FWS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O22 | S20 | doub | 1.42Å | 1.42Å | |
O21 | S20 | doub | 1.42Å | 1.50Å | |
C01 | C02 | sing | 1.53Å | 1.53Å | |
S20 | N04 | sing | 1.66Å | 1.67Å | |
S20 | C23 | sing | 1.76Å | 1.83Å | |
N04 | C03 | sing | 1.47Å | 1.44Å | |
N04 | C05 | sing | 1.47Å | 1.46Å | |
C03 | C02 | sing | 1.53Å | 1.51Å | |
C02 | N07 | sing | 1.47Å | 1.43Å | |
C32 | C23 | doub | 1.36Å | 1.42Å | Aromatic |
C32 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
C23 | C24 | sing | 1.40Å | 1.44Å | Aromatic |
C05 | C06 | sing | 1.53Å | 1.53Å | |
C06 | N07 | sing | 1.47Å | 1.38Å | |
N07 | C08 | sing | 1.35Å | 1.44Å | |
C31 | C30 | doub | 1.36Å | 1.39Å | Aromatic |
C24 | C25 | doub | 1.41Å | 1.39Å | Aromatic |
C24 | C29 | sing | 1.42Å | 1.35Å | Aromatic |
C25 | C26 | sing | 1.36Å | 1.40Å | Aromatic |
C30 | C29 | sing | 1.40Å | 1.47Å | Aromatic |
C29 | C28 | doub | 1.40Å | 1.47Å | Aromatic |
C26 | N27 | doub | 1.33Å | 1.36Å | Aromatic |
C08 | O09 | doub | 1.22Å | 1.16Å | |
C08 | N10 | sing | 1.35Å | 1.47Å | |
C28 | N27 | sing | 1.31Å | 1.31Å | Aromatic |
N10 | C11 | sing | 1.40Å | 1.46Å | |
C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
C11 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | C13 | sing | 1.39Å | 1.45Å | Aromatic |
C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C13 | O17 | sing | 1.36Å | 1.42Å | |
C13 | C14 | doub | 1.39Å | 1.34Å | Aromatic |
C18 | C14 | sing | 1.39Å | 1.44Å | Aromatic |
O17 | C16 | sing | 1.44Å | 1.42Å | |
C14 | O15 | sing | 1.37Å | 1.42Å | |
C16 | O15 | sing | 1.44Å | 1.44Å | |
C26 | H1 | sing | 1.08Å | 1.08Å | |
C28 | H2 | sing | 1.08Å | 1.08Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C02 | H6 | sing | 1.09Å | 1.10Å | |
C03 | H7 | sing | 1.09Å | 1.10Å | |
C03 | H8 | sing | 1.09Å | 1.10Å | |
C05 | H9 | sing | 1.09Å | 1.10Å | |
C05 | H10 | sing | 1.09Å | 1.10Å | |
C06 | H11 | sing | 1.09Å | 1.10Å | |
C06 | H12 | sing | 1.09Å | 1.10Å | |
N10 | H13 | sing | 0.97Å | 1.00Å | |
C12 | H14 | sing | 1.08Å | 1.08Å | |
C16 | H15 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C18 | H17 | sing | 1.08Å | 1.08Å | |
C19 | H18 | sing | 1.08Å | 1.08Å | |
C25 | H19 | sing | 1.08Å | 1.08Å | |
C30 | H20 | sing | 1.08Å | 1.08Å | |
C31 | 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) |
O22 | S20 | O21 | 106.8° | 123.2° |
