S3O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C01 | C06 | sing | 1.53Å | 1.52Å | |
| C02 | N03 | sing | 1.47Å | 1.45Å | |
| C19 | C13 | sing | 1.51Å | 1.52Å | |
| C18 | C14 | sing | 1.51Å | 1.51Å | |
| C06 | C05 | sing | 1.50Å | 1.50Å | |
| N03 | C04 | sing | 1.39Å | 1.38Å | |
| C13 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| C05 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.48Å | |
| C11 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | N09 | doub | 1.33Å | 1.34Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| N09 | C08 | sing | 1.32Å | 1.35Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | N12 | sing | 1.39Å | 1.41Å | |
| N12 | C20 | sing | 1.35Å | 1.39Å | |
| C20 | O22 | doub | 1.21Å | 1.23Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| N12 | H5 | sing | 0.97Å | 1.00Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C01 | H18 | sing | 1.09Å | 1.10Å | |
| C02 | H19 | sing | 1.09Å | 1.10Å | |
| N03 | H20 | sing | 0.97Å | 1.00Å | |
| C06 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 117.7° | 109.0° |
| C01 | C02 | N03 | 118.4° | 107.9° |
| C02 | C01 | H1 | 107.4° | 109.5° |
| C01 | C02 | H2 | 107.2° | 109.8° |
| C02 | C01 | H18 | 107.4° | 109.5° |
| C01 | C02 | H19 | 107.2° | 109.8° |
| C01 | C06 | C05 | 116.0° | 110.4° |
| C06 | C01 | H1 | 107.4° | 109.6° |
| C01 | C06 | H3 | 107.8° | 109.3° |
| C06 | C01 | H18 | 107.4° | 109.5° |
| C01 | C06 | H21 | 107.8° | 109.3° |
| C02 | N03 | C04 | 122.8° | 118.8° |
| N03 | C02 | H2 | 107.2° | 109.7° |
| N03 | C02 | H19 | 107.2° | 109.8° |
| C02 | N03 | H20 | 106.0° | 120.6° |
| C19 | C13 | C14 | 121.4° | 120.1° |
| C19 | C13 | C11 | 119.4° | 120.0° |
| C13 | C19 | H12 | 109.5° | 109.5° |
| C13 | C19 | H13 | 109.5° | 109.5° |
| C13 | C19 | H14 | 109.5° | 109.5° |
| C18 | C14 | C13 | 123.8° | 119.9° |
| C18 | C14 | C15 | 117.0° | 119.9° |
| C14 | C18 | H9 | 109.5° | 109.5° |
| C14 | C18 | H10 | 109.5° | 109.5° |
| C14 | C18 | H11 | 109.4° | 109.5° |
| C06 | C05 | C04 | 122.0° | 121.5° |
| C06 | C05 | C10 | 119.8° | 119.7° |
| C05 | C06 | H3 | 107.9° | 109.3° |
| C05 | C06 | H21 | 107.8° | 109.3° |
| N03 | C04 | C05 | 121.5° | 121.1° |
| N03 | C04 | C07 | 118.6° | 120.0° |
| C04 | N03 | H20 | 106.0° | 120.6° |
| C14 | C13 | C11 | 119.2° | 119.9° |
| C13 | C14 | C15 | 119.2° | 120.1° |
| C13 | C11 | C10 | 124.1° | 120.2° |
| C13 | C11 | C17 | 119.2° | 119.7° |
| C14 | C15 | C16 | 121.5° | 120.3° |
| C14 | C15 | H6 | 119.2° | 119.9° |
| C04 | C05 | C10 | 118.2° | 118.9° |
| C05 | C04 | C07 | 119.8° | 118.9° |
