QSI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.33Å | |
| N | HN1 | sing | 1.01Å | 1.02Å | |
| N | HN2 | sing | 1.01Å | 1.02Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| CB | CG | sing | 1.53Å | 1.52Å | |
| CB | HB1 | sing | 1.09Å | 1.12Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CG | CD | sing | 1.51Å | 1.53Å | |
| CG | HG1 | sing | 1.09Å | 1.11Å | |
| CG | HG2 | sing | 1.09Å | 1.11Å | |
| CD | OE1 | doub | 1.21Å | 1.23Å | |
| CD | NE2 | sing | 1.35Å | 1.46Å | |
| NE2 | HN21 | sing | 0.97Å | 1.02Å | |
| NE2 | HN22 | sing | 0.97Å | 1.02Å | |
| C | O | doub | 1.21Å | 1.25Å | |
| C | N10 | sing | 1.35Å | 1.42Å | |
| N10 | S | sing | 1.66Å | 1.68Å | |
| N10 | HN0 | sing | 0.97Å | 1.02Å | |
| S | O1S | doub | 1.42Å | 1.50Å | |
| S | O2S | doub | 1.42Å | 1.42Å | |
| S | O5' | sing | 1.52Å | 1.51Å | |
| O5' | C5' | sing | 1.43Å | 1.43Å | |
| C5' | C4' | sing | 1.53Å | 1.51Å | |
| C5' | H5'1 | sing | 1.09Å | 1.11Å | |
| C5' | H5'2 | sing | 1.09Å | 1.12Å | |
| C4' | O4' | sing | 1.44Å | 1.45Å | |
| C4' | C3' | sing | 1.54Å | 1.52Å | |
| C4' | H4' | sing | 1.09Å | 1.12Å | |
| O4' | C1' | sing | 1.44Å | 1.42Å | |
| C1' | N9 | sing | 1.46Å | 1.47Å | |
| C1' | C2' | sing | 1.55Å | 1.53Å | |
| C1' | H1' | sing | 1.09Å | 1.12Å | |
| N9 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N1 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.35Å | |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| N6 | HN61 | sing | 0.97Å | 1.02Å | |
| N6 | HN62 | sing | 0.97Å | 1.02Å | |
| C5 | N7 | sing | 1.36Å | 1.39Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.32Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C2' | O2' | sing | 1.43Å | 1.42Å | |
| C2' | C3' | sing | 1.55Å | 1.52Å | |
| C2' | H2' | sing | 1.09Å | 1.12Å | |
| O2' | HO2 | sing | 0.97Å | 0.95Å | |
| C3' | O3' | sing | 1.43Å | 1.42Å | |
| C3' | H3' | sing | 1.09Å | 1.11Å | |
| O3' | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | HN1 | 110.0° | 106.7° |
| CA | N | HN2 | 112.0° | 106.6° |
| N | CA | CB | 110.0° | 109.5° |
| N | CA | C | 111.0° | 109.5° |
| N | CA | HA | 108.5° | 109.4° |
| HN1 | N | HN2 | 112.1° | 106.7° |
| CB | CA | C | 110.6° | 109.5° |
| CB | CA | HA | 108.9° | 109.5° |
| CA | CB | CG | 114.0° | 109.5° |
| CA | CB | HB1 | 110.6° | 109.5° |
| CA | CB | HB2 | 110.5° | 109.5° |
| C | CA | HA | 107.9° | 109.5° |
| CA | C | O | 119.4° | 120.0° |
| CA | C | N10 | 118.7° | 120.1° |
| CG | CB | HB1 | 110.6° | 109.5° |
| CG | CB | HB2 | 110.6° | 109.4° |
| CB | CG | CD | 112.5° | 109.5° |
| CB | CG | HG1 | 111.0° | 109.5° |
| CB | CG | HG2 | 111.1° | 109.5° |
| HB1 | CB | HB2 | 99.7° | 109.5° |