O22 | S20 | N04 | 109.4° | 106.4° |
O22 | S20 | C23 | 108.0° | 106.4° |
O21 | S20 | N04 | 110.2° | 106.4° |
O21 | S20 | C23 | 113.7° | 106.4° |
C01 | C02 | C03 | 110.7° | 109.6° |
C01 | C02 | N07 | 111.6° | 109.6° |
C02 | C01 | H3 | 109.5° | 109.5° |
C02 | C01 | H4 | 109.4° | 109.5° |
C02 | C01 | H5 | 109.5° | 109.4° |
C01 | C02 | H6 | 108.4° | 109.6° |
N04 | S20 | C23 | 108.6° | 107.2° |
S20 | N04 | C03 | 119.2° | 120.6° |
S20 | N04 | C05 | 120.6° | 120.6° |
S20 | C23 | C32 | 117.7° | 120.3° |
S20 | C23 | C24 | 121.8° | 120.2° |
C03 | N04 | C05 | 120.2° | 118.8° |
N04 | C03 | C02 | 114.6° | 108.6° |
N04 | C03 | H7 | 108.2° | 109.7° |
N04 | C03 | H8 | 108.2° | 109.7° |
N04 | C05 | C06 | 113.1° | 108.6° |
N04 | C05 | H9 | 108.5° | 109.6° |
N04 | C05 | H10 | 108.6° | 109.6° |
C03 | C02 | N07 | 107.6° | 108.7° |
C03 | C02 | H6 | 108.7° | 109.8° |
C02 | C03 | H7 | 108.2° | 109.6° |
C02 | C03 | H8 | 108.2° | 109.6° |
C02 | N07 | C06 | 114.7° | 118.8° |
C02 | N07 | C08 | 122.8° | 120.6° |
N07 | C02 | H6 | 109.9° | 109.6° |
C23 | C32 | C31 | 119.7° | 121.0° |
C32 | C23 | C24 | 120.5° | 119.5° |
C23 | C32 | H22 | 120.1° | 119.5° |
C32 | C31 | C30 | 120.2° | 121.1° |
C32 | C31 | H21 | 119.9° | 119.4° |
C31 | C32 | H22 | 120.2° | 119.5° |
C23 | C24 | C25 | 122.4° | 122.2° |
C23 | C24 | C29 | 119.2° | 119.5° |
C05 | C06 | N07 | 108.9° | 108.6° |
C06 | C05 | H9 | 108.5° | 109.6° |
C06 | C05 | H10 | 108.5° | 109.6° |
C05 | C06 | H11 | 109.6° | 109.6° |
C05 | C06 | H12 | 109.6° | 109.6° |
C06 | N07 | C08 | 122.4° | 120.6° |
N07 | C06 | H11 | 109.6° | 109.6° |
N07 | C06 | H12 | 109.6° | 109.6° |
N07 | C08 | O09 | 120.9° | 120.0° |
N07 | C08 | N10 | 116.8° | 120.0° |
C31 | C30 | C29 | 119.7° | 119.5° |
C31 | C30 | H20 | 120.2° | 120.3° |
C30 | C31 | H21 | 119.9° | 119.5° |
C25 | C24 | C29 | 118.4° | 118.2° |
C24 | C25 | C26 | 120.1° | 118.7° |
C24 | C25 | H19 | 119.9° | 120.7° |
C24 | C29 | C30 | 120.7° | 119.3° |
C24 | C29 | C28 | 120.2° | 118.6° |
C25 | C26 | N27 | 120.8° | 121.9° |
C25 | C26 | H1 | 119.6° | 119.1° |
C26 | C25 | H19 | 120.0° | 120.6° |
C30 | C29 | C28 | 119.1° | 122.1° |
C29 | C30 | H20 | 120.1° | 120.2° |
C29 | C28 | N27 | 119.5° | 119.9° |
C29 | C28 | H2 | 120.3° | 120.1° |
C26 | N27 | C28 | 121.1° | 122.8° |
N27 | C26 | H1 | 119.6° | 119.0° |
