AWW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | C11 | sing | 1.53Å | 1.54Å | |
C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
C11 | C13 | sing | 1.51Å | 1.53Å | |
C11 | N10 | sing | 1.47Å | 1.47Å | |
S17 | C13 | sing | 1.76Å | 1.70Å | Aromatic |
S17 | C16 | sing | 1.76Å | 1.68Å | Aromatic |
C13 | C14 | doub | 1.34Å | 1.34Å | Aromatic |
C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
C16 | C18 | sing | 1.48Å | 1.39Å | |
C16 | C15 | doub | 1.35Å | 1.35Å | Aromatic |
C18 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.36Å | Aromatic |
N10 | C9 | sing | 1.38Å | 1.34Å | |
C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
C23 | C24 | sing | 1.51Å | 1.55Å | |
C9 | N8 | doub | 1.33Å | 1.35Å | Aromatic |
C9 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
N8 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
C2 | C3 | sing | 1.50Å | 1.41Å | |
C2 | C1 | sing | 1.50Å | 1.40Å | |
C3 | C4 | doub | 1.37Å | 1.40Å | Aromatic |
C6 | C7 | sing | 1.51Å | 1.53Å | |
C6 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
C31 | O30 | sing | 1.43Å | 1.44Å | |
C24 | O25 | sing | 1.43Å | 1.43Å | |
C1 | O30 | sing | 1.36Å | 1.37Å | |
C1 | C27 | doub | 1.31Å | 1.40Å | |
C4 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
C4 | C26 | sing | 1.50Å | 1.39Å | |
C27 | C26 | sing | 1.50Å | 1.40Å | |
C27 | O28 | sing | 1.36Å | 1.38Å | |
O28 | C29 | sing | 1.43Å | 1.43Å | |
C7 | H1 | sing | 1.09Å | 1.10Å | |
C7 | H2 | sing | 1.09Å | 1.10Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.08Å | 1.08Å | |
C20 | H5 | sing | 1.08Å | 1.08Å | |
C21 | H6 | sing | 1.08Å | 1.08Å | |
C22 | H7 | sing | 1.08Å | 1.08Å | |
C24 | H8 | sing | 1.09Å | 1.10Å | |
C24 | H9 | sing | 1.09Å | 1.10Å | |
C26 | H10 | sing | 1.09Å | 1.10Å | |
C26 | H11 | sing | 1.09Å | 1.10Å | |
C29 | H12 | sing | 1.09Å | 1.10Å | |
C29 | H13 | sing | 1.09Å | 1.10Å | |
C29 | H14 | sing | 1.09Å | 1.10Å | |
C31 | H15 | sing | 1.09Å | 1.10Å | |
C31 | H16 | sing | 1.09Å | 1.10Å | |
C31 | H17 | sing | 1.09Å | 1.10Å | |
C2 | H18 | sing | 1.09Å | 1.10Å | |
C2 | H19 | sing | 1.09Å | 1.10Å | |
N10 | H20 | sing | 0.97Å | 1.00Å | |
C11 | H21 | sing | 1.09Å | 1.10Å | |
C12 | H22 | sing | 1.09Å | 1.10Å | |
C12 | H23 | sing | 1.09Å | 1.10Å | |
