QIP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SD | CE | sing | 1.81Å | 1.83Å | |
| SD | CG1 | sing | 1.81Å | 1.88Å | |
| CG1 | CB1 | sing | 1.53Å | 1.58Å | |
| CB1 | CA1 | sing | 1.51Å | 1.61Å | |
| O2 | C2 | doub | 1.21Å | 1.24Å | |
| CA1 | N1 | doub | 1.28Å | 1.33Å | |
| CA1 | C1 | sing | 1.51Å | 1.43Å | |
| C2 | N3 | sing | 1.35Å | 1.29Å | |
| C2 | CA2 | sing | 1.49Å | 1.46Å | |
| N3 | C1 | sing | 1.47Å | 1.53Å | |
| N3 | CA3 | sing | 1.47Å | 1.45Å | |
| N2 | CA2 | sing | 1.35Å | 1.27Å | |
| O1 | C1 | sing | 1.43Å | 1.38Å | |
| CA2 | OB2 | doub | 1.21Å | 1.18Å | |
| C1 | N | sing | 1.46Å | 1.46Å | |
| CA3 | C3 | sing | 1.51Å | 1.56Å | |
| N | C3 | sing | 1.34Å | 1.36Å | |
| C3 | O3 | doub | 1.21Å | 1.28Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| CE | H8 | sing | 1.09Å | 1.10Å | |
| CE | H9 | sing | 1.09Å | 1.10Å | |
| CE | H10 | sing | 1.09Å | 1.10Å | |
| CA3 | H14 | sing | 1.09Å | 1.10Å | |
| CA3 | H15 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| CB1 | H5 | sing | 1.09Å | 1.10Å | |
| CB1 | H7 | sing | 1.09Å | 1.10Å | |
| CG1 | H12 | sing | 1.09Å | 1.10Å | |
| CG1 | H13 | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CE | SD | CG1 | 90.9° | 103.0° |
| SD | CE | H8 | 109.5° | 109.5° |
| SD | CE | H9 | 109.5° | 109.5° |
| SD | CE | H10 | 109.4° | 109.5° |
| SD | CG1 | CB1 | 121.8° | 109.5° |
| SD | CG1 | H12 | 106.3° | 109.5° |
| SD | CG1 | H13 | 106.3° | 109.5° |
| CG1 | CB1 | CA1 | 125.2° | 109.5° |
| CG1 | CB1 | H5 | 105.4° | 109.5° |
| CG1 | CB1 | H7 | 105.4° | 109.5° |
| CB1 | CG1 | H12 | 106.3° | 109.5° |
| CB1 | CG1 | H13 | 106.3° | 109.4° |
| CB1 | CA1 | N1 | 109.0° | 120.0° |
| CB1 | CA1 | C1 | 123.7° | 120.0° |
| CA1 | CB1 | H5 | 105.4° | 109.5° |
| CA1 | CB1 | H7 | 105.4° | 109.5° |
| O2 | C2 | N3 | 126.6° | 120.0° |
| O2 | C2 | CA2 | 113.8° | 120.0° |
| N1 | CA1 | C1 | 126.7° | 120.0° |
| CA1 | N1 | H11 | 112.0° | 120.1° |
| CA1 | C1 | N3 | 108.6° | 109.7° |
| CA1 | C1 | O1 | 102.6° | 109.8° |
| CA1 | C1 | N | 116.2° | 109.8° |
| N3 | C2 | CA2 | 119.7° | 120.0° |
| C2 | N3 | C1 | 124.0° | 127.1° |
| C2 | N3 | CA3 | 119.6° | 127.0° |
| C2 | CA2 | N2 | 113.2° | 120.0° |
| C2 | CA2 | OB2 | 120.9° | 120.0° |
| C1 | N3 | CA3 | 109.0° | 105.9° |
| N3 | C1 | O1 | 121.5° | 109.7° |
| N3 | C1 | N | 94.6° | 108.0° |
| N3 | CA3 | C3 | 95.1° | 106.6° |
| N3 | CA3 | H14 | 113.0° | 110.1° |