| CD | CG | HG1 | 111.1° | 109.5° |
| CD | CG | HG2 | 111.1° | 109.4° |
| CG | CD | OE1 | 121.2° | 120.0° |
| CG | CD | NE2 | 116.4° | 120.0° |
| HG1 | CG | HG2 | 99.3° | 109.5° |
| OE1 | CD | NE2 | 122.3° | 120.0° |
| CD | NE2 | HN21 | 122.3° | 120.0° |
| CD | NE2 | HN22 | 116.4° | 120.0° |
| HN21 | NE2 | HN22 | 121.3° | 120.0° |
| O | C | N10 | 119.8° | 119.9° |
| C | N10 | S | 120.9° | 120.1° |
| C | N10 | HN0 | 111.3° | 120.0° |
| S | N10 | HN0 | 127.8° | 119.9° |
| N10 | S | O1S | 107.9° | 105.8° |
| N10 | S | O2S | 106.2° | 105.7° |
| N10 | S | O5' | 110.1° | 107.4° |
| O1S | S | O2S | 119.4° | 125.3° |
| O1S | S | O5' | 105.9° | 105.8° |
| O2S | S | O5' | 107.2° | 105.7° |
| S | O5' | C5' | 121.7° | 106.8° |
| O5' | C5' | C4' | 109.7° | 109.5° |
| O5' | C5' | H5'1 | 112.2° | 109.5° |
| O5' | C5' | H5'2 | 112.2° | 109.5° |
| C4' | C5' | H5'1 | 112.2° | 109.4° |
| C4' | C5' | H5'2 | 112.1° | 109.5° |
| C5' | C4' | O4' | 109.1° | 109.9° |
| C5' | C4' | C3' | 115.5° | 109.9° |
| C5' | C4' | H4' | 103.6° | 109.9° |
| H5'1 | C5' | H5'2 | 98.3° | 109.4° |
| O4' | C4' | C3' | 102.3° | 107.4° |
| O4' | C4' | H4' | 116.6° | 109.9° |
| C4' | O4' | C1' | 109.6° | 107.0° |
| C3' | C4' | H4' | 110.2° | 109.8° |
| C4' | C3' | C2' | 101.8° | 104.1° |
| C4' | C3' | O3' | 111.7° | 110.8° |
| C4' | C3' | H3' | 113.2° | 110.4° |
| O4' | C1' | N9 | 109.5° | 110.7° |
| O4' | C1' | C2' | 107.0° | 103.5° |
| O4' | C1' | H1' | 113.0° | 110.6° |
| N9 | C1' | C2' | 114.4° | 110.8° |
| N9 | C1' | H1' | 105.3° | 110.5° |
| C1' | N9 | C4 | 125.5° | 126.3° |
| C1' | N9 | C8 | 128.8° | 126.2° |
| C2' | C1' | H1' | 107.9° | 110.6° |
| C1' | C2' | O2' | 109.6° | 110.9° |
| C1' | C2' | C3' | 101.2° | 102.1° |
| C1' | C2' | H2' | 115.4° | 110.9° |
| C4 | N9 | C8 | 105.7° | 107.4° |
| N9 | C4 | N3 | 127.3° | 134.9° |
| N9 | C4 | C5 | 105.9° | 106.0° |
| N9 | C8 | N7 | 113.8° | 110.0° |
| N9 | C8 | H8 | 124.9° | 125.1° |
| N3 | C4 | C5 | 126.8° | 119.0° |
| C4 | N3 | C2 | 110.9° | 120.7° |
| C4 | C5 | C6 | 116.8° | 118.2° |
| C4 | C5 | N7 | 110.6° | 107.1° |
| N3 | C2 | N1 | 129.2° | 122.4° |
| N3 | C2 | H2 | 115.2° | 118.8° |
| N1 | C2 | H2 | 115.6° | 118.8° |
| C2 | N1 | C6 | 118.7° | 121.2° |
| N1 | C6 | N6 | 118.3° | 120.8° |
| N1 | C6 | C5 | 117.6° | 118.4° |
| N6 | C6 | C5 | 124.1° | 120.8° |
| C6 | N6 | HN61 | 118.4° | 120.0° |
| C6 | N6 | HN62 | 109.0° | 120.0° |
| C6 | C5 | N7 | 132.5° | 134.7° |
| HN61 | N6 | HN62 | 109.0° | 120.0° |
| C5 | N7 | C8 | 104.0° | 109.4° |
| N7 | C8 | H8 | 121.3° | 125.0° |
| O2' | C2' | C3' | 111.7° | 110.9° |
| O2' | C2' | H2' | 105.6° | 110.8° |
| C2' | O2' | HO2 | 109.6° | 106.8° |
| C3' | C2' | H2' | 113.5° | 111.0° |