C12 | H24 | sing | 1.09Å | 1.10Å | |
C14 | H25 | sing | 1.08Å | 1.08Å | |
C19 | H26 | sing | 1.08Å | 1.08Å | |
O25 | H27 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C11 | C13 | 108.1° | 109.5° |
C12 | C11 | N10 | 109.9° | 109.5° |
C12 | C11 | H21 | 109.2° | 109.5° |
C11 | C12 | H22 | 109.5° | 109.5° |
C11 | C12 | H23 | 109.4° | 109.5° |
C11 | C12 | H24 | 109.5° | 109.5° |
C19 | C20 | C21 | 118.9° | 120.1° |
C20 | C19 | C18 | 120.9° | 119.9° |
C19 | C20 | H5 | 120.5° | 119.9° |
C20 | C19 | H26 | 119.5° | 120.1° |
C20 | C21 | C22 | 120.2° | 120.3° |
C21 | C20 | H5 | 120.6° | 119.9° |
C20 | C21 | H6 | 119.9° | 119.9° |
C19 | C18 | C16 | 117.4° | 120.1° |
C19 | C18 | C23 | 120.7° | 119.7° |
C18 | C19 | H26 | 119.5° | 120.1° |
C13 | C11 | N10 | 109.9° | 109.5° |
C11 | C13 | S17 | 126.0° | 125.1° |
C11 | C13 | C14 | 125.5° | 125.2° |
C13 | C11 | H21 | 109.4° | 109.5° |
C11 | N10 | C9 | 123.2° | 120.0° |
C11 | N10 | H20 | 105.9° | 120.0° |
N10 | C11 | H21 | 110.2° | 109.5° |
C13 | S17 | C16 | 94.1° | 91.0° |
S17 | C13 | C14 | 108.6° | 109.7° |
S17 | C16 | C18 | 120.9° | 125.3° |
S17 | C16 | C15 | 108.2° | 109.5° |
C13 | C14 | C15 | 113.9° | 115.1° |
C13 | C14 | H25 | 123.0° | 122.4° |
C21 | C22 | C23 | 121.6° | 120.2° |
C22 | C21 | H6 | 119.9° | 119.9° |
C21 | C22 | H7 | 119.2° | 119.9° |
C18 | C16 | C15 | 130.8° | 125.3° |
C16 | C18 | C23 | 121.9° | 120.1° |
C16 | C15 | C14 | 115.1° | 114.7° |
C16 | C15 | H4 | 122.5° | 122.6° |
C18 | C23 | C22 | 117.8° | 119.9° |
C18 | C23 | C24 | 123.1° | 120.1° |
C14 | C15 | H4 | 122.4° | 122.7° |
C15 | C14 | H25 | 123.0° | 122.5° |
N10 | C9 | N8 | 117.9° | 120.5° |
N10 | C9 | C3 | 123.3° | 120.5° |
C9 | N10 | H20 | 106.0° | 120.0° |
C22 | C23 | C24 | 119.2° | 120.1° |
C23 | C22 | H7 | 119.2° | 119.9° |
C23 | C24 | O25 | 113.6° | 109.5° |
C23 | C24 | H8 | 108.4° | 109.5° |
C23 | C24 | H9 | 108.4° | 109.4° |
N8 | C9 | C3 | 118.8° | 119.0° |
C9 | N8 | C6 | 122.0° | 120.5° |
C9 | C3 | C2 | 124.0° | 119.6° |
C9 | C3 | C4 | 117.8° | 118.5° |
N8 | C6 | C7 | 120.3° | 119.1° |
N8 | C6 | N5 | 120.2° | 121.8° |
C3 | C2 | C1 | 121.3° | 111.5° |
C2 | C3 | C4 | 118.3° | 121.9° |
C3 | C2 | H18 | 106.5° | 109.1° |
C3 | C2 | H19 | 106.5° | 109.2° |
C2 | C1 | O30 | 123.0° | 118.4° |
C2 | C1 | C27 | 119.5° | 123.3° |
