VDW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SG2 | CB2 | sing | 1.81Å | 1.81Å | |
| CB2 | CA2 | sing | 1.53Å | 1.52Å | |
| CA2 | N2 | sing | 1.47Å | 1.46Å | |
| CA2 | C2 | sing | 1.51Å | 1.54Å | |
| N2 | CD1 | sing | 1.35Å | 1.34Å | |
| O11 | C1 | doub | 1.21Å | 1.24Å | |
| CG1 | CD1 | sing | 1.51Å | 1.52Å | |
| CG1 | CB1 | sing | 1.53Å | 1.53Å | |
| O12 | C1 | sing | 1.34Å | 1.27Å | |
| CD1 | OE1 | doub | 1.21Å | 1.22Å | |
| C1 | CA1 | sing | 1.51Å | 1.54Å | |
| N1 | CA1 | sing | 1.47Å | 1.49Å | |
| C2 | N3 | sing | 1.35Å | 1.33Å | |
| C2 | O2 | doub | 1.21Å | 1.23Å | |
| N3 | CA3 | sing | 1.46Å | 1.45Å | |
| CA1 | CB1 | sing | 1.53Å | 1.54Å | |
| CA3 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | O31 | doub | 1.21Å | 1.25Å | |
| C3 | O32 | sing | 1.34Å | 1.26Å | |
| N1 | HN13 | sing | 1.01Å | 1.00Å | |
| N1 | HN11 | sing | 1.01Å | 1.00Å | |
| N1 | HN12 | sing | 1.01Å | 1.00Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| O12 | H1 | sing | 0.97Å | 0.95Å | |
| CB1 | HB13 | sing | 1.09Å | 1.10Å | |
| CB1 | HB12 | sing | 1.09Å | 1.10Å | |
| CG1 | HG13 | sing | 1.09Å | 1.10Å | |
| CG1 | HG12 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| CA2 | HA2 | sing | 1.09Å | 1.10Å | |
| CB2 | HB23 | sing | 1.09Å | 1.10Å | |
| CB2 | HB22 | sing | 1.09Å | 1.10Å | |
| SG2 | HSG | sing | 1.34Å | 1.30Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| O32 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| SG2 | CB2 | CA2 | 114.4° | 109.5° |
| SG2 | CB2 | HB23 | 108.2° | 109.5° |
| SG2 | CB2 | HB22 | 108.2° | 109.5° |
| CB2 | SG2 | HSG | 102.0° | 103.0° |
| CB2 | CA2 | N2 | 110.8° | 109.5° |
| CB2 | CA2 | C2 | 108.3° | 109.5° |
| CB2 | CA2 | HA2 | 106.5° | 109.5° |
| CA2 | CB2 | HB23 | 108.2° | 109.5° |
| CA2 | CB2 | HB22 | 108.2° | 109.5° |
| N2 | CA2 | C2 | 117.3° | 109.5° |
| CA2 | N2 | CD1 | 124.6° | 120.0° |
| CA2 | N2 | HN2 | 117.7° | 120.0° |
| N2 | CA2 | HA2 | 107.2° | 109.4° |
| CA2 | C2 | N3 | 116.5° | 120.0° |
| CA2 | C2 | O2 | 121.1° | 120.0° |
| C2 | CA2 | HA2 | 106.2° | 109.4° |
| N2 | CD1 | CG1 | 117.3° | 120.0° |
| N2 | CD1 | OE1 | 121.5° | 120.0° |
| CD1 | N2 | HN2 | 117.7° | 120.0° |
| O11 | C1 | O12 | 125.1° | 120.0° |
| O11 | C1 | CA1 | 117.6° | 120.0° |
| CD1 | CG1 | CB1 | 110.9° | 109.4° |
