SOX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C7 | doub | 1.21Å | 1.21Å | |
| C7 | N4 | sing | 1.36Å | 1.40Å | |
| C7 | C6 | sing | 1.54Å | 1.51Å | |
| N4 | C3 | sing | 1.46Å | 1.43Å | |
| N4 | C5 | sing | 1.47Å | 1.45Å | |
| C3 | C11 | sing | 1.49Å | 1.54Å | |
| C3 | C2 | sing | 1.54Å | 1.55Å | |
| C3 | H3 | sing | 1.10Å | 1.11Å | |
| C11 | O13 | doub | 1.22Å | 1.19Å | |
| C11 | O12 | sing | 1.36Å | 1.36Å | |
| O12 | H12 | sing | 0.98Å | 0.95Å | |
| C2 | C10 | sing | 1.54Å | 1.55Å | |
| C2 | C9 | sing | 1.53Å | 1.54Å | |
| C2 | S1 | sing | 1.80Å | 1.83Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| C9 | H9C1 | sing | 1.09Å | 1.11Å | |
| C9 | H9C2 | sing | 1.09Å | 1.12Å | |
| C9 | H9C3 | sing | 1.09Å | 1.12Å | |
| S1 | C5 | sing | 1.75Å | 1.81Å | |
| S1 | O5 | sing | 1.62Å | 1.48Å | |
| S1 | HS | sing | 1.35Å | 1.30Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | N14 | sing | 1.47Å | 1.44Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| N14 | C15 | sing | 1.38Å | 1.35Å | |
| N14 | H14 | sing | 1.01Å | 1.02Å | |
| C15 | O16 | doub | 1.23Å | 1.23Å | |
| C15 | C17 | sing | 1.52Å | 1.53Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C17 | H171 | sing | 1.10Å | 1.11Å | |
| C17 | H172 | sing | 1.10Å | 1.12Å | |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.99Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C7 | N4 | 132.2° | 132.8° |
| O8 | C7 | C6 | 134.8° | 135.8° |
| N4 | C7 | C6 | 92.8° | 91.1° |
| C7 | N4 | C3 | 131.8° | 126.2° |
| C7 | N4 | C5 | 91.6° | 95.3° |
| C7 | C6 | C5 | 84.0° | 86.2° |
| C7 | C6 | N14 | 112.4° | 115.2° |
| C7 | C6 | H6 | 112.5° | 113.2° |
| C3 | N4 | C5 | 125.0° | 122.9° |
| N4 | C3 | C11 | 113.3° | 107.2° |
| N4 | C3 | C2 | 103.0° | 106.8° |
| N4 | C3 | H3 | 108.8° | 107.8° |
| N4 | C5 | S1 | 96.2° | 98.3° |
| N4 | C5 | C6 | 89.8° | 87.4° |
| N4 | C5 | H5 | 113.8° | 112.2° |
| C11 | C3 | C2 | 113.8° | 116.1° |
| C11 | C3 | H3 | 108.8° | 107.5° |
| C3 | C11 | O13 | 125.0° | 125.0° |
| C3 | C11 | O12 | 109.2° | 110.7° |
| C2 | C3 | H3 | 108.8° | 111.1° |
| C3 | C2 | C10 | 114.6° | 113.9° |
| C3 | C2 | C9 | 113.1° | 112.2° |
| C3 | C2 | S1 | 104.3° | 102.1° |
| O13 | C11 | O12 | 125.8° | 124.3° |
| C11 | O12 | H12 | 109.2° | 111.9° |
| C10 | C2 | C9 | 106.3° | 109.5° |
