W13
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL1 | C2 | sing | 1.74Å | 1.75Å | |
C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
C2 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
C9 | C8 | sing | 1.53Å | 1.54Å | |
C9 | O10 | sing | 1.43Å | 1.44Å | |
C8 | C7 | sing | 1.53Å | 1.54Å | |
O10 | C11 | sing | 1.43Å | 1.45Å | |
C11 | C12 | sing | 1.53Å | 1.54Å | |
C5 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
C5 | N6 | sing | 1.40Å | 1.41Å | |
C12 | C7 | sing | 1.53Å | 1.53Å | |
C15 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
C15 | C16 | sing | 1.51Å | 1.51Å | |
C17 | C16 | sing | 1.53Å | 1.53Å | |
C17 | C18 | sing | 1.51Å | 1.51Å | |
C7 | N6 | sing | 1.47Å | 1.47Å | |
C13 | CL14 | sing | 1.74Å | 1.74Å | |
C16 | C30 | sing | 1.53Å | 1.53Å | |
O31 | C18 | doub | 1.22Å | 1.21Å | |
C18 | C19 | sing | 1.41Å | 1.42Å | |
C30 | C28 | sing | 1.51Å | 1.50Å | |
C19 | C28 | doub | 1.35Å | 1.36Å | |
C19 | S20 | sing | 1.76Å | 1.76Å | |
C28 | O29 | sing | 1.35Å | 1.35Å | |
S20 | C21 | sing | 1.76Å | 1.77Å | |
C27 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
C22 | CL23 | sing | 1.74Å | 1.74Å | |
C22 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C11 | H2 | sing | 1.09Å | 1.10Å | |
C11 | H3 | sing | 1.09Å | 1.10Å | |
C7 | H4 | sing | 1.09Å | 1.10Å | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.09Å | 1.10Å | |
C9 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
C3 | H11 | sing | 1.08Å | 1.08Å | |
N6 | H12 | sing | 0.97Å | 1.00Å | |
C16 | H13 | sing | 1.09Å | 1.10Å | |
C17 | H14 | sing | 1.09Å | 1.10Å | |
C17 | H15 | sing | 1.09Å | 1.10Å | |
C24 | H16 | sing | 1.08Å | 1.08Å | |
C25 | H17 | sing | 1.08Å | 1.08Å | |
C26 | H18 | sing | 1.08Å | 1.08Å | |
C27 | H19 | sing | 1.08Å | 1.08Å | |
O29 | H20 | sing | 0.97Å | 0.95Å | |
C30 | H21 | sing | 1.09Å | 1.10Å | |
C30 | H22 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL1 | C2 | C3 | 117.5° | 119.9° |
CL1 | C2 | C15 | 123.9° | 120.0° |
C4 | C3 | C2 | 121.8° | 120.0° |
C3 | C4 | C5 | 120.2° | 120.0° |
C3 | C4 | H1 | 119.9° | 120.0° |
C4 | C3 | H11 | 119.1° | 120.0° |
C3 | C2 | C15 | 118.5° | 120.1° |
C2 | C3 | H11 | 119.1° | 120.0° |
C4 | C5 | C13 | 118.4° | 119.8° |