| CG1 | CD1 | OE1 | 121.1° | 120.0° |
| CD1 | CG1 | HG13 | 109.1° | 109.5° |
| CD1 | CG1 | HG12 | 109.1° | 109.4° |
| CG1 | CB1 | CA1 | 117.3° | 109.4° |
| CG1 | CB1 | HB13 | 107.5° | 109.5° |
| CG1 | CB1 | HB12 | 107.5° | 109.5° |
| CB1 | CG1 | HG13 | 109.1° | 109.5° |
| CB1 | CG1 | HG12 | 109.1° | 109.5° |
| O12 | C1 | CA1 | 117.3° | 120.0° |
| C1 | O12 | H1 | 109.5° | 117.0° |
| C1 | CA1 | N1 | 108.5° | 109.5° |
| C1 | CA1 | CB1 | 115.7° | 109.5° |
| C1 | CA1 | HA1 | 106.7° | 109.5° |
| N1 | CA1 | CB1 | 111.3° | 109.5° |
| CA1 | N1 | HN13 | 109.5° | 109.5° |
| CA1 | N1 | HN11 | 109.4° | 109.4° |
| CA1 | N1 | HN12 | 109.5° | 109.5° |
| N1 | CA1 | HA1 | 107.3° | 109.5° |
| N3 | C2 | O2 | 122.3° | 120.0° |
| C2 | N3 | CA3 | 122.1° | 120.0° |
| C2 | N3 | HN3 | 119.0° | 120.0° |
| N3 | CA3 | C3 | 113.1° | 109.5° |
| CA3 | N3 | HN3 | 118.9° | 120.0° |
| N3 | CA3 | HA31 | 108.6° | 109.5° |
| N3 | CA3 | HA32 | 108.6° | 109.5° |
| CB1 | CA1 | HA1 | 106.8° | 109.4° |
| CA1 | CB1 | HB13 | 107.5° | 109.4° |
| CA1 | CB1 | HB12 | 107.5° | 109.5° |
| CA3 | C3 | O31 | 116.8° | 120.0° |
| CA3 | C3 | O32 | 117.3° | 120.0° |
| C3 | CA3 | HA31 | 108.6° | 109.5° |
| C3 | CA3 | HA32 | 108.5° | 109.5° |
| O31 | C3 | O32 | 125.8° | 120.0° |
| C3 | O32 | H2 | 109.5° | 117.0° |
| HN13 | N1 | HN11 | 109.5° | 109.4° |
| HN13 | N1 | HN12 | 109.5° | 109.5° |
| HN11 | N1 | HN12 | 109.5° | 109.5° |
| HB13 | CB1 | HB12 | 109.5° | 109.5° |
| HG13 | CG1 | HG12 | 109.5° | 109.5° |
| HB23 | CB2 | HB22 | 109.5° | 109.5° |
| HA31 | CA3 | HA32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SG2 | CB2 | CA2 | HB23 | 120.7° | 120.0° |
| SG2 | CB2 | CA2 | HB22 | 120.7° | 120.0° |
| SG2 | CB2 | CA2 | N2 | 155.9° | 60.0° |
| SG2 | CB2 | CA2 | C2 | 74.1° | 180.0° |
| SG2 | CB2 | CA2 | HA2 | 39.7° | 60.0° |
| SG2 | CB2 | HB23 | HB22 | 117.7° | 120.0° |
| CB2 | CA2 | N2 | C2 | 125.1° | 120.0° |
| CB2 | CA2 | N2 | HA2 | 115.8° | 120.0° |
| CB2 | CA2 | C2 | HA2 | 114.0° | 120.0° |
| CB2 | CA2 | N2 | CD1 | 156.7° | 85.0° |
| CB2 | CA2 | C2 | N3 | 94.8° | 59.9° |
| CB2 | CA2 | C2 | O2 | 82.6° | 120.0° |
| CB2 | CA2 | N2 | HN2 | 23.3° | 95.0° |
| CA2 | CB2 | HB23 | HB22 | 117.8° | 120.0° |
| CA2 | CB2 | SG2 | HSG | 180.0° | 180.0° |
