3SO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O10 | P09 | doub | 1.48Å | 1.48Å | |
O12 | P09 | sing | 1.61Å | 1.48Å | |
P09 | O11 | sing | 1.61Å | 1.49Å | |
P09 | O08 | sing | 1.61Å | 1.79Å | |
C05 | N04 | doub | 1.32Å | 1.36Å | Aromatic |
C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C07 | O08 | sing | 1.43Å | 1.28Å | |
C07 | C06 | sing | 1.51Å | 1.54Å | |
N04 | C03 | sing | 1.32Å | 1.36Å | Aromatic |
C06 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
C03 | C28 | sing | 1.51Å | 1.47Å | |
C03 | C02 | doub | 1.39Å | 1.37Å | Aromatic |
C13 | C02 | sing | 1.41Å | 1.41Å | Aromatic |
C13 | C14 | sing | 1.47Å | 1.46Å | |
C02 | O01 | sing | 1.36Å | 1.31Å | |
C14 | C15 | doub | 1.35Å | 1.30Å | |
C15 | C16 | sing | 1.41Å | 1.46Å | |
C17 | C16 | sing | 1.51Å | 1.50Å | |
C17 | C18 | sing | 1.51Å | 1.47Å | |
C19 | C18 | doub | 1.34Å | 1.36Å | Aromatic |
C19 | N20 | sing | 1.37Å | 1.38Å | Aromatic |
C16 | O27 | doub | 1.21Å | 1.20Å | |
C18 | C22 | sing | 1.47Å | 1.45Å | Aromatic |
N20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
C22 | C21 | doub | 1.41Å | 1.38Å | Aromatic |
C22 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
C21 | C26 | sing | 1.39Å | 1.41Å | Aromatic |
C23 | C24 | doub | 1.37Å | 1.36Å | Aromatic |
C26 | C25 | doub | 1.38Å | 1.36Å | Aromatic |
C24 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
O01 | H1 | sing | 0.97Å | 0.95Å | |
C05 | H2 | sing | 1.08Å | 1.08Å | |
C07 | H3 | sing | 1.09Å | 1.10Å | |
C07 | H4 | sing | 1.09Å | 1.10Å | |
O11 | H5 | sing | 0.97Å | 0.95Å | |
O12 | H6 | sing | 0.97Å | 0.95Å | |
C14 | H7 | sing | 1.08Å | 1.08Å | |
C15 | H8 | sing | 1.08Å | 1.08Å | |
C17 | H9 | sing | 1.09Å | 1.10Å | |
C17 | H10 | sing | 1.09Å | 1.10Å | |
C19 | H11 | sing | 1.08Å | 1.08Å | |
N20 | H12 | sing | 0.97Å | 1.00Å | |
C23 | H13 | sing | 1.08Å | 1.08Å | |
C24 | H14 | sing | 1.08Å | 1.08Å | |
C25 | H15 | sing | 1.08Å | 1.08Å | |
C26 | H16 | sing | 1.08Å | 1.08Å | |
C28 | H17 | sing | 1.09Å | 1.10Å | |
C28 | H18 | sing | 1.09Å | 1.10Å | |
C28 | H19 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O10 | P09 | O12 | 118.2° | 109.5° |
O10 | P09 | O11 | 120.1° | 109.4° |
O10 | P09 | O08 | 99.1° | 109.5° |
O12 | P09 | O11 | 116.1° | 109.5° |
O12 | P09 | O08 | 94.0° | 109.5° |
P09 | O12 | H6 | 109.5° | 114.0° |
O11 | P09 | O08 | 100.5° | 109.5° |
P09 | O11 | H5 | 109.5° | 114.0° |
P09 | O08 | C07 | 121.4° | 123.0° |
N04 | C05 | C06 | 119.7° | 121.1° |
C05 | N04 | C03 | 122.1° | 122.3° |
N04 | C05 | H2 | 120.2° | 119.5° |
C05 | C06 | C07 | 112.6° | 120.5° |
C05 | C06 | C13 | 121.4° | 119.1° |
C06 | C05 | H2 | 120.1° | 119.4° |
O08 | C07 | C06 | 110.2° | 109.5° |
O08 | C07 | H3 | 109.3° | 109.4° |
