MES
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.44Å | |
| O1 | C6 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | N4 | sing | 1.47Å | 1.51Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| N4 | C5 | sing | 1.47Å | 1.53Å | |
| N4 | C7 | sing | 1.47Å | 1.53Å | |
| N4 | HN4 | sing | 1.01Å | 1.02Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | S | sing | 1.81Å | 1.80Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| S | O1S | doub | 1.45Å | 1.46Å | |
| S | O2S | doub | 1.45Å | 1.47Å | |
| S | O3S | sing | 1.45Å | 1.44Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | C6 | 106.5° | 107.3° |
| O1 | C2 | C3 | 108.8° | 109.8° |
| O1 | C2 | H21 | 112.5° | 109.4° |
| O1 | C2 | H22 | 112.5° | 109.5° |
| O1 | C6 | C5 | 107.8° | 109.8° |
| O1 | C6 | H61 | 112.8° | 109.4° |
| O1 | C6 | H62 | 112.8° | 109.4° |
| C3 | C2 | H21 | 112.4° | 109.4° |
| C3 | C2 | H22 | 112.5° | 109.4° |
| C2 | C3 | N4 | 107.8° | 109.3° |
| C2 | C3 | H31 | 112.8° | 109.5° |
| C2 | C3 | H32 | 112.9° | 109.5° |
| H21 | C2 | H22 | 98.0° | 109.3° |
| N4 | C3 | H31 | 112.9° | 109.5° |
| N4 | C3 | H32 | 112.9° | 109.5° |
| C3 | N4 | C5 | 109.7° | 109.1° |
| C3 | N4 | C7 | 107.2° | 109.5° |
| C3 | N4 | HN4 | 110.9° | 109.6° |
| H31 | C3 | H32 | 97.6° | 109.5° |
| C5 | N4 | C7 | 110.0° | 109.6° |
| C5 | N4 | HN4 | 108.2° | 109.5° |
| N4 | C5 | C6 | 106.7° | 109.3° |
| N4 | C5 | H51 | 113.2° | 109.4° |
| N4 | C5 | H52 | 113.2° | 109.6° |
| C7 | N4 | HN4 | 110.7° | 109.5° |
| N4 | C7 | C8 | 105.9° | 109.5° |
| N4 | C7 | H71 | 113.6° | 109.5° |
| N4 | C7 | H72 | 113.5° | 109.5° |
| C6 | C5 | H51 | 113.2° | 109.5° |
| C6 | C5 | H52 | 113.3° | 109.5° |
| C5 | C6 | H61 | 112.8° | 109.4° |
| C5 | C6 | H62 | 112.8° | 109.4° |
| H51 | C5 | H52 | 97.2° | 109.5° |
| H61 | C6 | H62 | 97.7° | 109.4° |
| C8 | C7 | H71 | 113.6° | 109.4° |
| C8 | C7 | H72 | 113.6° | 109.4° |
| C7 | C8 | S | 111.1° | 109.5° |
| C7 | C8 | H81 | 111.6° | 109.4° |
| C7 | C8 | H82 | 111.6° | 109.5° |
| H71 | C7 | H72 | 96.8° | 109.5° |
| S | C8 | H81 | 111.6° | 109.5° |
| S | C8 | H82 | 111.6° | 109.5° |
| C8 | S | O1S | 106.5° | 109.3° |
| C8 | S | O2S | 102.4° | 109.3° |
| C8 | S | O3S | 107.5° | 109.3° |
| H81 | C8 | H82 | 98.8° | 109.4° |
| O1S | S | O2S | 111.6° | 109.6° |
| O1S | S | O3S | 112.4° | 109.6° |
| O2S | S | O3S | 115.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | H21 | 125.3° | 120.1° |
| O1 | C2 | C3 | H22 | 125.3° | 120.1° |
| O1 | C2 | H21 | H22 | 118.4° | 119.9° |
| O1 | C2 | C3 | N4 | 62.0° | 61.4° |
| O1 | C2 | C3 | H31 | 63.3° | 178.7° |
| O1 | C2 | C3 | H32 | 172.7° | 58.6° |
| C2 | O1 | C6 | C5 | 70.7° | 64.4° |
| C2 | O1 | C6 | H61 | 54.6° | 55.6° |
| C2 | O1 | C6 | H62 | 164.1° | 175.5° |
| C6 | O1 | C2 | C3 | 69.3° | 64.4° |
| C6 | O1 | C2 | H21 | 165.4° | 55.7° |
| C6 | O1 | C2 | H22 | 55.9° | 175.4° |
| O1 | C6 | C5 | N4 | 64.3° | 61.3° |
| O1 | C6 | C5 | H61 | 125.2° | 120.1° |
| O1 | C6 | C5 | H62 | 125.2° | 120.1° |
| O1 | C6 | C5 | H51 | 60.9° | 58.6° |
| O1 | C6 | C5 | H52 | 170.4° | 178.7° |
| O1 | C6 | H61 | H62 | 118.7° | 119.8° |
| C3 | C2 | H21 | H22 | 118.4° | 119.8° |
| C2 | C3 | N4 | H31 | 125.3° | 120.0° |
| C2 | C3 | N4 | H32 | 125.3° | 119.9° |
