SYW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C28 | N27 | sing | 1.47Å | 1.45Å | |
C25 | C24 | doub | 1.36Å | 1.39Å | Aromatic |
C25 | C26 | sing | 1.39Å | 1.35Å | Aromatic |
C24 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
N27 | C26 | sing | 1.37Å | 1.42Å | Aromatic |
N27 | C29 | sing | 1.37Å | 1.29Å | Aromatic |
C26 | C31 | doub | 1.41Å | 1.45Å | Aromatic |
C29 | C30 | doub | 1.34Å | 1.41Å | Aromatic |
C23 | C21 | sing | 1.48Å | 1.43Å | |
C23 | C32 | doub | 1.39Å | 1.37Å | Aromatic |
O22 | C21 | doub | 1.22Å | 1.26Å | |
C21 | N04 | sing | 1.35Å | 1.41Å | |
C31 | C32 | sing | 1.39Å | 1.42Å | Aromatic |
C31 | C30 | sing | 1.47Å | 1.40Å | Aromatic |
N04 | C03 | sing | 1.47Å | 1.45Å | |
N04 | C05 | sing | 1.47Å | 1.41Å | |
C03 | C02 | sing | 1.53Å | 1.56Å | |
C05 | C06 | sing | 1.53Å | 1.57Å | |
C02 | N07 | sing | 1.47Å | 1.54Å | |
C02 | C01 | sing | 1.53Å | 1.49Å | |
C06 | N07 | sing | 1.47Å | 1.48Å | |
N07 | S08 | sing | 1.66Å | 1.63Å | |
O09 | S08 | doub | 1.42Å | 1.43Å | |
S08 | O10 | doub | 1.42Å | 1.45Å | |
S08 | C11 | sing | 1.76Å | 1.72Å | |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
C20 | C19 | doub | 1.39Å | 1.36Å | Aromatic |
C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
C19 | C14 | sing | 1.40Å | 1.46Å | Aromatic |
C19 | O18 | sing | 1.36Å | 1.33Å | |
C14 | N15 | sing | 1.40Å | 1.39Å | |
O18 | C16 | sing | 1.34Å | 1.45Å | |
N15 | C16 | sing | 1.35Å | 1.44Å | |
C16 | O17 | doub | 1.22Å | 1.18Å | |
C29 | H1 | sing | 1.08Å | 1.08Å | |
C28 | H2 | sing | 1.09Å | 1.10Å | |
C28 | H3 | sing | 1.09Å | 1.10Å | |
C28 | H4 | sing | 1.09Å | 1.10Å | |
C25 | H5 | sing | 1.08Å | 1.08Å | |
C20 | H6 | sing | 1.08Å | 1.08Å | |
C12 | H7 | sing | 1.08Å | 1.08Å | |
C13 | H8 | sing | 1.08Å | 1.08Å | |
C01 | H9 | sing | 1.09Å | 1.10Å | |
C01 | H10 | sing | 1.09Å | 1.10Å | |
C01 | H11 | sing | 1.09Å | 1.10Å | |
C02 | H12 | sing | 1.09Å | 1.10Å | |
C03 | H13 | sing | 1.09Å | 1.10Å | |
C03 | H14 | sing | 1.09Å | 1.10Å | |
C05 | H15 | sing | 1.09Å | 1.10Å | |
C05 | H16 | sing | 1.09Å | 1.10Å | |
C06 | H17 | sing | 1.09Å | 1.10Å | |
C06 | H18 | sing | 1.09Å | 1.10Å | |
N15 | H19 | sing | 0.97Å | 1.00Å | |
C24 | H20 | sing | 1.08Å | 1.08Å | |
C30 | H21 | sing | 1.08Å | 1.08Å | |
C32 | H22 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C28 | N27 | C26 | 120.4° | 125.0° |
C28 | N27 | C29 | 130.5° | 125.0° |