O08 | C07 | H4 | 109.3° | 109.5° |
C07 | C06 | C13 | 126.0° | 120.4° |
C06 | C07 | H3 | 109.3° | 109.5° |
C06 | C07 | H4 | 109.3° | 109.5° |
N04 | C03 | C28 | 117.6° | 119.6° |
N04 | C03 | C02 | 118.3° | 120.8° |
C06 | C13 | C02 | 115.7° | 118.0° |
C06 | C13 | C14 | 125.8° | 121.0° |
C28 | C03 | C02 | 124.2° | 119.6° |
C03 | C28 | H17 | 109.5° | 109.5° |
C03 | C28 | H18 | 109.4° | 109.5° |
C03 | C28 | H19 | 109.5° | 109.4° |
C03 | C02 | C13 | 122.8° | 118.8° |
C03 | C02 | O01 | 118.3° | 120.6° |
C02 | C13 | C14 | 118.4° | 121.0° |
C13 | C02 | O01 | 118.9° | 120.6° |
C13 | C14 | C15 | 124.0° | 120.0° |
C13 | C14 | H7 | 118.0° | 120.0° |
C02 | O01 | H1 | 109.5° | 114.0° |
C14 | C15 | C16 | 132.4° | 120.0° |
C15 | C14 | H7 | 118.0° | 120.0° |
C14 | C15 | H8 | 113.8° | 120.0° |
C15 | C16 | C17 | 120.8° | 120.0° |
C15 | C16 | O27 | 119.6° | 120.0° |
C16 | C15 | H8 | 113.8° | 120.0° |
C16 | C17 | C18 | 118.9° | 109.5° |
C17 | C16 | O27 | 119.3° | 120.0° |
C16 | C17 | H9 | 107.1° | 109.5° |
C16 | C17 | H10 | 107.1° | 109.5° |
C17 | C18 | C19 | 122.4° | 126.5° |
C17 | C18 | C22 | 131.2° | 126.5° |
C18 | C17 | H9 | 107.0° | 109.4° |
C18 | C17 | H10 | 107.1° | 109.5° |
C18 | C19 | N20 | 109.3° | 109.9° |
C19 | C18 | C22 | 106.4° | 107.0° |
C18 | C19 | H11 | 125.3° | 125.1° |
C19 | N20 | C21 | 109.1° | 109.9° |
N20 | C19 | H11 | 125.4° | 125.0° |
C19 | N20 | H12 | 125.4° | 125.1° |
C18 | C22 | C21 | 107.7° | 106.1° |
C18 | C22 | C23 | 137.0° | 134.0° |
N20 | C21 | C22 | 107.5° | 107.2° |
N20 | C21 | C26 | 130.3° | 133.5° |
C21 | N20 | H12 | 125.4° | 125.0° |
C21 | C22 | C23 | 115.3° | 119.9° |
C22 | C21 | C26 | 122.2° | 119.3° |
C22 | C23 | C24 | 123.1° | 119.8° |
C22 | C23 | H13 | 118.4° | 120.2° |
C21 | C26 | C25 | 119.9° | 119.8° |
C21 | C26 | H16 | 120.0° | 120.1° |
C23 | C24 | C25 | 120.4° | 120.5° |
C24 | C23 | H13 | 118.4° | 120.0° |
C23 | C24 | H14 | 119.8° | 119.8° |
C26 | C25 | C24 | 119.1° | 120.7° |
C26 | C25 | H15 | 120.5° | 119.7° |
C25 | C26 | H16 | 120.0° | 120.1° |
C25 | C24 | H14 | 119.8° | 119.8° |
C24 | C25 | H15 | 120.5° | 119.6° |
H3 | C07 | H4 | 109.5° | 109.4° |
H9 | C17 | H10 | 109.5° | 109.4° |
H17 | C28 | H18 | 109.5° | 109.5° |
H17 | C28 | H19 | 109.5° | 109.4° |
H18 | C28 | H19 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O10 | P09 | O12 | O11 | 153.8° | 120.0° |
O10 | P09 | O12 | O08 | 102.5° | 120.0° |
O10 | P09 | O11 | O08 | 107.0° | 120.0° |
O10 | P09 | O08 | C07 | 75.4° | 55.0° |
O10 | P09 | O11 | H5 | 0.0° | 60.0° |
O10 | P09 | O12 | H6 | 0.0° | 180.0° |
O12 | P09 | O11 | O08 | 99.7° | 120.0° |
O12 | P09 | O08 | C07 | 43.9° | 65.0° |
O12 | P09 | O11 | H5 | 153.3° | 60.0° |
O11 | P09 | O08 | C07 | 161.4° | 175.0° |