O09 | C08 | N10 | 122.2° | 120.0° |
C08 | N10 | C11 | 123.0° | 120.0° |
C08 | N10 | H13 | 118.5° | 119.9° |
N27 | C28 | H2 | 120.3° | 120.0° |
N10 | C11 | C12 | 125.2° | 120.0° |
N10 | C11 | C19 | 114.1° | 120.0° |
C11 | N10 | H13 | 118.5° | 120.1° |
C12 | C11 | C19 | 120.7° | 120.0° |
C11 | C12 | C13 | 118.0° | 120.0° |
C11 | C12 | H14 | 121.0° | 120.0° |
C11 | C19 | C18 | 121.2° | 120.1° |
C11 | C19 | H18 | 119.4° | 120.0° |
C12 | C13 | O17 | 130.3° | 131.5° |
C12 | C13 | C14 | 121.1° | 119.8° |
C13 | C12 | H14 | 121.0° | 120.0° |
C19 | C18 | C14 | 118.6° | 120.1° |
C19 | C18 | H17 | 120.7° | 120.0° |
C18 | C19 | H18 | 119.4° | 119.9° |
O17 | C13 | C14 | 108.6° | 108.7° |
C13 | O17 | C16 | 107.5° | 105.5° |
C13 | C14 | C18 | 120.4° | 120.0° |
C13 | C14 | O15 | 110.0° | 108.6° |
C18 | C14 | O15 | 129.6° | 131.4° |
C14 | C18 | H17 | 120.7° | 120.0° |
O17 | C16 | O15 | 105.6° | 103.8° |
O17 | C16 | H15 | 110.4° | 110.6° |
O17 | C16 | H16 | 110.4° | 110.7° |
C14 | O15 | C16 | 106.0° | 105.5° |
O15 | C16 | H15 | 110.4° | 110.6° |
O15 | C16 | H16 | 110.4° | 110.5° |
H3 | C01 | H4 | 109.5° | 109.5° |
H3 | C01 | H5 | 109.5° | 109.5° |
H4 | C01 | H5 | 109.5° | 109.5° |
H7 | C03 | H8 | 109.4° | 109.7° |
H9 | C05 | H10 | 109.5° | 109.7° |
H11 | C06 | H12 | 109.5° | 109.8° |
H15 | C16 | H16 | 109.5° | 110.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O22 | S20 | O21 | N04 | 118.8° | 122.9° |
O22 | S20 | O21 | C23 | 119.0° | 123.0° |
O22 | S20 | N04 | C23 | 117.7° | 113.5° |
O22 | S20 | N04 | C03 | 40.0° | 18.3° |
O22 | S20 | N04 | C05 | 141.2° | 161.7° |
O22 | S20 | C23 | C32 | 22.4° | 139.8° |
O22 | S20 | C23 | C24 | 157.6° | 40.2° |
O21 | S20 | N04 | C23 | 125.2° | 113.5° |
O21 | S20 | N04 | C03 | 157.1° | 151.3° |
O21 | S20 | N04 | C05 | 24.1° | 28.7° |
O21 | S20 | C23 | C32 | 140.7° | 6.8° |
O21 | S20 | C23 | C24 | 39.3° | 173.2° |
C01 | C02 | C03 | N04 | 79.0° | 169.2° |
C01 | C02 | C03 | N07 | 122.2° | 119.7° |
C01 | C02 | C03 | H6 | 118.9° | 120.4° |
C01 | C02 | N07 | H6 | 120.3° | 120.3° |
C01 | C02 | N07 | C06 | 56.5° | 175.0° |
C01 | C02 | N07 | C08 | 127.6° | 5.0° |
C02 | C01 | H3 | H4 | 120.0° | 120.0° |
C02 | C01 | H3 | H5 | 120.0° | 120.0° |
C02 | C01 | H4 | H5 | 120.0° | 119.9° |
C01 | C02 | C03 | H7 | 41.7° | 71.1° |
C01 | C02 | C03 | H8 | 160.2° | 49.3° |
S20 | N04 | C03 | C05 | 178.8° | 180.0° |
