CXS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | O2 | doub | 1.42Å | 1.42Å | |
| S | O3 | sing | 1.52Å | 1.47Å | |
| S | C1 | sing | 1.81Å | 1.81Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | N | sing | 1.47Å | 1.46Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| N | C4 | sing | 1.47Å | 1.46Å | |
| N | HN | sing | 1.01Å | 1.02Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C9 | sing | 1.53Å | 1.57Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.57Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.57Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.53Å | 1.58Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | O2 | 104.7° | 122.0° |
| O1 | S | O3 | 107.9° | 102.8° |
| O1 | S | C1 | 103.6° | 111.7° |
| O2 | S | O3 | 112.4° | 102.8° |
| O2 | S | C1 | 114.5° | 111.6° |
| O3 | S | C1 | 112.8° | 103.2° |
| S | O3 | HO3 | 108.0° | 106.9° |
| S | C1 | C2 | 112.1° | 109.5° |
| S | C1 | H11 | 111.3° | 109.5° |
| S | C1 | H12 | 111.3° | 109.5° |
| C2 | C1 | H11 | 111.2° | 109.5° |
| C2 | C1 | H12 | 111.3° | 109.5° |
| C1 | C2 | C3 | 111.1° | 109.5° |
| C1 | C2 | H21 | 111.6° | 109.4° |
| C1 | C2 | H22 | 111.6° | 109.5° |
| H11 | C1 | H12 | 99.1° | 109.4° |
| C3 | C2 | H21 | 111.7° | 109.5° |
| C3 | C2 | H22 | 111.7° | 109.5° |
| C2 | C3 | N | 111.2° | 109.6° |
| C2 | C3 | H31 | 111.5° | 109.5° |
| C2 | C3 | H32 | 111.5° | 109.5° |
| H21 | C2 | H22 | 98.7° | 109.5° |
| N | C3 | H31 | 111.6° | 109.4° |
| N | C3 | H32 | 111.6° | 109.5° |
| C3 | N | C4 | 122.8° | 106.8° |
| C3 | N | HN | 107.5° | 106.7° |
| H31 | C3 | H32 | 98.9° | 109.4° |
| C4 | N | HN | 107.5° | 106.7° |
| N | C4 | C5 | 112.5° | 109.5° |
| N | C4 | C9 | 111.2° | 109.5° |
| N | C4 | H4 | 105.8° | 109.4° |
| C5 | C4 | C9 | 108.5° | 109.5° |
| C5 | C4 | H4 | 108.7° | 109.4° |
| C4 | C5 | C6 | 108.1° | 109.5° |
| C4 | C5 | H51 | 112.7° | 109.5° |
| C4 | C5 | H52 | 112.7° | 109.4° |
| C9 | C4 | H4 | 110.1° | 109.4° |
| C4 | C9 | C8 | 111.7° | 109.6° |
| C4 | C9 | H91 | 111.3° | 109.5° |
| C4 | C9 | H92 | 111.3° | 109.5° |
| C6 | C5 | H51 | 112.8° | 109.6° |
| C6 | C5 | H52 | 112.7° | 109.4° |
| C5 | C6 | C7 | 112.0° | 109.5° |
| C5 | C6 | H61 | 111.2° | 109.4° |
| C5 | C6 | H62 | 111.2° | 109.4° |
| H51 | C5 | H52 | 97.7° | 109.4° |
| C7 | C6 | H61 | 111.3° | 109.5° |
| C7 | C6 | H62 | 111.3° | 109.5° |
| C6 | C7 | C8 | 107.7° | 109.5° |
| C6 | C7 | H71 | 112.8° | 109.5° |
| C6 | C7 | H72 | 112.9° | 109.5° |
| H61 | C6 | H62 | 99.1° | 109.5° |
| C8 | C7 | H71 | 112.9° | 109.5° |
| C8 | C7 | H72 | 112.9° | 109.5° |
| C7 | C8 | C9 | 111.6° | 109.5° |
| C7 | C8 | H81 | 111.4° | 109.4° |
| C7 | C8 | H82 | 111.4° | 109.5° |
| H71 | C7 | H72 | 97.7° | 109.4° |
| C9 | C8 | H81 | 111.4° | 109.4° |
| C9 | C8 | H82 | 111.4° | 109.6° |
| C8 | C9 | H91 | 111.4° | 109.4° |