C4 | C5 | N6 | 123.4° | 120.1° |
C5 | C4 | H1 | 119.9° | 120.0° |
C2 | C15 | C13 | 119.8° | 120.1° |
C2 | C15 | C16 | 123.6° | 119.9° |
C8 | C9 | O10 | 111.2° | 109.4° |
C9 | C8 | C7 | 110.4° | 109.1° |
C9 | C8 | H5 | 109.2° | 109.6° |
C9 | C8 | H6 | 109.2° | 109.6° |
C8 | C9 | H7 | 109.0° | 109.5° |
C8 | C9 | H8 | 109.1° | 109.5° |
C9 | O10 | C11 | 117.7° | 114.1° |
O10 | C9 | H7 | 109.0° | 109.5° |
O10 | C9 | H8 | 109.0° | 109.4° |
C8 | C7 | C12 | 114.6° | 109.1° |
C8 | C7 | N6 | 119.1° | 109.6° |
C8 | C7 | H4 | 101.4° | 109.6° |
C7 | C8 | H5 | 109.2° | 109.5° |
C7 | C8 | H6 | 109.3° | 109.5° |
O10 | C11 | C12 | 112.9° | 109.4° |
O10 | C11 | H2 | 108.6° | 109.5° |
O10 | C11 | H3 | 108.6° | 109.5° |
C11 | C12 | C7 | 108.9° | 109.2° |
C12 | C11 | H2 | 108.6° | 109.5° |
C12 | C11 | H3 | 108.6° | 109.4° |
C11 | C12 | H9 | 109.6° | 109.5° |
C11 | C12 | H10 | 109.6° | 109.5° |
C13 | C5 | N6 | 117.7° | 120.1° |
C5 | C13 | C15 | 121.2° | 119.9° |
C5 | C13 | CL14 | 118.8° | 120.0° |
C5 | N6 | C7 | 130.6° | 120.0° |
C5 | N6 | H12 | 104.0° | 120.0° |
C12 | C7 | N6 | 114.5° | 109.5° |
C12 | C7 | H4 | 101.4° | 109.6° |
C7 | C12 | H9 | 109.6° | 109.5° |
C7 | C12 | H10 | 109.6° | 109.5° |
C13 | C15 | C16 | 116.6° | 120.0° |
C15 | C13 | CL14 | 120.0° | 120.1° |
C15 | C16 | C17 | 116.8° | 109.6° |
C15 | C16 | C30 | 114.5° | 109.6° |
C15 | C16 | H13 | 103.3° | 109.5° |
C16 | C17 | C18 | 107.7° | 109.0° |
C17 | C16 | C30 | 113.6° | 108.9° |
C17 | C16 | H13 | 103.1° | 109.6° |
C16 | C17 | H14 | 109.9° | 109.5° |
C16 | C17 | H15 | 109.9° | 109.5° |
C17 | C18 | O31 | 118.9° | 119.7° |
C17 | C18 | C19 | 121.2° | 120.5° |
C18 | C17 | H14 | 109.9° | 109.6° |
C18 | C17 | H15 | 109.9° | 109.6° |
N6 | C7 | H4 | 101.9° | 109.5° |
C7 | N6 | H12 | 103.9° | 120.0° |
C16 | C30 | C28 | 109.2° | 109.5° |
C30 | C16 | H13 | 103.1° | 109.6° |
C16 | C30 | H21 | 109.5° | 109.5° |
C16 | C30 | H22 | 109.5° | 109.5° |
O31 | C18 | C19 | 119.9° | 119.7° |
C18 | C19 | C28 | 122.1° | 121.6° |
C18 | C19 | S20 | 118.3° | 119.2° |
C30 | C28 | C19 | 121.6° | 121.2° |
C30 | C28 | O29 | 117.3° | 119.3° |
C28 | C30 | H21 | 109.5° | 109.4° |
C28 | C30 | H22 | 109.5° | 109.5° |
C28 | C19 | S20 | 119.6° | 119.2° |