O11 | P09 | O12 | H6 | 153.8° | 60.0° |
P09 | O08 | C07 | C06 | 138.4° | 180.0° |
P09 | O08 | C07 | H3 | 101.5° | 60.0° |
P09 | O08 | C07 | H4 | 18.3° | 59.9° |
O08 | P09 | O11 | H5 | 107.0° | 180.0° |
O08 | P09 | O12 | H6 | 102.5° | 60.0° |
N04 | C05 | C06 | H2 | 180.0° | 180.0° |
N04 | C05 | C06 | C07 | 179.1° | 180.0° |
N04 | C05 | C06 | C13 | 1.4° | 0.3° |
C05 | N04 | C03 | C28 | 178.5° | 180.0° |
C05 | N04 | C03 | C02 | 0.5° | 0.1° |
C05 | C06 | C07 | O08 | 159.9° | 0.0° |
C05 | C06 | C07 | C13 | 179.4° | 179.7° |
C06 | C05 | N04 | C03 | 0.8° | 0.0° |
C05 | C06 | C13 | C02 | 1.6° | 0.6° |
C05 | C06 | C13 | C14 | 178.4° | 180.0° |
C05 | C06 | C07 | H3 | 80.0° | 120.0° |
C05 | C06 | C07 | H4 | 39.8° | 120.0° |
O08 | C07 | C06 | H3 | 120.1° | 119.9° |
O08 | C07 | C06 | H4 | 120.1° | 120.0° |
O08 | C07 | C06 | C13 | 19.5° | 179.6° |
O08 | C07 | H3 | H4 | 119.6° | 119.9° |
C07 | C06 | C13 | C02 | 179.0° | 179.7° |
C07 | C06 | C13 | C14 | 2.2° | 0.3° |
C07 | C06 | C05 | H2 | 0.9° | 0.0° |
C06 | C07 | H3 | H4 | 119.7° | 120.1° |
N04 | C03 | C28 | C02 | 178.9° | 180.0° |
N04 | C03 | C02 | C13 | 0.7° | 0.2° |
N04 | C03 | C02 | O01 | 179.7° | 179.9° |
C03 | N04 | C05 | H2 | 179.2° | 179.9° |
N04 | C03 | C28 | H17 | 0.0° | 90.0° |
N04 | C03 | C28 | H18 | 120.0° | 30.0° |
N04 | C03 | C28 | H19 | 120.0° | 150.0° |
C06 | C13 | C02 | C03 | 1.3° | 0.6° |
C06 | C13 | C02 | C14 | 177.0° | 179.4° |
C06 | C13 | C02 | O01 | 179.2° | 179.8° |
C06 | C13 | C14 | C15 | 135.0° | 130.0° |
C13 | C06 | C05 | H2 | 178.6° | 179.7° |
C13 | C06 | C07 | H3 | 100.6° | 59.7° |
C13 | C06 | C07 | H4 | 139.6° | 60.3° |
C06 | C13 | C14 | H7 | 44.9° | 50.0° |
C28 | C03 | C02 | C13 | 178.2° | 179.7° |
C28 | C03 | C02 | O01 | 1.4° | 0.1° |
C03 | C28 | H17 | H18 | 120.0° | 120.1° |
C03 | C28 | H17 | H19 | 120.0° | 119.9° |
C03 | C28 | H18 | H19 | 120.0° | 120.0° |
C03 | C02 | C13 | O01 | 179.6° | 179.7° |
C03 | C02 | C13 | C14 | 178.3° | 180.0° |
C03 | C02 | O01 | H1 | 180.0° | 90.0° |
C02 | C03 | C28 | H17 | 178.9° | 90.0° |
C02 | C03 | C28 | H18 | 58.9° | 150.0° |
C02 | C03 | C28 | H19 | 61.0° | 30.0° |
C02 | C13 | C14 | C15 | 41.7° | 50.6° |
C13 | C02 | O01 | H1 | 0.4° | 90.3° |
C02 | C13 | C14 | H7 | 138.3° | 129.4° |
C14 | C13 | C02 | O01 | 2.1° | 0.4° |
C13 | C14 | C15 | H7 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 178.4° | 180.0° |
C13 | C14 | C15 | H8 | 1.6° | 0.1° |
C14 | C15 | C16 | H8 | 180.0° | 179.9° |
C14 | C15 | C16 | C17 | 46.8° | 180.0° |
C14 | C15 | C16 | O27 | 138.4° | 0.0° |
C15 | C16 | C17 | O27 | 174.8° | 180.0° |
C15 | C16 | C17 | C18 | 143.5° | 180.0° |
C16 | C15 | C14 | H7 | 1.6° | 0.0° |
C15 | C16 | C17 | H9 | 22.2° | 60.0° |
