2MM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SD | CE | sing | 1.81Å | 1.77Å | |
| CE | HE | sing | 1.09Å | 1.10Å | |
| CE | HEA | sing | 1.09Å | 1.10Å | |
| CE | HEB | sing | 1.09Å | 1.10Å | |
| CG | SD | sing | 1.81Å | 1.79Å | |
| CB | CG | sing | 1.53Å | 1.54Å | |
| CG | HG | sing | 1.09Å | 1.10Å | |
| CG | HGA | sing | 1.09Å | 1.10Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| C | CA | sing | 1.51Å | 1.49Å | |
| N | CA | sing | 1.47Å | 1.52Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| C | OXT | sing | 1.34Å | 1.86Å | |
| CN2 | N | sing | 1.47Å | 1.47Å | |
| CN1 | N | sing | 1.47Å | 1.47Å | |
| CN2 | HN2 | sing | 1.09Å | 1.10Å | |
| CN2 | HN2A | sing | 1.09Å | 1.10Å | |
| CN2 | HN2B | sing | 1.09Å | 1.10Å | |
| CN1 | HN1 | sing | 1.09Å | 1.10Å | |
| CN1 | HN1A | sing | 1.09Å | 1.10Å | |
| CN1 | HN1B | sing | 1.09Å | 1.10Å | |
| OXT | HOXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| SD | CE | HE | 109.5° | 109.5° |
| SD | CE | HEA | 109.5° | 109.4° |
| SD | CE | HEB | 109.5° | 109.5° |
| CE | SD | CG | 102.4° | 103.0° |
| HE | CE | HEA | 109.5° | 109.4° |
| HE | CE | HEB | 109.4° | 109.5° |
| HEA | CE | HEB | 109.4° | 109.5° |
| SD | CG | CB | 109.3° | 109.5° |
| SD | CG | HG | 109.5° | 109.5° |
| SD | CG | HGA | 109.6° | 109.5° |
| CB | CG | HG | 109.5° | 109.5° |
| CB | CG | HGA | 109.5° | 109.4° |
| CG | CB | CA | 117.9° | 109.5° |
| CG | CB | HB | 106.8° | 109.5° |
| CG | CB | HBA | 104.8° | 109.4° |
| HG | CG | HGA | 109.3° | 109.5° |
| CA | CB | HB | 106.7° | 109.5° |
| CA | CB | HBA | 104.8° | 109.5° |
| CB | CA | C | 105.6° | 109.5° |
| CB | CA | N | 112.9° | 109.5° |
| CB | CA | HA | 111.7° | 109.4° |
| HB | CB | HBA | 116.4° | 109.5° |
| C | CA | N | 114.4° | 109.5° |
| C | CA | HA | 110.1° | 109.5° |
| CA | C | O | 120.1° | 120.0° |
| CA | C | OXT | 105.4° | 120.0° |
| N | CA | HA | 102.3° | 109.5° |
| CA | N | CN2 | 117.3° | 111.0° |
| CA | N | CN1 | 111.4° | 111.0° |
| O | C | OXT | 126.0° | 120.0° |
| C | OXT | HOXT | 109.5° | 117.0° |
| CN2 | N | CN1 | 104.7° | 111.0° |
| N | CN2 | HN2 | 109.5° | 109.5° |
| N | CN2 | HN2A | 109.5° | 109.4° |
| N | CN2 | HN2B | 109.4° | 109.5° |
| N | CN1 | HN1 | 109.5° | 109.5° |
| N | CN1 | HN1A | 109.5° | 109.4° |
| N | CN1 | HN1B | 109.5° | 109.5° |
| HN2 | CN2 | HN2A | 109.5° | 109.5° |
| HN2 | CN2 | HN2B | 109.5° | 109.5° |
| HN2A | CN2 | HN2B | 109.5° | 109.5° |
| HN1 | CN1 | HN1A | 109.5° | 109.5° |
| HN1 | CN1 | HN1B | 109.4° | 109.5° |
| HN1A | CN1 | HN1B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SD | CE | HE | HEA | 120.0° | 119.9° |
| SD | CE | HE | HEB | 120.0° | 120.0° |
| SD | CE | HEA | HEB | 120.0° | 120.0° |
| CE | SD | CG | CB | 147.8° | 180.0° |
| CE | SD | CG | HG | 27.7° | 60.0° |
| CE | SD | CG | HGA | 92.2° | 60.1° |