N27 | C28 | H2 | 109.5° | 109.4° |
N27 | C28 | H3 | 109.5° | 109.5° |
N27 | C28 | H4 | 109.5° | 109.4° |
C24 | C25 | C26 | 122.0° | 120.3° |
C25 | C24 | C23 | 119.8° | 120.7° |
C24 | C25 | H5 | 119.0° | 119.8° |
C25 | C24 | H20 | 120.1° | 119.7° |
C25 | C26 | N27 | 132.3° | 133.2° |
C25 | C26 | C31 | 119.9° | 119.6° |
C26 | C25 | H5 | 119.0° | 119.9° |
C24 | C23 | C21 | 118.0° | 120.0° |
C24 | C23 | C32 | 119.3° | 120.0° |
C23 | C24 | H20 | 120.1° | 119.7° |
C26 | N27 | C29 | 109.0° | 110.0° |
N27 | C26 | C31 | 107.7° | 107.1° |
N27 | C29 | C30 | 110.5° | 109.9° |
N27 | C29 | H1 | 124.8° | 125.0° |
C26 | C31 | C32 | 116.5° | 120.1° |
C26 | C31 | C30 | 104.1° | 106.0° |
C29 | C30 | C31 | 108.5° | 106.9° |
C30 | C29 | H1 | 124.7° | 125.1° |
C29 | C30 | H21 | 125.7° | 126.5° |
C21 | C23 | C32 | 122.5° | 119.9° |
C23 | C21 | O22 | 122.1° | 120.1° |
C23 | C21 | N04 | 120.5° | 120.0° |
C23 | C32 | C31 | 122.3° | 119.4° |
C23 | C32 | H22 | 118.8° | 120.3° |
O22 | C21 | N04 | 117.4° | 120.0° |
C21 | N04 | C03 | 120.8° | 120.6° |
C21 | N04 | C05 | 125.6° | 120.6° |
C32 | C31 | C30 | 139.3° | 133.9° |
C31 | C32 | H22 | 118.9° | 120.4° |
C31 | C30 | H21 | 125.7° | 126.6° |
C03 | N04 | C05 | 113.1° | 118.8° |
N04 | C03 | C02 | 112.6° | 108.6° |
N04 | C03 | H13 | 108.7° | 109.6° |
N04 | C03 | H14 | 108.7° | 109.8° |
N04 | C05 | C06 | 106.5° | 108.6° |
N04 | C05 | H15 | 110.2° | 109.6° |
N04 | C05 | H16 | 110.2° | 109.6° |
C03 | C02 | N07 | 99.5° | 108.6° |
C03 | C02 | C01 | 115.5° | 109.6° |
C03 | C02 | H12 | 108.1° | 109.7° |
C02 | C03 | H13 | 108.7° | 109.6° |
C02 | C03 | H14 | 108.7° | 109.6° |
C05 | C06 | N07 | 110.3° | 108.6° |
C06 | C05 | H15 | 110.2° | 109.6° |
C06 | C05 | H16 | 110.2° | 109.6° |
C05 | C06 | H17 | 109.3° | 109.6° |
C05 | C06 | H18 | 109.3° | 109.6° |
N07 | C02 | C01 | 115.5° | 109.6° |
C02 | N07 | C06 | 111.2° | 118.8° |
C02 | N07 | S08 | 120.4° | 120.6° |
N07 | C02 | H12 | 108.5° | 109.6° |
C02 | C01 | H9 | 109.5° | 109.5° |
C02 | C01 | H10 | 109.5° | 109.5° |
C02 | C01 | H11 | 109.5° | 109.5° |
C01 | C02 | H12 | 109.1° | 109.6° |
C06 | N07 | S08 | 122.6° | 120.6° |
N07 | C06 | H17 | 109.3° | 109.7° |
N07 | C06 | H18 | 109.3° | 109.6° |
N07 | S08 | O09 | 108.1° | 106.4° |
N07 | S08 | O10 | 109.0° | 106.4° |
N07 | S08 | C11 | 107.2° | 107.2° |
O09 | S08 | O10 | 115.7° | 123.2° |
O09 | S08 | C11 | 107.4° | 106.4° |