| N3 | CA3 | H15 | 112.9° | 110.1° |
| N2 | CA2 | OB2 | 125.8° | 120.0° |
| CA2 | N2 | H | 120.0° | 120.0° |
| CA2 | N2 | H2 | 120.0° | 120.0° |
| O1 | C1 | N | 114.1° | 109.8° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C1 | N | C3 | 106.3° | 110.3° |
| C1 | N | H3 | 126.8° | 124.8° |
| CA3 | C3 | N | 111.3° | 109.1° |
| CA3 | C3 | O3 | 124.1° | 125.4° |
| C3 | CA3 | H14 | 113.0° | 110.0° |
| C3 | CA3 | H15 | 112.9° | 110.1° |
| N | C3 | O3 | 123.8° | 125.4° |
| C3 | N | H3 | 126.9° | 124.9° |
| H8 | CE | H9 | 109.5° | 109.5° |
| H8 | CE | H10 | 109.5° | 109.4° |
| H9 | CE | H10 | 109.5° | 109.4° |
| H14 | CA3 | H15 | 109.4° | 110.1° |
| H | N2 | H2 | 120.0° | 120.0° |
| H5 | CB1 | H7 | 109.5° | 109.5° |
| H12 | CG1 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CE | SD | CG1 | CB1 | 148.9° | 180.0° |
| SD | CE | H8 | H9 | 120.0° | 120.0° |
| SD | CE | H8 | H10 | 120.0° | 120.0° |
| SD | CE | H9 | H10 | 120.0° | 120.0° |
| CE | SD | CG1 | H12 | 27.2° | 60.0° |
| CE | SD | CG1 | H13 | 89.4° | 60.0° |
| SD | CG1 | CB1 | H12 | 121.7° | 120.0° |
| SD | CG1 | CB1 | H13 | 121.7° | 120.0° |
| SD | CG1 | CB1 | CA1 | 179.7° | 180.0° |
| CG1 | SD | CE | H8 | 180.0° | 179.9° |
| CG1 | SD | CE | H9 | 60.0° | 60.0° |
| CG1 | SD | CE | H10 | 60.0° | 60.0° |
| SD | CG1 | CB1 | H5 | 58.1° | 60.0° |
| SD | CG1 | CB1 | H7 | 57.6° | 60.0° |
| SD | CG1 | H12 | H13 | 114.4° | 120.0° |
| CG1 | CB1 | CA1 | H5 | 122.1° | 120.0° |
| CG1 | CB1 | CA1 | H7 | 122.1° | 120.0° |
| CG1 | CB1 | CA1 | N1 | 94.6° | 0.0° |
| CG1 | CB1 | CA1 | C1 | 94.2° | 180.0° |
| CG1 | CB1 | H5 | H7 | 112.9° | 120.0° |
| CB1 | CG1 | H12 | H13 | 114.4° | 120.0° |
| CB1 | CA1 | N1 | C1 | 170.9° | 179.9° |
| CB1 | CA1 | C1 | N3 | 99.8° | 180.0° |
| CB1 | CA1 | C1 | O1 | 30.0° | 59.3° |
| CB1 | CA1 | C1 | N | 155.2° | 61.4° |
| CB1 | CA1 | N1 | H11 | 170.9° | 180.0° |
| CA1 | CB1 | H5 | H7 | 112.9° | 120.0° |
| CA1 | CB1 | CG1 | H12 | 58.0° | 60.0° |
| CA1 | CB1 | CG1 | H13 | 58.5° | 60.0° |
| O2 | C2 | N3 | CA2 | 178.0° | 179.9° |
| O2 | C2 | N3 | C1 | 158.1° | 0.1° |
| O2 | C2 | N3 | CA3 | 55.4° | 180.0° |
| O2 | C2 | CA2 | N2 | 3.5° | 0.1° |
| O2 | C2 | CA2 | OB2 | 179.5° | 180.0° |
| N1 | CA1 | C1 | N3 | 69.8° | 0.1° |
| N1 | CA1 | C1 | O1 | 160.3° | 120.7° |
| N1 | CA1 | C1 | N | 35.2° | 118.5° |
| N1 | CA1 | CB1 | H5 | 143.3° | 120.0° |
| N1 | CA1 | CB1 | H7 | 27.5° | 120.0° |