| C2 | C3 | H31 | H32 | 118.8° | 120.1° |
| C2 | C3 | N4 | C5 | 56.3° | 56.6° |
| C2 | C3 | N4 | C7 | 175.8° | 176.6° |
| C2 | C3 | N4 | HN4 | 63.2° | 63.3° |
| H21 | C2 | C3 | N4 | 172.7° | 58.7° |
| H21 | C2 | C3 | H31 | 62.0° | 61.2° |
| H21 | C2 | C3 | H32 | 47.5° | 178.7° |
| H22 | C2 | C3 | N4 | 63.3° | 178.5° |
| H22 | C2 | C3 | H31 | 171.4° | 58.6° |
| H22 | C2 | C3 | H32 | 62.0° | 61.5° |
| N4 | C3 | H31 | H32 | 118.8° | 120.1° |
| C3 | N4 | C5 | C7 | 117.7° | 119.9° |
| C3 | N4 | C5 | HN4 | 121.2° | 119.9° |
| C3 | N4 | C7 | HN4 | 121.1° | 120.2° |
| C3 | N4 | C5 | C6 | 57.5° | 56.6° |
| C3 | N4 | C5 | H51 | 67.7° | 63.3° |
| C3 | N4 | C5 | H52 | 177.2° | 176.6° |
| C3 | N4 | C7 | C8 | 161.2° | 175.2° |
| C3 | N4 | C7 | H71 | 73.5° | 55.2° |
| C3 | N4 | C7 | H72 | 35.8° | 64.9° |
| H31 | C3 | N4 | C5 | 68.9° | 176.6° |
| H31 | C3 | N4 | C7 | 50.5° | 63.5° |
| H31 | C3 | N4 | HN4 | 171.5° | 56.7° |
| H32 | C3 | N4 | C5 | 178.4° | 63.3° |
| H32 | C3 | N4 | C7 | 58.9° | 56.6° |
| H32 | C3 | N4 | HN4 | 62.1° | 176.8° |
| C5 | N4 | C7 | HN4 | 119.6° | 120.1° |
| N4 | C5 | C6 | H51 | 125.3° | 119.8° |
| N4 | C5 | C6 | H52 | 125.3° | 120.1° |
| N4 | C5 | H51 | H52 | 119.2° | 120.1° |
| N4 | C5 | C6 | H61 | 60.9° | 58.8° |
| N4 | C5 | C6 | H62 | 170.4° | 178.7° |
| C5 | N4 | C7 | C8 | 79.6° | 65.1° |
| C5 | N4 | C7 | H71 | 45.8° | 174.9° |
| C5 | N4 | C7 | H72 | 155.1° | 54.8° |
| C7 | N4 | C5 | C6 | 175.2° | 176.5° |
| C7 | N4 | C5 | H51 | 50.0° | 56.6° |
| C7 | N4 | C5 | H52 | 59.5° | 63.5° |
| N4 | C7 | C8 | H71 | 125.3° | 120.0° |
| N4 | C7 | C8 | H72 | 125.3° | 120.0° |
| N4 | C7 | H71 | H72 | 119.4° | 120.1° |
| N4 | C7 | C8 | S | 179.4° | 180.0° |
| N4 | C7 | C8 | H81 | 55.3° | 60.0° |
| N4 | C7 | C8 | H82 | 54.1° | 60.0° |
| HN4 | N4 | C5 | C6 | 63.7° | 63.4° |
| HN4 | N4 | C5 | H51 | 171.1° | 176.7° |
| HN4 | N4 | C5 | H52 | 61.6° | 56.7° |
| HN4 | N4 | C7 | C8 | 40.0° | 55.0° |
| HN4 | N4 | C7 | H71 | 165.3° | 65.0° |
| HN4 | N4 | C7 | H72 | 85.3° | 174.9° |
| C6 | C5 | H51 | H52 | 119.2° | 120.1° |
| C5 | C6 | H61 | H62 | 118.8° | 119.8° |
| H51 | C5 | C6 | H61 | 173.9° | 178.7° |
| H51 | C5 | C6 | H62 | 64.3° | 61.5° |
| H52 | C5 | C6 | H61 | 64.4° | 61.2° |
| H52 | C5 | C6 | H62 | 45.1° | 58.6° |
| C8 | C7 | H71 | H72 | 119.5° | 119.9° |
| C7 | C8 | S | H81 | 125.2° | 120.0° |
| C7 | C8 | S | H82 | 125.2° | 120.0° |
| C7 | C8 | H81 | H82 | 117.5° | 119.9° |
| C7 | C8 | S | O1S | 63.3° | 60.0° |
| C7 | C8 | S | O2S | 179.5° | 60.0° |
| C7 | C8 | S | O3S | 57.4° | 180.0° |
| H71 | C7 | C8 | S | 54.1° | 60.0° |
| H71 | C7 | C8 | H81 | 179.4° | 180.0° |
| H71 | C7 | C8 | H82 | 71.2° | 60.1° |
| H72 | C7 | C8 | S | 55.3° | 60.0° |
| H72 | C7 | C8 | H81 | 69.9° | 60.0° |
| H72 | C7 | C8 | H82 | 179.4° | 180.0° |
| S | C8 | H81 | H82 | 117.6° | 120.0° |
| C8 | S | O1S | O2S | 111.0° | 119.8° |
| C8 | S | O1S | O3S | 117.4° | 119.8° |
| C8 | S | O2S | O3S | 116.5° | 119.8° |
| H81 | C8 | S | O1S | 171.5° | 180.0° |
| H81 | C8 | S | O2S | 54.3° | 60.0° |
| H81 | C8 | S | O3S | 67.9° | 60.0° |
| H82 | C8 | S | O1S | 62.0° | 60.0° |
| H82 | C8 | S | O2S | 55.2° | 180.0° |
| H82 | C8 | S | O3S | 177.4° | 60.0° |
| O1S | S | O2S | O3S | 130.0° | 120.4° |
