WG0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C28 | C11 | sing | 1.51Å | 1.48Å | |
S1 | C2 | sing | 1.75Å | 1.73Å | Aromatic |
S1 | C3 | sing | 1.71Å | 1.71Å | Aromatic |
C11 | N27 | doub | 1.31Å | 1.31Å | Aromatic |
C11 | N9 | sing | 1.35Å | 1.40Å | Aromatic |
N27 | N21 | sing | 1.29Å | 1.40Å | Aromatic |
C6 | C2 | sing | 1.51Å | 1.50Å | |
C2 | C4 | doub | 1.32Å | 1.37Å | Aromatic |
N9 | C3 | sing | 1.40Å | 1.38Å | |
N9 | C19 | sing | 1.36Å | 1.37Å | Aromatic |
C3 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
N21 | C19 | doub | 1.30Å | 1.31Å | Aromatic |
C19 | C20 | sing | 1.51Å | 1.49Å | |
C4 | C5 | sing | 1.45Å | 1.44Å | Aromatic |
C4 | C7 | sing | 1.51Å | 1.51Å | |
C5 | C8 | sing | 1.48Å | 1.46Å | |
O24 | C23 | doub | 1.21Å | 1.23Å | |
C20 | C22 | sing | 1.53Å | 1.52Å | |
C20 | N10 | sing | 1.46Å | 1.47Å | |
C23 | C22 | sing | 1.51Å | 1.52Å | |
C8 | N10 | doub | 1.29Å | 1.29Å | |
C8 | C12 | sing | 1.48Å | 1.49Å | |
C17 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C15 | CL1 | sing | 1.74Å | 1.74Å | |
C16 | H1 | sing | 1.08Å | 1.08Å | |
C17 | H2 | sing | 1.08Å | 1.08Å | |
C13 | H3 | sing | 1.08Å | 1.08Å | |
C14 | H4 | sing | 1.08Å | 1.08Å | |
C7 | H5 | sing | 1.09Å | 1.10Å | |
C7 | H6 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C6 | H8 | sing | 1.09Å | 1.10Å | |
C6 | H9 | sing | 1.09Å | 1.10Å | |
C6 | H10 | sing | 1.09Å | 1.10Å | |
C28 | H11 | sing | 1.09Å | 1.10Å | |
C28 | H12 | sing | 1.09Å | 1.10Å | |
C28 | H13 | sing | 1.09Å | 1.10Å | |
C20 | H14 | sing | 1.09Å | 1.10Å | |
C22 | H15 | sing | 1.09Å | 1.10Å | |
C22 | H16 | sing | 1.09Å | 1.10Å | |
C23 | O1 | sing | 1.34Å | 1.34Å | |
O1 | H17 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C28 | C11 | N27 | 126.2° | 126.6° |
C28 | C11 | N9 | 123.3° | 126.6° |
C11 | C28 | H11 | 109.5° | 109.5° |
C11 | C28 | H12 | 109.5° | 109.5° |
C11 | C28 | H13 | 109.5° | 109.5° |
C2 | S1 | C3 | 91.6° | 92.7° |
S1 | C2 | C6 | 118.3° | 124.7° |
S1 | C2 | C4 | 112.6° | 110.7° |
S1 | C3 | N9 | 120.8° | 124.9° |
S1 | C3 | C5 | 112.4° | 111.0° |
N27 | C11 | N9 | 110.5° | 106.8° |
C11 | N27 | N21 | 107.6° | 109.9° |
C11 | N9 | C3 | 137.4° | 129.0° |
C11 | N9 | C19 | 103.1° | 106.5° |
N27 | N21 | C19 | 106.5° | 109.7° |
C6 | C2 | C4 | 129.1° | 124.7° |
C2 | C6 | H8 | 109.5° | 109.5° |
C2 | C6 | H9 | 109.5° | 109.5° |
C2 | C6 | H10 | 109.5° | 109.5° |
C2 | C4 | C5 | 113.0° | 113.9° |
C2 | C4 | C7 | 121.9° | 123.1° |
C3 | N9 | C19 | 119.4° | 124.5° |
N9 | C3 | C5 | 126.7° | 124.1° |
N9 | C19 | N21 | 112.3° | 107.1° |
N9 | C19 | C20 | 122.4° | 125.1° |
