W8S
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
C31 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
C30 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
C33 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
C28 | C27 | doub | 1.38Å | 1.37Å | Aromatic |
C28 | C29 | sing | 1.51Å | 1.54Å | |
C27 | C26 | sing | 1.51Å | 1.54Å | |
C29 | N25 | sing | 1.47Å | 1.46Å | |
C26 | N25 | sing | 1.47Å | 1.46Å | |
N25 | C23 | sing | 1.35Å | 1.44Å | |
C12 | N11 | sing | 1.46Å | 1.45Å | |
C23 | O24 | doub | 1.22Å | 1.18Å | |
C23 | C22 | sing | 1.47Å | 1.53Å | |
O21 | C20 | sing | 1.36Å | 1.39Å | |
C22 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
C22 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
N11 | C13 | sing | 1.36Å | 1.33Å | Aromatic |
N11 | N10 | sing | 1.40Å | 1.37Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
N14 | C15 | sing | 1.39Å | 1.45Å | |
N14 | C13 | sing | 1.39Å | 1.46Å | |
C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C34 | doub | 1.36Å | 1.38Å | Aromatic |
N10 | C09 | doub | 1.32Å | 1.33Å | Aromatic |
C19 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
C17 | O18 | sing | 1.36Å | 1.39Å | |
C01 | O02 | sing | 1.43Å | 1.40Å | |
C34 | C09 | sing | 1.41Å | 1.40Å | Aromatic |
C09 | C05 | sing | 1.48Å | 1.52Å | |
C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
C04 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
C05 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
O02 | C03 | sing | 1.36Å | 1.40Å | |
C03 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | H1 | sing | 1.09Å | 1.10Å | |
C12 | H2 | sing | 1.09Å | 1.10Å | |
C12 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C04 | H7 | sing | 1.08Å | 1.08Å | |
C06 | H8 | sing | 1.08Å | 1.08Å | |
C07 | H9 | sing | 1.08Å | 1.08Å | |
C08 | H10 | sing | 1.08Å | 1.08Å | |
C16 | H11 | sing | 1.08Å | 1.08Å | |
C19 | H12 | sing | 1.08Å | 1.08Å | |
C26 | H13 | sing | 1.09Å | 1.10Å | |
C29 | H14 | sing | 1.09Å | 1.10Å | |
C30 | H15 | sing | 1.08Å | 1.08Å | |
C31 | H16 | sing | 1.08Å | 1.08Å | |
C32 | H17 | sing | 1.08Å | 1.08Å | |
C33 | H18 | sing | 1.08Å | 1.08Å | |
C34 | H19 | sing | 1.08Å | 1.08Å | |
N14 | H20 | sing | 0.97Å | 1.00Å | |
O18 | H21 | sing | 0.97Å | 0.95Å | |
O21 | H22 | sing | 0.97Å | 0.95Å | |
C26 | H23 | sing | 1.09Å | 1.10Å | |
C29 | H24 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C32 | C31 | C30 | 120.1° | 120.0° |
C31 | C32 | C33 | 120.5° | 119.9° |
C32 | C31 | H16 | 119.9° | 120.0° |
C31 | C32 | H17 | 119.7° | 120.1° |
C31 | C30 | C28 | 119.8° | 120.1° |
C31 | C30 | H15 | 120.1° | 120.0° |
C30 | C31 | H16 | 120.0° | 120.0° |
C32 | C33 | C27 | 119.0° | 120.1° |
C33 | C32 | H17 | 119.8° | 120.0° |
C32 | C33 | H18 | 120.5° | 119.9° |
