PIN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | S1 | sing | 1.81Å | 1.69Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| N1 | C3 | sing | 1.47Å | 1.45Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| C3 | C4' | sing | 1.53Å | 2.87Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C3' | sing | 1.53Å | 2.86Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C1' | C2' | sing | 1.53Å | 1.51Å | |
| C1' | S1' | sing | 1.81Å | 1.70Å | |
| C1' | H1'1 | sing | 1.09Å | 1.12Å | |
| C1' | H1'2 | sing | 1.09Å | 1.12Å | |
| C2' | N1' | sing | 1.47Å | 1.45Å | |
| C2' | H2'1 | sing | 1.09Å | 1.11Å | |
| C2' | H2'2 | sing | 1.09Å | 1.11Å | |
| N1' | C3' | sing | 1.47Å | 1.46Å | |
| N1' | C4' | sing | 1.47Å | 1.46Å | |
| C3' | H3'1 | sing | 1.09Å | 1.12Å | |
| C3' | H3'2 | sing | 1.09Å | 1.12Å | |
| C4' | H4'1 | sing | 1.09Å | 1.11Å | |
| C4' | H4'2 | sing | 1.09Å | 1.11Å | |
| S1 | O1 | doub | 1.42Å | 1.38Å | |
| S1 | O2 | doub | 1.42Å | 1.39Å | |
| S1 | O3 | sing | 1.52Å | 1.65Å | |
| S1' | O1' | doub | 1.42Å | 1.38Å | |
| S1' | O2' | doub | 1.42Å | 1.40Å | |
| S1' | O3' | sing | 1.52Å | 1.60Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | S1 | 113.8° | 109.5° |
| C2 | C1 | H11 | 110.6° | 109.5° |
| C2 | C1 | H12 | 110.6° | 109.4° |
| C1 | C2 | N1 | 114.4° | 109.5° |
| C1 | C2 | H21 | 110.4° | 109.5° |
| C1 | C2 | H22 | 110.4° | 109.5° |
| S1 | C1 | H11 | 110.6° | 109.5° |
| S1 | C1 | H12 | 110.6° | 109.5° |
| C1 | S1 | O1 | 110.4° | 111.6° |
| C1 | S1 | O2 | 114.6° | 111.6° |
| C1 | S1 | O3 | 100.1° | 103.2° |
| H11 | C1 | H12 | 99.7° | 109.4° |
| N1 | C2 | H21 | 110.4° | 109.4° |
| N1 | C2 | H22 | 110.5° | 109.5° |
| C2 | N1 | C3 | 110.6° | 106.7° |
| C2 | N1 | C4 | 112.8° | 106.7° |
| H21 | C2 | H22 | 99.8° | 109.5° |
| C3 | N1 | C4 | 112.6° | 106.9° |
| N1 | C3 | C4' | 61.2° | 109.7° |
| N1 | C3 | H31 | 134.3° | 109.5° |
| N1 | C3 | H32 | 134.3° | 109.5° |
| N1 | C4 | C3' | 60.7° | 109.7° |
| N1 | C4 | H41 | 134.6° | 109.5° |
| N1 | C4 | H42 | 134.6° | 109.4° |
| C4' | C3 | H31 | 134.3° | 109.4° |
| C4' | C3 | H32 | 134.4° | 109.5° |
| C3 | C4' | N1' | 59.9° | 109.6° |
| C3 | C4' | H4'1 | 135.0° | 109.5° |
| C3 | C4' | H4'2 | 135.0° | 109.4° |
| H31 | C3 | H32 | 71.5° | 109.3° |
| C3' | C4 | H41 | 134.6° | 109.5° |
| C3' | C4 | H42 | 134.6° | 109.4° |
| C4 | C3' | N1' | 60.2° | 109.7° |
| C4 | C3' | H3'1 | 134.8° | 109.5° |
