09E
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C7 | sing | 1.49Å | 1.49Å | |
N1 | C10 | sing | 1.49Å | 1.48Å | |
C3 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
C3 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
C5 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
C7 | C4 | sing | 1.55Å | 1.53Å | |
C7 | C9 | sing | 1.51Å | 1.55Å | |
C10 | C2 | sing | 1.53Å | 1.56Å | |
C8 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
O1 | C9 | doub | 1.21Å | 1.23Å | |
C4 | C2 | sing | 1.53Å | 1.54Å | |
C1 | C2 | sing | 1.50Å | 1.51Å | |
C1 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
C9 | O3 | sing | 1.34Å | 1.37Å | |
BR1 | C19 | sing | 1.89Å | 1.91Å | |
C2 | C11 | sing | 1.50Å | 1.55Å | |
O3 | C13 | sing | 1.45Å | 1.41Å | |
C6 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | N2 | sing | 1.40Å | 1.41Å | |
C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C18 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
C13 | C17 | sing | 1.50Å | 1.52Å | |
C13 | C14 | sing | 1.52Å | 1.57Å | |
C11 | N2 | sing | 1.35Å | 1.40Å | |
C11 | O2 | doub | 1.21Å | 1.22Å | |
C17 | C16 | doub | 1.38Å | 1.44Å | Aromatic |
C14 | C15 | sing | 1.54Å | 1.52Å | |
C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
C16 | C21 | sing | 1.39Å | 1.44Å | Aromatic |
C16 | S1 | sing | 1.77Å | 1.71Å | |
C15 | S1 | sing | 1.82Å | 1.70Å | |
S1 | O4 | doub | 1.42Å | 1.42Å | |
S1 | O5 | doub | 1.42Å | 1.42Å | |
C3 | H1 | sing | 1.08Å | 1.08Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C4 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.08Å | 1.08Å | |
C6 | H5 | sing | 1.08Å | 1.08Å | |
C7 | H6 | sing | 1.09Å | 1.10Å | |
C8 | H7 | sing | 1.08Å | 1.08Å | |
N1 | H8 | sing | 1.01Å | 1.00Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
N2 | H12 | sing | 0.97Å | 1.00Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H16 | sing | 1.09Å | 1.10Å | |
C15 | H17 | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C20 | H19 | sing | 1.08Å | 1.08Å | |
C21 | H20 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C7 | N1 | C10 | 105.6° | 104.4° |
N1 | C7 | C4 | 108.0° | 104.6° |
N1 | C7 | C9 | 107.0° | 110.4° |
N1 | C7 | H6 | 113.0° | 110.5° |
C7 | N1 | H8 | 110.8° | 111.0° |