C30 | C28 | C27 | 119.8° | 119.9° |
C30 | C28 | C29 | 130.6° | 131.2° |
C28 | C30 | H15 | 120.1° | 119.9° |
C33 | C27 | C28 | 120.7° | 119.9° |
C33 | C27 | C26 | 130.3° | 131.2° |
C27 | C33 | H18 | 120.5° | 120.0° |
C27 | C28 | C29 | 109.5° | 108.9° |
C28 | C27 | C26 | 109.0° | 108.8° |
C28 | C29 | N25 | 105.1° | 107.7° |
C28 | C29 | H14 | 110.5° | 109.8° |
C28 | C29 | H24 | 110.6° | 109.8° |
C27 | C26 | N25 | 105.6° | 107.7° |
C27 | C26 | H13 | 110.4° | 109.8° |
C27 | C26 | H23 | 110.4° | 109.9° |
C29 | N25 | C26 | 109.7° | 106.9° |
C29 | N25 | C23 | 125.1° | 126.5° |
N25 | C29 | H14 | 110.6° | 109.8° |
N25 | C29 | H24 | 110.5° | 109.8° |
C26 | N25 | C23 | 125.2° | 126.6° |
N25 | C26 | H13 | 110.4° | 109.8° |
N25 | C26 | H23 | 110.4° | 109.8° |
N25 | C23 | O24 | 119.6° | 120.0° |
N25 | C23 | C22 | 120.7° | 120.0° |
C12 | N11 | C13 | 127.8° | 126.0° |
C12 | N11 | N10 | 121.9° | 125.9° |
N11 | C12 | H1 | 109.5° | 109.5° |
N11 | C12 | H2 | 109.5° | 109.5° |
N11 | C12 | H3 | 109.5° | 109.5° |
O24 | C23 | C22 | 119.7° | 120.0° |
C23 | C22 | C20 | 119.0° | 120.2° |
C23 | C22 | C15 | 119.8° | 120.3° |
O21 | C20 | C22 | 120.3° | 120.1° |
O21 | C20 | C19 | 121.1° | 120.1° |
C20 | O21 | H22 | 109.5° | 114.0° |
C20 | C22 | C15 | 121.2° | 119.6° |
C22 | C20 | C19 | 118.6° | 119.8° |
C22 | C15 | N14 | 119.2° | 120.1° |
C22 | C15 | C16 | 120.1° | 119.8° |
C13 | N11 | N10 | 110.3° | 108.0° |
N11 | C13 | N14 | 127.1° | 126.1° |
N11 | C13 | C34 | 107.4° | 107.7° |
N11 | N10 | C09 | 107.4° | 108.3° |
C20 | C19 | C17 | 120.9° | 120.2° |
C20 | C19 | H12 | 119.6° | 119.9° |
C15 | N14 | C13 | 121.5° | 120.0° |
N14 | C15 | C16 | 120.7° | 120.1° |
C15 | N14 | H20 | 119.2° | 120.0° |
N14 | C13 | C34 | 125.5° | 126.2° |
C13 | N14 | H20 | 119.3° | 120.1° |
C15 | C16 | C17 | 118.4° | 120.2° |
C15 | C16 | H11 | 120.8° | 119.9° |
C13 | C34 | C09 | 106.5° | 107.7° |
C13 | C34 | H19 | 126.8° | 126.1° |
N10 | C09 | C34 | 108.5° | 108.2° |
N10 | C09 | C05 | 122.1° | 125.9° |
C19 | C17 | C16 | 120.8° | 120.4° |
C19 | C17 | O18 | 117.1° | 119.8° |
C17 | C19 | H12 | 119.5° | 119.9° |
C16 | C17 | O18 | 122.1° | 119.8° |
C17 | C16 | H11 | 120.8° | 119.9° |
C17 | O18 | H21 | 109.5° | 114.0° |
C01 | O02 | C03 | 114.9° | 116.9° |
O02 | C01 | H4 | 109.5° | 109.4° |
O02 | C01 | H5 | 109.5° | 109.5° |
O02 | C01 | H6 | 109.4° | 109.4° |
C34 | C09 | C05 | 129.4° | 125.9° |
C09 | C34 | H19 | 126.8° | 126.1° |
C09 | C05 | C04 | 117.5° | 120.1° |
C09 | C05 | C06 | 121.3° | 120.1° |
C05 | C04 | C03 | 120.1° | 119.8° |
C04 | C05 | C06 | 121.2° | 119.8° |
C05 | C04 | H7 | 119.9° | 120.1° |
C04 | C03 | O02 | 120.3° | 119.9° |
C04 | C03 | C08 | 119.3° | 120.0° |
C03 | C04 | H7 | 120.0° | 120.1° |
C05 | C06 | C07 | 118.5° | 120.0° |
C05 | C06 | H8 | 120.7° | 120.0° |
