MCS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.23Å | |
| C | CA | sing | 1.52Å | 1.54Å | |
| C | OXT | sing | 1.36Å | 1.33Å | |
| CA | N | sing | 1.44Å | 1.44Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CA | HA | sing | 1.10Å | 1.11Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| CB | SAI | sing | 1.82Å | 1.85Å | |
| CB | HBC1 | sing | 1.10Å | 1.11Å | |
| CB | HBC2 | sing | 1.09Å | 1.12Å | |
| SAI | CAK | sing | 1.76Å | 1.84Å | |
| CAK | OAC | doub | 1.22Å | 1.23Å | |
| CAK | CAG | sing | 1.51Å | 1.57Å | |
| CAG | CAJ | sing | 1.51Å | 1.58Å | |
| CAG | HAG1 | sing | 1.10Å | 1.11Å | |
| CAG | HAG2 | sing | 1.10Å | 1.12Å | |
| CAJ | OAE | sing | 1.36Å | 1.28Å | |
| CAJ | OAB | doub | 1.22Å | 1.26Å | |
| OAE | HAE | sing | 0.98Å | 0.95Å | |
| OXT | HXT | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 121.1° | 123.8° |
| O | C | OXT | 122.8° | 123.0° |
| CA | C | OXT | 116.0° | 113.3° |
| C | CA | N | 108.5° | 111.9° |
| C | CA | CB | 116.5° | 112.4° |
| C | CA | HA | 106.3° | 106.1° |
| C | OXT | HXT | 122.8° | 111.9° |
| N | CA | CB | 112.3° | 112.0° |
| N | CA | HA | 111.0° | 105.3° |
| CA | N | H | 112.6° | 119.0° |
| CA | N | H2 | 108.5° | 118.9° |
| CB | CA | HA | 101.9° | 108.8° |
| CA | CB | SAI | 109.1° | 113.7° |
| CA | CB | HBC1 | 112.4° | 109.9° |
| CA | CB | HBC2 | 112.3° | 110.4° |
| H | N | H2 | 112.5° | 120.6° |
| SAI | CB | HBC1 | 112.3° | 107.3° |
| SAI | CB | HBC2 | 112.3° | 107.6° |
| CB | SAI | CAK | 107.1° | 99.9° |
| HBC1 | CB | HBC2 | 98.1° | 107.7° |
| SAI | CAK | OAC | 118.5° | 123.3° |
| SAI | CAK | CAG | 123.5° | 112.8° |
| OAC | CAK | CAG | 117.9° | 123.9° |
| CAK | CAG | CAJ | 112.8° | 114.5° |
| CAK | CAG | HAG1 | 111.0° | 108.5° |
| CAK | CAG | HAG2 | 111.0° | 110.4° |
| CAJ | CAG | HAG1 | 111.0° | 107.7° |
| CAJ | CAG | HAG2 | 111.0° | 107.8° |
| CAG | CAJ | OAE | 118.7° | 112.5° |
| CAG | CAJ | OAB | 116.7° | 124.1° |
| HAG1 | CAG | HAG2 | 99.4° | 107.8° |
| OAE | CAJ | OAB | 124.6° | 123.4° |
| CAJ | OAE | HAE | 118.7° | 114.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | OXT | 178.8° | 179.3° |
| O | C | CA | N | 73.4° | 5.8° |
| O | C | CA | CB | 54.6° | 121.3° |
| O | C | CA | HA | 167.2° | 120.0° |
| O | C | OXT | HXT | 180.0° | 0.0° |
| C | CA | N | CB | 130.3° | 127.2° |
| C | CA | N | HA | 116.4° | 114.7° |
| C | CA | CB | HA | 115.1° | 117.1° |
| C | CA | N | H | 54.7° | 12.9° |
| C | CA | N | H2 | 180.0° | 153.7° |
| C | CA | CB | SAI | 179.0° | 59.7° |
| C | CA | CB | HBC1 | 55.8° | 180.0° |
| C | CA | CB | HBC2 | 53.7° | 61.4° |
| CA | C | OXT | HXT | 1.2° | 179.3° |
| OXT | C | CA | N | 105.4° | 174.9° |
| OXT | C | CA | CB | 126.6° | 58.0° |
| OXT | C | CA | HA | 14.0° | 60.7° |
| N | CA | CB | HA | 118.8° | 115.9° |
| CA | N | H | H2 | 123.1° | 166.4° |
| N | CA | CB | SAI | 52.9° | 67.2° |
| N | CA | CB | HBC1 | 178.2° | 53.0° |
| N | CA | CB | HBC2 | 72.3° | 171.6° |
| CB | CA | N | H | 75.5° | 114.3° |
| CB | CA | N | H2 | 49.7° | 79.1° |
| CA | CB | SAI | HBC1 | 125.3° | 121.7° |
| CA | CB | SAI | HBC2 | 125.3° | 122.7° |
| CA | CB | HBC1 | HBC2 | 118.3° | 120.3° |
| CA | CB | SAI | CAK | 169.0° | 178.3° |
| HA | CA | N | H | 171.1° | 127.7° |
| HA | CA | N | H2 | 63.6° | 39.0° |
| HA | CA | CB | SAI | 65.9° | 176.9° |
| HA | CA | CB | HBC1 | 59.3° | 62.9° |
| HA | CA | CB | HBC2 | 168.8° | 55.7° |
| SAI | CB | HBC1 | HBC2 | 118.3° | 115.6° |
| CB | SAI | CAK | OAC | 108.5° | 0.8° |
| CB | SAI | CAK | CAG | 72.8° | 180.0° |
| HBC1 | CB | SAI | CAK | 43.8° | 60.0° |
| HBC2 | CB | SAI | CAK | 65.7° | 55.6° |
| SAI | CAK | OAC | CAG | 178.8° | 179.0° |
| SAI | CAK | CAG | CAJ | 126.6° | 150.6° |
| SAI | CAK | CAG | HAG1 | 108.2° | 89.1° |
| SAI | CAK | CAG | HAG2 | 1.3° | 28.8° |
| OAC | CAK | CAG | CAJ | 52.1° | 30.3° |
| OAC | CAK | CAG | HAG1 | 73.1° | 90.0° |
| OAC | CAK | CAG | HAG2 | 177.4° | 152.1° |
| CAK | CAG | CAJ | HAG1 | 125.2° | 120.7° |
| CAK | CAG | CAJ | HAG2 | 125.2° | 123.3° |
| CAK | CAG | HAG1 | HAG2 | 116.9° | 119.5° |
| CAK | CAG | CAJ | OAE | 154.6° | 179.5° |
| CAK | CAG | CAJ | OAB | 26.1° | 0.7° |
| CAJ | CAG | HAG1 | HAG2 | 116.9° | 116.0° |
| CAG | CAJ | OAE | OAB | 179.3° | 179.8° |
| CAG | CAJ | OAE | HAE | 180.0° | 179.7° |
| HAG1 | CAG | CAJ | OAE | 29.4° | 59.8° |
| HAG1 | CAG | CAJ | OAB | 151.3° | 120.0° |
| HAG2 | CAG | CAJ | OAE | 80.1° | 56.3° |
| HAG2 | CAG | CAJ | OAB | 99.2° | 124.0° |
| OAB | CAJ | OAE | HAE | 0.7° | 0.0° |
