Q2K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SD | CE | sing | 1.81Å | 1.81Å | |
| SD | CG1 | sing | 1.81Å | 1.81Å | |
| CB1 | CG1 | sing | 1.53Å | 1.52Å | |
| CB1 | CA1 | sing | 1.51Å | 1.50Å | |
| OB2 | CA2 | doub | 1.21Å | 1.23Å | |
| N2 | CA2 | sing | 1.34Å | 1.36Å | |
| N2 | C1 | doub | 1.31Å | 1.34Å | |
| CA2 | C2 | sing | 1.50Å | 1.53Å | |
| CA1 | C1 | sing | 1.48Å | 1.48Å | |
| CA1 | N1 | doub | 1.29Å | 1.30Å | |
| C1 | N3 | sing | 1.37Å | 1.42Å | |
| C2 | N3 | sing | 1.35Å | 1.37Å | |
| C2 | O2 | doub | 1.21Å | 1.20Å | |
| N3 | CA3 | sing | 1.47Å | 1.47Å | |
| CA3 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | O3 | doub | 1.21Å | 1.26Å | |
| CB1 | H1 | sing | 1.09Å | 1.10Å | |
| CB1 | H11 | sing | 1.09Å | 1.10Å | |
| CG1 | H3 | sing | 1.09Å | 1.10Å | |
| CG1 | H4 | sing | 1.09Å | 1.10Å | |
| CE | H5 | sing | 1.09Å | 1.10Å | |
| CE | H6 | sing | 1.09Å | 1.10Å | |
| CE | H7 | sing | 1.09Å | 1.10Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| N1 | H | sing | 0.97Å | 1.00Å | |
| C3 | OXT | sing | 1.34Å | 1.32Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CE | SD | CG1 | 100.5° | 103.0° |
| SD | CE | H5 | 109.5° | 109.5° |
| SD | CE | H6 | 109.5° | 109.4° |
| SD | CE | H7 | 109.5° | 109.4° |
| SD | CG1 | CB1 | 114.2° | 109.5° |
| SD | CG1 | H3 | 108.2° | 109.5° |
| SD | CG1 | H4 | 108.2° | 109.4° |
| CG1 | CB1 | CA1 | 112.2° | 109.4° |
| CG1 | CB1 | H1 | 108.8° | 109.5° |
| CG1 | CB1 | H11 | 108.8° | 109.5° |
| CB1 | CG1 | H3 | 108.3° | 109.5° |
| CB1 | CG1 | H4 | 108.3° | 109.5° |
| CB1 | CA1 | C1 | 120.9° | 120.0° |
| CB1 | CA1 | N1 | 113.2° | 120.0° |
| CA1 | CB1 | H1 | 108.8° | 109.5° |
| CA1 | CB1 | H11 | 108.8° | 109.5° |
| OB2 | CA2 | N2 | 126.3° | 127.2° |
| OB2 | CA2 | C2 | 124.8° | 127.1° |
| CA2 | N2 | C1 | 106.5° | 109.7° |
| N2 | CA2 | C2 | 108.9° | 105.8° |
| N2 | C1 | CA1 | 123.3° | 124.3° |
| N2 | C1 | N3 | 113.9° | 111.4° |
| CA2 | C2 | N3 | 104.1° | 105.0° |
| CA2 | C2 | O2 | 129.0° | 127.4° |
| C1 | CA1 | N1 | 125.7° | 120.0° |
| CA1 | C1 | N3 | 122.8° | 124.3° |
| CA1 | N1 | H | 112.0° | 120.0° |
| C1 | N3 | C2 | 106.7° | 108.1° |
| C1 | N3 | CA3 | 130.9° | 125.9° |
| N3 | C2 | O2 | 126.9° | 127.5° |
| C2 | N3 | CA3 | 122.3° | 126.0° |
| N3 | CA3 | C3 | 116.0° | 109.5° |
| N3 | CA3 | HA31 | 107.8° | 109.5° |
| N3 | CA3 | HA32 | 107.8° | 109.4° |
| CA3 | C3 | O3 | 119.5° | 119.9° |
| C3 | CA3 | HA31 | 107.8° | 109.5° |
| C3 | CA3 | HA32 | 107.8° | 109.5° |
| CA3 | C3 | OXT | 116.4° | 120.0° |
| O3 | C3 | OXT | 124.0° | 120.1° |
| H1 | CB1 | H11 | 109.5° | 109.5° |
| H3 | CG1 | H4 | 109.5° | 109.5° |
| H5 | CE | H6 | 109.4° | 109.5° |
| H5 | CE | H7 | 109.4° | 109.5° |
| H6 | CE | H7 | 109.5° | 109.4° |
| HA31 | CA3 | HA32 | 109.5° | 109.4° |
| C3 | OXT | HXT | 109.5° | 116.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CE | SD | CG1 | CB1 | 134.1° | 180.0° |
| CE | SD | CG1 | H3 | 13.4° | 60.0° |
| CE | SD | CG1 | H4 | 105.2° | 60.0° |
| SD | CE | H5 | H6 | 120.0° | 120.0° |
| SD | CE | H5 | H7 | 120.0° | 120.0° |