O02 | C03 | C08 | 120.4° | 120.0° |
C03 | C08 | C07 | 120.4° | 120.2° |
C03 | C08 | H10 | 119.8° | 119.9° |
C06 | C07 | C08 | 120.6° | 120.2° |
C07 | C06 | H8 | 120.8° | 120.0° |
C06 | C07 | H9 | 119.7° | 119.9° |
C08 | C07 | H9 | 119.7° | 119.9° |
C07 | C08 | H10 | 119.9° | 119.9° |
H1 | C12 | H2 | 109.4° | 109.5° |
H1 | C12 | H3 | 109.5° | 109.4° |
H2 | C12 | H3 | 109.5° | 109.5° |
H4 | C01 | H5 | 109.4° | 109.5° |
H4 | C01 | H6 | 109.5° | 109.4° |
H5 | C01 | H6 | 109.5° | 109.6° |
H13 | C26 | H23 | 109.4° | 109.8° |
H14 | C29 | H24 | 109.4° | 109.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C32 | C31 | C30 | H16 | 180.0° | 180.0° |
C31 | C32 | C33 | H17 | 180.0° | 179.9° |
C32 | C31 | C30 | C28 | 0.2° | 0.0° |
C31 | C32 | C33 | C27 | 0.7° | 0.0° |
C32 | C31 | C30 | H15 | 179.7° | 179.9° |
C31 | C32 | C33 | H18 | 179.3° | 180.0° |
C30 | C31 | C32 | C33 | 0.6° | 0.0° |
C31 | C30 | C28 | H15 | 180.0° | 179.9° |
C31 | C30 | C28 | C27 | 0.1° | 0.1° |
C31 | C30 | C28 | C29 | 179.4° | 179.9° |
C30 | C31 | C32 | H17 | 179.4° | 179.9° |
C32 | C33 | C27 | H18 | 180.0° | 179.9° |
C32 | C33 | C27 | C28 | 0.4° | 0.1° |
C32 | C33 | C27 | C26 | 179.9° | 180.0° |
C33 | C32 | C31 | H16 | 179.4° | 180.0° |
C30 | C28 | C27 | C33 | 0.0° | 0.1° |
C30 | C28 | C27 | C29 | 179.6° | 179.9° |
C30 | C28 | C27 | C26 | 179.8° | 179.9° |
C30 | C28 | C29 | N25 | 174.1° | 179.9° |
C30 | C28 | C29 | H14 | 54.8° | 60.3° |
C28 | C30 | C31 | H16 | 179.8° | 179.9° |
C30 | C28 | C29 | H24 | 66.6° | 60.6° |
C33 | C27 | C28 | C26 | 179.8° | 180.0° |
C33 | C27 | C28 | C29 | 179.6° | 180.0° |
C33 | C27 | C26 | N25 | 173.8° | 180.0° |
C33 | C27 | C26 | H13 | 66.8° | 60.4° |
C27 | C33 | C32 | H17 | 179.3° | 179.9° |
C33 | C27 | C26 | H23 | 54.4° | 60.4° |
C27 | C28 | C29 | N25 | 5.4° | 0.0° |
C28 | C27 | C26 | N25 | 6.5° | 0.0° |
C28 | C27 | C26 | H13 | 113.0° | 119.5° |
C27 | C28 | C29 | H14 | 124.8° | 119.5° |
C27 | C28 | C30 | H15 | 180.0° | 180.0° |
C28 | C27 | C33 | H18 | 179.6° | 180.0° |
C28 | C27 | C26 | H23 | 125.9° | 119.6° |
C27 | C28 | C29 | H24 | 113.9° | 119.6° |
C29 | C28 | C27 | C26 | 0.6° | 0.0° |
C28 | C29 | N25 | H14 | 119.3° | 119.6° |
C28 | C29 | N25 | H24 | 119.3° | 119.5° |
C28 | C29 | N25 | C26 | 9.6° | 0.0° |
C28 | C29 | N25 | C23 | 170.6° | 179.9° |
C28 | C29 | H14 | H24 | 122.0° | 120.9° |
C29 | C28 | C30 | H15 | 0.5° | 0.2° |
C27 | C26 | N25 | C29 | 10.0° | 0.0° |
C27 | C26 | N25 | H13 | 119.4° | 119.5° |
C27 | C26 | N25 | H23 | 119.4° | 119.6° |
C27 | C26 | N25 | C23 | 170.2° | 180.0° |
C27 | C26 | H13 | H23 | 121.8° | 120.9° |
C26 | C27 | C33 | H18 | 0.1° | 0.0° |
C29 | N25 | C26 | C23 | 179.8° | 180.0° |
C29 | N25 | C23 | O24 | 0.2° | 180.0° |
C29 | N25 | C23 | C22 | 178.8° | 0.0° |