| C2' | C3' | O3' | 110.1° | 110.5° |
| C2' | C3' | H3' | 114.8° | 110.5° |
| O3' | C3' | H3' | 105.4° | 110.4° |
| C3' | O3' | HO3 | 111.7° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | HN1 | HN2 | 125.3° | 113.7° |
| N | CA | CB | C | 122.9° | 120.0° |
| N | CA | CB | HA | 118.7° | 119.9° |
| N | CA | C | HA | 118.7° | 119.9° |
| N | CA | CB | CG | 140.4° | 60.0° |
| N | CA | CB | HB1 | 15.1° | 60.0° |
| N | CA | CB | HB2 | 94.3° | 179.9° |
| N | CA | C | O | 163.3° | 30.1° |
| N | CA | C | N10 | 0.1° | 150.0° |
| HN1 | N | CA | CB | 180.0° | 53.8° |
| HN1 | N | CA | C | 57.3° | 173.8° |
| HN1 | N | CA | HA | 61.0° | 66.2° |
| HN2 | N | CA | CB | 54.7° | 60.0° |
| HN2 | N | CA | C | 177.3° | 60.1° |
| HN2 | N | CA | HA | 64.3° | 180.0° |
| CB | CA | C | HA | 119.0° | 120.1° |
| CA | CB | CG | HB1 | 125.3° | 120.0° |
| CA | CB | CG | HB2 | 125.3° | 119.9° |
| CA | CB | HB1 | HB2 | 116.4° | 120.0° |
| CA | CB | CG | CD | 178.5° | 180.0° |
| CA | CB | CG | HG1 | 53.3° | 59.9° |
| CA | CB | CG | HG2 | 56.2° | 60.1° |
| CB | CA | C | O | 74.4° | 90.0° |
| CB | CA | C | N10 | 122.2° | 90.0° |
| C | CA | CB | CG | 96.7° | 180.0° |
| C | CA | CB | HB1 | 138.0° | 60.0° |
| C | CA | CB | HB2 | 28.6° | 60.0° |
| CA | C | O | N10 | 163.2° | 180.0° |
| CA | C | N10 | S | 159.3° | 180.0° |
| CA | C | N10 | HN0 | 20.7° | 0.0° |
| HA | CA | CB | CG | 21.7° | 59.9° |
| HA | CA | CB | HB1 | 103.6° | 179.9° |
| HA | CA | CB | HB2 | 147.0° | 60.0° |
| HA | CA | C | O | 44.6° | 149.9° |
| HA | CA | C | N10 | 118.8° | 30.1° |
| CG | CB | HB1 | HB2 | 116.4° | 120.0° |
| CB | CG | CD | HG1 | 125.2° | 120.0° |
| CB | CG | CD | HG2 | 125.3° | 120.0° |
| CB | CG | HG1 | HG2 | 117.0° | 120.0° |
| CB | CG | CD | OE1 | 51.5° | 0.1° |
| CB | CG | CD | NE2 | 130.3° | 180.0° |
| HB1 | CB | CG | CD | 56.2° | 60.0° |
| HB1 | CB | CG | HG1 | 178.6° | 180.0° |
| HB1 | CB | CG | HG2 | 69.0° | 60.0° |
| HB2 | CB | CG | CD | 53.3° | 60.1° |
| HB2 | CB | CG | HG1 | 72.0° | 60.0° |
| HB2 | CB | CG | HG2 | 178.5° | 180.0° |
| CD | CG | HG1 | HG2 | 117.0° | 120.0° |
| CG | CD | OE1 | NE2 | 178.1° | 179.9° |
| CG | CD | NE2 | HN21 | 1.8° | 180.0° |
| CG | CD | NE2 | HN22 | 180.0° | 0.0° |
| HG1 | CG | CD | OE1 | 73.7° | 119.9° |
| HG1 | CG | CD | NE2 | 104.5° | 60.0° |
| HG2 | CG | CD | OE1 | 176.8° | 120.0° |
| HG2 | CG | CD | NE2 | 5.1° | 60.0° |
| OE1 | CD | NE2 | HN21 | 180.0° | 0.0° |
| OE1 | CD | NE2 | HN22 | 1.9° | 179.9° |
| CD | NE2 | HN21 | HN22 | 178.1° | 180.0° |
| O | C | N10 | S | 37.4° | 0.0° |
| O | C | N10 | HN0 | 142.6° | 180.0° |
| C | N10 | S | HN0 | 180.0° | 180.0° |
| C | N10 | S | O1S | 75.7° | 172.6° |