| SD | CE | H6 | H7 | 120.0° | 119.9° |
| SD | CG1 | CB1 | H3 | 120.7° | 120.1° |
| SD | CG1 | CB1 | H4 | 120.7° | 120.0° |
| SD | CG1 | CB1 | CA1 | 177.9° | 180.0° |
| SD | CG1 | CB1 | H1 | 61.7° | 60.0° |
| SD | CG1 | CB1 | H11 | 57.5° | 60.0° |
| SD | CG1 | H3 | H4 | 117.8° | 120.0° |
| CG1 | SD | CE | H5 | 180.0° | 60.0° |
| CG1 | SD | CE | H6 | 60.0° | 60.1° |
| CG1 | SD | CE | H7 | 60.0° | 180.0° |
| CG1 | CB1 | CA1 | H1 | 120.4° | 120.0° |
| CG1 | CB1 | CA1 | H11 | 120.4° | 120.0° |
| CG1 | CB1 | CA1 | C1 | 109.3° | 177.3° |
| CG1 | CB1 | CA1 | N1 | 76.0° | 2.8° |
| CG1 | CB1 | H1 | H11 | 118.7° | 120.0° |
| CB1 | CG1 | H3 | H4 | 117.9° | 120.0° |
| CB1 | CA1 | C1 | N2 | 8.7° | 174.9° |
| CB1 | CA1 | C1 | N1 | 174.0° | 180.0° |
| CB1 | CA1 | C1 | N3 | 170.4° | 4.9° |
| CA1 | CB1 | H1 | H11 | 118.7° | 120.0° |
| CA1 | CB1 | CG1 | H3 | 57.2° | 60.0° |
| CA1 | CB1 | CG1 | H4 | 61.4° | 60.0° |
| CB1 | CA1 | N1 | H | 174.4° | 175.0° |
| OB2 | CA2 | N2 | C2 | 179.3° | 179.6° |
| OB2 | CA2 | N2 | C1 | 179.4° | 179.9° |
| OB2 | CA2 | C2 | N3 | 179.8° | 180.0° |
| OB2 | CA2 | C2 | O2 | 0.0° | 0.4° |
| CA2 | N2 | C1 | CA1 | 178.8° | 179.8° |
| CA2 | N2 | C1 | N3 | 0.4° | 0.0° |
| N2 | CA2 | C2 | N3 | 0.5° | 0.4° |
| N2 | CA2 | C2 | O2 | 179.4° | 180.0° |
| C1 | N2 | CA2 | C2 | 0.1° | 0.3° |
| N2 | C1 | CA1 | N3 | 179.2° | 179.8° |
| N2 | C1 | CA1 | N1 | 177.2° | 5.1° |
| N2 | C1 | N3 | C2 | 0.7° | 0.2° |
| N2 | C1 | N3 | CA3 | 177.3° | 179.7° |
| CA2 | C2 | N3 | C1 | 0.6° | 0.4° |
| CA2 | C2 | N3 | O2 | 179.8° | 179.6° |
| CA2 | C2 | N3 | CA3 | 177.6° | 179.5° |
| CA1 | C1 | N3 | C2 | 178.5° | 180.0° |
| CA1 | C1 | N3 | CA3 | 1.9° | 0.1° |
| C1 | CA1 | CB1 | H1 | 11.1° | 62.7° |
| C1 | CA1 | CB1 | H11 | 130.3° | 57.3° |
| C1 | CA1 | N1 | H | 0.0° | 5.1° |
| N1 | CA1 | C1 | N3 | 3.6° | 175.2° |
| N1 | CA1 | CB1 | H1 | 163.6° | 117.2° |
| N1 | CA1 | CB1 | H11 | 44.4° | 122.7° |
| C1 | N3 | C2 | CA3 | 176.9° | 179.9° |
| C1 | N3 | C2 | O2 | 179.2° | 180.0° |
| C1 | N3 | CA3 | C3 | 68.7° | 84.9° |
| C1 | N3 | CA3 | HA31 | 170.3° | 35.2° |
| C1 | N3 | CA3 | HA32 | 52.2° | 155.1° |
| C2 | N3 | CA3 | C3 | 115.2° | 95.2° |
| C2 | N3 | CA3 | HA31 | 5.8° | 144.7° |
| C2 | N3 | CA3 | HA32 | 123.9° | 24.8° |
| O2 | C2 | N3 | CA3 | 2.2° | 0.1° |
| N3 | CA3 | C3 | HA31 | 121.0° | 120.1° |
| N3 | CA3 | C3 | HA32 | 121.0° | 120.0° |
| N3 | CA3 | C3 | O3 | 162.0° | 0.1° |
| N3 | CA3 | HA31 | HA32 | 117.1° | 119.9° |
| N3 | CA3 | C3 | OXT | 19.3° | 179.9° |
| CA3 | C3 | O3 | OXT | 178.5° | 180.0° |
| C3 | CA3 | HA31 | HA32 | 117.0° | 120.0° |
| CA3 | C3 | OXT | HXT | 178.6° | 179.9° |
| O3 | C3 | CA3 | HA31 | 77.0° | 120.0° |
| O3 | C3 | CA3 | HA32 | 41.1° | 120.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.1° |
| H1 | CB1 | CG1 | H3 | 177.7° | 60.0° |
| H1 | CB1 | CG1 | H4 | 59.0° | 180.0° |
| H11 | CB1 | CG1 | H3 | 63.1° | 180.0° |
| H11 | CB1 | CG1 | H4 | 178.2° | 60.0° |
| H5 | CE | H6 | H7 | 120.0° | 120.1° |
| HA31 | CA3 | C3 | OXT | 101.6° | 60.0° |
| HA32 | CA3 | C3 | OXT | 140.3° | 60.0° |