C29 | N25 | C26 | H13 | 109.4° | 119.5° |
N25 | C29 | H14 | H24 | 122.0° | 120.9° |
C29 | N25 | C26 | H23 | 129.4° | 119.6° |
C26 | N25 | C23 | O24 | 180.0° | 0.0° |
C26 | N25 | C23 | C22 | 1.0° | 180.0° |
N25 | C26 | H13 | H23 | 121.8° | 120.9° |
C26 | N25 | C29 | H14 | 128.9° | 119.6° |
C26 | N25 | C29 | H24 | 109.8° | 119.5° |
N25 | C23 | O24 | C22 | 179.0° | 180.0° |
N25 | C23 | C22 | C20 | 107.6° | 90.0° |
N25 | C23 | C22 | C15 | 73.6° | 90.0° |
C23 | N25 | C26 | H13 | 70.4° | 60.4° |
C23 | N25 | C29 | H14 | 51.3° | 60.5° |
C23 | N25 | C26 | H23 | 50.8° | 60.4° |
C23 | N25 | C29 | H24 | 70.1° | 60.4° |
C12 | N11 | C13 | N10 | 178.4° | 180.0° |
C12 | N11 | C13 | N14 | 2.2° | 0.2° |
C12 | N11 | C13 | C34 | 179.7° | 180.0° |
C12 | N11 | N10 | C09 | 179.9° | 179.8° |
N11 | C12 | H1 | H2 | 120.0° | 120.1° |
N11 | C12 | H1 | H3 | 120.0° | 120.0° |
N11 | C12 | H2 | H3 | 120.0° | 120.0° |
O24 | C23 | C22 | C20 | 73.4° | 90.0° |
O24 | C23 | C22 | C15 | 105.4° | 90.0° |
C23 | C22 | C20 | O21 | 0.9° | 0.1° |
C23 | C22 | C20 | C15 | 178.8° | 180.0° |
C23 | C22 | C20 | C19 | 179.0° | 180.0° |
C23 | C22 | C15 | N14 | 2.1° | 0.2° |
C23 | C22 | C15 | C16 | 179.7° | 180.0° |
O21 | C20 | C22 | C19 | 179.9° | 179.9° |
O21 | C20 | C22 | C15 | 179.7° | 180.0° |
O21 | C20 | C19 | C17 | 179.9° | 180.0° |
O21 | C20 | C19 | H12 | 0.1° | 0.1° |
C20 | C22 | C15 | N14 | 179.1° | 179.7° |
C20 | C22 | C15 | C16 | 0.9° | 0.0° |
C22 | C20 | C19 | C17 | 0.2° | 0.1° |
C22 | C20 | C19 | H12 | 179.8° | 179.9° |
C22 | C20 | O21 | H22 | 180.0° | 90.0° |
C15 | C22 | C20 | C19 | 0.2° | 0.1° |
C22 | C15 | N14 | C16 | 178.2° | 179.8° |
C22 | C15 | N14 | C13 | 175.8° | 139.3° |
C22 | C15 | C16 | C17 | 1.1° | 0.0° |
C22 | C15 | C16 | H11 | 178.9° | 180.0° |
C22 | C15 | N14 | H20 | 4.2° | 40.7° |
N11 | C13 | N14 | C15 | 76.7° | 173.3° |
N11 | C13 | N14 | C34 | 177.8° | 179.8° |
C13 | N11 | N10 | C09 | 1.6° | 0.2° |
N11 | C13 | C34 | C09 | 0.5° | 0.2° |
C13 | N11 | C12 | H1 | 178.3° | 90.0° |
C13 | N11 | C12 | H2 | 61.8° | 149.9° |
C13 | N11 | C12 | H3 | 58.2° | 29.9° |
N11 | C13 | C34 | H19 | 179.5° | 179.8° |
N11 | C13 | N14 | H20 | 103.2° | 6.8° |
N10 | N11 | C13 | N14 | 179.5° | 179.8° |
N10 | N11 | C13 | C34 | 1.3° | 0.0° |
N11 | N10 | C09 | C34 | 1.2° | 0.3° |
N11 | N10 | C09 | C05 | 179.7° | 180.0° |
N10 | N11 | C12 | H1 | 0.0° | 90.0° |
N10 | N11 | C12 | H2 | 120.0° | 30.0° |
N10 | N11 | C12 | H3 | 120.0° | 150.0° |
C20 | C19 | C17 | H12 | 180.0° | 180.0° |
C20 | C19 | C17 | C16 | 0.1° | 0.0° |
C20 | C19 | C17 | O18 | 180.0° | 180.0° |
C19 | C20 | O21 | H22 | 0.1° | 90.1° |
C15 | N14 | C13 | H20 | 180.0° | 180.0° |
C15 | N14 | C13 | C34 | 105.4° | 6.5° |
N14 | C15 | C16 | C17 | 179.3° | 179.8° |
N14 | C15 | C16 | H11 | 0.7° | 0.2° |