C3 | C5 | C4 | 110.2° | 111.8° |
C3 | C5 | C8 | 122.2° | 124.8° |
N21 | C19 | C20 | 125.3° | 127.8° |
C19 | C20 | C22 | 106.0° | 109.5° |
C19 | C20 | N10 | 109.4° | 109.1° |
C19 | C20 | H14 | 109.8° | 109.5° |
C5 | C4 | C7 | 125.1° | 123.0° |
C4 | C5 | C8 | 127.6° | 123.5° |
C4 | C7 | H5 | 109.5° | 109.4° |
C4 | C7 | H6 | 109.5° | 109.4° |
C4 | C7 | H7 | 109.5° | 109.4° |
C5 | C8 | N10 | 122.4° | 126.0° |
C5 | C8 | C12 | 118.6° | 117.0° |
O24 | C23 | C22 | 122.8° | 120.0° |
O24 | C23 | O1 | 122.4° | 120.0° |
C22 | C20 | N10 | 112.4° | 109.5° |
C20 | C22 | C23 | 123.2° | 109.5° |
C22 | C20 | H14 | 109.3° | 109.5° |
C20 | C22 | H15 | 105.9° | 109.5° |
C20 | C22 | H16 | 105.9° | 109.5° |
C20 | N10 | C8 | 121.1° | 122.4° |
N10 | C20 | H14 | 110.0° | 109.5° |
C23 | C22 | H15 | 105.9° | 109.5° |
C23 | C22 | H16 | 105.9° | 109.5° |
C22 | C23 | O1 | 114.8° | 120.0° |
N10 | C8 | C12 | 119.0° | 117.0° |
C8 | C12 | C17 | 121.1° | 120.1° |
C8 | C12 | C14 | 120.4° | 120.2° |
C12 | C17 | C16 | 120.8° | 119.9° |
C17 | C12 | C14 | 118.5° | 119.8° |
C12 | C17 | H2 | 119.6° | 120.1° |
C17 | C16 | C15 | 119.4° | 120.1° |
C17 | C16 | H1 | 120.3° | 119.9° |
C16 | C17 | H2 | 119.6° | 120.0° |
C12 | C14 | C13 | 121.0° | 119.9° |
C12 | C14 | H4 | 119.5° | 120.0° |
C16 | C15 | C13 | 121.1° | 120.3° |
C16 | C15 | CL1 | 119.6° | 119.9° |
C15 | C16 | H1 | 120.3° | 120.0° |
C14 | C13 | C15 | 119.2° | 120.1° |
C14 | C13 | H3 | 120.4° | 119.9° |
C13 | C14 | H4 | 119.5° | 120.0° |
C13 | C15 | CL1 | 119.3° | 119.8° |
C15 | C13 | H3 | 120.4° | 120.0° |
H5 | C7 | H6 | 109.4° | 109.5° |
H5 | C7 | H7 | 109.5° | 109.5° |
H6 | C7 | H7 | 109.5° | 109.5° |
H8 | C6 | H9 | 109.4° | 109.4° |
H8 | C6 | H10 | 109.5° | 109.4° |
H9 | C6 | H10 | 109.5° | 109.5° |
H11 | C28 | H12 | 109.4° | 109.4° |
H11 | C28 | H13 | 109.5° | 109.5° |
H12 | C28 | H13 | 109.5° | 109.5° |
H15 | C22 | H16 | 109.5° | 109.5° |
C23 | O1 | H17 | 109.5° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C28 | C11 | N27 | N9 | 178.4° | 180.0° |
C28 | C11 | N27 | N21 | 179.4° | 179.8° |
C28 | C11 | N9 | C3 | 3.0° | 0.8° |
C28 | C11 | N9 | C19 | 179.5° | 179.5° |
C11 | C28 | H11 | H12 | 120.0° | 120.0° |
C11 | C28 | H11 | H13 | 120.0° | 120.0° |
C11 | C28 | H12 | H13 | 120.0° | 120.0° |
S1 | C2 | C6 | C4 | 178.9° | 180.0° |
C2 | S1 | C3 | N9 | 177.7° | 176.8° |
C2 | S1 | C3 | C5 | 4.4° | 1.5° |
S1 | C2 | C4 | C5 | 3.1° | 0.3° |
S1 | C2 | C4 | C7 | 175.6° | 179.8° |
S1 | C2 | C6 | H8 | 0.0° | 90.0° |
S1 | C2 | C6 | H9 | 120.0° | 30.0° |
S1 | C2 | C6 | H10 | 120.0° | 150.0° |