S20 | N04 | C03 | C02 | 152.1° | 124.8° |
N04 | S20 | C23 | C32 | 96.2° | 106.7° |
N04 | S20 | C23 | C24 | 83.8° | 73.3° |
S20 | N04 | C05 | C06 | 152.8° | 124.7° |
S20 | N04 | C03 | H7 | 31.4° | 5.1° |
S20 | N04 | C03 | H8 | 87.1° | 115.5° |
S20 | N04 | C05 | H9 | 86.6° | 5.0° |
S20 | N04 | C05 | H10 | 32.3° | 115.5° |
C23 | S20 | N04 | C03 | 77.7° | 95.2° |
C23 | S20 | N04 | C05 | 101.1° | 84.8° |
S20 | C23 | C32 | C24 | 180.0° | 180.0° |
S20 | C23 | C32 | C31 | 179.8° | 179.9° |
S20 | C23 | C24 | C25 | 0.6° | 0.0° |
S20 | C23 | C24 | C29 | 179.6° | 179.7° |
S20 | C23 | C32 | H22 | 0.2° | 0.0° |
N04 | C03 | C02 | H7 | 120.8° | 119.8° |
N04 | C03 | C02 | H8 | 120.8° | 119.9° |
N04 | C03 | C02 | N07 | 43.1° | 49.4° |
C03 | N04 | C05 | C06 | 28.4° | 55.3° |
N04 | C03 | C02 | H6 | 162.1° | 70.5° |
N04 | C03 | H7 | H8 | 117.7° | 120.6° |
C03 | N04 | C05 | H9 | 92.2° | 175.0° |
C03 | N04 | C05 | H10 | 148.9° | 64.5° |
C05 | N04 | C03 | C02 | 29.1° | 55.2° |
N04 | C05 | C06 | H9 | 120.5° | 119.7° |
N04 | C05 | C06 | H10 | 120.5° | 119.8° |
N04 | C05 | C06 | N07 | 43.4° | 49.4° |
C05 | N04 | C03 | H7 | 149.9° | 174.9° |
C05 | N04 | C03 | H8 | 91.7° | 64.5° |
N04 | C05 | H9 | H10 | 118.4° | 120.4° |
N04 | C05 | C06 | H11 | 163.3° | 70.3° |
N04 | C05 | C06 | H12 | 76.5° | 169.1° |
C03 | C02 | N07 | H6 | 118.1° | 120.0° |
C03 | C02 | N07 | C06 | 65.1° | 55.3° |
C03 | C02 | N07 | C08 | 110.8° | 124.8° |
C03 | C02 | C01 | H3 | 180.0° | 69.0° |
C03 | C02 | C01 | H4 | 60.0° | 51.0° |
C03 | C02 | C01 | H5 | 60.0° | 171.0° |
C02 | C03 | H7 | H8 | 117.7° | 120.3° |
C02 | N07 | C06 | C05 | 65.5° | 55.3° |
C02 | N07 | C06 | C08 | 175.9° | 180.0° |
C02 | N07 | C08 | O09 | 3.0° | 2.6° |
C02 | N07 | C08 | N10 | 179.2° | 177.3° |
N07 | C02 | C01 | H3 | 60.2° | 50.2° |
N07 | C02 | C01 | H4 | 59.8° | 170.2° |
N07 | C02 | C01 | H5 | 179.8° | 69.9° |
N07 | C02 | C03 | H7 | 163.9° | 169.2° |
N07 | C02 | C03 | H8 | 77.6° | 70.4° |
C02 | N07 | C06 | H11 | 174.6° | 64.5° |
C02 | N07 | C06 | H12 | 54.4° | 175.0° |
C23 | C32 | C31 | H22 | 180.0° | 179.9° |
C23 | C32 | C31 | C30 | 0.2° | 0.1° |
C32 | C23 | C24 | C25 | 179.4° | 180.0° |
C32 | C23 | C24 | C29 | 0.4° | 0.2° |
C23 | C32 | C31 | H21 | 179.8° | 180.0° |
C31 | C32 | C23 | C24 | 0.2° | 0.1° |
C32 | C31 | C30 | H21 | 180.0° | 179.9° |