C1 | C2 | H18 | 106.4° | 108.6° |
C1 | C2 | H19 | 106.4° | 109.4° |
C3 | C4 | N5 | 120.2° | 119.0° |
C3 | C4 | C26 | 120.6° | 121.6° |
C7 | C6 | N5 | 119.6° | 119.1° |
C6 | C7 | H1 | 109.5° | 109.5° |
C6 | C7 | H2 | 109.5° | 109.4° |
C6 | C7 | H3 | 109.5° | 109.5° |
C6 | N5 | C4 | 121.2° | 121.1° |
C31 | O30 | C1 | 119.3° | 117.0° |
O30 | C31 | H15 | 109.5° | 109.5° |
O30 | C31 | H16 | 109.5° | 109.5° |
O30 | C31 | H17 | 109.5° | 109.5° |
O25 | C24 | H8 | 108.4° | 109.5° |
O25 | C24 | H9 | 108.4° | 109.5° |
C24 | O25 | H27 | 109.5° | 114.0° |
O30 | C1 | C27 | 117.4° | 118.3° |
C1 | C27 | C26 | 119.5° | 123.4° |
C1 | C27 | O28 | 119.5° | 118.3° |
N5 | C4 | C26 | 119.3° | 119.3° |
C4 | C26 | C27 | 120.8° | 111.5° |
C4 | C26 | H10 | 106.6° | 109.1° |
C4 | C26 | H11 | 106.6° | 109.1° |
C26 | C27 | O28 | 121.0° | 118.3° |
C27 | C26 | H10 | 106.5° | 109.1° |
C27 | C26 | H11 | 106.6° | 109.0° |
C27 | O28 | C29 | 114.3° | 117.0° |
O28 | C29 | H12 | 109.5° | 109.5° |
O28 | C29 | H13 | 109.5° | 109.4° |
O28 | C29 | H14 | 109.5° | 109.5° |
H1 | C7 | H2 | 109.5° | 109.5° |
H1 | C7 | H3 | 109.5° | 109.5° |
H2 | C7 | H3 | 109.5° | 109.5° |
H8 | C24 | H9 | 109.5° | 109.5° |
H10 | C26 | H11 | 109.5° | 109.0° |
H12 | C29 | H13 | 109.5° | 109.4° |
H12 | C29 | H14 | 109.4° | 109.5° |
H13 | C29 | H14 | 109.5° | 109.5° |
H15 | C31 | H16 | 109.5° | 109.5° |
H15 | C31 | H17 | 109.4° | 109.4° |
H16 | C31 | H17 | 109.5° | 109.5° |
H18 | C2 | H19 | 109.5° | 109.0° |
H22 | C12 | H23 | 109.5° | 109.5° |
H22 | C12 | H24 | 109.4° | 109.5° |
H23 | C12 | H24 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C11 | C13 | N10 | 120.0° | 120.0° |
C12 | C11 | C13 | H21 | 118.9° | 120.0° |
C12 | C11 | N10 | H21 | 120.5° | 120.0° |
C12 | C11 | C13 | S17 | 50.5° | 79.7° |
C12 | C11 | C13 | C14 | 128.9° | 100.0° |
C12 | C11 | N10 | C9 | 136.7° | 85.0° |
C12 | C11 | N10 | H20 | 14.8° | 95.0° |
C11 | C12 | H22 | H23 | 120.0° | 120.0° |
C11 | C12 | H22 | H24 | 120.0° | 120.0° |
C11 | C12 | H23 | H24 | 120.0° | 120.0° |
C19 | C20 | C21 | H5 | 180.0° | 179.7° |
C20 | C19 | C18 | H26 | 180.0° | 180.0° |
C19 | C20 | C21 | C22 | 0.7° | 0.0° |
C20 | C19 | C18 | C16 | 179.3° | 180.0° |
C20 | C19 | C18 | C23 | 0.1° | 0.0° |
C19 | C20 | C21 | H6 | 179.3° | 180.0° |