| C4 | C3' | H3'2 | 134.9° | 109.4° |
| H41 | C4 | H42 | 71.1° | 109.4° |
| C2' | C1' | S1' | 114.3° | 109.6° |
| C2' | C1' | H1'1 | 110.5° | 109.4° |
| C2' | C1' | H1'2 | 110.5° | 109.4° |
| C1' | C2' | N1' | 115.2° | 109.5° |
| C1' | C2' | H2'1 | 110.1° | 109.4° |
| C1' | C2' | H2'2 | 110.1° | 109.4° |
| S1' | C1' | H1'1 | 110.5° | 109.5° |
| S1' | C1' | H1'2 | 110.5° | 109.5° |
| C1' | S1' | O1' | 114.9° | 111.7° |
| C1' | S1' | O2' | 106.9° | 111.6° |
| C1' | S1' | O3' | 99.8° | 103.2° |
| H1'1 | C1' | H1'2 | 99.8° | 109.4° |
| N1' | C2' | H2'1 | 110.1° | 109.6° |
| N1' | C2' | H2'2 | 110.1° | 109.5° |
| C2' | N1' | C3' | 116.3° | 106.7° |
| C2' | N1' | C4' | 111.3° | 106.7° |
| H2'1 | C2' | H2'2 | 100.2° | 109.4° |
| C3' | N1' | C4' | 111.0° | 106.9° |
| N1' | C3' | H3'1 | 134.9° | 109.5° |
| N1' | C3' | H3'2 | 134.9° | 109.4° |
| N1' | C4' | H4'1 | 135.1° | 109.5° |
| N1' | C4' | H4'2 | 135.0° | 109.4° |
| H3'1 | C3' | H3'2 | 70.7° | 109.4° |
| H4'1 | C4' | H4'2 | 70.5° | 109.4° |
| O1 | S1 | O2 | 120.3° | 122.1° |
| O1 | S1 | O3 | 105.7° | 102.8° |
| O2 | S1 | O3 | 102.8° | 102.8° |
| S1 | O3 | HO3 | 100.1° | 106.8° |
| O1' | S1' | O2' | 118.7° | 122.1° |
| O1' | S1' | O3' | 108.2° | 102.8° |
| O2' | S1' | O3' | 106.5° | 102.8° |
| S1' | O3' | HO3' | 99.8° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | S1 | H11 | 125.2° | 120.1° |
| C2 | C1 | S1 | H12 | 125.2° | 120.0° |
| C2 | C1 | H11 | H12 | 116.5° | 119.9° |
| C1 | C2 | N1 | H21 | 125.3° | 120.0° |
| C1 | C2 | N1 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 116.2° | 120.0° |
| C1 | C2 | N1 | C3 | 151.8° | 179.9° |
| C1 | C2 | N1 | C4 | 24.7° | 66.0° |
| C2 | C1 | S1 | O1 | 149.8° | 70.2° |
| C2 | C1 | S1 | O2 | 10.1° | 70.3° |
| C2 | C1 | S1 | O3 | 99.1° | 179.9° |
| S1 | C1 | H11 | H12 | 116.5° | 120.0° |
| S1 | C1 | C2 | N1 | 133.5° | 180.0° |
| S1 | C1 | C2 | H21 | 101.2° | 60.0° |
| S1 | C1 | C2 | H22 | 8.2° | 60.0° |
| C1 | S1 | O1 | O2 | 137.1° | 135.7° |
| C1 | S1 | O1 | O3 | 107.4° | 110.0° |
| C1 | S1 | O2 | O3 | 107.6° | 110.0° |
| C1 | S1 | O3 | HO3 | 180.0° | 180.0° |
| H11 | C1 | C2 | N1 | 101.3° | 60.0° |
| H11 | C1 | C2 | H21 | 24.0° | 180.0° |
| H11 | C1 | C2 | H22 | 133.4° | 60.1° |
| H11 | C1 | S1 | O1 | 24.6° | 169.7° |
| H11 | C1 | S1 | O2 | 115.1° | 49.8° |
| H11 | C1 | S1 | O3 | 135.7° | 60.0° |
| H12 | C1 | C2 | N1 | 8.3° | 60.0° |
