SMC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.49Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| CB | SG | sing | 1.81Å | 1.81Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CB | HB3 | sing | 1.09Å | 1.11Å | |
| SG | CS | sing | 1.81Å | 1.81Å | |
| CS | HCS1 | sing | 1.09Å | 1.11Å | |
| CS | HCS2 | sing | 1.09Å | 1.12Å | |
| CS | HCS3 | sing | 1.09Å | 1.11Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.30Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 108.8° | 106.7° |
| CA | N | H2 | 112.5° | 106.7° |
| N | CA | CB | 108.8° | 109.4° |
| N | CA | C | 108.2° | 109.5° |
| N | CA | HA | 109.4° | 109.5° |
| H | N | H2 | 112.5° | 106.8° |
| CB | CA | C | 104.9° | 109.5° |
| CB | CA | HA | 112.3° | 109.4° |
| CA | CB | SG | 102.6° | 109.5° |
| CA | CB | HB2 | 114.8° | 109.4° |
| CA | CB | HB3 | 114.9° | 109.4° |
| C | CA | HA | 113.0° | 109.5° |
| CA | C | O | 119.3° | 120.0° |
| CA | C | OXT | 121.6° | 120.0° |
| SG | CB | HB2 | 114.8° | 109.5° |
| SG | CB | HB3 | 114.8° | 109.5° |
| CB | SG | CS | 110.2° | 100.0° |
| HB2 | CB | HB3 | 95.6° | 109.4° |
| SG | CS | HCS1 | 110.2° | 109.4° |
| SG | CS | HCS2 | 111.9° | 109.4° |
| SG | CS | HCS3 | 112.0° | 109.4° |
| HCS1 | CS | HCS2 | 111.9° | 109.5° |
| HCS1 | CS | HCS3 | 111.9° | 109.5° |
| HCS2 | CS | HCS3 | 98.5° | 109.5° |
| O | C | OXT | 119.1° | 119.9° |
| C | OXT | HXT | 121.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 125.3° | 113.8° |
| N | CA | CB | C | 115.6° | 120.0° |
| N | CA | CB | HA | 121.3° | 119.9° |
| N | CA | C | HA | 121.3° | 120.0° |
| N | CA | CB | SG | 97.8° | 59.9° |
| N | CA | CB | HB2 | 27.5° | 180.0° |
| N | CA | CB | HB3 | 137.0° | 60.1° |
| N | CA | C | O | 101.0° | 30.0° |
| N | CA | C | OXT | 78.6° | 150.1° |
| H | N | CA | CB | 180.0° | 53.8° |
| H | N | CA | C | 66.5° | 173.8° |
| H | N | CA | HA | 56.9° | 66.1° |
| H2 | N | CA | CB | 54.7° | 60.1° |
| H2 | N | CA | C | 168.1° | 60.0° |
| H2 | N | CA | HA | 68.4° | 180.0° |
| CB | CA | C | HA | 122.7° | 120.0° |
| CA | CB | SG | HB2 | 125.3° | 120.0° |
| CA | CB | SG | HB3 | 125.3° | 120.0° |
| CA | CB | HB2 | HB3 | 120.7° | 119.9° |
| CA | CB | SG | CS | 155.5° | 180.0° |
| CB | CA | C | O | 15.0° | 90.0° |
| CB | CA | C | OXT | 165.4° | 89.9° |
| C | CA | CB | SG | 146.7° | 180.0° |
| C | CA | CB | HB2 | 88.1° | 59.9° |
| C | CA | CB | HB3 | 21.4° | 60.0° |
| CA | C | O | OXT | 179.6° | 179.9° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| HA | CA | CB | SG | 23.5° | 60.0° |
| HA | CA | CB | HB2 | 148.7° | 60.1° |
| HA | CA | CB | HB3 | 101.8° | 180.0° |
| HA | CA | C | O | 137.7° | 150.0° |
| HA | CA | C | OXT | 42.7° | 30.1° |
| SG | CB | HB2 | HB3 | 120.6° | 120.0° |
| CB | SG | CS | HCS1 | 180.0° | 180.0° |
| CB | SG | CS | HCS2 | 54.8° | 60.0° |
| CB | SG | CS | HCS3 | 54.7° | 60.0° |
| HB2 | CB | SG | CS | 79.2° | 60.0° |
| HB3 | CB | SG | CS | 30.2° | 60.0° |
| SG | CS | HCS1 | HCS2 | 125.2° | 120.0° |
| SG | CS | HCS1 | HCS3 | 125.3° | 120.0° |
| SG | CS | HCS2 | HCS3 | 117.9° | 120.0° |
| HCS1 | CS | HCS2 | HCS3 | 117.9° | 120.1° |
| O | C | OXT | HXT | 0.4° | 0.1° |