N1 | C10 | C2 | 106.2° | 104.4° |
C10 | N1 | H8 | 110.8° | 111.0° |
N1 | C10 | H10 | 110.6° | 110.5° |
N1 | C10 | H11 | 110.6° | 110.4° |
C5 | C3 | C1 | 117.3° | 120.0° |
C3 | C5 | C8 | 121.8° | 119.9° |
C5 | C3 | H1 | 121.3° | 120.0° |
C3 | C5 | H4 | 119.1° | 120.1° |
C3 | C1 | C2 | 130.9° | 133.5° |
C3 | C1 | C12 | 120.5° | 120.6° |
C1 | C3 | H1 | 121.4° | 119.9° |
C5 | C8 | C6 | 121.3° | 120.3° |
C8 | C5 | H4 | 119.1° | 120.1° |
C5 | C8 | H7 | 119.3° | 119.9° |
C4 | C7 | C9 | 112.3° | 110.4° |
C7 | C4 | C2 | 104.2° | 104.7° |
C7 | C4 | H2 | 111.3° | 110.4° |
C7 | C4 | H3 | 111.3° | 110.5° |
C4 | C7 | H6 | 107.8° | 110.4° |
C7 | C9 | O1 | 127.9° | 120.0° |
C7 | C9 | O3 | 111.2° | 120.0° |
C9 | C7 | H6 | 108.8° | 110.3° |
C10 | C2 | C4 | 106.6° | 106.1° |
C10 | C2 | C1 | 114.6° | 111.5° |
C10 | C2 | C11 | 109.4° | 111.4° |
C2 | C10 | H10 | 110.6° | 110.5° |
C2 | C10 | H11 | 110.6° | 110.4° |
C8 | C6 | C12 | 117.2° | 120.2° |
C8 | C6 | H5 | 121.4° | 120.0° |
C6 | C8 | H7 | 119.3° | 119.8° |
O1 | C9 | O3 | 120.9° | 120.0° |
C4 | C2 | C1 | 112.3° | 111.5° |
C4 | C2 | C11 | 111.3° | 111.4° |
C2 | C4 | H2 | 111.2° | 110.4° |
C2 | C4 | H3 | 111.3° | 110.4° |
C2 | C1 | C12 | 108.6° | 105.9° |
C1 | C2 | C11 | 102.8° | 105.1° |
C1 | C12 | C6 | 121.8° | 119.0° |
C1 | C12 | N2 | 109.9° | 110.2° |
C9 | O3 | C13 | 119.5° | 117.0° |
BR1 | C19 | C18 | 117.6° | 120.0° |
BR1 | C19 | C20 | 120.0° | 120.0° |
C2 | C11 | N2 | 108.2° | 106.7° |
C2 | C11 | O2 | 128.6° | 126.6° |
O3 | C13 | C17 | 105.5° | 108.6° |
O3 | C13 | C14 | 106.3° | 108.6° |
O3 | C13 | H13 | 115.7° | 108.4° |
C6 | C12 | N2 | 128.2° | 130.8° |
C12 | C6 | H5 | 121.4° | 119.9° |
C12 | N2 | C11 | 110.5° | 112.2° |
C12 | N2 | H12 | 124.7° | 123.9° |
C19 | C18 | C17 | 118.7° | 121.0° |
C18 | C19 | C20 | 122.4° | 119.9° |
C19 | C18 | H18 | 120.7° | 119.5° |
C18 | C17 | C13 | 118.5° | 116.5° |
C18 | C17 | C16 | 121.5° | 118.8° |
C17 | C18 | H18 | 120.6° | 119.5° |
C19 | C20 | C21 | 119.2° | 119.4° |
C19 | C20 | H19 | 120.4° | 120.3° |
C17 | C13 | C14 | 113.8° | 113.9° |
C13 | C17 | C16 | 120.0° | 124.7° |
C17 | C13 | H13 | 108.3° | 108.6° |
C13 | C14 | C15 | 108.6° | 109.1° |
C14 | C13 | H13 | 107.5° | 108.6° |
C13 | C14 | H14 | 109.8° | 109.6° |
