I38
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C1 | sing | 1.81Å | 1.67Å | |
| S | HS | sing | 1.35Å | 1.30Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | O3 | doub | 1.21Å | 1.20Å | |
| C3 | N4 | sing | 1.35Å | 1.34Å | |
| N4 | C5 | sing | 1.47Å | 1.46Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C5 | C51 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C51 | H512 | sing | 1.09Å | 1.10Å | |
| C51 | H513 | sing | 1.09Å | 1.10Å | |
| C6 | O62 | doub | 1.21Å | 1.27Å | |
| C6 | O61 | sing | 1.34Å | 1.28Å | |
| O61 | HO61 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S | HS | 109.5° | 103.0° |
| S | C1 | C2 | 110.5° | 109.5° |
| S | C1 | H11 | 109.1° | 109.5° |
| S | C1 | H12 | 108.9° | 109.5° |
| C2 | C1 | H11 | 109.1° | 109.5° |
| C2 | C1 | H12 | 108.9° | 109.5° |
| C1 | C2 | C3 | 112.2° | 109.5° |
| C1 | C2 | H21 | 108.6° | 109.5° |
| C1 | C2 | H22 | 108.0° | 109.5° |
| H11 | C1 | H12 | 110.3° | 109.4° |
| C3 | C2 | H21 | 108.6° | 109.5° |
| C3 | C2 | H22 | 108.0° | 109.5° |
| C2 | C3 | O3 | 116.3° | 120.0° |
| C2 | C3 | N4 | 120.3° | 120.0° |
| H21 | C2 | H22 | 111.6° | 109.5° |
| O3 | C3 | N4 | 123.4° | 120.0° |
| C3 | N4 | C5 | 126.5° | 120.0° |
| C3 | N4 | HN4 | 116.7° | 120.0° |
| C5 | N4 | HN4 | 116.8° | 119.9° |
| N4 | C5 | C51 | 107.6° | 109.5° |
| N4 | C5 | C6 | 113.8° | 109.5° |
| N4 | C5 | H5 | 108.2° | 109.4° |
| C51 | C5 | C6 | 110.5° | 109.5° |
| C51 | C5 | H5 | 111.6° | 109.5° |
| C5 | C51 | H511 | 109.5° | 109.5° |
| C5 | C51 | H512 | 109.5° | 109.5° |
| C5 | C51 | H513 | 109.5° | 109.5° |
| C6 | C5 | H5 | 105.1° | 109.4° |
| C5 | C6 | O62 | 117.5° | 120.0° |
| C5 | C6 | O61 | 119.9° | 120.0° |
| H511 | C51 | H512 | 109.5° | 109.5° |
| H511 | C51 | H513 | 109.5° | 109.5° |
| H512 | C51 | H513 | 109.5° | 109.5° |
| O62 | C6 | O61 | 122.6° | 120.0° |
| C6 | O61 | HO61 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C1 | C2 | H11 | 120.0° | 120.0° |
| S | C1 | C2 | H12 | 119.6° | 120.1° |
| S | C1 | H11 | H12 | 119.6° | 120.0° |
| S | C1 | C2 | C3 | 62.9° | 180.0° |
| S | C1 | C2 | H21 | 57.1° | 60.0° |
| S | C1 | C2 | H22 | 178.2° | 60.0° |
| HS | S | C1 | C2 | 58.4° | 180.0° |
| HS | S | C1 | H11 | 178.4° | 60.0° |
| HS | S | C1 | H12 | 61.1° | 60.0° |
| C2 | C1 | H11 | H12 | 119.6° | 120.0° |
| C1 | C2 | C3 | H21 | 120.0° | 120.0° |
| C1 | C2 | C3 | H22 | 118.8° | 120.0° |
| C1 | C2 | H21 | H22 | 118.9° | 120.0° |
| C1 | C2 | C3 | O3 | 105.0° | 0.0° |
| C1 | C2 | C3 | N4 | 74.4° | 180.0° |
| H11 | C1 | C2 | C3 | 177.1° | 60.0° |
| H11 | C1 | C2 | H21 | 62.9° | 180.0° |
| H11 | C1 | C2 | H22 | 58.2° | 60.0° |
| H12 | C1 | C2 | C3 | 56.6° | 60.0° |
| H12 | C1 | C2 | H21 | 176.6° | 60.1° |
| H12 | C1 | C2 | H22 | 62.2° | 180.0° |
| C3 | C2 | H21 | H22 | 118.9° | 120.0° |
| C2 | C3 | O3 | N4 | 179.4° | 179.9° |
| C2 | C3 | N4 | C5 | 176.8° | 180.0° |
| C2 | C3 | N4 | HN4 | 3.1° | 0.1° |
| H21 | C2 | C3 | O3 | 135.0° | 120.0° |
| H21 | C2 | C3 | N4 | 45.6° | 59.9° |
| H22 | C2 | C3 | O3 | 13.8° | 120.0° |
| H22 | C2 | C3 | N4 | 166.8° | 60.1° |
| O3 | C3 | N4 | C5 | 3.8° | 0.1° |
| O3 | C3 | N4 | HN4 | 176.2° | 180.0° |
| C3 | N4 | C5 | HN4 | 180.0° | 179.9° |
| C3 | N4 | C5 | C51 | 121.4° | 84.9° |
| C3 | N4 | C5 | C6 | 115.8° | 155.0° |
| C3 | N4 | C5 | H5 | 0.6° | 35.1° |
| N4 | C5 | C51 | C6 | 124.8° | 120.1° |
| N4 | C5 | C51 | H5 | 118.6° | 120.0° |
| N4 | C5 | C6 | H5 | 118.3° | 120.0° |
| N4 | C5 | C51 | H511 | 148.2° | 180.0° |
| N4 | C5 | C51 | H512 | 28.3° | 60.0° |
| N4 | C5 | C51 | H513 | 91.8° | 60.0° |
| N4 | C5 | C6 | O62 | 17.0° | 0.0° |
| N4 | C5 | C6 | O61 | 163.1° | 180.0° |
| HN4 | N4 | C5 | C51 | 58.6° | 95.0° |
| HN4 | N4 | C5 | C6 | 64.2° | 25.1° |
| HN4 | N4 | C5 | H5 | 179.3° | 145.0° |
| C51 | C5 | C6 | H5 | 120.6° | 120.0° |
| C5 | C51 | H511 | H512 | 120.0° | 120.0° |
| C5 | C51 | H511 | H513 | 120.0° | 120.0° |
| C5 | C51 | H512 | H513 | 120.0° | 120.0° |
| C51 | C5 | C6 | O62 | 104.1° | 120.0° |
| C51 | C5 | C6 | O61 | 75.7° | 60.0° |
| C6 | C5 | C51 | H511 | 23.5° | 60.0° |
| C6 | C5 | C51 | H512 | 96.5° | 60.0° |
| C6 | C5 | C51 | H513 | 143.5° | 180.0° |
| C5 | C6 | O62 | O61 | 179.8° | 180.0° |
| C5 | C6 | O61 | HO61 | 179.8° | 179.9° |
| H5 | C5 | C51 | H511 | 93.1° | 60.0° |
| H5 | C5 | C51 | H512 | 146.9° | 180.0° |
| H5 | C5 | C51 | H513 | 26.9° | 60.0° |
| H5 | C5 | C6 | O62 | 135.3° | 120.0° |
| H5 | C5 | C6 | O61 | 44.9° | 60.0° |
| H511 | C51 | H512 | H513 | 120.0° | 120.0° |
| O62 | C6 | O61 | HO61 | 0.0° | 0.0° |