| N2 | CA2 | C2 | HA2 | 119.7° | 119.9° |
| CA2 | N2 | CD1 | HN2 | 180.0° | 180.0° |
| CA2 | N2 | CD1 | CG1 | 157.0° | 180.0° |
| CA2 | N2 | CD1 | OE1 | 26.5° | 0.0° |
| N2 | CA2 | C2 | N3 | 139.0° | 180.0° |
| N2 | CA2 | C2 | O2 | 43.7° | 0.0° |
| N2 | CA2 | CB2 | HB23 | 83.3° | 60.0° |
| N2 | CA2 | CB2 | HB22 | 35.2° | 180.0° |
| C2 | CA2 | N2 | CD1 | 78.3° | 155.0° |
| CA2 | C2 | N3 | O2 | 177.3° | 179.9° |
| CA2 | C2 | N3 | CA3 | 174.8° | 180.0° |
| C2 | CA2 | N2 | HN2 | 101.7° | 25.1° |
| C2 | CA2 | CB2 | HB23 | 46.6° | 60.0° |
| C2 | CA2 | CB2 | HB22 | 165.2° | 60.0° |
| CA2 | C2 | N3 | HN3 | 5.2° | 0.1° |
| N2 | CD1 | CG1 | OE1 | 176.5° | 179.9° |
| N2 | CD1 | CG1 | CB1 | 130.9° | 180.0° |
| N2 | CD1 | CG1 | HG13 | 10.7° | 59.9° |
| N2 | CD1 | CG1 | HG12 | 108.8° | 60.0° |
| CD1 | N2 | CA2 | HA2 | 40.9° | 35.0° |
| O11 | C1 | O12 | CA1 | 178.8° | 180.0° |
| O11 | C1 | CA1 | N1 | 128.3° | 20.0° |
| O11 | C1 | CA1 | CB1 | 2.3° | 100.0° |
| O11 | C1 | CA1 | HA1 | 116.3° | 140.0° |
| O11 | C1 | O12 | H1 | 0.0° | 0.0° |
| CD1 | CG1 | CB1 | HG13 | 120.2° | 120.0° |
| CD1 | CG1 | CB1 | HG12 | 120.2° | 119.9° |
| CD1 | CG1 | CB1 | CA1 | 160.2° | 180.0° |
| CD1 | CG1 | CB1 | HB13 | 39.1° | 60.0° |
| CD1 | CG1 | CB1 | HB12 | 78.6° | 60.1° |
| CD1 | CG1 | HG13 | HG12 | 119.3° | 120.0° |
| CG1 | CD1 | N2 | HN2 | 23.0° | 0.0° |
| CB1 | CG1 | CD1 | OE1 | 45.6° | 0.1° |
| CG1 | CB1 | CA1 | C1 | 76.3° | 175.0° |
| CG1 | CB1 | CA1 | N1 | 48.3° | 65.0° |
| CG1 | CB1 | CA1 | HB13 | 121.1° | 120.0° |
| CG1 | CB1 | CA1 | HB12 | 121.1° | 120.0° |
| CG1 | CB1 | CA1 | HA1 | 165.1° | 55.0° |
| CG1 | CB1 | HB13 | HB12 | 116.4° | 120.1° |
| CB1 | CG1 | HG13 | HG12 | 119.3° | 120.1° |
| O12 | C1 | CA1 | N1 | 52.8° | 160.0° |
| O12 | C1 | CA1 | CB1 | 178.8° | 80.0° |
| O12 | C1 | CA1 | HA1 | 62.6° | 40.0° |
| OE1 | CD1 | CG1 | HG13 | 165.8° | 120.0° |
| OE1 | CD1 | CG1 | HG12 | 74.7° | 120.0° |
| OE1 | CD1 | N2 | HN2 | 153.5° | 180.0° |
| C1 | CA1 | N1 | CB1 | 128.5° | 120.0° |
| C1 | CA1 | N1 | HA1 | 115.0° | 120.0° |
| C1 | CA1 | CB1 | HA1 | 118.6° | 120.0° |
| C1 | CA1 | N1 | HN13 | 180.0° | 179.9° |
| C1 | CA1 | N1 | HN11 | 60.0° | 60.0° |
| C1 | CA1 | N1 | HN12 | 60.0° | 60.0° |
| CA1 | C1 | O12 | H1 | 178.8° | 180.0° |