C13 | C14 | H15 | 109.7° | 109.5° |
N2 | C11 | O2 | 123.1° | 126.7° |
C11 | N2 | H12 | 124.7° | 124.0° |
C17 | C16 | C21 | 117.3° | 120.3° |
C17 | C16 | S1 | 125.2° | 121.9° |
C14 | C15 | S1 | 110.9° | 107.0° |
C15 | C14 | H14 | 109.8° | 109.6° |
C15 | C14 | H15 | 109.8° | 109.5° |
C14 | C15 | H16 | 109.0° | 109.9° |
C14 | C15 | H17 | 109.0° | 109.9° |
C20 | C21 | C16 | 120.8° | 120.7° |
C21 | C20 | H19 | 120.4° | 120.3° |
C20 | C21 | H20 | 119.6° | 119.6° |
C21 | C16 | S1 | 117.3° | 117.9° |
C16 | C21 | H20 | 119.6° | 119.6° |
C16 | S1 | C15 | 103.7° | 103.6° |
C16 | S1 | O4 | 106.5° | 104.4° |
C16 | S1 | O5 | 111.6° | 104.5° |
C15 | S1 | O4 | 107.2° | 110.7° |
C15 | S1 | O5 | 107.5° | 110.6° |
S1 | C15 | H16 | 109.0° | 109.9° |
S1 | C15 | H17 | 109.0° | 110.0° |
O4 | S1 | O5 | 119.3° | 121.1° |
H2 | C4 | H3 | 107.6° | 110.3° |
H10 | C10 | H11 | 108.4° | 110.5° |
H14 | C14 | H15 | 109.1° | 109.6° |
H16 | C15 | H17 | 109.9° | 110.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C7 | N1 | C10 | H8 | 120.0° | 119.7° |
N1 | C7 | C4 | C9 | 117.8° | 118.8° |
N1 | C7 | C4 | H6 | 122.4° | 118.9° |
N1 | C7 | C9 | H6 | 122.4° | 122.5° |
C7 | N1 | C10 | C2 | 28.6° | 38.6° |
N1 | C7 | C9 | O1 | 24.6° | 15.2° |
N1 | C7 | C4 | C2 | 20.9° | 23.7° |
N1 | C7 | C9 | O3 | 157.5° | 164.8° |
N1 | C7 | C4 | H2 | 99.1° | 95.1° |
N1 | C7 | C4 | H3 | 140.9° | 142.6° |
C7 | N1 | C10 | H10 | 91.4° | 80.1° |
C7 | N1 | C10 | H11 | 148.5° | 157.3° |
C10 | N1 | C7 | C4 | 31.4° | 38.9° |
C10 | N1 | C7 | C9 | 89.7° | 157.7° |
N1 | C10 | C2 | H10 | 120.0° | 118.7° |
N1 | C10 | C2 | H11 | 120.0° | 118.7° |
N1 | C10 | C2 | C4 | 15.6° | 23.2° |
N1 | C10 | C2 | C1 | 109.2° | 144.7° |
N1 | C10 | C2 | C11 | 136.0° | 98.2° |
C10 | N1 | C7 | H6 | 150.6° | 79.9° |
N1 | C10 | H10 | H11 | 121.3° | 122.5° |
C5 | C3 | C1 | H1 | 180.0° | 180.0° |
C3 | C5 | C8 | H4 | 180.0° | 180.0° |
C3 | C5 | C8 | C6 | 3.2° | 0.1° |
C5 | C3 | C1 | C2 | 178.8° | 179.9° |
C5 | C3 | C1 | C12 | 0.7° | 0.3° |
C3 | C5 | C8 | H7 | 176.7° | 180.0° |
C1 | C3 | C5 | C8 | 1.5° | 0.0° |
C3 | C1 | C2 | C10 | 60.4° | 58.7° |
C3 | C1 | C2 | C4 | 61.4° | 59.6° |
C3 | C1 | C2 | C12 | 179.6° | 179.8° |
C3 | C1 | C2 | C11 | 179.0° | 179.6° |
C3 | C1 | C12 | C6 | 1.5° | 0.6° |