C15 | C16 | C17 | H10 | 95.2° | 60.0° |
C16 | C17 | C18 | H9 | 121.3° | 120.0° |
C16 | C17 | C18 | H10 | 121.3° | 120.0° |
C16 | C17 | C18 | C19 | 42.1° | 94.7° |
C16 | C17 | C18 | C22 | 137.9° | 85.0° |
C17 | C16 | C15 | H8 | 133.2° | 0.1° |
C16 | C17 | H9 | H10 | 115.8° | 120.0° |
C17 | C18 | C19 | C22 | 180.0° | 179.8° |
C17 | C18 | C19 | N20 | 179.7° | 180.0° |
C18 | C17 | C16 | O27 | 41.7° | 0.0° |
C17 | C18 | C22 | C21 | 179.9° | 179.9° |
C17 | C18 | C22 | C23 | 0.5° | 0.0° |
C18 | C17 | H9 | H10 | 115.7° | 120.0° |
C17 | C18 | C19 | H11 | 0.3° | 0.1° |
C18 | C19 | N20 | H11 | 180.0° | 179.9° |
C18 | C19 | N20 | C21 | 0.4° | 0.0° |
C19 | C18 | C22 | C21 | 0.1° | 0.4° |
C19 | C18 | C22 | C23 | 179.5° | 179.8° |
C19 | C18 | C17 | H9 | 79.2° | 145.3° |
C19 | C18 | C17 | H10 | 163.4° | 25.3° |
C18 | C19 | N20 | H12 | 179.7° | 180.0° |
N20 | C19 | C18 | C22 | 0.3° | 0.2° |
C19 | N20 | C21 | H12 | 180.0° | 180.0° |
C19 | N20 | C21 | C22 | 0.3° | 0.2° |
C19 | N20 | C21 | C26 | 179.4° | 180.0° |
O27 | C16 | C15 | H8 | 41.6° | 179.9° |
O27 | C16 | C17 | H9 | 163.0° | 120.0° |
O27 | C16 | C17 | H10 | 79.7° | 120.0° |
C18 | C22 | C21 | N20 | 0.1° | 0.4° |
C18 | C22 | C21 | C23 | 179.7° | 179.9° |
C18 | C22 | C21 | C26 | 179.6° | 179.8° |
C18 | C22 | C23 | C24 | 179.9° | 180.0° |
C22 | C18 | C17 | H9 | 100.8° | 35.0° |
C22 | C18 | C17 | H10 | 16.6° | 155.0° |
C22 | C18 | C19 | H11 | 179.7° | 179.9° |
C18 | C22 | C23 | H13 | 0.0° | 0.1° |
N20 | C21 | C22 | C26 | 179.7° | 179.8° |
N20 | C21 | C22 | C23 | 179.8° | 179.8° |
N20 | C21 | C26 | C25 | 179.8° | 179.3° |
C21 | N20 | C19 | H11 | 179.6° | 179.9° |
N20 | C21 | C26 | H16 | 0.3° | 0.0° |
C21 | C22 | C23 | C24 | 0.5° | 0.2° |
C22 | C21 | C26 | C25 | 0.6° | 0.4° |
C22 | C21 | N20 | H12 | 179.7° | 179.8° |
C21 | C22 | C23 | H13 | 179.5° | 179.9° |
C22 | C21 | C26 | H16 | 179.4° | 179.7° |
C23 | C22 | C21 | C26 | 0.1° | 0.0° |
C22 | C23 | C24 | H13 | 180.0° | 179.9° |
C22 | C23 | C24 | C25 | 0.7° | 0.1° |
C22 | C23 | C24 | H14 | 179.3° | 180.0° |
C21 | C26 | C25 | H16 | 180.0° | 179.3° |
C21 | C26 | C25 | C24 | 0.5° | 0.6° |
C26 | C21 | N20 | H12 | 0.6° | 0.0° |
C21 | C26 | C25 | H15 | 179.5° | 179.7° |
C23 | C24 | C25 | C26 | 0.1° | 0.3° |
C23 | C24 | C25 | H14 | 180.0° | 179.9° |
C23 | C24 | C25 | H15 | 179.9° | 180.0° |
C26 | C25 | C24 | H15 | 180.0° | 179.7° |
C26 | C25 | C24 | H14 | 179.9° | 179.6° |
C25 | C24 | C23 | H13 | 179.4° | 180.0° |
C24 | C25 | C26 | H16 | 179.5° | 179.9° |
H7 | C14 | C15 | H8 | 178.4° | 179.9° |
H11 | C19 | N20 | H12 | 0.3° | 0.1° |
H13 | C23 | C24 | H14 | 0.6° | 0.1° |
H14 | C24 | C25 | H15 | 0.1° | 0.1° |
H15 | C25 | C26 | H16 | 0.5° | 0.4° |
H17 | C28 | H18 | H19 | 120.0° | 120.0° |