| C | N10 | S | O2S | 155.2° | 52.6° |
| C | N10 | S | O5' | 39.5° | 59.9° |
| N10 | S | O1S | O2S | 121.2° | 123.1° |
| N10 | S | O1S | O5' | 117.9° | 113.8° |
| N10 | S | O2S | O5' | 117.7° | 113.7° |
| N10 | S | O5' | C5' | 54.8° | 90.0° |
| HN0 | N10 | S | O1S | 104.3° | 7.4° |
| HN0 | N10 | S | O2S | 24.8° | 127.4° |
| HN0 | N10 | S | O5' | 140.5° | 120.0° |
| O1S | S | O2S | O5' | 120.2° | 123.1° |
| O1S | S | O5' | C5' | 171.2° | 22.7° |
| O2S | S | O5' | C5' | 60.3° | 157.4° |
| S | O5' | C5' | C4' | 160.5° | 180.0° |
| S | O5' | C5' | H5'1 | 35.2° | 59.9° |
| S | O5' | C5' | H5'2 | 74.3° | 60.0° |
| O5' | C5' | C4' | H5'1 | 125.3° | 120.1° |
| O5' | C5' | C4' | H5'2 | 125.3° | 120.0° |
| O5' | C5' | H5'1 | H5'2 | 118.1° | 120.0° |
| O5' | C5' | C4' | O4' | 62.8° | 61.7° |
| O5' | C5' | C4' | C3' | 51.7° | 179.7° |
| O5' | C5' | C4' | H4' | 172.4° | 59.3° |
| C4' | C5' | H5'1 | H5'2 | 118.0° | 119.9° |
| C5' | C4' | O4' | C3' | 122.9° | 119.6° |
| C5' | C4' | O4' | H4' | 116.8° | 121.0° |
| C5' | C4' | C3' | H4' | 117.0° | 121.0° |
| C5' | C4' | O4' | C1' | 150.8° | 146.0° |
| C5' | C4' | C3' | C2' | 159.7° | 121.4° |
| C5' | C4' | C3' | O3' | 82.9° | 119.8° |
| C5' | C4' | C3' | H3' | 36.0° | 2.8° |
| H5'1 | C5' | C4' | O4' | 171.9° | 58.4° |
| H5'1 | C5' | C4' | C3' | 73.6° | 59.6° |
| H5'1 | C5' | C4' | H4' | 47.1° | 179.4° |
| H5'2 | C5' | C4' | O4' | 62.5° | 178.2° |
| H5'2 | C5' | C4' | C3' | 177.0° | 60.2° |
| H5'2 | C5' | C4' | H4' | 62.3° | 60.7° |
| O4' | C4' | C3' | H4' | 124.6° | 119.5° |
| C4' | O4' | C1' | N9 | 127.6° | 158.7° |
| C4' | O4' | C1' | C2' | 3.1° | 40.0° |
| C4' | O4' | C1' | H1' | 115.4° | 78.4° |
| O4' | C4' | C3' | C2' | 41.3° | 1.9° |
| O4' | C4' | C3' | O3' | 158.8° | 120.7° |
| O4' | C4' | C3' | H3' | 82.4° | 116.7° |
| C3' | C4' | O4' | C1' | 27.9° | 26.4° |
| C4' | C3' | C2' | C1' | 38.8° | 21.0° |
| C4' | C3' | C2' | O2' | 77.7° | 139.2° |
| C4' | C3' | C2' | O3' | 118.6° | 119.0° |
| C4' | C3' | C2' | H3' | 122.7° | 118.5° |
| C4' | C3' | C2' | H2' | 163.1° | 97.2° |
| C4' | C3' | O3' | H3' | 123.4° | 122.7° |
| C4' | C3' | O3' | HO3 | 179.9° | 176.2° |
| H4' | C4' | O4' | C1' | 92.4° | 93.1° |
| H4' | C4' | C3' | C2' | 83.3° | 117.6° |
| H4' | C4' | C3' | O3' | 34.2° | 1.2° |
| H4' | C4' | C3' | H3' | 153.0° | 123.8° |
| O4' | C1' | N9 | C2' | 120.0° | 114.2° |
| O4' | C1' | N9 | H1' | 121.7° | 122.9° |
| O4' | C1' | C2' | H1' | 121.8° | 118.5° |
| O4' | C1' | N9 | C4 | 150.0° | 151.7° |
| O4' | C1' | N9 | C8 | 28.9° | 28.5° |
| O4' | C1' | C2' | O2' | 95.2° | 155.2° |
| O4' | C1' | C2' | C3' | 22.8° | 37.1° |
| O4' | C1' | C2' | H2' | 145.8° | 81.2° |