| C05 | C10 | C11 | 125.3° | 119.7° |
| C05 | C10 | N09 | 121.0° | 120.7° |
| C04 | C07 | C08 | 118.1° | 119.0° |
| C04 | C07 | H4 | 120.9° | 120.5° |
| C10 | C11 | C17 | 116.6° | 120.1° |
| C11 | C10 | N09 | 113.7° | 119.6° |
| C11 | C17 | C16 | 121.2° | 119.9° |
| C11 | C17 | H8 | 119.4° | 120.0° |
| C10 | N09 | C08 | 121.3° | 121.8° |
| C15 | C16 | C17 | 119.7° | 120.1° |
| C16 | C15 | H6 | 119.3° | 119.9° |
| C15 | C16 | H7 | 120.2° | 119.9° |
| C07 | C08 | N09 | 121.5° | 120.7° |
| C07 | C08 | N12 | 119.2° | 119.6° |
| C08 | C07 | H4 | 120.9° | 120.5° |
| N09 | C08 | N12 | 119.3° | 119.7° |
| C17 | C16 | H7 | 120.2° | 120.0° |
| C16 | C17 | H8 | 119.4° | 120.0° |
| C08 | N12 | C20 | 122.1° | 120.0° |
| C08 | N12 | H5 | 119.0° | 120.1° |
| N12 | C20 | O22 | 127.3° | 120.0° |
| N12 | C20 | C21 | 111.9° | 120.1° |
| C20 | N12 | H5 | 119.0° | 119.9° |
| O22 | C20 | C21 | 120.7° | 120.0° |
| C20 | C21 | H15 | 109.5° | 109.5° |
| C20 | C21 | H16 | 109.5° | 109.5° |
| C20 | C21 | H17 | 109.5° | 109.5° |
| H1 | C01 | H18 | 109.5° | 109.6° |
| H2 | C02 | H19 | 109.5° | 109.8° |
| H3 | C06 | H21 | 109.4° | 109.2° |
| H9 | C18 | H10 | 109.4° | 109.5° |
| H9 | C18 | H11 | 109.5° | 109.5° |
| H10 | C18 | H11 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.4° | 109.5° |
| H12 | C19 | H14 | 109.4° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.5° | 109.4° |
| H15 | C21 | H17 | 109.5° | 109.4° |
| H16 | C21 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | H1 | 121.2° | 119.8° |
| C02 | C01 | C06 | H18 | 121.2° | 119.8° |
| C01 | C02 | N03 | H2 | 121.3° | 119.6° |
| C01 | C02 | N03 | H19 | 121.3° | 119.6° |
| C02 | C01 | C06 | C05 | 14.5° | 51.1° |
| C01 | C02 | N03 | C04 | 3.4° | 44.6° |
| C02 | C01 | H1 | H18 | 116.3° | 120.2° |
| C01 | C02 | H2 | H19 | 115.9° | 120.8° |
| C02 | C01 | C06 | H3 | 106.5° | 171.3° |
| C01 | C02 | N03 | H20 | 118.5° | 135.3° |
| C02 | C01 | C06 | H21 | 135.4° | 69.2° |
| C06 | C01 | C02 | N03 | 12.2° | 63.1° |
| C01 | C06 | C05 | H3 | 120.9° | 120.3° |
| C01 | C06 | C05 | H21 | 121.0° | 120.3° |
| C01 | C06 | C05 | C04 | 8.7° | 20.5° |
| C01 | C06 | C05 | C10 | 171.1° | 159.8° |
| C06 | C01 | H1 | H18 | 116.2° | 120.3° |
| C06 | C01 | C02 | H2 | 133.5° | 56.5° |
| C01 | C06 | H3 | H21 | 117.0° | 119.5° |
| C06 | C01 | C02 | H19 | 109.0° | 177.3° |
| C02 | N03 | C04 | H20 | 121.8° | 180.0° |
| C02 | N03 | C04 | C05 | 3.1° | 13.6° |
| C02 | N03 | C04 | C07 | 177.4° | 166.4° |
| N03 | C02 | C01 | H1 | 133.4° | 56.8° |
| N03 | C02 | H2 | H19 | 116.0° | 120.7° |