| CA1 | C1 | N3 | C2 | 139.4° | 60.3° |
| CA1 | C1 | N3 | O1 | 118.4° | 120.7° |
| CA1 | C1 | N3 | N | 119.6° | 119.7° |
| CA1 | C1 | N3 | CA3 | 71.1° | 119.7° |
| CA1 | C1 | O1 | N | 126.5° | 120.8° |
| CA1 | C1 | N | C3 | 70.6° | 119.6° |
| CA1 | C1 | O1 | H1 | 169.0° | 59.2° |
| C1 | CA1 | N1 | H11 | 0.0° | 0.1° |
| C1 | CA1 | CB1 | H5 | 27.9° | 60.0° |
| C1 | CA1 | CB1 | H7 | 143.7° | 60.0° |
| CA1 | C1 | N | H3 | 109.4° | 60.4° |
| C2 | N3 | C1 | CA3 | 149.5° | 179.9° |
| N3 | C2 | CA2 | N2 | 178.2° | NaN° |
| C2 | N3 | C1 | O1 | 20.9° | 60.4° |
| N3 | C2 | CA2 | OB2 | 2.2° | 0.1° |
| C2 | N3 | C1 | N | 101.0° | 179.9° |
| C2 | N3 | CA3 | C3 | 118.3° | 179.9° |
| C2 | N3 | CA3 | H14 | 0.7° | 60.7° |
| C2 | N3 | CA3 | H15 | 124.2° | 60.7° |
| CA2 | C2 | N3 | C1 | 20.0° | 180.0° |
| CA2 | C2 | N3 | CA3 | 126.5° | 0.1° |
| C2 | CA2 | N2 | OB2 | 175.7° | 179.9° |
| C2 | CA2 | N2 | H | 175.7° | 0.1° |
| C2 | CA2 | N2 | H2 | 4.2° | 180.0° |
| N3 | C1 | O1 | N | 112.1° | 118.6° |
| C1 | N3 | CA3 | C3 | 32.8° | 0.0° |
| N3 | C1 | N | C3 | 42.8° | 0.0° |
| N3 | C1 | O1 | H1 | 47.6° | 179.9° |
| C1 | N3 | CA3 | H14 | 150.4° | 119.2° |
| C1 | N3 | CA3 | H15 | 84.8° | 119.3° |
| N3 | C1 | N | H3 | 137.2° | 180.0° |
| CA3 | N3 | C1 | O1 | 170.5° | 119.6° |
| CA3 | N3 | C1 | N | 48.5° | 0.0° |
| N3 | CA3 | C3 | H14 | 117.6° | 119.2° |
| N3 | CA3 | C3 | H15 | 117.5° | 119.4° |
| N3 | CA3 | C3 | N | 4.4° | 0.1° |
| N3 | CA3 | C3 | O3 | 174.8° | 179.9° |
| N3 | CA3 | H14 | H15 | 126.8° | 121.5° |
| CA2 | N2 | H | H2 | 180.0° | 179.9° |
| O1 | C1 | N | C3 | 170.4° | 119.6° |
| O1 | C1 | N | H3 | 9.6° | 60.4° |
| OB2 | CA2 | N2 | H | 0.0° | 180.0° |
| OB2 | CA2 | N2 | H2 | 180.0° | 0.1° |
| C1 | N | C3 | CA3 | 26.5° | 0.1° |
| C1 | N | C3 | H3 | 180.0° | 180.0° |
| C1 | N | C3 | O3 | 143.9° | 179.9° |
| N | C1 | O1 | H1 | 64.5° | 61.5° |
| CA3 | C3 | N | O3 | 170.4° | 179.9° |
| C3 | CA3 | H14 | H15 | 126.8° | 121.4° |
| CA3 | C3 | N | H3 | 153.5° | 180.0° |
| N | C3 | CA3 | H14 | 121.9° | 119.3° |
| N | C3 | CA3 | H15 | 113.2° | 119.3° |
| O3 | C3 | CA3 | H14 | 67.7° | 60.8° |
| O3 | C3 | CA3 | H15 | 57.2° | 60.6° |
| O3 | C3 | N | H3 | 36.1° | 0.1° |
| H8 | CE | H9 | H10 | 120.0° | 119.9° |
| H5 | CB1 | CG1 | H12 | 179.8° | 60.0° |
| H5 | CB1 | CG1 | H13 | 63.6° | 180.0° |
| H7 | CB1 | CG1 | H12 | 64.1° | 180.0° |
| H7 | CB1 | CG1 | H13 | 179.4° | 60.0° |