| H12 | C1 | C2 | H21 | 133.5° | 60.0° |
| H12 | C1 | C2 | H22 | 117.0° | 180.0° |
| H12 | C1 | S1 | O1 | 85.0° | 49.7° |
| H12 | C1 | S1 | O2 | 135.3° | 169.8° |
| H12 | C1 | S1 | O3 | 26.1° | 60.0° |
| N1 | C2 | H21 | H22 | 116.3° | 120.0° |
| C2 | N1 | C3 | C4 | 127.2° | 113.9° |
| C2 | N1 | C3 | C4' | 152.0° | 175.1° |
| C2 | N1 | C3 | H31 | 26.7° | 55.0° |
| C2 | N1 | C3 | H32 | 82.7° | 64.8° |
| C2 | N1 | C4 | C3' | 151.7° | 175.1° |
| C2 | N1 | C4 | H41 | 83.0° | 64.8° |
| C2 | N1 | C4 | H42 | 26.4° | 55.0° |
| H21 | C2 | N1 | C3 | 26.6° | 60.0° |
| H21 | C2 | N1 | C4 | 100.5° | 54.0° |
| H22 | C2 | N1 | C3 | 82.9° | 60.0° |
| H22 | C2 | N1 | C4 | 150.0° | 174.0° |
| N1 | C3 | C4' | H31 | 125.2° | 120.1° |
| N1 | C3 | C4' | H32 | 125.3° | 120.2° |
| N1 | C3 | H31 | H32 | 134.6° | 119.9° |
| C3 | N1 | C4 | C3' | 25.7° | 61.2° |
| C3 | N1 | C4 | H41 | 151.0° | 178.7° |
| C3 | N1 | C4 | H42 | 99.6° | 58.9° |
| N1 | C3 | C4' | N1' | 176.9° | 62.9° |
| N1 | C3 | C4' | H4'1 | 57.8° | 177.0° |
| N1 | C3 | C4' | H4'2 | 51.6° | 57.1° |
| C4 | N1 | C3 | C4' | 24.7° | 61.2° |
| C4 | N1 | C3 | H31 | 100.5° | 58.9° |
| C4 | N1 | C3 | H32 | 150.1° | 178.7° |
| N1 | C4 | C3' | H41 | 125.2° | 120.1° |
| N1 | C4 | C3' | H42 | 125.3° | 120.0° |
| N1 | C4 | H41 | H42 | 134.8° | 119.9° |
| N1 | C4 | C3' | N1' | 174.9° | 62.9° |
| N1 | C4 | C3' | H3'1 | 49.6° | 176.9° |
| N1 | C4 | C3' | H3'2 | 59.8° | 57.1° |
| C4' | C3 | H31 | H32 | 134.7° | 119.9° |
| C3 | C4' | N1' | C2' | 160.2° | 175.1° |
| C3 | C4' | N1' | C3' | 28.9° | 61.1° |
| C3 | C4' | N1' | H4'1 | 125.2° | 120.1° |
| C3 | C4' | N1' | H4'2 | 125.2° | 120.0° |
| C3 | C4' | H4'1 | H4'2 | 135.0° | 119.9° |
| H31 | C3 | C4' | N1' | 51.7° | 57.2° |
| H31 | C3 | C4' | H4'1 | 177.0° | 62.9° |
| H31 | C3 | C4' | H4'2 | 73.6° | 177.2° |
| H32 | C3 | C4' | N1' | 57.9° | 177.0° |
| H32 | C3 | C4' | H4'1 | 67.5° | 56.8° |
| H32 | C3 | C4' | H4'2 | 176.9° | 63.0° |
| C3' | C4 | H41 | H42 | 134.8° | 119.8° |
| C4 | C3' | N1' | C2' | 156.7° | 175.0° |
| C4 | C3' | N1' | H3'1 | 125.2° | 120.1° |
| C4 | C3' | N1' | H3'2 | 125.3° | 120.0° |
| C4 | C3' | N1' | C4' | 28.1° | 61.2° |
| C4 | C3' | H3'1 | H3'2 | 134.9° | 119.8° |
| H41 | C4 | C3' | N1' | 59.8° | 177.0° |
| H41 | C4 | C3' | H3'1 | 174.9° | 56.8° |
| H41 | C4 | C3' | H3'2 | 65.5° | 63.0° |
| H42 | C4 | C3' | N1' | 49.7° | 57.1° |
| H42 | C4 | C3' | H3'1 | 75.6° | 63.0° |