C19 | C28 | O29 | 121.1° | 119.5° |
C19 | S20 | C21 | 105.5° | 103.0° |
C28 | O29 | H20 | 109.5° | 113.9° |
S20 | C21 | C27 | 121.4° | 120.1° |
S20 | C21 | C22 | 119.3° | 120.1° |
C21 | C27 | C26 | 120.4° | 119.9° |
C27 | C21 | C22 | 119.3° | 119.8° |
C21 | C27 | H19 | 119.8° | 120.0° |
C27 | C26 | C25 | 120.1° | 120.1° |
C27 | C26 | H18 | 120.0° | 120.0° |
C26 | C27 | H19 | 119.8° | 120.0° |
C21 | C22 | CL23 | 120.4° | 120.0° |
C21 | C22 | C24 | 119.7° | 119.9° |
C26 | C25 | C24 | 120.0° | 120.1° |
C26 | C25 | H17 | 120.0° | 119.9° |
C25 | C26 | H18 | 120.0° | 119.9° |
CL23 | C22 | C24 | 119.9° | 120.1° |
C22 | C24 | C25 | 120.6° | 120.1° |
C22 | C24 | H16 | 119.7° | 120.0° |
C25 | C24 | H16 | 119.7° | 119.9° |
C24 | C25 | H17 | 120.0° | 119.9° |
H2 | C11 | H3 | 109.5° | 109.5° |
H5 | C8 | H6 | 109.5° | 109.5° |
H7 | C9 | H8 | 109.5° | 109.5° |
H9 | C12 | H10 | 109.5° | 109.6° |
H14 | C17 | H15 | 109.5° | 109.6° |
H21 | C30 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL1 | C2 | C3 | C4 | 178.6° | 180.0° |
CL1 | C2 | C3 | C15 | 177.8° | 179.4° |
CL1 | C2 | C15 | C13 | 178.2° | 179.7° |
CL1 | C2 | C15 | C16 | 0.5° | 0.5° |
CL1 | C2 | C3 | H11 | 1.4° | 0.0° |
C4 | C3 | C2 | H11 | 180.0° | 179.9° |
C3 | C4 | C5 | H1 | 180.0° | 179.7° |
C4 | C3 | C2 | C15 | 0.7° | 0.5° |
C3 | C4 | C5 | C13 | 4.0° | 0.4° |
C3 | C4 | C5 | N6 | 175.5° | 179.7° |
C2 | C3 | C4 | C5 | 1.6° | 0.1° |
C3 | C2 | C15 | C13 | 0.6° | 0.8° |
C3 | C2 | C15 | C16 | 178.2° | 180.0° |
C2 | C3 | C4 | H1 | 178.3° | 179.7° |
C4 | C5 | C13 | N6 | 172.0° | 179.9° |
C4 | C5 | C13 | C15 | 4.2° | 0.1° |
C4 | C5 | N6 | C7 | 38.7° | 0.1° |
C4 | C5 | C13 | CL14 | 177.9° | 180.0° |
C5 | C4 | C3 | H11 | 178.4° | 180.0° |
C4 | C5 | N6 | H12 | 161.5° | 180.0° |
C2 | C15 | C13 | C5 | 1.9° | 0.5° |
C2 | C15 | C13 | C16 | 178.9° | 179.2° |
C2 | C15 | C16 | C17 | 66.6° | 59.4° |
C2 | C15 | C13 | CL14 | 179.8° | 179.4° |
C2 | C15 | C16 | C30 | 69.7° | 60.0° |
C15 | C2 | C3 | H11 | 179.3° | 179.4° |
C2 | C15 | C16 | H13 | 178.9° | 179.7° |
C8 | C9 | O10 | H7 | 120.3° | 120.0° |
C8 | C9 | O10 | H8 | 120.3° | 120.0° |
C9 | C8 | C7 | H5 | 120.1° | 119.9° |
C9 | C8 | C7 | H6 | 120.1° | 120.0° |
C8 | C9 | O10 | C11 | 57.3° | 61.2° |