C21 | C20 | C19 | C18 | 0.1° | 0.0° |
C20 | C21 | C22 | H6 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 1.2° | 0.0° |
C20 | C21 | C22 | H7 | 178.8° | 180.0° |
C21 | C20 | C19 | H26 | 179.9° | 180.0° |
C19 | C18 | C16 | S17 | 72.6° | 130.0° |
C19 | C18 | C16 | C23 | 179.2° | 179.9° |
C19 | C18 | C16 | C15 | 106.6° | 50.4° |
C19 | C18 | C23 | C22 | 0.3° | 0.1° |
C19 | C18 | C23 | C24 | 179.7° | 180.0° |
C18 | C19 | C20 | H5 | 179.9° | 179.7° |
C13 | C11 | N10 | H21 | 120.7° | 120.0° |
C11 | C13 | S17 | C14 | 179.6° | 179.7° |
C11 | C13 | S17 | C16 | 179.4° | 179.7° |
C11 | C13 | C14 | C15 | 179.4° | 180.0° |
C13 | C11 | N10 | C9 | 104.4° | 155.0° |
C13 | C11 | N10 | H20 | 133.6° | 25.0° |
C13 | C11 | C12 | H22 | 180.0° | 60.0° |
C13 | C11 | C12 | H23 | 60.0° | 180.0° |
C13 | C11 | C12 | H24 | 60.0° | 60.0° |
C11 | C13 | C14 | H25 | 0.6° | 0.0° |
N10 | C11 | C13 | S17 | 69.5° | 40.3° |
N10 | C11 | C13 | C14 | 111.1° | 140.0° |
C11 | N10 | C9 | H20 | 121.9° | 180.0° |
C11 | N10 | C9 | N8 | 8.7° | 0.0° |
C11 | N10 | C9 | C3 | 172.3° | 179.1° |
N10 | C11 | C12 | H22 | 60.0° | 60.0° |
N10 | C11 | C12 | H23 | 180.0° | 60.0° |
N10 | C11 | C12 | H24 | 59.9° | 180.0° |
C13 | S17 | C16 | C18 | 179.2° | 180.0° |
C13 | S17 | C16 | C15 | 0.1° | 0.3° |
S17 | C13 | C14 | C15 | 0.2° | 0.3° |
S17 | C13 | C11 | H21 | 169.4° | 160.3° |
S17 | C13 | C14 | H25 | 179.8° | 179.7° |
C16 | S17 | C13 | C14 | 0.2° | 0.0° |
S17 | C16 | C18 | C15 | 179.2° | 179.7° |
S17 | C16 | C18 | C23 | 106.6° | 50.0° |
S17 | C16 | C15 | C14 | 0.1° | 0.4° |
S17 | C16 | C15 | H4 | 179.9° | 180.0° |
C13 | C14 | C15 | C16 | 0.1° | 0.5° |
C13 | C14 | C15 | H25 | 180.0° | 180.0° |
C13 | C14 | C15 | H4 | 179.9° | 180.0° |
C14 | C13 | C11 | H21 | 10.1° | 20.0° |
C21 | C22 | C23 | C18 | 0.9° | 0.1° |
C21 | C22 | C23 | H7 | 180.0° | 180.0° |
C21 | C22 | C23 | C24 | 179.7° | 180.0° |
C22 | C21 | C20 | H5 | 179.3° | 179.7° |
C18 | C16 | C15 | C14 | 179.2° | 179.8° |
C16 | C18 | C23 | C22 | 178.9° | 180.0° |
C16 | C18 | C23 | C24 | 0.5° | 0.1° |
C18 | C16 | C15 | H4 | 0.8° | 0.3° |
C16 | C18 | C19 | H26 | 0.7° | 0.1° |
C15 | C16 | C18 | C23 | 74.3° | 129.7° |
C16 | C15 | C14 | H4 | 180.0° | 179.5° |
C16 | C15 | C14 | H25 | 179.9° | 179.5° |