| N03 | C02 | C01 | H18 | 108.9° | 177.1° |
| C19 | C13 | C14 | C18 | 0.3° | 0.0° |
| C19 | C13 | C14 | C11 | 179.2° | 180.0° |
| C19 | C13 | C14 | C15 | 179.9° | 180.0° |
| C19 | C13 | C11 | C10 | 0.9° | 0.0° |
| C19 | C13 | C11 | C17 | 179.9° | 179.7° |
| C13 | C19 | H12 | H13 | 120.0° | 120.0° |
| C13 | C19 | H12 | H14 | 120.0° | 120.0° |
| C13 | C19 | H13 | H14 | 120.0° | 120.0° |
| C18 | C14 | C13 | C15 | 179.7° | 180.0° |
| C18 | C14 | C13 | C11 | 179.5° | 180.0° |
| C18 | C14 | C15 | C16 | 179.9° | 180.0° |
| C18 | C14 | C15 | H6 | 0.1° | 0.0° |
| C14 | C18 | H9 | H10 | 120.0° | 120.0° |
| C14 | C18 | H9 | H11 | 120.0° | 120.0° |
| C14 | C18 | H10 | H11 | 120.0° | 120.0° |
| C06 | C05 | C04 | N03 | 0.2° | 0.5° |
| C06 | C05 | C04 | C10 | 179.8° | 179.7° |
| C06 | C05 | C04 | C07 | 179.7° | 179.5° |
| C06 | C05 | C10 | C11 | 0.6° | 0.5° |
| C06 | C05 | C10 | N09 | 179.6° | 179.6° |
| C05 | C06 | C01 | H1 | 135.7° | 68.7° |
| C05 | C06 | H3 | H21 | 117.0° | 119.5° |
| C05 | C06 | C01 | H18 | 106.7° | 170.9° |
| N03 | C04 | C05 | C07 | 179.5° | 180.0° |
| N03 | C04 | C05 | C10 | 180.0° | 179.8° |
| N03 | C04 | C07 | C08 | 179.4° | 179.8° |
| C04 | N03 | C02 | H2 | 124.6° | 75.0° |
| N03 | C04 | C07 | H4 | 0.6° | 0.1° |
| C04 | N03 | C02 | H19 | 117.9° | 164.3° |
| C14 | C13 | C11 | C10 | 180.0° | 180.0° |
| C14 | C13 | C11 | C17 | 0.9° | 0.3° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H6 | 179.8° | 180.0° |
| C13 | C14 | C18 | H9 | 90.2° | 90.0° |
| C13 | C14 | C18 | H10 | 149.8° | 150.0° |
| C13 | C14 | C18 | H11 | 29.8° | 30.0° |
| C14 | C13 | C19 | H12 | 90.4° | 85.2° |
| C14 | C13 | C19 | H13 | 149.6° | 154.9° |
| C14 | C13 | C19 | H14 | 29.5° | 34.8° |
| C11 | C13 | C14 | C15 | 0.8° | 0.0° |
| C13 | C11 | C10 | C05 | 74.9° | 127.6° |
| C13 | C11 | C10 | C17 | 179.1° | 179.7° |
| C13 | C11 | C10 | N09 | 106.0° | 52.3° |
| C13 | C11 | C17 | C16 | 0.5° | 0.5° |
| C13 | C11 | C17 | H8 | 179.5° | 179.7° |
| C11 | C13 | C19 | H12 | 90.4° | 94.8° |
| C11 | C13 | C19 | H13 | 29.6° | 25.1° |
| C11 | C13 | C19 | H14 | 149.6° | 145.2° |
| C14 | C15 | C16 | H6 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.3° |
| C14 | C15 | C16 | H7 | 179.8° | 180.0° |
| C15 | C14 | C18 | H9 | 90.1° | 90.0° |
| C15 | C14 | C18 | H10 | 29.9° | 30.0° |
| C15 | C14 | C18 | H11 | 149.9° | 150.0° |
| C04 | C05 | C10 | C11 | 179.1° | 179.8° |
| C04 | C05 | C10 | N09 | 0.2° | 0.1° |
| C05 | C04 | C07 | C08 | 1.0° | 0.1° |
| C04 | C05 | C06 | H3 | 112.3° | 140.8° |
| C05 | C04 | C07 | H4 | 179.0° | 179.9° |