| H42 | C4 | C3' | H3'2 | 175.0° | 177.2° |
| C2' | C1' | S1' | H1'1 | 125.3° | 120.0° |
| C2' | C1' | S1' | H1'2 | 125.3° | 120.0° |
| C2' | C1' | H1'1 | H1'2 | 116.3° | 119.9° |
| C1' | C2' | N1' | H2'1 | 125.2° | 120.0° |
| C1' | C2' | N1' | H2'2 | 125.2° | 119.9° |
| C1' | C2' | H2'1 | H2'2 | 116.0° | 119.9° |
| C1' | C2' | N1' | C3' | 16.9° | 66.0° |
| C1' | C2' | N1' | C4' | 145.4° | 180.0° |
| C2' | C1' | S1' | O1' | 61.1° | 70.2° |
| C2' | C1' | S1' | O2' | 72.8° | 70.3° |
| C2' | C1' | S1' | O3' | 176.5° | 180.0° |
| S1' | C1' | H1'1 | H1'2 | 116.3° | 120.0° |
| S1' | C1' | C2' | N1' | 168.9° | 180.0° |
| S1' | C1' | C2' | H2'1 | 65.9° | 59.9° |
| S1' | C1' | C2' | H2'2 | 43.7° | 60.0° |
| C1' | S1' | O1' | O2' | 128.2° | 135.7° |
| C1' | S1' | O1' | O3' | 110.4° | 110.0° |
| C1' | S1' | O2' | O3' | 105.9° | 110.0° |
| C1' | S1' | O3' | HO3' | 180.0° | 180.0° |
| H1'1 | C1' | C2' | N1' | 65.8° | 59.9° |
| H1'1 | C1' | C2' | H2'1 | 59.4° | 180.0° |
| H1'1 | C1' | C2' | H2'2 | 169.0° | 60.1° |
| H1'1 | C1' | S1' | O1' | 64.2° | 169.7° |
| H1'1 | C1' | S1' | O2' | 161.9° | 49.7° |
| H1'1 | C1' | S1' | O3' | 51.2° | 60.0° |
| H1'2 | C1' | C2' | N1' | 43.6° | 60.0° |
| H1'2 | C1' | C2' | H2'1 | 168.9° | 60.1° |
| H1'2 | C1' | C2' | H2'2 | 81.6° | 180.0° |
| H1'2 | C1' | S1' | O1' | 173.6° | 49.8° |
| H1'2 | C1' | S1' | O2' | 52.5° | 169.7° |
| H1'2 | C1' | S1' | O3' | 58.2° | 60.0° |
| N1' | C2' | H2'1 | H2'2 | 115.9° | 120.1° |
| C2' | N1' | C3' | C4' | 128.6° | 113.9° |
| C2' | N1' | C3' | H3'1 | 78.1° | 64.8° |
| C2' | N1' | C3' | H3'2 | 31.5° | 55.0° |
| C2' | N1' | C4' | H4'1 | 34.9° | 64.8° |
| C2' | N1' | C4' | H4'2 | 74.6° | 55.1° |
| H2'1 | C2' | N1' | C3' | 142.1° | 174.0° |
| H2'1 | C2' | N1' | C4' | 89.4° | 59.9° |
| H2'2 | C2' | N1' | C3' | 108.3° | 53.9° |
| H2'2 | C2' | N1' | C4' | 20.1° | 60.1° |
| N1' | C3' | H3'1 | H3'2 | 135.0° | 119.9° |
| C3' | N1' | C4' | H4'1 | 96.3° | 178.7° |
| C3' | N1' | C4' | H4'2 | 154.1° | 58.8° |
| C4' | N1' | C3' | H3'1 | 153.3° | 178.7° |
| C4' | N1' | C3' | H3'2 | 97.2° | 58.8° |
| N1' | C4' | H4'1 | H4'2 | 135.1° | 119.9° |
| O1 | S1 | O2 | O3 | 117.0° | 114.3° |
| O1 | S1 | O3 | HO3 | 65.3° | 63.8° |
| O2 | S1 | O3 | HO3 | 61.6° | 63.8° |
| O1' | S1' | O2' | O3' | 122.3° | 114.3° |
| O1' | S1' | O3' | HO3' | 59.6° | 63.8° |
| O2' | S1' | O3' | HO3' | 69.0° | 63.8° |