O10 | S08 | C11 | 109.1° | 106.4° |
S08 | C11 | C12 | 118.6° | 119.8° |
S08 | C11 | C20 | 120.5° | 119.9° |
C12 | C11 | C20 | 120.4° | 120.3° |
C11 | C12 | C13 | 122.4° | 120.2° |
C11 | C12 | H7 | 118.8° | 119.9° |
C11 | C20 | C19 | 119.6° | 119.9° |
C11 | C20 | H6 | 120.2° | 120.0° |
C12 | C13 | C14 | 115.9° | 119.8° |
C13 | C12 | H7 | 118.8° | 119.9° |
C12 | C13 | H8 | 122.0° | 120.1° |
C20 | C19 | C14 | 120.0° | 119.7° |
C20 | C19 | O18 | 131.9° | 133.0° |
C19 | C20 | H6 | 120.2° | 120.0° |
C13 | C14 | C19 | 121.6° | 120.0° |
C13 | C14 | N15 | 132.8° | 133.3° |
C14 | C13 | H8 | 122.1° | 120.1° |
C14 | C19 | O18 | 108.1° | 107.3° |
C19 | C14 | N15 | 105.5° | 106.6° |
C19 | O18 | C16 | 112.8° | 109.2° |
C14 | N15 | C16 | 112.0° | 107.5° |
C14 | N15 | H19 | 124.0° | 126.3° |
O18 | C16 | N15 | 101.5° | 109.5° |
O18 | C16 | O17 | 125.6° | 125.3° |
N15 | C16 | O17 | 132.8° | 125.2° |
C16 | N15 | H19 | 124.0° | 126.3° |
H2 | C28 | H3 | 109.4° | 109.5° |
H2 | C28 | H4 | 109.5° | 109.5° |
H3 | C28 | H4 | 109.5° | 109.5° |
H9 | C01 | H10 | 109.5° | 109.4° |
H9 | C01 | H11 | 109.5° | 109.5° |
H10 | C01 | H11 | 109.4° | 109.5° |
H13 | C03 | H14 | 109.5° | 109.6° |
H15 | C05 | H16 | 109.5° | 109.7° |
H17 | C06 | H18 | 109.5° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C28 | N27 | C26 | C25 | 3.7° | 0.3° |
C28 | N27 | C26 | C29 | 177.7° | 180.0° |
C28 | N27 | C26 | C31 | 179.6° | 180.0° |
C28 | N27 | C29 | C30 | 179.2° | 179.8° |
C28 | N27 | C29 | H1 | 0.8° | 0.2° |
N27 | C28 | H2 | H3 | 120.0° | 120.0° |
N27 | C28 | H2 | H4 | 120.0° | 119.9° |
N27 | C28 | H3 | H4 | 120.0° | 119.9° |
C24 | C25 | C26 | H5 | 180.0° | 179.9° |
C25 | C24 | C23 | H20 | 180.0° | 179.9° |
C24 | C25 | C26 | N27 | 177.5° | 180.0° |
C24 | C25 | C26 | C31 | 1.1° | 0.3° |
C25 | C24 | C23 | C21 | 177.8° | 179.9° |
C25 | C24 | C23 | C32 | 2.9° | 0.2° |
C26 | C25 | C24 | C23 | 0.6° | 0.0° |
C25 | C26 | N27 | C31 | 176.7° | 179.7° |
C25 | C26 | N27 | C29 | 178.6° | 179.8° |
C25 | C26 | C31 | C32 | 3.8° | 0.2° |
C25 | C26 | C31 | C30 | 176.8° | 180.0° |
C26 | C25 | C24 | H20 | 179.4° | 180.0° |
C24 | C23 | C21 | C32 | 174.7° | 179.7° |
C24 | C23 | C21 | O22 | 128.3° | 137.5° |
C24 | C23 | C21 | N04 | 54.1° | 42.4° |
C24 | C23 | C32 | C31 | 5.9° | 0.2° |
C23 | C24 | C25 | H5 | 179.4° | 180.0° |
C24 | C23 | C32 | H22 | 174.1° | 179.7° |