C3 | C1 | C12 | N2 | 179.5° | 179.6° |
C1 | C3 | C5 | H4 | 178.4° | 180.0° |
C5 | C8 | C6 | H7 | 180.0° | 179.9° |
C5 | C8 | C6 | C12 | 2.4° | 0.2° |
C8 | C5 | C3 | H1 | 178.4° | 180.0° |
C5 | C8 | C6 | H5 | 177.6° | 179.6° |
C4 | C7 | C9 | H6 | 119.2° | 122.3° |
C7 | C4 | C2 | C10 | 3.1° | 0.3° |
C4 | C7 | C9 | O1 | 142.9° | 100.0° |
C7 | C4 | C2 | H2 | 120.0° | 118.8° |
C7 | C4 | C2 | H3 | 120.0° | 118.9° |
C7 | C4 | C2 | C1 | 129.3° | 121.2° |
C4 | C7 | C9 | O3 | 39.1° | 80.0° |
C7 | C4 | C2 | C11 | 116.1° | 121.7° |
C7 | C4 | H2 | H3 | 122.1° | 122.4° |
C4 | C7 | N1 | H8 | 151.4° | 80.8° |
C7 | C9 | O1 | O3 | 177.8° | 180.0° |
C9 | C7 | C4 | C2 | 96.9° | 142.5° |
C7 | C9 | O3 | C13 | 179.8° | 180.0° |
C9 | C7 | C4 | H2 | 143.2° | 23.7° |
C9 | C7 | C4 | H3 | 23.1° | 98.6° |
C9 | C7 | N1 | H8 | 30.3° | 38.0° |
C10 | C2 | C4 | C1 | 126.2° | 121.5° |
C10 | C2 | C4 | C11 | 119.2° | 121.4° |
C10 | C2 | C1 | C11 | 118.6° | 120.9° |
C10 | C2 | C1 | C12 | 119.2° | 121.0° |
C10 | C2 | C11 | N2 | 123.0° | 121.0° |
C10 | C2 | C11 | O2 | 59.6° | 59.0° |
C10 | C2 | C4 | H2 | 116.8° | 118.5° |
C10 | C2 | C4 | H3 | 123.1° | 119.2° |
C2 | C10 | N1 | H8 | 148.5° | 81.0° |
C2 | C10 | H10 | H11 | 121.4° | 122.5° |
C8 | C6 | C12 | C1 | 0.1° | 0.5° |
C8 | C6 | C12 | H5 | 180.0° | 179.4° |
C8 | C6 | C12 | N2 | 177.5° | 179.8° |
C6 | C8 | C5 | H4 | 176.7° | 179.9° |
O1 | C9 | O3 | C13 | 2.1° | 0.0° |
O1 | C9 | C7 | H6 | 97.8° | 137.6° |
C4 | C2 | C1 | C11 | 119.7° | 120.8° |
C4 | C2 | C1 | C12 | 119.1° | 120.7° |
C4 | C2 | C11 | N2 | 119.5° | 120.8° |
C4 | C2 | C11 | O2 | 57.9° | 59.3° |
C2 | C4 | H2 | H3 | 122.1° | 122.3° |
C2 | C4 | C7 | H6 | 143.3° | 95.2° |
C4 | C2 | C10 | H10 | 104.4° | 95.5° |
C4 | C2 | C10 | H11 | 135.6° | 141.9° |
C2 | C1 | C12 | C6 | 178.1° | 179.6° |
C2 | C1 | C12 | N2 | 0.1° | 0.2° |
C1 | C2 | C11 | N2 | 0.9° | 0.1° |
C1 | C2 | C11 | O2 | 178.3° | 179.9° |
C2 | C1 | C3 | H1 | 1.2° | 0.1° |
C1 | C2 | C4 | H2 | 9.3° | 120.0° |
C1 | C2 | C4 | H3 | 110.7° | 2.4° |
C1 | C2 | C10 | H10 | 130.8° | 26.0° |
C1 | C2 | C10 | H11 | 10.8° | 96.6° |
C12 | C1 | C2 | C11 | 0.6° | 0.2° |
C1 | C12 | C6 | N2 | 177.7° | 179.7° |
C1 | C12 | N2 | C11 | 0.5° | 0.1° |
C12 | C1 | C3 | H1 | 179.3° | 179.6° |