C9 | C8 | C7 | C12 | 46.6° | 57.0° |
C9 | C8 | C7 | N6 | 172.4° | 176.8° |
C9 | C8 | C7 | H4 | 61.8° | 63.0° |
C9 | C8 | H5 | H6 | 119.6° | 120.3° |
C8 | C9 | H7 | H8 | 119.2° | 120.0° |
O10 | C9 | C8 | C7 | 7.3° | 57.6° |
C9 | O10 | C11 | C12 | 49.3° | 61.2° |
C9 | O10 | C11 | H2 | 169.8° | 178.8° |
C9 | O10 | C11 | H3 | 71.2° | 58.8° |
O10 | C9 | C8 | H5 | 127.4° | 177.5° |
O10 | C9 | C8 | H6 | 112.9° | 62.3° |
O10 | C9 | H7 | H8 | 119.2° | 120.0° |
C8 | C7 | C12 | C11 | 54.1° | 56.9° |
C8 | C7 | N6 | C5 | 50.0° | 155.2° |
C8 | C7 | C12 | N6 | 142.8° | 119.9° |
C8 | C7 | C12 | H4 | 108.3° | 120.0° |
C8 | C7 | N6 | H4 | 110.4° | 120.2° |
C7 | C8 | H5 | H6 | 119.6° | 120.1° |
C7 | C8 | C9 | H7 | 127.5° | 62.4° |
C7 | C8 | C9 | H8 | 113.0° | 177.5° |
C8 | C7 | C12 | H9 | 174.0° | 176.9° |
C8 | C7 | C12 | H10 | 65.8° | 62.9° |
C8 | C7 | N6 | H12 | 172.8° | 24.7° |
O10 | C11 | C12 | H2 | 120.5° | 120.0° |
O10 | C11 | C12 | H3 | 120.5° | 120.0° |
O10 | C11 | C12 | C7 | 7.4° | 57.6° |
O10 | C11 | H2 | H3 | 118.5° | 120.1° |
C11 | O10 | C9 | H7 | 177.5° | 58.8° |
C11 | O10 | C9 | H8 | 63.0° | 178.8° |
O10 | C11 | C12 | H9 | 127.3° | 177.5° |
O10 | C11 | C12 | H10 | 112.5° | 62.3° |
C11 | C12 | C7 | H9 | 119.9° | 119.9° |
C11 | C12 | C7 | H10 | 119.9° | 119.9° |
C11 | C12 | C7 | N6 | 163.1° | 176.8° |
C12 | C11 | H2 | H3 | 118.4° | 120.0° |
C11 | C12 | C7 | H4 | 54.2° | 63.0° |
C11 | C12 | H9 | H10 | 120.3° | 120.1° |
C5 | C13 | C15 | CL14 | 177.9° | 180.0° |
C5 | C13 | C15 | C16 | 179.2° | 179.7° |
C13 | C5 | N6 | C7 | 149.7° | 180.0° |
C13 | C5 | C4 | H1 | 175.9° | 180.0° |
C13 | C5 | N6 | H12 | 27.0° | 0.1° |
C5 | N6 | C7 | C12 | 91.0° | 85.2° |
N6 | C5 | C13 | C15 | 176.2° | 180.0° |
C5 | N6 | C7 | H12 | 122.7° | 179.9° |
N6 | C5 | C13 | CL14 | 5.9° | 0.1° |
N6 | C5 | C4 | H1 | 4.5° | 0.1° |
C5 | N6 | C7 | H4 | 160.4° | 35.0° |
C12 | C7 | N6 | H4 | 108.6° | 120.2° |
C7 | C12 | C11 | H2 | 113.1° | 177.6° |
C7 | C12 | C11 | H3 | 128.0° | 62.4° |
C12 | C7 | C8 | H5 | 73.6° | 176.9° |
C12 | C7 | C8 | H6 | 166.7° | 63.0° |
C7 | C12 | H9 | H10 | 120.2° | 120.1° |
C12 | C7 | N6 | H12 | 31.7° | 94.9° |
C13 | C15 | C16 | C17 | 114.6° | 119.8° |