C32 | C31 | C30 | C29 | 0.4° | 0.2° |
C32 | C31 | C30 | H20 | 179.6° | 179.8° |
C23 | C24 | C25 | C29 | 179.8° | 179.7° |
C23 | C24 | C25 | C26 | 179.6° | 179.8° |
C23 | C24 | C29 | C30 | 1.0° | 0.2° |
C23 | C24 | C29 | C28 | 179.8° | 179.8° |
C23 | C24 | C25 | H19 | 0.4° | 0.3° |
C24 | C23 | C32 | H22 | 179.8° | 180.0° |
C05 | C06 | N07 | H11 | 119.9° | 119.8° |
C05 | C06 | N07 | H12 | 119.9° | 119.7° |
C05 | C06 | N07 | C08 | 110.4° | 124.8° |
C06 | C05 | H9 | H10 | 118.3° | 120.4° |
C05 | C06 | H11 | H12 | 120.3° | 120.5° |
C06 | N07 | C08 | O09 | 178.6° | 177.4° |
C06 | N07 | C08 | N10 | 3.6° | 2.7° |
C06 | N07 | C02 | H6 | 176.8° | 64.7° |
N07 | C06 | C05 | H9 | 77.1° | 169.2° |
N07 | C06 | C05 | H10 | 164.0° | 70.3° |
N07 | C06 | H11 | H12 | 120.3° | 120.4° |
N07 | C08 | O09 | N10 | 177.7° | 179.9° |
N07 | C08 | N10 | C11 | 177.8° | 177.3° |
C08 | N07 | C02 | H6 | 7.4° | 115.3° |
C08 | N07 | C06 | H11 | 9.5° | 115.5° |
C08 | N07 | C06 | H12 | 129.7° | 5.1° |
N07 | C08 | N10 | H13 | 2.2° | 2.7° |
C31 | C30 | C29 | C24 | 1.1° | 0.0° |
C31 | C30 | C29 | H20 | 180.0° | 180.0° |
C31 | C30 | C29 | C28 | 179.8° | 180.0° |
C30 | C31 | C32 | H22 | 179.8° | 179.8° |
C24 | C25 | C26 | H19 | 180.0° | 179.9° |
C25 | C24 | C29 | C30 | 178.8° | 179.9° |
C25 | C24 | C29 | C28 | 0.0° | 0.0° |
C24 | C25 | C26 | N27 | 0.6° | 0.0° |
C24 | C25 | C26 | H1 | 179.4° | 180.0° |
C29 | C24 | C25 | C26 | 0.6° | 0.0° |
C24 | C29 | C30 | C28 | 178.8° | 180.0° |
C24 | C29 | C28 | N27 | 0.7° | 0.1° |
C24 | C29 | C28 | H2 | 179.3° | 179.9° |
C29 | C24 | C25 | H19 | 179.4° | 179.9° |
C24 | C29 | C30 | H20 | 178.9° | 180.0° |
C25 | C26 | N27 | H1 | 180.0° | 180.0° |
C25 | C26 | N27 | C28 | 0.1° | 0.1° |
C30 | C29 | C28 | N27 | 179.5° | 179.9° |
C30 | C29 | C28 | H2 | 0.5° | 0.0° |
C29 | C30 | C31 | H21 | 179.6° | 180.0° |
C29 | C28 | N27 | C26 | 0.7° | 0.1° |
C29 | C28 | N27 | H2 | 180.0° | 179.9° |
C28 | C29 | C30 | H20 | 0.2° | 0.0° |
C26 | N27 | C28 | H2 | 179.3° | 180.0° |
N27 | C26 | C25 | H19 | 179.4° | 180.0° |
O09 | C08 | N10 | C11 | 4.4° | 2.6° |
O09 | C08 | N10 | H13 | 175.6° | 177.3° |
C08 | N10 | C11 | H13 | 180.0° | 179.9° |
C08 | N10 | C11 | C12 | 47.1° | 148.2° |
C08 | N10 | C11 | C19 | 130.3° | 31.8° |
C28 | N27 | C26 | H1 | 179.9° | 180.0° |
N10 | C11 | C12 | C19 | 177.2° | 180.0° |