C1 | C12 | C6 | H5 | 179.9° | 180.0° |
C1 | C12 | N2 | H12 | 179.5° | 180.0° |
C9 | O3 | C13 | C17 | 158.4° | 90.0° |
C9 | O3 | C13 | C14 | 80.4° | 145.6° |
O3 | C9 | C7 | H6 | 80.2° | 42.3° |
C9 | O3 | C13 | H13 | 38.8° | 27.8° |
BR1 | C19 | C18 | C20 | 179.3° | 179.9° |
BR1 | C19 | C18 | C17 | 178.8° | 180.0° |
BR1 | C19 | C20 | C21 | 178.0° | 179.6° |
BR1 | C19 | C18 | H18 | 1.2° | 0.0° |
BR1 | C19 | C20 | H19 | 2.0° | 0.3° |
C2 | C11 | N2 | C12 | 0.9° | 0.0° |
C2 | C11 | N2 | O2 | 177.6° | 180.0° |
C11 | C2 | C4 | H2 | 123.9° | 2.9° |
C11 | C2 | C4 | H3 | 3.9° | 119.4° |
C11 | C2 | C10 | H10 | 16.0° | 143.1° |
C11 | C2 | C10 | H11 | 104.0° | 20.5° |
C2 | C11 | N2 | H12 | 179.2° | 179.9° |
O3 | C13 | C17 | C18 | 44.6° | 35.2° |
O3 | C13 | C17 | C14 | 116.1° | 121.2° |
O3 | C13 | C17 | H13 | 124.4° | 117.7° |
O3 | C13 | C14 | H13 | 124.4° | 117.7° |
O3 | C13 | C17 | C16 | 135.5° | 145.0° |
O3 | C13 | C14 | C15 | 172.5° | 177.5° |
O3 | C13 | C14 | H14 | 67.5° | 57.6° |
O3 | C13 | C14 | H15 | 52.5° | 62.6° |
C6 | C12 | N2 | C11 | 177.4° | 179.6° |
C12 | C6 | C8 | H7 | 177.5° | 179.7° |
C6 | C12 | N2 | H12 | 2.6° | 0.3° |
C12 | N2 | C11 | H12 | 180.0° | 179.9° |
C12 | N2 | C11 | O2 | 178.4° | 180.0° |
N2 | C12 | C6 | H5 | 2.5° | 0.3° |
C19 | C18 | C17 | H18 | 180.0° | 180.0° |
C19 | C18 | C17 | C13 | 179.9° | 179.2° |
C19 | C18 | C17 | C16 | 0.1° | 0.6° |
C18 | C19 | C20 | C21 | 1.3° | 0.5° |
C18 | C19 | C20 | H19 | 178.7° | 179.6° |
C17 | C18 | C19 | C20 | 0.5° | 0.1° |
C18 | C17 | C13 | C16 | 180.0° | 179.8° |
C18 | C17 | C13 | C14 | 160.7° | 156.4° |
C18 | C17 | C16 | C21 | 0.5° | 0.7° |
C18 | C17 | C16 | S1 | 177.0° | 178.9° |
C18 | C17 | C13 | H13 | 79.8° | 82.5° |
C19 | C20 | C21 | H19 | 180.0° | 179.9° |
C19 | C20 | C21 | C16 | 1.7° | 0.3° |
C20 | C19 | C18 | H18 | 179.5° | 180.0° |
C19 | C20 | C21 | H20 | 178.3° | 179.8° |
C17 | C13 | C14 | H13 | 120.0° | 121.1° |
C17 | C13 | C14 | C15 | 56.9° | 61.3° |
C13 | C17 | C16 | C21 | 179.5° | 179.0° |
C13 | C17 | C16 | S1 | 2.9° | 1.4° |
C17 | C13 | C14 | H14 | 176.9° | 178.8° |
C17 | C13 | C14 | H15 | 63.2° | 58.6° |
C13 | C17 | C18 | H18 | 0.1° | 0.8° |
C14 | C13 | C17 | C16 | 19.4° | 23.9° |
C13 | C14 | C15 | H14 | 120.0° | 119.9° |