C13 | C15 | C16 | C30 | 109.1° | 120.8° |
C13 | C15 | C16 | H13 | 2.2° | 0.5° |
C15 | C16 | C17 | C30 | 136.6° | 119.8° |
C15 | C16 | C17 | H13 | 112.5° | 120.2° |
C15 | C16 | C17 | C18 | 169.8° | 176.7° |
C16 | C15 | C13 | CL14 | 1.3° | 0.2° |
C15 | C16 | C30 | H13 | 111.5° | 120.2° |
C15 | C16 | C30 | C28 | 168.6° | 177.4° |
C15 | C16 | C17 | H14 | 50.1° | 63.5° |
C15 | C16 | C17 | H15 | 70.5° | 56.8° |
C15 | C16 | C30 | H21 | 71.4° | 57.4° |
C15 | C16 | C30 | H22 | 48.7° | 62.6° |
C16 | C17 | C18 | H14 | 119.7° | 119.8° |
C16 | C17 | C18 | H15 | 119.7° | 119.8° |
C17 | C16 | C30 | H13 | 110.8° | 119.9° |
C16 | C17 | C18 | O31 | 152.9° | 151.2° |
C16 | C17 | C18 | C19 | 26.6° | 28.8° |
C17 | C16 | C30 | C28 | 53.7° | 57.6° |
C16 | C17 | H14 | H15 | 120.8° | 120.2° |
C17 | C16 | C30 | H21 | 66.3° | 62.4° |
C17 | C16 | C30 | H22 | 173.7° | 177.6° |
C18 | C17 | C16 | C30 | 53.6° | 56.8° |
C17 | C18 | O31 | C19 | 179.4° | 180.0° |
C17 | C18 | C19 | C28 | 0.1° | 0.2° |
C17 | C18 | C19 | S20 | 179.8° | 179.8° |
C18 | C17 | C16 | H13 | 57.3° | 63.1° |
C18 | C17 | H14 | H15 | 120.8° | 120.3° |
N6 | C7 | C8 | H5 | 67.4° | 63.2° |
N6 | C7 | C8 | H6 | 52.3° | 56.9° |
N6 | C7 | C12 | H9 | 43.2° | 63.2° |
N6 | C7 | C12 | H10 | 77.0° | 57.0° |
C16 | C30 | C28 | H21 | 120.0° | 120.0° |
C16 | C30 | C28 | H22 | 119.9° | 120.0° |
C16 | C30 | C28 | C19 | 25.6° | 29.8° |
C16 | C30 | C28 | O29 | 154.1° | 150.2° |
C30 | C16 | C17 | H14 | 173.3° | 176.7° |
C30 | C16 | C17 | H15 | 66.1° | 63.0° |
C16 | C30 | H21 | H22 | 120.1° | 120.0° |
O31 | C18 | C19 | C28 | 179.3° | 179.8° |
O31 | C18 | C19 | S20 | 0.3° | 0.2° |
O31 | C18 | C17 | H14 | 33.2° | 31.4° |
O31 | C18 | C17 | H15 | 87.4° | 88.9° |
C18 | C19 | C28 | C30 | 0.6° | 0.2° |
C18 | C19 | C28 | S20 | 179.6° | 180.0° |
C18 | C19 | C28 | O29 | 179.7° | 179.8° |
C18 | C19 | S20 | C21 | 86.6° | 66.1° |
C19 | C18 | C17 | H14 | 146.3° | 148.6° |
C19 | C18 | C17 | H15 | 93.2° | 91.1° |
C30 | C28 | C19 | O29 | 179.7° | 180.0° |
C30 | C28 | C19 | S20 | 179.1° | 179.8° |
C28 | C30 | C16 | H13 | 57.1° | 62.4° |
C30 | C28 | O29 | H20 | 180.0° | 174.6° |
C28 | C30 | H21 | H22 | 120.1° | 120.0° |
C28 | C19 | S20 | C21 | 93.0° | 113.9° |
C19 | C28 | O29 | H20 | 0.3° | 5.3° |