C18 | C23 | C22 | C24 | 179.4° | 179.9° |
C18 | C23 | C24 | O25 | 169.2° | 179.9° |
C18 | C23 | C22 | H7 | 179.1° | 180.0° |
C18 | C23 | C24 | H8 | 48.6° | 59.9° |
C18 | C23 | C24 | H9 | 70.2° | 60.1° |
C23 | C18 | C19 | H26 | 179.9° | 180.0° |
N10 | C9 | N8 | C3 | 179.0° | 179.1° |
N10 | C9 | N8 | C6 | 179.5° | 180.0° |
N10 | C9 | C3 | C2 | 0.7° | 0.9° |
N10 | C9 | C3 | C4 | 179.2° | 179.7° |
C9 | N10 | C11 | H21 | 16.2° | 35.0° |
C22 | C23 | C24 | O25 | 11.4° | 0.1° |
C23 | C22 | C21 | H6 | 178.8° | 179.9° |
C22 | C23 | C24 | H8 | 132.0° | 120.0° |
C22 | C23 | C24 | H9 | 109.2° | 120.0° |
C23 | C24 | O25 | H8 | 120.6° | 120.0° |
C23 | C24 | O25 | H9 | 120.6° | 119.9° |
C24 | C23 | C22 | H7 | 0.3° | 0.1° |
C23 | C24 | H8 | H9 | 118.1° | 120.0° |
C23 | C24 | O25 | H27 | 180.0° | 180.0° |
N8 | C9 | C3 | C2 | 179.7° | 180.0° |
N8 | C9 | C3 | C4 | 0.2° | 0.6° |
C9 | N8 | C6 | C7 | 179.8° | 179.6° |
C9 | N8 | C6 | N5 | 0.3° | 0.9° |
N8 | C9 | N10 | H20 | 113.2° | 180.0° |
C3 | C9 | N8 | C6 | 0.5° | 0.9° |
C9 | C3 | C2 | C4 | 179.9° | 179.4° |
C9 | C3 | C2 | C1 | 179.5° | 159.8° |
C9 | C3 | C4 | N5 | 0.2° | 0.3° |
C9 | C3 | C4 | C26 | 179.7° | 179.9° |
C9 | C3 | C2 | H18 | 58.9° | 80.2° |
C9 | C3 | C2 | H19 | 57.8° | 38.8° |
C3 | C9 | N10 | H20 | 65.8° | 0.9° |
N8 | C6 | C7 | N5 | 179.9° | 179.4° |
N8 | C6 | N5 | C4 | 0.2° | 0.6° |
N8 | C6 | C7 | H1 | 0.0° | 89.4° |
N8 | C6 | C7 | H2 | 120.0° | 30.6° |
N8 | C6 | C7 | H3 | 120.0° | 150.5° |
C3 | C2 | C1 | H18 | 121.6° | 120.2° |
C3 | C2 | C1 | H19 | 121.6° | 120.9° |
C3 | C2 | C1 | O30 | 179.7° | 159.7° |
C3 | C2 | C1 | C27 | 1.0° | 20.3° |
C2 | C3 | C4 | N5 | 179.8° | 179.7° |
C2 | C3 | C4 | C26 | 0.4° | 0.6° |
C3 | C2 | H18 | H19 | 114.7° | 119.1° |
C1 | C2 | C3 | C4 | 0.6° | 19.6° |
C2 | C1 | O30 | C31 | 16.2° | 65.6° |
C2 | C1 | O30 | C27 | 178.7° | 180.0° |
C2 | C1 | C27 | C26 | 1.2° | 0.0° |
C2 | C1 | C27 | O28 | 180.0° | 179.9° |
C1 | C2 | H18 | H19 | 114.7° | 119.1° |
C3 | C4 | N5 | C6 | 0.5° | 0.3° |
C3 | C4 | N5 | C26 | 179.4° | 179.7° |
C3 | C4 | C26 | C27 | 0.6° | 20.5° |
C3 | C4 | C26 | H10 | 121.0° | 100.0° |
C3 | C4 | C26 | H11 | 122.2° | 141.0° |
C4 | C3 | C2 | H18 | 121.1° | 100.3° |
C4 | C3 | C2 | H19 | 122.2° | 140.7° |
C7 | C6 | N5 | C4 | 179.7° | 179.9° |