C13 | C14 | C15 | H15 | 120.0° | 119.8° |
C13 | C14 | C15 | S1 | 71.9° | 71.4° |
C13 | C14 | H14 | H15 | 120.3° | 120.2° |
C13 | C14 | C15 | H16 | 48.2° | 47.9° |
C13 | C14 | C15 | H17 | 168.1° | 169.2° |
O2 | C11 | N2 | H12 | 1.6° | 0.1° |
C17 | C16 | C21 | C20 | 1.3° | 0.3° |
C17 | C16 | C21 | S1 | 176.8° | 179.6° |
C17 | C16 | S1 | C15 | 9.6° | 12.1° |
C17 | C16 | S1 | O4 | 122.5° | 128.0° |
C17 | C16 | S1 | O5 | 105.8° | 103.8° |
C16 | C17 | C13 | H13 | 100.2° | 97.3° |
C16 | C17 | C18 | H18 | 179.9° | 179.4° |
C17 | C16 | C21 | H20 | 178.7° | 179.6° |
C14 | C15 | S1 | C16 | 45.9° | 44.9° |
C14 | C15 | S1 | H16 | 120.0° | 119.4° |
C14 | C15 | S1 | H17 | 120.0° | 119.4° |
C14 | C15 | S1 | O4 | 158.3° | 156.3° |
C14 | C15 | S1 | O5 | 72.4° | 66.6° |
C15 | C14 | C13 | H13 | 63.1° | 59.9° |
C15 | C14 | H14 | H15 | 120.4° | 120.2° |
C14 | C15 | H16 | H17 | 119.4° | 121.2° |
C20 | C21 | C16 | H20 | 180.0° | 179.9° |
C20 | C21 | C16 | S1 | 178.2° | 179.3° |
C21 | C16 | S1 | C15 | 167.0° | 168.3° |
C21 | C16 | S1 | O4 | 54.1° | 52.4° |
C21 | C16 | S1 | O5 | 77.6° | 75.8° |
C16 | C21 | C20 | H19 | 178.3° | 179.8° |
C16 | S1 | C15 | O4 | 112.4° | 111.4° |
C16 | S1 | C15 | O5 | 118.3° | 111.5° |
C16 | S1 | O4 | O5 | 127.3° | 117.2° |
C16 | S1 | C15 | H16 | 74.1° | 74.5° |
C16 | S1 | C15 | H17 | 165.9° | 164.3° |
S1 | C16 | C21 | H20 | 1.8° | 0.8° |
C15 | S1 | O4 | O5 | 122.3° | 131.9° |
S1 | C15 | C14 | H14 | 168.1° | 168.6° |
S1 | C15 | C14 | H15 | 48.1° | 48.4° |
S1 | C15 | H16 | H17 | 119.5° | 121.2° |
O4 | S1 | C15 | H16 | 38.3° | 37.0° |
O4 | S1 | C15 | H17 | 81.7° | 84.3° |
O5 | S1 | C15 | H16 | 167.6° | 174.1° |
O5 | S1 | C15 | H17 | 47.6° | 52.8° |
H1 | C3 | C5 | H4 | 1.6° | 0.0° |
H2 | C4 | C7 | H6 | 23.3° | 146.0° |
H3 | C4 | C7 | H6 | 96.7° | 23.7° |
H4 | C5 | C8 | H7 | 3.3° | 0.0° |
H5 | C6 | C8 | H7 | 2.4° | 0.3° |
H6 | C7 | N1 | H8 | 89.4° | 160.4° |
H8 | N1 | C10 | H10 | 28.6° | 160.2° |
H8 | N1 | C10 | H11 | 91.5° | 37.6° |
H13 | C13 | C14 | H14 | 56.9° | 60.0° |
H13 | C13 | C14 | H15 | 176.9° | 179.7° |
H14 | C14 | C15 | H16 | 71.9° | 72.0° |
H14 | C14 | C15 | H17 | 48.1° | 49.2° |
H15 | C14 | C15 | H16 | 168.1° | 167.7° |
H15 | C14 | C15 | H17 | 71.9° | 71.0° |
H19 | C20 | C21 | H20 | 1.7° | 0.1° |