| C10 | C2 | S1 | 110.0° | 107.4° |
| C2 | C10 | H101 | 114.6° | 110.6° |
| C2 | C10 | H102 | 110.3° | 110.6° |
| C2 | C10 | H103 | 110.3° | 110.5° |
| C9 | C2 | S1 | 108.4° | 111.5° |
| C2 | C9 | H9C1 | 113.1° | 110.6° |
| C2 | C9 | H9C2 | 110.9° | 110.6° |
| C2 | C9 | H9C3 | 110.9° | 110.5° |
| C2 | S1 | C5 | 92.9° | 99.3° |
| C2 | S1 | O5 | 111.6° | 102.0° |
| C2 | S1 | HS | 115.7° | 117.9° |
| H101 | C10 | H102 | 110.3° | 108.4° |
| H101 | C10 | H103 | 110.3° | 108.4° |
| H102 | C10 | H103 | 100.0° | 108.4° |
| H9C1 | C9 | H9C2 | 110.9° | 108.4° |
| H9C1 | C9 | H9C3 | 110.9° | 108.3° |
| H9C2 | C9 | H9C3 | 99.4° | 108.4° |
| C5 | S1 | O5 | 100.7° | 102.0° |
| C5 | S1 | HS | 124.8° | 118.7° |
| S1 | C5 | C6 | 124.2° | 123.4° |
| S1 | C5 | H5 | 113.8° | 113.6° |
| O5 | S1 | HS | 109.5° | 114.2° |
| S1 | O5 | HO5 | 111.6° | 115.4° |
| C6 | C5 | H5 | 113.9° | 115.8° |
| C5 | C6 | N14 | 120.0° | 117.5° |
| C5 | C6 | H6 | 112.5° | 114.6° |
| N14 | C6 | H6 | 112.5° | 108.9° |
| C6 | N14 | C15 | 123.3° | 122.3° |
| C6 | N14 | H14 | 118.4° | 118.8° |
| C15 | N14 | H14 | 118.3° | 118.9° |
| N14 | C15 | O16 | 130.1° | 125.4° |
| N14 | C15 | C17 | 113.6° | 111.1° |
| O16 | C15 | C17 | 116.3° | 123.5° |
| C15 | C17 | C18 | 109.5° | 113.3° |
| C15 | C17 | H171 | 112.2° | 108.8° |
| C15 | C17 | H172 | 112.2° | 108.7° |
| C18 | C17 | H171 | 112.2° | 109.6° |
| C18 | C17 | H172 | 112.2° | 109.7° |
| C17 | C18 | C19 | 122.2° | 119.4° |
| C17 | C18 | C23 | 118.6° | 119.5° |
| H171 | C17 | H172 | 98.2° | 106.6° |
| C19 | C18 | C23 | 119.1° | 121.1° |
| C18 | C19 | C20 | 120.1° | 119.5° |
| C18 | C19 | H19 | 119.9° | 121.0° |
| C18 | C23 | C22 | 122.1° | 119.4° |
| C18 | C23 | H23 | 118.9° | 121.0° |
| C20 | C19 | H19 | 120.0° | 119.5° |
| C19 | C20 | C21 | 119.9° | 120.0° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C21 | C20 | H20 | 120.1° | 120.0° |
| C20 | C21 | C22 | 120.6° | 120.0° |
| C20 | C21 | H21 | 119.7° | 120.0° |
| C22 | C21 | H21 | 119.7° | 120.0° |
| C21 | C22 | C23 | 118.0° | 120.0° |
| C21 | C22 | H22 | 121.0° | 120.0° |
| C23 | C22 | H22 | 121.0° | 120.0° |
| C22 | C23 | H23 | 118.9° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C7 | N4 | C6 | 175.9° | 173.9° |
| O8 | C7 | N4 | C3 | 22.7° | 34.7° |
| O8 | C7 | N4 | C5 | 165.3° | 172.7° |