C19 | C28 | C30 | H21 | 94.4° | 90.2° |
C19 | C28 | C30 | H22 | 145.6° | 149.8° |
S20 | C19 | C28 | O29 | 0.6° | 0.2° |
C19 | S20 | C21 | C27 | 15.0° | 6.3° |
C19 | S20 | C21 | C22 | 163.7° | 173.9° |
O29 | C28 | C30 | H21 | 86.0° | 89.8° |
O29 | C28 | C30 | H22 | 34.1° | 30.2° |
S20 | C21 | C27 | C22 | 178.7° | 179.8° |
S20 | C21 | C27 | C26 | 177.8° | 179.8° |
S20 | C21 | C22 | CL23 | 2.1° | 0.0° |
S20 | C21 | C22 | C24 | 178.1° | 180.0° |
S20 | C21 | C27 | H19 | 2.2° | 0.0° |
C21 | C27 | C26 | H19 | 180.0° | 179.8° |
C21 | C27 | C26 | C25 | 0.0° | 0.5° |
C27 | C21 | C22 | CL23 | 179.2° | 179.7° |
C27 | C21 | C22 | C24 | 0.7° | 0.2° |
C21 | C27 | C26 | H18 | 180.0° | 179.7° |
C26 | C27 | C21 | C22 | 0.9° | 0.5° |
C27 | C26 | C25 | H18 | 180.0° | 179.7° |
C27 | C26 | C25 | C24 | 1.2° | 0.3° |
C27 | C26 | C25 | H17 | 178.8° | 179.8° |
C21 | C22 | CL23 | C24 | 179.9° | 180.0° |
C21 | C22 | C24 | C25 | 0.5° | 0.0° |
C21 | C22 | C24 | H16 | 179.5° | 180.0° |
C22 | C21 | C27 | H19 | 179.1° | 179.7° |
C26 | C25 | C24 | C22 | 1.5° | 0.0° |
C26 | C25 | C24 | H17 | 180.0° | 179.9° |
C26 | C25 | C24 | H16 | 178.5° | 180.0° |
C25 | C26 | C27 | H19 | 180.0° | 179.7° |
CL23 | C22 | C24 | C25 | 179.6° | 180.0° |
CL23 | C22 | C24 | H16 | 0.4° | 0.1° |
C22 | C24 | C25 | H16 | 180.0° | 180.0° |
C22 | C24 | C25 | H17 | 178.5° | 180.0° |
C24 | C25 | C26 | H18 | 178.8° | 180.0° |
H1 | C4 | C3 | H11 | 1.6° | 0.3° |
H2 | C11 | C12 | H9 | 6.8° | 62.4° |
H2 | C11 | C12 | H10 | 127.0° | 57.8° |
H3 | C11 | C12 | H9 | 112.1° | 57.6° |
H3 | C11 | C12 | H10 | 8.1° | 177.8° |
H4 | C7 | C8 | H5 | 178.1° | 57.0° |
H4 | C7 | C8 | H6 | 58.3° | 177.1° |
H4 | C7 | C12 | H9 | 65.7° | 56.9° |
H4 | C7 | C12 | H10 | 174.1° | 177.1° |
H4 | C7 | N6 | H12 | 76.9° | 145.0° |
H5 | C8 | C9 | H7 | 112.4° | 57.5° |
H5 | C8 | C9 | H8 | 7.1° | 62.6° |
H6 | C8 | C9 | H7 | 7.4° | 177.7° |
H6 | C8 | C9 | H8 | 126.9° | 57.7° |
H13 | C16 | C17 | H14 | 62.4° | 56.8° |
H13 | C16 | C17 | H15 | 177.0° | 177.0° |
H13 | C16 | C30 | H21 | 177.1° | 177.7° |
H13 | C16 | C30 | H22 | 62.8° | 57.7° |
H16 | C24 | C25 | H17 | 1.5° | 0.0° |
H17 | C25 | C26 | H18 | 1.2° | 0.0° |
H18 | C26 | C27 | H19 | 0.0° | 0.0° |