S1 | C3 | N9 | C11 | 41.3° | 35.3° |
C3 | S1 | C2 | C6 | 176.6° | 179.3° |
C3 | S1 | C2 | C4 | 4.3° | 0.7° |
S1 | C3 | N9 | C5 | 177.5° | 178.1° |
S1 | C3 | N9 | C19 | 134.8° | 144.3° |
S1 | C3 | C5 | C4 | 3.5° | 1.9° |
S1 | C3 | C5 | C8 | 176.8° | 177.8° |
N27 | C11 | N9 | C3 | 178.5° | 179.3° |
N27 | C11 | N9 | C19 | 2.0° | 0.4° |
C11 | N27 | N21 | C19 | 0.5° | 0.2° |
N27 | C11 | C28 | H11 | 0.0° | 90.1° |
N27 | C11 | C28 | H12 | 120.0° | 150.0° |
N27 | C11 | C28 | H13 | 120.0° | 30.0° |
N9 | C11 | N27 | N21 | 1.0° | 0.2° |
C11 | N9 | C3 | C19 | 176.1° | 179.7° |
C11 | N9 | C3 | C5 | 141.2° | 146.6° |
C11 | N9 | C19 | N21 | 2.4° | 0.6° |
C11 | N9 | C19 | C20 | 179.7° | 179.0° |
N9 | C11 | C28 | H11 | 178.2° | 90.0° |
N9 | C11 | C28 | H12 | 58.2° | 30.0° |
N9 | C11 | C28 | H13 | 61.8° | 150.0° |
N27 | N21 | C19 | N9 | 1.9° | 0.5° |
N27 | N21 | C19 | C20 | 179.1° | 179.1° |
C6 | C2 | C4 | C5 | 178.0° | 179.8° |
C6 | C2 | C4 | C7 | 3.3° | 0.2° |
C2 | C6 | H8 | H9 | 120.0° | 120.1° |
C2 | C6 | H8 | H10 | 120.0° | 120.0° |
C2 | C6 | H9 | H10 | 120.0° | 120.1° |
C2 | C4 | C5 | C3 | 0.2° | 1.4° |
C2 | C4 | C5 | C7 | 178.6° | 180.0° |
C2 | C4 | C5 | C8 | 180.0° | 178.3° |
C2 | C4 | C7 | H5 | 90.7° | 84.8° |
C2 | C4 | C7 | H6 | 149.3° | 35.2° |
C2 | C4 | C7 | H7 | 29.3° | 155.2° |
C4 | C2 | C6 | H8 | 178.9° | 90.0° |
C4 | C2 | C6 | H9 | 61.1° | 150.0° |
C4 | C2 | C6 | H10 | 58.9° | 29.9° |
C3 | N9 | C19 | N21 | 179.7° | 179.2° |
C3 | N9 | C19 | C20 | 3.0° | 1.3° |
N9 | C3 | C5 | C4 | 178.8° | 176.5° |
N9 | C3 | C5 | C8 | 0.9° | 3.9° |
C19 | N9 | C3 | C5 | 42.7° | 33.8° |
N9 | C19 | N21 | C20 | 177.2° | 179.5° |
N9 | C19 | C20 | C22 | 173.1° | 60.3° |
N9 | C19 | C20 | N10 | 65.6° | 59.6° |
N9 | C19 | C20 | H14 | 55.2° | 179.5° |
C3 | C5 | C4 | C8 | 179.7° | 179.7° |
C3 | C5 | C4 | C7 | 178.9° | 178.6° |
C3 | C5 | C8 | N10 | 42.9° | 37.7° |
C3 | C5 | C8 | C12 | 137.4° | 142.0° |
N21 | C19 | C20 | C22 | 10.0° | 120.2° |
N21 | C19 | C20 | N10 | 111.4° | 119.9° |
N21 | C19 | C20 | H14 | 127.9° | 0.0° |
C19 | C20 | C22 | N10 | 119.4° | 119.7° |
C19 | C20 | C22 | H14 | 118.2° | 120.2° |
C19 | C20 | N10 | H14 | 120.6° | 119.9° |
C19 | C20 | C22 | C23 | 85.1° | 175.0° |
C19 | C20 | N10 | C8 | 66.0° | 62.4° |
C19 | C20 | C22 | H15 | 153.0° | 65.0° |
C19 | C20 | C22 | H16 | 36.8° | 55.0° |
C4 | C5 | C8 | N10 | 137.4° | 142.6° |
C4 | C5 | C8 | C12 | 42.3° | 37.7° |
C5 | C4 | C7 | H5 | 90.8° | 95.2° |
C5 | C4 | C7 | H6 | 29.2° | 144.8° |
C5 | C4 | C7 | H7 | 149.2° | 24.8° |
C7 | C4 | C5 | C8 | 1.4° | 1.7° |
C4 | C7 | H5 | H6 | 120.0° | 119.9° |