C26 | N27 | C29 | C30 | 3.4° | 0.2° |
N27 | C26 | C31 | C32 | 179.0° | 180.0° |
N27 | C26 | C31 | C30 | 0.4° | 0.2° |
C26 | N27 | C29 | H1 | 176.6° | 179.8° |
C26 | N27 | C28 | H2 | 180.0° | 90.0° |
C26 | N27 | C28 | H3 | 60.0° | 150.0° |
C26 | N27 | C28 | H4 | 60.0° | 30.0° |
N27 | C26 | C25 | H5 | 2.5° | 0.1° |
C29 | N27 | C26 | C31 | 1.9° | 0.0° |
N27 | C29 | C30 | H1 | 180.0° | 179.9° |
N27 | C29 | C30 | C31 | 3.7° | 0.3° |
C29 | N27 | C28 | H2 | 2.9° | 90.1° |
C29 | N27 | C28 | H3 | 117.1° | 30.0° |
C29 | N27 | C28 | H4 | 122.9° | 150.0° |
N27 | C29 | C30 | H21 | 176.3° | 179.9° |
C26 | C31 | C30 | C29 | 2.3° | 0.3° |
C26 | C31 | C32 | C23 | 6.2° | 0.0° |
C26 | C31 | C32 | C30 | 179.1° | 179.7° |
C31 | C26 | C25 | H5 | 178.9° | 179.8° |
C26 | C31 | C30 | H21 | 177.7° | 179.9° |
C26 | C31 | C32 | H22 | 173.8° | 179.9° |
C29 | C30 | C31 | C32 | 176.8° | 179.9° |
C29 | C30 | C31 | H21 | 180.0° | 179.8° |
C23 | C21 | O22 | N04 | 177.6° | 180.0° |
C21 | C23 | C32 | C31 | 179.5° | 179.9° |
C23 | C21 | N04 | C03 | 179.2° | 5.9° |
C23 | C21 | N04 | C05 | 7.9° | 174.2° |
C21 | C23 | C24 | H20 | 2.2° | 0.0° |
C21 | C23 | C32 | H22 | 0.5° | 0.0° |
C32 | C23 | C21 | O22 | 46.4° | 42.2° |
C32 | C23 | C21 | N04 | 131.2° | 137.8° |
C23 | C32 | C31 | H22 | 180.0° | 179.9° |
C23 | C32 | C31 | C30 | 174.7° | 179.7° |
C32 | C23 | C24 | H20 | 177.1° | 179.7° |
O22 | C21 | N04 | C03 | 1.5° | 174.1° |
O22 | C21 | N04 | C05 | 169.8° | 5.8° |
C21 | N04 | C03 | C05 | 172.3° | 179.9° |
C21 | N04 | C03 | C02 | 106.2° | 124.7° |
C21 | N04 | C05 | C06 | 114.5° | 124.7° |
C21 | N04 | C03 | H13 | 133.4° | 5.0° |
C21 | N04 | C03 | H14 | 14.3° | 115.5° |
C21 | N04 | C05 | H15 | 5.0° | 5.0° |
C21 | N04 | C05 | H16 | 125.9° | 115.5° |
C32 | C31 | C30 | H21 | 3.2° | 0.2° |
C31 | C30 | C29 | H1 | 176.3° | 179.7° |
C30 | C31 | C32 | H22 | 5.3° | 0.4° |
N04 | C03 | C02 | H13 | 120.4° | 119.8° |
N04 | C03 | C02 | H14 | 120.5° | 120.0° |
C03 | N04 | C05 | C06 | 57.4° | 55.2° |
N04 | C03 | C02 | N07 | 62.4° | 49.4° |
N04 | C03 | C02 | C01 | 61.9° | 70.3° |
N04 | C03 | C02 | H12 | 175.5° | 169.2° |
N04 | C03 | H13 | H14 | 118.6° | 120.6° |
C03 | N04 | C05 | H15 | 176.9° | 175.0° |
C03 | N04 | C05 | H16 | 62.2° | 64.6° |
C05 | N04 | C03 | C02 | 66.1° | 55.2° |
N04 | C05 | C06 | H15 | 119.6° | 119.7° |
N04 | C05 | C06 | H16 | 119.5° | 119.7° |