N10 | C11 | C12 | C13 | 178.5° | 180.0° |
N10 | C11 | C19 | C18 | 178.8° | 179.7° |
N10 | C11 | C12 | H14 | 1.5° | 0.0° |
N10 | C11 | C19 | H18 | 1.2° | 0.1° |
C11 | C12 | C13 | H14 | 180.0° | 180.0° |
C12 | C11 | C19 | C18 | 1.3° | 0.3° |
C11 | C12 | C13 | O17 | 179.1° | 179.9° |
C11 | C12 | C13 | C14 | 0.5° | 0.3° |
C12 | C11 | N10 | H13 | 132.9° | 31.9° |
C12 | C11 | C19 | H18 | 178.7° | 179.9° |
C19 | C11 | C12 | C13 | 1.2° | 0.0° |
C11 | C19 | C18 | H18 | 180.0° | 179.8° |
C11 | C19 | C18 | C14 | 0.6° | 0.3° |
C19 | C11 | N10 | H13 | 49.7° | 148.1° |
C19 | C11 | C12 | H14 | 178.8° | 180.0° |
C11 | C19 | C18 | H17 | 179.4° | 179.8° |
C12 | C13 | O17 | C14 | 179.6° | 179.7° |
C12 | C13 | C14 | C18 | 0.1° | 0.3° |
C12 | C13 | O17 | C16 | 170.6° | 162.4° |
C12 | C13 | C14 | O15 | 179.8° | 179.7° |
C19 | C18 | C14 | C13 | 0.1° | 0.0° |
C19 | C18 | C14 | H17 | 180.0° | 180.0° |
C19 | C18 | C14 | O15 | 179.7° | 180.0° |
O17 | C13 | C14 | C18 | 179.8° | 180.0° |
O17 | C13 | C14 | O15 | 0.5° | 0.0° |
C13 | O17 | C16 | O15 | 14.8° | 27.1° |
O17 | C13 | C12 | H14 | 0.9° | 0.1° |
C13 | O17 | C16 | H15 | 134.2° | 145.7° |
C13 | O17 | C16 | H16 | 104.6° | 91.5° |
C13 | C14 | C18 | O15 | 179.6° | 180.0° |
C14 | C13 | O17 | C16 | 9.8° | 17.3° |
C13 | C14 | O15 | C16 | 8.7° | 17.2° |
C14 | C13 | C12 | H14 | 179.5° | 179.7° |
C13 | C14 | C18 | H17 | 179.9° | 180.0° |
C18 | C14 | O15 | C16 | 170.9° | 162.7° |
C14 | C18 | C19 | H18 | 179.4° | 179.9° |
O17 | C16 | O15 | C14 | 14.3° | 27.1° |
O17 | C16 | O15 | H15 | 119.4° | 118.6° |
O17 | C16 | O15 | H16 | 119.4° | 118.7° |
O17 | C16 | H15 | H16 | 121.8° | 122.9° |
C14 | O15 | C16 | H15 | 133.7° | 145.7° |
C14 | O15 | C16 | H16 | 105.1° | 91.6° |
O15 | C14 | C18 | H17 | 0.3° | 0.0° |
O15 | C16 | H15 | H16 | 121.8° | 122.7° |
H1 | C26 | C25 | H19 | 0.6° | 0.1° |
H3 | C01 | H4 | H5 | 120.0° | 120.1° |
H3 | C01 | C02 | H6 | 61.0° | 170.5° |
H4 | C01 | C02 | H6 | 179.0° | 69.5° |
H5 | C01 | C02 | H6 | 59.0° | 50.5° |
H6 | C02 | C03 | H7 | 77.2° | 49.3° |
H6 | C02 | C03 | H8 | 41.3° | 169.7° |
H9 | C05 | C06 | H11 | 42.8° | 49.5° |
H9 | C05 | C06 | H12 | 163.0° | 71.2° |
H10 | C05 | C06 | H11 | 76.1° | 170.0° |
H10 | C05 | C06 | H12 | 44.1° | 49.3° |
H17 | C18 | C19 | H18 | 0.6° | 0.0° |
H20 | C30 | C31 | H21 | 0.4° | 0.0° |
H21 | C31 | C32 | H22 | 0.2° | 0.1° |