C13 | N14 | C15 | C16 | 2.5° | 41.0° |
N14 | C13 | C34 | C09 | 178.7° | 180.0° |
N14 | C13 | C34 | H19 | 1.3° | 0.0° |
C15 | C16 | C17 | C19 | 0.7° | 0.0° |
C15 | C16 | C17 | H11 | 180.0° | 180.0° |
C15 | C16 | C17 | O18 | 179.4° | 180.0° |
C16 | C15 | N14 | H20 | 177.5° | 139.1° |
C13 | C34 | C09 | N10 | 0.4° | 0.3° |
C13 | C34 | C09 | H19 | 180.0° | 180.0° |
C13 | C34 | C09 | C05 | 178.8° | 180.0° |
C34 | C13 | N14 | H20 | 74.6° | 173.4° |
N10 | C09 | C34 | C05 | 178.3° | 179.7° |
N10 | C09 | C05 | C04 | 25.5° | 0.3° |
N10 | C09 | C05 | C06 | 153.3° | 179.7° |
N10 | C09 | C34 | H19 | 179.6° | 179.7° |
C19 | C17 | C16 | O18 | 179.9° | 180.0° |
C19 | C17 | C16 | H11 | 179.3° | 180.0° |
C19 | C17 | O18 | H21 | 180.0° | 90.1° |
C16 | C17 | C19 | H12 | 179.9° | 180.0° |
C16 | C17 | O18 | H21 | 0.1° | 89.9° |
O18 | C17 | C16 | H11 | 0.6° | 0.0° |
O18 | C17 | C19 | H12 | 0.0° | 0.0° |
C01 | O02 | C03 | C04 | 6.1° | 179.8° |
C01 | O02 | C03 | C08 | 174.0° | 0.1° |
O02 | C01 | H4 | H5 | 120.0° | 120.0° |
O02 | C01 | H4 | H6 | 120.0° | 119.9° |
O02 | C01 | H5 | H6 | 120.0° | 120.0° |
C34 | C09 | C05 | C04 | 156.4° | 180.0° |
C34 | C09 | C05 | C06 | 24.8° | 0.0° |
C09 | C05 | C04 | C06 | 178.8° | 180.0° |
C09 | C05 | C04 | C03 | 179.1° | 180.0° |
C09 | C05 | C06 | C07 | 178.6° | 180.0° |
C09 | C05 | C04 | H7 | 0.9° | 0.0° |
C09 | C05 | C06 | H8 | 1.4° | 0.1° |
C05 | C09 | C34 | H19 | 1.2° | 0.0° |
C05 | C04 | C03 | H7 | 180.0° | 180.0° |
C05 | C04 | C03 | O02 | 179.4° | 179.7° |
C05 | C04 | C03 | C08 | 0.7° | 0.0° |
C04 | C05 | C06 | C07 | 0.2° | 0.0° |
C04 | C05 | C06 | H8 | 179.8° | 180.0° |
C03 | C04 | C05 | C06 | 0.3° | 0.0° |
C04 | C03 | O02 | C08 | 179.9° | 179.7° |
C04 | C03 | C08 | C07 | 0.7° | 0.0° |
C04 | C03 | C08 | H10 | 179.3° | 179.9° |
C05 | C06 | C07 | H8 | 180.0° | 179.9° |
C05 | C06 | C07 | C08 | 0.2° | 0.1° |
C06 | C05 | C04 | H7 | 179.7° | 180.0° |
C05 | C06 | C07 | H9 | 179.8° | 180.0° |
O02 | C03 | C08 | C07 | 179.4° | 179.7° |
C03 | O02 | C01 | H4 | 180.0° | 180.0° |
C03 | O02 | C01 | H5 | 60.0° | 60.0° |
C03 | O02 | C01 | H6 | 60.0° | 60.1° |
O02 | C03 | C04 | H7 | 0.6° | 0.3° |
O02 | C03 | C08 | H10 | 0.6° | 0.3° |
C03 | C08 | C07 | C06 | 0.3° | 0.1° |
C03 | C08 | C07 | H10 | 180.0° | 179.9° |
C08 | C03 | C04 | H7 | 179.3° | 180.0° |
C03 | C08 | C07 | H9 | 179.7° | 180.0° |
C06 | C07 | C08 | H9 | 180.0° | 180.0° |
C06 | C07 | C08 | H10 | 179.7° | 180.0° |
C08 | C07 | C06 | H8 | 179.8° | 180.0° |
H1 | C12 | H2 | H3 | 120.0° | 119.9° |
H4 | C01 | H5 | H6 | 120.0° | 120.0° |
H8 | C06 | C07 | H9 | 0.1° | 0.1° |
H9 | C07 | C08 | H10 | 0.3° | 0.1° |
H15 | C30 | C31 | H16 | 0.2° | 0.1° |
H16 | C31 | C32 | H17 | 0.6° | 0.1° |
H17 | C32 | C33 | H18 | 0.7° | 0.0° |