| N9 | C1' | C2' | H1' | 116.8° | 122.9° |
| C1' | N9 | C4 | C8 | 179.1° | 179.8° |
| C1' | N9 | C4 | N3 | 1.8° | 0.7° |
| C1' | N9 | C4 | C5 | 177.9° | 179.8° |
| C1' | N9 | C8 | N7 | 177.6° | 180.0° |
| C1' | N9 | C8 | H8 | 2.4° | 0.1° |
| N9 | C1' | C2' | O2' | 143.4° | 86.1° |
| N9 | C1' | C2' | C3' | 98.6° | 155.7° |
| N9 | C1' | C2' | H2' | 24.4° | 37.4° |
| C2' | C1' | N9 | C4 | 90.0° | 94.1° |
| C2' | C1' | N9 | C8 | 91.2° | 85.7° |
| C1' | C2' | O2' | C3' | 111.3° | 112.7° |
| C1' | C2' | O2' | H2' | 124.9° | 123.6° |
| C1' | C2' | C3' | H2' | 124.3° | 118.2° |
| C1' | C2' | O2' | HO2 | 180.0° | 179.9° |
| C1' | C2' | C3' | O3' | 157.4° | 98.0° |
| C1' | C2' | C3' | H3' | 83.9° | 139.5° |
| H1' | C1' | N9 | C4 | 28.3° | 28.8° |
| H1' | C1' | N9 | C8 | 150.6° | 151.4° |
| H1' | C1' | C2' | O2' | 26.6° | 36.8° |
| H1' | C1' | C2' | C3' | 144.6° | 81.4° |
| H1' | C1' | C2' | H2' | 92.4° | 160.3° |
| N9 | C4 | N3 | C5 | 179.6° | 179.0° |
| N9 | C4 | N3 | C2 | 178.9° | 179.6° |
| N9 | C4 | C5 | C6 | 179.4° | 179.9° |
| N9 | C4 | C5 | N7 | 0.7° | 0.4° |
| C4 | N9 | C8 | N7 | 1.4° | 0.2° |
| C4 | N9 | C8 | H8 | 178.6° | 179.7° |
| C8 | N9 | C4 | N3 | 179.1° | 179.5° |
| C8 | N9 | C4 | C5 | 1.2° | 0.4° |
| N9 | C8 | N7 | C5 | 1.0° | 0.1° |
| N9 | C8 | N7 | H8 | 180.0° | 179.9° |
| C4 | N3 | C2 | N1 | 0.4° | 0.2° |
| C4 | N3 | C2 | H2 | 179.6° | 179.8° |
| N3 | C4 | C5 | C6 | 0.3° | 0.6° |
| N3 | C4 | C5 | N7 | 179.7° | 179.7° |
| C5 | C4 | N3 | C2 | 0.6° | 0.5° |
| C4 | C5 | C6 | N1 | 0.4° | 0.3° |
| C4 | C5 | C6 | N6 | 179.2° | 179.7° |
| C4 | C5 | C6 | N7 | 179.9° | 179.6° |
| C4 | C5 | N7 | C8 | 0.2° | 0.3° |
| N3 | C2 | N1 | H2 | 180.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.2° | 0.1° |
| C2 | N1 | C6 | N6 | 179.0° | 180.0° |
| C2 | N1 | C6 | C5 | 0.6° | 0.0° |
| H2 | C2 | N1 | C6 | 179.8° | 179.9° |
| N1 | C6 | N6 | C5 | 179.6° | 180.0° |
| N1 | C6 | N6 | HN61 | 180.0° | 0.1° |
| N1 | C6 | N6 | HN62 | 54.7° | 180.0° |
| N1 | C6 | C5 | N7 | 179.7° | 179.9° |
| C6 | N6 | HN61 | HN62 | 125.2° | 180.0° |
| N6 | C6 | C5 | N7 | 0.7° | 0.1° |
| C5 | C6 | N6 | HN61 | 0.4° | 179.9° |
| C5 | C6 | N6 | HN62 | 125.7° | 0.0° |
| C6 | C5 | N7 | C8 | 179.8° | 180.0° |
| C5 | N7 | C8 | H8 | 179.0° | 180.0° |
| O2' | C2' | C3' | H2' | 119.2° | 123.6° |
| O2' | C2' | C3' | O3' | 40.9° | 20.2° |
| O2' | C2' | C3' | H3' | 159.6° | 102.3° |
| C3' | C2' | O2' | HO2 | 68.7° | 67.4° |
| C2' | C3' | O3' | H3' | 124.3° | 122.5° |
| C2' | C3' | O3' | HO3 | 67.6° | 61.4° |
| H2' | C2' | O2' | HO2 | 55.1° | 56.3° |
| H2' | C2' | C3' | O3' | 78.3° | 143.8° |
| H2' | C2' | C3' | H3' | 40.4° | 21.3° |
| H3' | C3' | O3' | HO3 | 56.7° | 61.1° |