| C8 | C9 | H92 | 111.4° | 109.5° |
| H81 | C8 | H82 | 99.0° | 109.5° |
| H91 | C9 | H92 | 99.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | O2 | O3 | 116.9° | 114.2° |
| O1 | S | O2 | C1 | 112.8° | 135.8° |
| O1 | S | O3 | C1 | 113.9° | 116.2° |
| O1 | S | O3 | HO3 | 180.0° | 63.8° |
| O1 | S | C1 | C2 | 68.7° | 70.2° |
| O1 | S | C1 | H11 | 56.5° | 169.7° |
| O1 | S | C1 | H12 | 165.9° | 49.8° |
| O2 | S | O3 | C1 | 131.2° | 116.2° |
| O2 | S | O3 | HO3 | 65.1° | 63.8° |
| O2 | S | C1 | C2 | 44.7° | 70.2° |
| O2 | S | C1 | H11 | 169.9° | 49.8° |
| O2 | S | C1 | H12 | 80.6° | 169.7° |
| O3 | S | C1 | C2 | 174.8° | 180.0° |
| O3 | S | C1 | H11 | 60.0° | 60.0° |
| O3 | S | C1 | H12 | 49.5° | 59.9° |
| C1 | S | O3 | HO3 | 66.1° | 180.0° |
| S | C1 | C2 | H11 | 125.3° | 120.0° |
| S | C1 | C2 | H12 | 125.3° | 120.0° |
| S | C1 | H11 | H12 | 117.1° | 120.0° |
| S | C1 | C2 | C3 | 102.7° | 180.0° |
| S | C1 | C2 | H21 | 22.6° | 60.0° |
| S | C1 | C2 | H22 | 132.0° | 60.0° |
| C2 | C1 | H11 | H12 | 117.2° | 120.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.2° | 120.0° |
| C1 | C2 | H21 | H22 | 117.5° | 120.0° |
| C1 | C2 | C3 | N | 164.2° | 180.0° |
| C1 | C2 | C3 | H31 | 38.9° | 60.0° |
| C1 | C2 | C3 | H32 | 70.5° | 60.0° |
| H11 | C1 | C2 | C3 | 132.0° | 60.0° |
| H11 | C1 | C2 | H21 | 102.7° | 180.0° |
| H11 | C1 | C2 | H22 | 6.7° | 60.1° |
| H12 | C1 | C2 | C3 | 22.6° | 60.0° |
| H12 | C1 | C2 | H21 | 147.9° | 60.0° |
| H12 | C1 | C2 | H22 | 102.7° | 180.0° |
| C3 | C2 | H21 | H22 | 117.6° | 120.0° |
| C2 | C3 | N | H31 | 125.2° | 120.1° |
| C2 | C3 | N | H32 | 125.2° | 120.0° |
| C2 | C3 | H31 | H32 | 117.4° | 120.0° |
| C2 | C3 | N | C4 | 147.4° | 180.0° |
| C2 | C3 | N | HN | 22.1° | 66.2° |
| H21 | C2 | C3 | N | 70.5° | 60.0° |
| H21 | C2 | C3 | H31 | 164.2° | 179.9° |
| H21 | C2 | C3 | H32 | 54.7° | 60.0° |
| H22 | C2 | C3 | N | 39.0° | 60.0° |
| H22 | C2 | C3 | H31 | 86.3° | 60.1° |
| H22 | C2 | C3 | H32 | 164.2° | 180.0° |
| N | C3 | H31 | H32 | 117.5° | 119.9° |
| C3 | N | C4 | HN | 125.3° | 113.8° |
| C3 | N | C4 | C5 | 175.4° | 149.9° |
| C3 | N | C4 | C9 | 53.5° | 90.0° |
| C3 | N | C4 | H4 | 66.0° | 30.0° |
| H31 | C3 | N | C4 | 22.2° | 59.9° |
| H31 | C3 | N | HN | 103.1° | 173.7° |
| H32 | C3 | N | C4 | 87.4° | 60.0° |
| H32 | C3 | N | HN | 147.3° | 53.8° |
| N | C4 | C5 | C9 | 123.5° | 120.1° |
| N | C4 | C5 | H4 | 116.8° | 120.0° |
| N | C4 | C9 | H4 | 116.9° | 120.0° |
| N | C4 | C5 | C6 | 177.3° | 180.0° |
| N | C4 | C5 | H51 | 57.4° | 59.8° |
| N | C4 | C5 | H52 | 52.1° | 60.1° |
| N | C4 | C9 | C8 | 177.8° | 180.0° |
| N | C4 | C9 | H91 | 52.5° | 60.0° |
| N | C4 | C9 | H92 | 57.0° | 59.9° |
| HN | N | C4 | C5 | 59.3° | 36.1° |
| HN | N | C4 | C9 | 178.8° | 156.2° |
| HN | N | C4 | H4 | 59.2° | 83.8° |