| O8 | C7 | C6 | C5 | 165.7° | 172.5° |
| O8 | C7 | C6 | N14 | 45.8° | 53.7° |
| O8 | C7 | C6 | H6 | 82.4° | 72.4° |
| C7 | N4 | C3 | C5 | 132.3° | 127.5° |
| C7 | N4 | C3 | C11 | 110.8° | 103.9° |
| C7 | N4 | C3 | C2 | 125.7° | 131.0° |
| C7 | N4 | C3 | H3 | 10.3° | 11.6° |
| C7 | N4 | C5 | S1 | 114.1° | 122.2° |
| N4 | C7 | C6 | C5 | 9.9° | 1.2° |
| C7 | N4 | C5 | H5 | 126.5° | 118.1° |
| N4 | C7 | C6 | N14 | 129.9° | 119.9° |
| N4 | C7 | C6 | H6 | 101.9° | 114.0° |
| C6 | C7 | N4 | C3 | 153.2° | 139.2° |
| C7 | C6 | C5 | S1 | 87.7° | 97.2° |
| C7 | C6 | C5 | N14 | 112.4° | 116.5° |
| C7 | C6 | C5 | H6 | 111.9° | 113.7° |
| C7 | C6 | C5 | H5 | 125.7° | 114.6° |
| C7 | C6 | N14 | H6 | 128.2° | 128.3° |
| C7 | C6 | N14 | C15 | 128.3° | 171.6° |
| C7 | C6 | N14 | H14 | 51.7° | 8.1° |
| N4 | C3 | C11 | C2 | 117.3° | 119.3° |
| N4 | C3 | C11 | H3 | 121.2° | 115.7° |
| N4 | C3 | C2 | H3 | 115.4° | 117.3° |
| N4 | C3 | C11 | O13 | 2.2° | 4.3° |
| N4 | C3 | C11 | O12 | 176.1° | 175.6° |
| N4 | C3 | C2 | C10 | 96.9° | 92.9° |
| N4 | C3 | C2 | C9 | 141.1° | 142.0° |
| N4 | C3 | C2 | S1 | 23.5° | 22.5° |
| C3 | N4 | C5 | S1 | 32.4° | 17.8° |
| C3 | N4 | C5 | C6 | 156.8° | 141.2° |
| C3 | N4 | C5 | H5 | 87.0° | 101.9° |
| C5 | N4 | C3 | C11 | 116.9° | 128.6° |
| C5 | N4 | C3 | C2 | 6.5° | 3.5° |
| C5 | N4 | C3 | H3 | 121.9° | 115.9° |
| N4 | C5 | S1 | C2 | 36.9° | 27.4° |
| N4 | C5 | S1 | C6 | 94.0° | 92.4° |
| N4 | C5 | S1 | H5 | 119.5° | 118.7° |
| N4 | C5 | S1 | O5 | 75.7° | 77.1° |
| N4 | C5 | S1 | HS | 161.3° | 156.6° |
| N4 | C5 | C6 | H5 | 116.1° | 113.5° |
| N4 | C5 | C6 | N14 | 122.0° | 117.6° |
| N4 | C5 | C6 | H6 | 102.3° | 112.7° |
| C11 | C3 | C2 | H3 | 121.6° | 123.2° |
| C3 | C11 | O13 | O12 | 178.0° | 179.8° |
| C3 | C11 | O12 | H12 | 180.0° | 179.9° |
| C11 | C3 | C2 | C10 | 26.1° | 26.6° |
| C11 | C3 | C2 | C9 | 95.9° | 98.5° |
| C11 | C3 | C2 | S1 | 146.5° | 142.0° |
| C2 | C3 | C11 | O13 | 119.5° | 115.0° |
| C2 | C3 | C11 | O12 | 58.8° | 65.2° |
| C3 | C2 | C10 | C9 | 125.6° | 126.5° |
| C3 | C2 | C10 | S1 | 117.2° | 112.3° |
| C3 | C2 | C9 | S1 | 115.2° | 113.9° |
| C3 | C2 | C10 | H101 | 180.0° | 41.4° |
| C3 | C2 | C10 | H102 | 54.8° | 161.4° |
| C3 | C2 | C10 | H103 | 54.8° | 78.6° |
| C3 | C2 | C9 | H9C1 | 180.0° | 123.7° |
| C3 | C2 | C9 | H9C2 | 54.7° | 3.6° |