C6 | C7 | H1 | H2 | 120.0° | 120.0° |
C6 | C7 | H1 | H3 | 120.0° | 120.1° |
C6 | C7 | H2 | H3 | 120.0° | 120.0° |
C6 | N5 | C4 | C26 | 179.9° | 180.0° |
N5 | C6 | C7 | H1 | 179.9° | 90.0° |
N5 | C6 | C7 | H2 | 59.9° | 150.0° |
N5 | C6 | C7 | H3 | 60.1° | 30.0° |
C31 | O30 | C1 | C27 | 165.1° | 114.4° |
O30 | C31 | H15 | H16 | 120.1° | 120.0° |
O30 | C31 | H15 | H17 | 120.0° | 120.0° |
O30 | C31 | H16 | H17 | 120.0° | 120.0° |
O25 | C24 | H8 | H9 | 118.1° | 120.0° |
O30 | C1 | C27 | C26 | 180.0° | 180.0° |
O30 | C1 | C27 | O28 | 1.2° | 0.0° |
C1 | O30 | C31 | H15 | 180.0° | 55.0° |
C1 | O30 | C31 | H16 | 60.0° | 175.0° |
C1 | O30 | C31 | H17 | 60.0° | 65.0° |
O30 | C1 | C2 | H18 | 58.1° | 80.1° |
O30 | C1 | C2 | H19 | 58.7° | 38.8° |
C1 | C27 | C26 | C4 | 1.0° | 20.6° |
C1 | C27 | C26 | O28 | 178.8° | 180.0° |
C1 | C27 | O28 | C29 | 143.5° | 114.4° |
C1 | C27 | C26 | H10 | 120.6° | 99.9° |
C1 | C27 | C26 | H11 | 122.6° | 141.1° |
C27 | C1 | C2 | H18 | 120.7° | 99.9° |
C27 | C1 | C2 | H19 | 122.6° | 141.2° |
N5 | C4 | C26 | C27 | 179.9° | 159.8° |
N5 | C4 | C26 | H10 | 58.5° | 79.7° |
N5 | C4 | C26 | H11 | 58.3° | 39.4° |
C4 | C26 | C27 | H10 | 121.6° | 120.6° |
C4 | C26 | C27 | H11 | 121.6° | 120.5° |
C4 | C26 | C27 | O28 | 179.8° | 159.3° |
C4 | C26 | H10 | H11 | 114.9° | 119.1° |
C26 | C27 | O28 | C29 | 37.7° | 65.7° |
C27 | C26 | H10 | H11 | 114.9° | 118.9° |
O28 | C27 | C26 | H10 | 58.2° | 80.1° |
O28 | C27 | C26 | H11 | 58.6° | 38.9° |
C27 | O28 | C29 | H12 | 180.0° | 55.2° |
C27 | O28 | C29 | H13 | 60.0° | 175.1° |
C27 | O28 | C29 | H14 | 60.0° | 64.8° |
O28 | C29 | H12 | H13 | 120.0° | 119.9° |
O28 | C29 | H12 | H14 | 120.0° | 120.0° |
O28 | C29 | H13 | H14 | 120.0° | 120.0° |
H1 | C7 | H2 | H3 | 120.0° | 120.0° |
H4 | C15 | C14 | H25 | 0.1° | 0.0° |
H5 | C20 | C21 | H6 | 0.7° | 0.3° |
H5 | C20 | C19 | H26 | 0.1° | 0.3° |
H6 | C21 | C22 | H7 | 1.2° | 0.0° |
H8 | C24 | O25 | H27 | 59.4° | 60.0° |
H9 | C24 | O25 | H27 | 59.4° | 60.0° |
H12 | C29 | H13 | H14 | 120.0° | 120.1° |
H15 | C31 | H16 | H17 | 120.0° | 120.0° |
H20 | N10 | C11 | H21 | 105.7° | 145.0° |
H21 | C11 | C12 | H22 | 61.0° | 180.0° |
H21 | C11 | C12 | H23 | 59.0° | 60.0° |
H21 | C11 | C12 | H24 | 179.0° | 60.0° |
H22 | C12 | H23 | H24 | 120.0° | 120.0° |