1SH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | N1 | sing | 1.47Å | 1.42Å | |
| O1 | P1 | doub | 1.48Å | 1.48Å | |
| N1 | C2 | sing | 1.47Å | 1.44Å | |
| O2 | P1 | sing | 1.61Å | 1.58Å | |
| O2 | C1 | sing | 1.43Å | 1.33Å | |
| P1 | O4 | sing | 1.61Å | 1.52Å | |
| P1 | O3 | sing | 1.61Å | 1.58Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| O4 | H1 | sing | 0.97Å | 0.95Å | |
| O3 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 1.01Å | 1.00Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C2 | 110.9° | 111.0° |
| C3 | N1 | H7 | 109.1° | 111.0° |
| N1 | C3 | H9 | 109.5° | 109.4° |
| N1 | C3 | H10 | 109.5° | 109.4° |
| N1 | C3 | H11 | 109.5° | 109.5° |
| O1 | P1 | O2 | 107.8° | 109.5° |
| O1 | P1 | O4 | 111.0° | 109.5° |
| O1 | P1 | O3 | 109.9° | 109.5° |
| N1 | C2 | C1 | 117.8° | 109.5° |
| N1 | C2 | H5 | 107.4° | 109.5° |
| N1 | C2 | H6 | 107.4° | 109.4° |
| C2 | N1 | H7 | 109.1° | 111.0° |
| P1 | O2 | C1 | 120.5° | 123.0° |
| O2 | P1 | O4 | 109.1° | 109.4° |
| O2 | P1 | O3 | 109.1° | 109.4° |
| O2 | C1 | C2 | 116.1° | 109.5° |
| O2 | C1 | H3 | 107.8° | 109.5° |
| O2 | C1 | H4 | 107.8° | 109.5° |
| O4 | P1 | O3 | 109.8° | 109.5° |
| P1 | O4 | H1 | 109.5° | 114.0° |
| P1 | O3 | H2 | 109.5° | 114.0° |
| C2 | C1 | H3 | 107.8° | 109.5° |
| C2 | C1 | H4 | 107.8° | 109.5° |
| C1 | C2 | H5 | 107.3° | 109.5° |
| C1 | C2 | H6 | 107.3° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.5° |
| H9 | C3 | H11 | 109.4° | 109.5° |
| H10 | C3 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | N1 | C2 | H7 | 120.2° | 124.0° |
| C3 | N1 | C2 | C1 | 66.2° | 180.0° |
| C3 | N1 | C2 | H5 | 172.6° | 60.0° |
| C3 | N1 | C2 | H6 | 55.0° | 60.0° |
| N1 | C3 | H9 | H10 | 120.0° | 119.9° |
| N1 | C3 | H9 | H11 | 120.0° | 120.0° |
| N1 | C3 | H10 | H11 | 120.0° | 120.0° |
| O1 | P1 | O2 | O4 | 120.6° | 120.0° |
| O1 | P1 | O2 | O3 | 119.4° | 120.0° |
| O1 | P1 | O2 | C1 | 167.6° | 55.0° |
| O1 | P1 | O4 | O3 | 121.8° | 120.1° |
| O1 | P1 | O4 | H1 | 0.0° | 180.0° |
| O1 | P1 | O3 | H2 | 0.0° | 60.0° |
| N1 | C2 | C1 | O2 | 75.7° | 65.0° |
| N1 | C2 | C1 | H5 | 121.2° | 120.0° |
| N1 | C2 | C1 | H6 | 121.2° | 119.9° |
| N1 | C2 | C1 | H3 | 163.4° | 55.0° |
| N1 | C2 | C1 | H4 | 45.3° | 175.0° |
| N1 | C2 | H5 | H6 | 116.2° | 120.0° |
| C2 | N1 | C3 | H9 | 180.0° | 60.0° |
| C2 | N1 | C3 | H10 | 60.0° | 60.0° |
| C2 | N1 | C3 | H11 | 60.0° | 180.0° |
| O2 | P1 | O4 | O3 | 119.6° | 120.0° |
| P1 | O2 | C1 | C2 | 167.6° | 180.0° |
| O2 | P1 | O4 | H1 | 118.6° | 60.0° |
| O2 | P1 | O3 | H2 | 118.0° | 180.0° |
| P1 | O2 | C1 | H3 | 71.4° | 60.0° |
| P1 | O2 | C1 | H4 | 46.7° | 60.0° |
| C1 | O2 | P1 | O4 | 47.0° | 65.0° |
| C1 | O2 | P1 | O3 | 73.0° | 175.0° |
| O2 | C1 | C2 | H3 | 121.0° | 120.0° |
| O2 | C1 | C2 | H4 | 121.0° | 120.0° |
| O2 | C1 | H3 | H4 | 117.0° | 120.0° |
| O2 | C1 | C2 | H5 | 163.1° | 175.0° |
| O2 | C1 | C2 | H6 | 45.5° | 54.9° |
| O4 | P1 | O3 | H2 | 122.5° | 60.0° |
| O3 | P1 | O4 | H1 | 121.8° | 59.9° |
| C2 | C1 | H3 | H4 | 116.9° | 120.0° |
| C1 | C2 | H5 | H6 | 116.2° | 120.0° |
| C1 | C2 | N1 | H7 | 54.0° | 56.0° |
| H3 | C1 | C2 | H5 | 42.2° | 65.0° |
| H3 | C1 | C2 | H6 | 75.4° | 174.9° |
| H4 | C1 | C2 | H5 | 75.9° | 55.0° |
| H4 | C1 | C2 | H6 | 166.5° | 65.1° |
| H5 | C2 | N1 | H7 | 67.2° | 64.0° |
| H6 | C2 | N1 | H7 | 175.2° | 176.0° |
| H7 | N1 | C3 | H9 | 59.8° | 64.0° |
| H7 | N1 | C3 | H10 | 60.3° | 176.0° |
| H7 | N1 | C3 | H11 | 179.8° | 56.0° |
| H9 | C3 | H10 | H11 | 120.0° | 120.1° |