| HE | CE | HEA | HEB | 120.0° | 120.0° |
| HE | CE | SD | CG | 88.6° | 60.0° |
| HEA | CE | SD | CG | 151.3° | 59.9° |
| HEB | CE | SD | CG | 31.3° | 180.0° |
| SD | CG | CB | HG | 120.0° | 120.1° |
| SD | CG | CB | HGA | 120.1° | 120.0° |
| SD | CG | HG | HGA | 120.1° | 120.0° |
| SD | CG | CB | CA | 176.2° | 180.0° |
| SD | CG | CB | HB | 63.8° | 59.9° |
| SD | CG | CB | HBA | 60.2° | 60.0° |
| CB | CG | HG | HGA | 120.0° | 119.9° |
| CG | CB | CA | HB | 120.0° | 120.0° |
| CG | CB | CA | HBA | 116.0° | 119.9° |
| CG | CB | HB | HBA | 116.5° | 119.9° |
| CG | CB | CA | C | 42.2° | 175.0° |
| CG | CB | CA | N | 167.9° | 65.0° |
| CG | CB | CA | HA | 77.4° | 55.0° |
| HG | CG | CB | CA | 56.1° | 59.9° |
| HG | CG | CB | HB | 176.1° | 180.0° |
| HG | CG | CB | HBA | 59.9° | 60.0° |
| HGA | CG | CB | CA | 63.8° | 60.0° |
| HGA | CG | CB | HB | 56.2° | 60.0° |
| HGA | CG | CB | HBA | 179.8° | 180.0° |
| CA | CB | HB | HBA | 116.5° | 120.1° |
| CB | CA | C | N | 124.8° | 120.0° |
| CB | CA | C | HA | 120.7° | 119.9° |
| CB | CA | N | HA | 120.2° | 120.0° |
| CB | CA | C | O | 74.9° | 93.2° |
| CB | CA | C | OXT | 135.3° | 86.7° |
| CB | CA | N | CN2 | 74.3° | 175.3° |
| CB | CA | N | CN1 | 165.1° | 51.4° |
| HB | CB | CA | C | 77.8° | 55.0° |
| HB | CB | CA | N | 47.9° | 175.0° |
| HB | CB | CA | HA | 162.6° | 65.0° |
| HBA | CB | CA | C | 158.2° | 65.1° |
| HBA | CB | CA | N | 76.1° | 55.0° |
| HBA | CB | CA | HA | 38.6° | 175.0° |
| C | CA | N | HA | 119.0° | 120.0° |
| CA | C | O | OXT | 143.2° | 179.9° |
| C | CA | N | CN2 | 46.4° | 55.3° |
| C | CA | N | CN1 | 74.2° | 68.6° |
| CA | C | OXT | HOXT | 147.4° | 179.9° |
| N | CA | C | O | 49.9° | 26.8° |
| N | CA | C | OXT | 99.9° | 153.2° |
| CA | N | CN2 | CN1 | 124.0° | 123.9° |
| CA | N | CN2 | HN2 | 88.0° | 63.9° |
| CA | N | CN2 | HN2A | 32.0° | 176.0° |
| CA | N | CN2 | HN2B | 152.0° | 56.1° |
| CA | N | CN1 | HN1 | 64.9° | 61.9° |
| CA | N | CN1 | HN1A | 55.2° | 178.2° |
| CA | N | CN1 | HN1B | 175.2° | 58.2° |
| HA | CA | C | O | 164.4° | 146.9° |
| HA | CA | C | OXT | 14.6° | 33.2° |
| HA | CA | N | CN2 | 165.5° | 64.7° |
| HA | CA | N | CN1 | 44.9° | 171.4° |
| O | C | OXT | HOXT | 0.0° | 0.0° |
| N | CN2 | HN2 | HN2A | 120.0° | 120.0° |
| N | CN2 | HN2 | HN2B | 120.0° | 120.0° |
| N | CN2 | HN2A | HN2B | 120.0° | 119.9° |
| CN2 | N | CN1 | HN1 | 167.4° | 174.2° |
| CN2 | N | CN1 | HN1A | 72.6° | 54.3° |
| CN2 | N | CN1 | HN1B | 47.4° | 65.7° |
| CN1 | N | CN2 | HN2 | 36.0° | 60.0° |
| CN1 | N | CN2 | HN2A | 156.0° | 60.1° |
| CN1 | N | CN2 | HN2B | 84.0° | 180.0° |
| N | CN1 | HN1 | HN1A | 120.0° | 119.9° |
| N | CN1 | HN1 | HN1B | 120.0° | 120.1° |
| N | CN1 | HN1A | HN1B | 120.0° | 120.0° |
| HN2 | CN2 | HN2A | HN2B | 120.0° | 120.1° |
| HN1 | CN1 | HN1A | HN1B | 120.0° | 120.0° |