N04 | C05 | C06 | N07 | 56.6° | 49.5° |
C05 | N04 | C03 | H13 | 54.3° | 175.0° |
C05 | N04 | C03 | H14 | 173.4° | 64.6° |
N04 | C05 | H15 | H16 | 121.4° | 120.4° |
N04 | C05 | C06 | H17 | 63.5° | 70.4° |
N04 | C05 | C06 | H18 | 176.7° | 169.2° |
C03 | C02 | N07 | C01 | 124.4° | 119.8° |
C03 | C02 | N07 | H12 | 112.9° | 119.9° |
C03 | C02 | C01 | H12 | 122.0° | 120.5° |
C03 | C02 | N07 | C06 | 62.4° | 55.3° |
C03 | C02 | N07 | S08 | 143.6° | 124.8° |
C03 | C02 | C01 | H9 | 180.0° | 179.2° |
C03 | C02 | C01 | H10 | 60.0° | 60.9° |
C03 | C02 | C01 | H11 | 60.0° | 59.1° |
C02 | C03 | H13 | H14 | 118.6° | 120.3° |
C05 | C06 | N07 | C02 | 63.9° | 55.3° |
C05 | C06 | N07 | H17 | 120.1° | 119.8° |
C05 | C06 | N07 | H18 | 120.1° | 119.7° |
C05 | C06 | N07 | S08 | 142.8° | 124.7° |
C06 | C05 | H15 | H16 | 121.3° | 120.5° |
C05 | C06 | H17 | H18 | 119.6° | 120.4° |
N07 | C02 | C01 | H12 | 122.4° | 120.4° |
C02 | N07 | C06 | S08 | 153.3° | 180.0° |
C02 | N07 | S08 | O09 | 54.9° | 23.5° |
C02 | N07 | S08 | O10 | 178.6° | 156.5° |
C02 | N07 | S08 | C11 | 60.6° | 90.0° |
N07 | C02 | C01 | H9 | 64.5° | 60.0° |
N07 | C02 | C01 | H10 | 175.5° | 180.0° |
N07 | C02 | C01 | H11 | 55.5° | 60.0° |
N07 | C02 | C03 | H13 | 58.0° | 169.2° |
N07 | C02 | C03 | H14 | 177.1° | 70.5° |
C02 | N07 | C06 | H17 | 56.2° | 64.5° |
C02 | N07 | C06 | H18 | 175.9° | 175.0° |
C01 | C02 | N07 | C06 | 62.0° | 64.5° |
C01 | C02 | N07 | S08 | 92.0° | 115.5° |
C02 | C01 | H9 | H10 | 120.0° | 120.0° |
C02 | C01 | H9 | H11 | 120.0° | 120.0° |
C02 | C01 | H10 | H11 | 120.0° | 120.0° |
C01 | C02 | C03 | H13 | 177.7° | 49.4° |
C01 | C02 | C03 | H14 | 58.6° | 169.7° |
C06 | N07 | S08 | O09 | 154.2° | 156.5° |
C06 | N07 | S08 | O10 | 27.6° | 23.5° |
C06 | N07 | S08 | C11 | 90.4° | 90.0° |
C06 | N07 | C02 | H12 | 175.3° | 175.1° |
N07 | C06 | C05 | H15 | 176.1° | 169.2° |
N07 | C06 | C05 | H16 | 62.9° | 70.3° |
N07 | C06 | H17 | H18 | 119.6° | 120.4° |
N07 | S08 | O09 | O10 | 122.5° | 123.0° |
N07 | S08 | O09 | C11 | 115.3° | 114.1° |
N07 | S08 | O10 | C11 | 116.7° | 114.1° |
N07 | S08 | C11 | C12 | 101.4° | 90.0° |
N07 | S08 | C11 | C20 | 69.8° | 89.7° |
S08 | N07 | C02 | H12 | 30.7° | 4.9° |
S08 | N07 | C06 | H17 | 97.1° | 115.5° |
S08 | N07 | C06 | H18 | 22.6° | 5.0° |
O09 | S08 | O10 | C11 | 121.2° | 123.0° |
O09 | S08 | C11 | C12 | 14.6° | 156.5° |
O09 | S08 | C11 | C20 | 174.2° | 23.8° |