| C05 | C04 | N03 | H20 | 124.9° | 166.4° |
| C04 | C05 | C06 | H21 | 129.6° | 99.8° |
| C10 | C05 | C04 | C07 | 0.5° | 0.2° |
| C05 | C10 | C11 | N09 | 179.0° | 179.9° |
| C05 | C10 | C11 | C17 | 106.0° | 52.1° |
| C05 | C10 | N09 | C08 | 0.3° | 0.0° |
| C10 | C05 | C06 | H3 | 68.0° | 39.5° |
| C10 | C05 | C06 | H21 | 50.1° | 79.9° |
| C04 | C07 | C08 | H4 | 180.0° | 179.9° |
| C04 | C07 | C08 | N09 | 0.9° | 0.0° |
| C04 | C07 | C08 | N12 | 179.9° | 180.0° |
| C07 | C04 | N03 | H20 | 55.5° | 13.6° |
| C11 | C10 | N09 | C08 | 179.4° | 179.9° |
| C10 | C11 | C17 | C16 | 179.6° | 179.7° |
| C10 | C11 | C17 | H8 | 0.4° | 0.0° |
| C17 | C11 | C10 | N09 | 73.0° | 128.0° |
| C11 | C17 | C16 | C15 | 0.1° | 0.6° |
| C11 | C17 | C16 | H8 | 180.0° | 179.7° |
| C11 | C17 | C16 | H7 | 179.9° | 179.7° |
| C10 | N09 | C08 | C07 | 0.3° | 0.1° |
| C10 | N09 | C08 | N12 | 179.3° | 179.9° |
| C15 | C16 | C17 | H7 | 180.0° | 179.7° |
| C15 | C16 | C17 | H8 | 179.9° | 179.7° |
| C07 | C08 | N09 | N12 | 179.0° | 180.0° |
| C07 | C08 | N12 | C20 | 174.7° | 174.9° |
| C07 | C08 | N12 | H5 | 5.3° | 5.1° |
| N09 | C08 | N12 | C20 | 6.3° | 5.1° |
| N09 | C08 | C07 | H4 | 179.1° | 179.9° |
| N09 | C08 | N12 | H5 | 173.7° | 174.9° |
| C17 | C16 | C15 | H6 | 179.8° | 179.7° |
| C08 | N12 | C20 | H5 | 180.0° | 180.0° |
| C08 | N12 | C20 | O22 | 0.8° | 5.4° |
| C08 | N12 | C20 | C21 | 179.8° | 174.6° |
| N12 | C08 | C07 | H4 | 0.1° | 0.0° |
| N12 | C20 | O22 | C21 | 178.9° | 180.0° |
| N12 | C20 | C21 | H15 | 179.1° | 0.0° |
| N12 | C20 | C21 | H16 | 59.1° | 120.0° |
| N12 | C20 | C21 | H17 | 60.9° | 120.0° |
| O22 | C20 | N12 | H5 | 179.2° | 174.6° |
| O22 | C20 | C21 | H15 | 0.0° | 180.0° |
| O22 | C20 | C21 | H16 | 120.0° | 60.0° |
| O22 | C20 | C21 | H17 | 120.0° | 60.0° |
| C21 | C20 | N12 | H5 | 0.2° | 5.4° |
| C20 | C21 | H15 | H16 | 120.0° | 120.0° |
| C20 | C21 | H15 | H17 | 120.0° | 120.1° |
| C20 | C21 | H16 | H17 | 120.0° | 120.1° |
| H1 | C01 | C02 | H2 | 105.3° | 176.4° |
| H1 | C01 | C06 | H3 | 14.7° | 51.5° |
| H1 | C01 | C02 | H19 | 12.1° | 62.8° |
| H1 | C01 | C06 | H21 | 103.4° | 171.0° |
| H2 | C02 | C01 | H18 | 12.4° | 63.3° |
| H2 | C02 | N03 | H20 | 2.8° | 105.0° |
| H3 | C06 | C01 | H18 | 132.3° | 68.8° |
| H6 | C15 | C16 | H7 | 0.2° | 0.0° |
| H7 | C16 | C17 | H8 | 0.1° | 0.0° |
| H9 | C18 | H10 | H11 | 120.0° | 120.0° |
| H12 | C19 | H13 | H14 | 120.0° | 120.0° |
| H15 | C21 | H16 | H17 | 120.0° | 119.9° |
| H18 | C01 | C02 | H19 | 129.8° | 57.5° |
| H18 | C01 | C06 | H21 | 14.2° | 50.6° |
| H19 | C02 | N03 | H20 | 120.3° | 15.7° |