| C1 | CA1 | CB1 | HB13 | 162.6° | 65.0° |
| C1 | CA1 | CB1 | HB12 | 44.9° | 55.0° |
| N1 | CA1 | CB1 | HA1 | 116.8° | 120.0° |
| CA1 | N1 | HN13 | HN11 | 120.0° | 119.9° |
| CA1 | N1 | HN13 | HN12 | 120.0° | 120.0° |
| CA1 | N1 | HN11 | HN12 | 120.0° | 120.0° |
| N1 | CA1 | CB1 | HB13 | 72.9° | 55.0° |
| N1 | CA1 | CB1 | HB12 | 169.4° | 175.0° |
| C2 | N3 | CA3 | HN3 | 180.0° | 179.9° |
| C2 | N3 | CA3 | C3 | 90.9° | 180.0° |
| N3 | C2 | CA2 | HA2 | 19.3° | 60.1° |
| C2 | N3 | CA3 | HA31 | 148.5° | 60.0° |
| C2 | N3 | CA3 | HA32 | 29.6° | 60.0° |
| O2 | C2 | N3 | CA3 | 2.5° | 0.1° |
| O2 | C2 | CA2 | HA2 | 163.4° | 120.0° |
| O2 | C2 | N3 | HN3 | 177.5° | 179.9° |
| N3 | CA3 | C3 | HA31 | 120.5° | 120.0° |
| N3 | CA3 | C3 | HA32 | 120.5° | 120.0° |
| N3 | CA3 | C3 | O31 | 9.3° | 0.1° |
| N3 | CA3 | C3 | O32 | 170.0° | 180.0° |
| N3 | CA3 | HA31 | HA32 | 118.4° | 120.0° |
| CB1 | CA1 | N1 | HN13 | 51.5° | 60.0° |
| CB1 | CA1 | N1 | HN11 | 171.5° | 180.0° |
| CB1 | CA1 | N1 | HN12 | 68.5° | 60.0° |
| CA1 | CB1 | HB13 | HB12 | 116.5° | 120.0° |
| CA1 | CB1 | CG1 | HG13 | 79.5° | 60.0° |
| CA1 | CB1 | CG1 | HG12 | 40.0° | 60.0° |
| CA3 | C3 | O31 | O32 | 179.2° | 179.9° |
| C3 | CA3 | N3 | HN3 | 89.1° | 0.1° |
| C3 | CA3 | HA31 | HA32 | 118.3° | 120.0° |
| CA3 | C3 | O32 | H2 | 179.2° | 180.0° |
| O31 | C3 | CA3 | HA31 | 129.8° | 120.1° |
| O31 | C3 | CA3 | HA32 | 111.2° | 119.9° |
| O31 | C3 | O32 | H2 | 0.0° | 0.1° |
| O32 | C3 | CA3 | HA31 | 49.4° | 60.0° |
| O32 | C3 | CA3 | HA32 | 69.5° | 60.0° |
| HN13 | N1 | HN11 | HN12 | 120.0° | 120.0° |
| HN13 | N1 | CA1 | HA1 | 65.0° | 59.9° |
| HN11 | N1 | CA1 | HA1 | 55.0° | 60.0° |
| HN12 | N1 | CA1 | HA1 | 175.0° | 179.9° |
| HA1 | CA1 | CB1 | HB13 | 44.0° | 175.0° |
| HA1 | CA1 | CB1 | HB12 | 73.8° | 65.0° |
| HB13 | CB1 | CG1 | HG13 | 159.4° | 180.0° |
| HB13 | CB1 | CG1 | HG12 | 81.1° | 59.9° |
| HB12 | CB1 | CG1 | HG13 | 41.6° | 59.9° |
| HB12 | CB1 | CG1 | HG12 | 161.2° | 180.0° |
| HN2 | N2 | CA2 | HA2 | 139.1° | 145.0° |
| HA2 | CA2 | CB2 | HB23 | 160.5° | 180.0° |
| HA2 | CA2 | CB2 | HB22 | 81.0° | 60.0° |
| HB23 | CB2 | SG2 | HSG | 59.2° | 60.0° |
| HB22 | CB2 | SG2 | HSG | 59.3° | 60.0° |
| HN3 | N3 | CA3 | HA31 | 31.5° | 120.1° |
| HN3 | N3 | CA3 | HA32 | 150.4° | 119.9° |
