.5° | 175.0° |
| S1 | C3 | CA | HA | 13.2° | 180.0° |
| S1 | C3 | CA | HA2 | 131.5° | 60.0° |
| C3 | CA | N | HA | 120.9° | 120.0° |
| C3 | CA | N | HA2 | 120.9° | 120.0° |
| CA | C3 | C2 | H3 | 120.6° | 120.0° |
| CA | C3 | C2 | C | 51.0° | 175.0° |
| C3 | CA | N | H2 | 180.0° | 56.1° |
| C3 | CA | N | H | 60.0° | 179.9° |
| CA | C3 | C2 | H5 | 70.0° | 64.9° |
| CA | C3 | C2 | H4 | 172.1° | 55.0° |
| C3 | CA | HA | HA2 | 117.3° | 120.0° |
| CA | C3 | S1 | H6 | 180.0° | 60.0° |
| N | CA | C3 | C2 | 131.6° | 180.0° |
| CA | N | H2 | H | 120.0° | 124.0° |
| N | CA | HA | HA2 | 117.3° | 120.0° |
| N | CA | C3 | H3 | 11.2° | 60.0° |
| C3 | C2 | C | H5 | 121.0° | 120.0° |
| C3 | C2 | C | H4 | 121.1° | 120.0° |
| C3 | C2 | C | O | 8.2° | 0.0° |
| C3 | C2 | C | OXT | 171.8° | 179.8° |
| C3 | C2 | H5 | H4 | 116.7° | 119.9° |
| C2 | C3 | CA | HA | 107.5° | 60.0° |
| C2 | C3 | CA | HA2 | 10.8° | 60.0° |
| C2 | C3 | S1 | H6 | 57.9° | 60.1° |
| C2 | C | O | OXT | 180.0° | 179.8° |
| C | C2 | H5 | H4 | 116.7° | 120.0° |
| C | C2 | C3 | H3 | 69.6° | 55.0° |
| C2 | C | OXT | HXT | 180.0° | 179.7° |
| O | C | C2 | H5 | 129.3° | 120.0° |
| O | C | C2 | H4 | 112.8° | 120.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | C2 | H5 | 50.7° | 60.2° |
| OXT | C | C2 | H4 | 67.2° | 59.8° |
| H2 | N | CA | HA | 59.1° | 176.1° |
| H2 | N | CA | HA2 | 59.2° | 64.0° |
| H | N | CA | HA | 179.2° | 59.9° |
| H | N | CA | HA2 | 60.9° | 60.0° |
| H5 | C2 | C3 | H3 | 169.4° | 175.0° |
| H4 | C2 | C3 | H3 | 51.5° | 65.1° |
| HA | CA | C3 | H3 | 132.0° | 60.0° |
| HA2 | CA | C3 | H3 | 109.7° | 180.0° |
| H3 | C3 | S1 | H6 | 59.2° | 180.0° |