| C5 | C4 | C9 | H4 | 118.8° | 119.9° |
| C4 | C5 | C6 | H51 | 125.3° | 120.1° |
| C4 | C5 | C6 | H52 | 125.2° | 119.9° |
| C4 | C5 | H51 | H52 | 118.6° | 119.9° |
| C4 | C5 | C6 | C7 | 62.2° | 59.9° |
| C4 | C5 | C6 | H61 | 172.5° | 60.1° |
| C4 | C5 | C6 | H62 | 63.1° | 180.0° |
| C5 | C4 | C9 | C8 | 58.0° | 59.9° |
| C5 | C4 | C9 | H91 | 176.7° | 60.1° |
| C5 | C4 | C9 | H92 | 67.2° | 180.0° |
| C9 | C4 | C5 | C6 | 59.2° | 59.9° |
| C9 | C4 | C5 | H51 | 66.1° | 180.0° |
| C9 | C4 | C5 | H52 | 175.5° | 60.1° |
| C4 | C9 | C8 | C7 | 57.6° | 59.9° |
| C4 | C9 | C8 | H91 | 125.2° | 120.0° |
| C4 | C9 | C8 | H92 | 125.2° | 120.1° |
| C4 | C9 | C8 | H81 | 177.1° | 60.0° |
| C4 | C9 | C8 | H82 | 67.7° | 180.0° |
| C4 | C9 | H91 | H92 | 117.2° | 120.0° |
| H4 | C4 | C5 | C6 | 60.5° | 60.0° |
| H4 | C4 | C5 | H51 | 174.2° | 60.1° |
| H4 | C4 | C5 | H52 | 64.8° | 180.0° |
| H4 | C4 | C9 | C8 | 60.8° | 60.0° |
| H4 | C4 | C9 | H91 | 64.4° | 180.0° |
| H4 | C4 | C9 | H92 | 173.9° | 60.1° |
| C6 | C5 | H51 | H52 | 118.7° | 120.0° |
| C5 | C6 | C7 | H61 | 125.2° | 120.0° |
| C5 | C6 | C7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 117.1° | 119.9° |
| C5 | C6 | C7 | C8 | 59.8° | 60.0° |
| C5 | C6 | C7 | H71 | 65.4° | 180.0° |
| C5 | C6 | C7 | H72 | 175.0° | 60.1° |
| H51 | C5 | C6 | C7 | 63.0° | 180.0° |
| H51 | C5 | C6 | H61 | 62.2° | 60.0° |
| H51 | C5 | C6 | H62 | 171.7° | 59.9° |
| H52 | C5 | C6 | C7 | 172.5° | 60.0° |
| H52 | C5 | C6 | H61 | 47.2° | 180.0° |
| H52 | C5 | C6 | H62 | 62.2° | 60.1° |
| C7 | C6 | H61 | H62 | 117.2° | 120.1° |
| C6 | C7 | C8 | H71 | 125.2° | 120.0° |
| C6 | C7 | C8 | H72 | 125.2° | 120.0° |
| C6 | C7 | H71 | H72 | 118.8° | 120.0° |
| C6 | C7 | C8 | C9 | 56.0° | 59.9° |
| C6 | C7 | C8 | H81 | 178.7° | 60.0° |
| C6 | C7 | C8 | H82 | 69.2° | 180.0° |
| H61 | C6 | C7 | C8 | 175.0° | 60.0° |
| H61 | C6 | C7 | H71 | 59.8° | 60.1° |
| H61 | C6 | C7 | H72 | 49.7° | 180.0° |
| H62 | C6 | C7 | C8 | 65.5° | 180.0° |
| H62 | C6 | C7 | H71 | 169.3° | 60.0° |
| H62 | C6 | C7 | H72 | 59.8° | 59.9° |
| C8 | C7 | H71 | H72 | 118.8° | 120.0° |
| C7 | C8 | C9 | H81 | 125.3° | 119.9° |
| C7 | C8 | C9 | H82 | 125.3° | 120.0° |
| C7 | C8 | H81 | H82 | 117.4° | 120.0° |
| C7 | C8 | C9 | H91 | 177.2° | 60.1° |
| C7 | C8 | C9 | H92 | 67.6° | 180.0° |
| H71 | C7 | C8 | C9 | 69.2° | 180.0° |
| H71 | C7 | C8 | H81 | 56.1° | 60.1° |
| H71 | C7 | C8 | H82 | 165.6° | 59.9° |
| H72 | C7 | C8 | C9 | 178.7° | 60.1° |
| H72 | C7 | C8 | H81 | 53.5° | 180.0° |
| H72 | C7 | C8 | H82 | 56.0° | 60.0° |
| C9 | C8 | H81 | H82 | 117.3° | 120.1° |
| C8 | C9 | H91 | H92 | 117.3° | 119.9° |
| H81 | C8 | C9 | H91 | 51.9° | 180.0° |
| H81 | C8 | C9 | H92 | 57.6° | 60.1° |
| H82 | C8 | C9 | H91 | 57.6° | 59.9° |
| H82 | C8 | C9 | H92 | 167.1° | 59.9° |