C4 | C7 | H5 | H7 | 120.0° | 120.0° |
C4 | C7 | H6 | H7 | 120.0° | 120.0° |
C5 | C8 | N10 | C20 | 1.7° | 4.7° |
C5 | C8 | N10 | C12 | 179.7° | 179.7° |
C5 | C8 | C12 | C17 | 40.3° | 148.0° |
C5 | C8 | C12 | C14 | 137.8° | 32.3° |
O24 | C23 | C22 | C20 | 16.4° | 0.0° |
O24 | C23 | C22 | O1 | 178.7° | 180.0° |
O24 | C23 | C22 | H15 | 105.5° | 120.0° |
O24 | C23 | C22 | H16 | 138.3° | 120.0° |
O24 | C23 | O1 | H17 | 0.0° | 0.0° |
C22 | C20 | N10 | H14 | 122.0° | 120.2° |
C20 | C22 | C23 | H15 | 121.9° | 120.0° |
C20 | C22 | C23 | H16 | 121.9° | 120.0° |
C22 | C20 | N10 | C8 | 176.6° | 57.5° |
C20 | C22 | H15 | H16 | 113.8° | 120.0° |
C20 | C22 | C23 | O1 | 165.0° | 180.0° |
N10 | C20 | C22 | C23 | 155.4° | 65.3° |
C20 | N10 | C8 | C12 | 178.6° | 175.6° |
N10 | C20 | C22 | H15 | 33.6° | 54.7° |
N10 | C20 | C22 | H16 | 82.7° | 174.6° |
C23 | C22 | C20 | H14 | 33.1° | 54.9° |
C23 | C22 | H15 | H16 | 113.8° | 120.0° |
C22 | C23 | O1 | H17 | 178.7° | 180.0° |
N10 | C8 | C12 | C17 | 139.9° | 32.3° |
N10 | C8 | C12 | C14 | 42.0° | 147.4° |
C8 | N10 | C20 | H14 | 54.6° | 177.7° |
C8 | C12 | C17 | C14 | 178.1° | 179.7° |
C8 | C12 | C17 | C16 | 179.6° | 180.0° |
C8 | C12 | C14 | C13 | 179.6° | 179.8° |
C8 | C12 | C17 | H2 | 0.4° | 0.1° |
C8 | C12 | C14 | H4 | 0.4° | 0.3° |
C12 | C17 | C16 | H2 | 180.0° | 179.9° |
C12 | C17 | C16 | C15 | 0.7° | 0.1° |
C17 | C12 | C14 | C13 | 1.4° | 0.5° |
C12 | C17 | C16 | H1 | 179.3° | 180.0° |
C17 | C12 | C14 | H4 | 178.6° | 180.0° |
C16 | C17 | C12 | C14 | 1.5° | 0.3° |
C17 | C16 | C15 | H1 | 180.0° | 179.9° |
C17 | C16 | C15 | C13 | 0.3° | 0.1° |
C17 | C16 | C15 | CL1 | 179.9° | 179.8° |
C12 | C14 | C13 | H4 | 180.0° | 179.5° |
C12 | C14 | C13 | C15 | 0.5° | 0.5° |
C14 | C12 | C17 | H2 | 178.5° | 179.8° |
C12 | C14 | C13 | H3 | 179.5° | 179.5° |
C16 | C15 | C13 | C14 | 0.3° | 0.3° |
C16 | C15 | C13 | CL1 | 179.8° | 179.7° |
C15 | C16 | C17 | H2 | 179.4° | 180.0° |
C16 | C15 | C13 | H3 | 179.7° | 179.7° |
C14 | C13 | C15 | H3 | 180.0° | 180.0° |
C14 | C13 | C15 | CL1 | 179.8° | 180.0° |
C13 | C15 | C16 | H1 | 179.7° | 180.0° |
C15 | C13 | C14 | H4 | 179.5° | 179.9° |
CL1 | C15 | C16 | H1 | 0.1° | 0.3° |
CL1 | C15 | C13 | H3 | 0.1° | 0.0° |
H1 | C16 | C17 | H2 | 0.6° | 0.1° |
H3 | C13 | C14 | H4 | 0.5° | 0.1° |
H5 | C7 | H6 | H7 | 120.0° | 120.1° |
H8 | C6 | H9 | H10 | 120.0° | 119.9° |
H11 | C28 | H12 | H13 | 120.0° | 120.0° |
H14 | C20 | C22 | H15 | 88.8° | 174.8° |
H14 | C20 | C22 | H16 | 155.0° | 65.2° |
H15 | C22 | C23 | O1 | 73.2° | 60.0° |
H16 | C22 | C23 | O1 | 43.1° | 60.0° |