| C3 | C2 | C9 | H9C3 | 54.7° | 116.4° |
| C3 | C2 | S1 | C5 | 37.8° | 31.0° |
| C3 | C2 | S1 | O5 | 64.9° | 73.5° |
| C3 | C2 | S1 | HS | 169.0° | 160.6° |
| H3 | C3 | C11 | O13 | 118.9° | 120.0° |
| H3 | C3 | C11 | O12 | 62.8° | 59.9° |
| H3 | C3 | C2 | C10 | 147.7° | 149.8° |
| H3 | C3 | C2 | C9 | 25.7° | 24.7° |
| H3 | C3 | C2 | S1 | 91.9° | 94.8° |
| O13 | C11 | O12 | H12 | 1.7° | 0.0° |
| C10 | C2 | C9 | S1 | 118.2° | 118.7° |
| C2 | C10 | H101 | H102 | 125.2° | 121.3° |
| C2 | C10 | H101 | H103 | 125.3° | 121.3° |
| C2 | C10 | H102 | H103 | 116.2° | 121.3° |
| C10 | C2 | C9 | H9C1 | 53.4° | 108.9° |
| C10 | C2 | C9 | H9C2 | 71.9° | 131.1° |
| C10 | C2 | C9 | H9C3 | 178.7° | 11.1° |
| C10 | C2 | S1 | C5 | 85.6° | 89.1° |
| C10 | C2 | S1 | O5 | 171.7° | 166.4° |
| C10 | C2 | S1 | HS | 45.6° | 40.5° |
| C9 | C2 | C10 | H101 | 54.4° | 167.9° |
| C9 | C2 | C10 | H102 | 179.6° | 72.1° |
| C9 | C2 | C10 | H103 | 70.9° | 47.9° |
| C2 | C9 | H9C1 | H9C2 | 125.3° | 121.3° |
| C2 | C9 | H9C1 | H9C3 | 125.3° | 121.3° |
| C2 | C9 | H9C2 | H9C3 | 116.7° | 121.3° |
| C9 | C2 | S1 | C5 | 158.6° | 151.0° |
| C9 | C2 | S1 | O5 | 55.9° | 46.5° |
| C9 | C2 | S1 | HS | 70.2° | 79.4° |
| S1 | C2 | C10 | H101 | 62.8° | 70.9° |
| S1 | C2 | C10 | H102 | 62.4° | 49.1° |
| S1 | C2 | C10 | H103 | 171.9° | 169.1° |
| S1 | C2 | C9 | H9C1 | 64.8° | 9.8° |
| S1 | C2 | C9 | H9C2 | 169.9° | 110.2° |
| S1 | C2 | C9 | H9C3 | 60.5° | 129.8° |
| C2 | S1 | C5 | O5 | 112.6° | 104.5° |
| C2 | S1 | C5 | HS | 124.4° | 129.1° |
| C2 | S1 | O5 | HS | 129.5° | 128.3° |
| C2 | S1 | C5 | C6 | 130.9° | 119.8° |
| C2 | S1 | C5 | H5 | 82.5° | 91.3° |
| C2 | S1 | O5 | HO5 | 180.0° | 11.9° |
| H101 | C10 | H102 | H103 | 116.2° | 117.4° |
| H9C1 | C9 | H9C2 | H9C3 | 116.8° | 117.4° |
| C5 | S1 | O5 | HS | 133.1° | 129.3° |
| S1 | C5 | C6 | H5 | 146.5° | 148.3° |
| S1 | C5 | C6 | N14 | 24.7° | 19.3° |
| S1 | C5 | C6 | H6 | 160.4° | 149.1° |
| C5 | S1 | O5 | HO5 | 82.5° | 114.3° |
| O5 | S1 | C5 | C6 | 18.3° | 15.3° |
| O5 | S1 | C5 | H5 | 164.9° | 164.2° |
| HS | S1 | C5 | C6 | 104.7° | 111.1° |
| HS | S1 | C5 | H5 | 41.8° | 37.8° |
| HS | S1 | O5 | HO5 | 50.6° | 116.4° |
| C5 | C6 | N14 | H6 | 135.7° | 132.4° |
| C5 | C6 | N14 | C15 | 135.6° | 72.3° |
| C5 | C6 | N14 | H14 | 44.4° | 107.4° |