O10 | S08 | C11 | C12 | 140.7° | 23.5° |
O10 | S08 | C11 | C20 | 48.0° | 156.7° |
S08 | C11 | C12 | C20 | 171.3° | 179.8° |
S08 | C11 | C12 | C13 | 173.2° | 179.7° |
S08 | C11 | C20 | C19 | 172.5° | 179.7° |
S08 | C11 | C20 | H6 | 7.5° | 0.2° |
S08 | C11 | C12 | H7 | 6.8° | 0.2° |
C11 | C12 | C13 | H7 | 180.0° | 180.0° |
C12 | C11 | C20 | C19 | 1.4° | 0.0° |
C11 | C12 | C13 | C14 | 1.5° | 0.0° |
C12 | C11 | C20 | H6 | 178.6° | 180.0° |
C11 | C12 | C13 | H8 | 178.5° | 179.9° |
C20 | C11 | C12 | C13 | 1.9° | 0.0° |
C11 | C20 | C19 | H6 | 180.0° | 180.0° |
C11 | C20 | C19 | C14 | 0.5° | 0.0° |
C11 | C20 | C19 | O18 | 178.8° | 180.0° |
C20 | C11 | C12 | H7 | 178.1° | 180.0° |
C12 | C13 | C14 | H8 | 180.0° | 179.9° |
C12 | C13 | C14 | C19 | 0.6° | 0.1° |
C12 | C13 | C14 | N15 | 177.1° | 180.0° |
C20 | C19 | C14 | C13 | 0.1° | 0.1° |
C20 | C19 | C14 | O18 | 179.4° | 179.9° |
C20 | C19 | C14 | N15 | 178.1° | 180.0° |
C20 | C19 | O18 | C16 | 179.2° | 180.0° |
C13 | C14 | C19 | N15 | 178.2° | 179.9° |
C13 | C14 | C19 | O18 | 179.3° | 180.0° |
C13 | C14 | N15 | C16 | 179.4° | 180.0° |
C14 | C13 | C12 | H7 | 178.5° | 179.9° |
C13 | C14 | N15 | H19 | 0.6° | 0.1° |
C14 | C19 | O18 | C16 | 1.5° | 0.0° |
C19 | C14 | N15 | C16 | 2.6° | 0.0° |
C14 | C19 | C20 | H6 | 179.5° | 179.9° |
C19 | C14 | C13 | H8 | 179.4° | 180.0° |
C19 | C14 | N15 | H19 | 177.4° | 180.0° |
O18 | C19 | C14 | N15 | 2.5° | 0.0° |
C19 | O18 | C16 | N15 | 0.1° | 0.0° |
C19 | O18 | C16 | O17 | 177.6° | 179.9° |
O18 | C19 | C20 | H6 | 1.2° | 0.0° |
C14 | N15 | C16 | O18 | 1.7° | 0.0° |
C14 | N15 | C16 | H19 | 180.0° | 179.9° |
C14 | N15 | C16 | O17 | 178.9° | 180.0° |
N15 | C14 | C13 | H8 | 2.9° | 0.1° |
O18 | C16 | N15 | O17 | 177.2° | 179.9° |
O18 | C16 | N15 | H19 | 178.3° | 180.0° |
O17 | C16 | N15 | H19 | 1.1° | 0.1° |
H1 | C29 | C30 | H21 | 3.7° | 0.0° |
H2 | C28 | H3 | H4 | 120.0° | 120.0° |
H5 | C25 | C24 | H20 | 0.6° | 0.1° |
H7 | C12 | C13 | H8 | 1.5° | 0.1° |
H9 | C01 | H10 | H11 | 120.0° | 120.0° |
H9 | C01 | C02 | H12 | 58.0° | 60.3° |
H10 | C01 | C02 | H12 | 62.1° | 59.6° |
H11 | C01 | C02 | H12 | 178.0° | 179.6° |
H12 | C02 | C03 | H13 | 55.1° | 71.0° |
H12 | C02 | C03 | H14 | 64.0° | 49.3° |
H15 | C05 | C06 | H17 | 56.0° | 49.3° |
H15 | C05 | C06 | H18 | 63.7° | 71.1° |
H16 | C05 | C06 | H17 | 177.0° | 169.9° |
H16 | C05 | C06 | H18 | 57.2° | 49.4° |