| H5 | C5 | C6 | N14 | 121.9° | 128.9° |
| H5 | C5 | C6 | H6 | 13.9° | 0.8° |
| C6 | N14 | C15 | H14 | 180.0° | 179.7° |
| C6 | N14 | C15 | O16 | 2.0° | 0.1° |
| C6 | N14 | C15 | C17 | 179.6° | 179.8° |
| H6 | C6 | N14 | C15 | 0.1° | 60.1° |
| H6 | C6 | N14 | H14 | 179.9° | 120.2° |
| N14 | C15 | O16 | C17 | 178.4° | 179.6° |
| N14 | C15 | C17 | C18 | 128.7° | 120.3° |
| N14 | C15 | C17 | H171 | 3.4° | 1.8° |
| N14 | C15 | C17 | H172 | 106.1° | 117.5° |
| H14 | N14 | C15 | O16 | 178.0° | 179.8° |
| H14 | N14 | C15 | C17 | 0.5° | 0.5° |
| O16 | C15 | C17 | C18 | 50.0° | 60.0° |
| O16 | C15 | C17 | H171 | 175.3° | 177.8° |
| O16 | C15 | C17 | H172 | 75.3° | 62.2° |
| C15 | C17 | C18 | H171 | 125.3° | 121.7° |
| C15 | C17 | C18 | H172 | 125.2° | 121.6° |
| C15 | C17 | H171 | H172 | 118.1° | 117.0° |
| C15 | C17 | C18 | C19 | 99.0° | 90.0° |
| C15 | C17 | C18 | C23 | 84.4° | 90.0° |
| C18 | C17 | H171 | H172 | 118.2° | 118.6° |
| C17 | C18 | C19 | C23 | 176.6° | 180.0° |
| C17 | C18 | C19 | C20 | 173.9° | 180.0° |
| C17 | C18 | C19 | H19 | 6.1° | 0.0° |
| C17 | C18 | C23 | C22 | 177.3° | 180.0° |
| C17 | C18 | C23 | H23 | 2.7° | 0.1° |
| H171 | C17 | C18 | C19 | 135.8° | 31.7° |
| H171 | C17 | C18 | C23 | 40.9° | 148.3° |
| H172 | C17 | C18 | C19 | 26.3° | 148.4° |
| H172 | C17 | C18 | C23 | 150.4° | 31.6° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 4.2° | 0.0° |
| C18 | C19 | C20 | H20 | 175.8° | 180.0° |
| C19 | C18 | C23 | C22 | 0.6° | 0.0° |
| C19 | C18 | C23 | H23 | 179.4° | 180.0° |
| C23 | C18 | C19 | C20 | 2.7° | 0.0° |
| C23 | C18 | C19 | H19 | 177.3° | 180.0° |
| C18 | C23 | C22 | C21 | 2.4° | 0.0° |
| C18 | C23 | C22 | H23 | 180.0° | 180.0° |
| C18 | C23 | C22 | H22 | 177.6° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 2.3° | 0.0° |
| C19 | C20 | C21 | H21 | 177.7° | 180.0° |
| H19 | C19 | C20 | C21 | 175.8° | 180.0° |
| H19 | C19 | C20 | H20 | 4.2° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.9° | 0.0° |
| C20 | C21 | C22 | H22 | 179.1° | 180.0° |
| H20 | C20 | C21 | C22 | 177.7° | 180.0° |
| H20 | C20 | C21 | H21 | 2.3° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | H23 | 177.6° | 179.9° |
| H21 | C21 | C22 | C23 | 179.1° | 180.0° |
| H21 | C21 | C22 | H22 | 0.9° | 0.1° |
| H22 | C22 | C23 | H23 | 2.4° | 0.0° |
