E4Z
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C9 | O4 | sing | 1.42Å | 1.48Å | |
C9 | C10 | sing | 1.53Å | 1.56Å | |
O4 | C8 | sing | 1.42Å | 1.45Å | |
C10 | N3 | sing | 1.46Å | 1.45Å | |
C8 | C7 | sing | 1.52Å | 1.54Å | |
O3 | C6 | doub | 1.22Å | 1.23Å | |
N3 | C6 | sing | 1.36Å | 1.34Å | |
N3 | C7 | sing | 1.45Å | 1.47Å | |
C6 | C4 | sing | 1.48Å | 1.52Å | |
C7 | N2 | sing | 1.47Å | 1.46Å | |
O2 | C5 | sing | 1.36Å | 1.24Å | |
C4 | C5 | doub | 1.36Å | 1.39Å | |
C4 | N1 | sing | 1.38Å | 1.41Å | |
C5 | C1 | sing | 1.47Å | 1.46Å | |
N2 | N1 | sing | 1.37Å | 1.42Å | |
N2 | C11 | sing | 1.47Å | 1.55Å | |
N1 | C3 | sing | 1.34Å | 1.32Å | |
C1 | O1 | doub | 1.22Å | 1.23Å | |
C1 | C2 | sing | 1.41Å | 1.38Å | |
C3 | C2 | doub | 1.35Å | 1.40Å | |
C11 | C12 | sing | 1.49Å | 1.50Å | |
C11 | C16 | sing | 1.49Å | 1.46Å | |
C21 | C22 | doub | 1.37Å | 1.42Å | Aromatic |
C21 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | C13 | doub | 1.37Å | 1.39Å | Aromatic |
C23 | F2 | sing | 1.35Å | 1.32Å | |
C23 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
C13 | C24 | sing | 1.41Å | 1.41Å | Aromatic |
C13 | C14 | sing | 1.51Å | 1.53Å | |
C24 | F1 | sing | 1.35Å | 1.34Å | |
C14 | S3 | sing | 1.80Å | 1.82Å | |
C16 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | C15 | sing | 1.36Å | 1.40Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
S3 | C15 | sing | 1.76Å | 1.70Å | |
C15 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C14 | H4 | sing | 1.09Å | 1.10Å | |
C14 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.08Å | 1.08Å | |
C18 | H7 | sing | 1.08Å | 1.08Å | |
C19 | H8 | sing | 1.08Å | 1.08Å | |
C20 | H9 | sing | 1.08Å | 1.08Å | |
C21 | H10 | sing | 1.08Å | 1.08Å | |
C22 | H11 | sing | 1.08Å | 1.08Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C8 | H13 | sing | 1.09Å | 1.10Å | |
C8 | H14 | sing | 1.09Å | 1.10Å | |
C9 | H15 | sing | 1.09Å | 1.10Å | |
C9 | H16 | sing | 1.09Å | 1.10Å | |
C10 | H17 | sing | 1.09Å | 1.10Å | |
C10 | H18 | sing | 1.09Å | 1.10Å | |
C3 | H19 | sing | 1.08Å | 1.08Å | |
O2 | H20 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O4 | C9 | C10 | 112.5° | 108.4° |
C9 | O4 | C8 | 112.9° | 113.6° |
O4 | C9 | H15 | 108.7° | 109.7° |
O4 | C9 | H16 | 108.7° | 109.7° |
C9 | C10 | N3 | 101.6° | 110.3° |
C10 | C9 | H15 | 108.7° | 109.4° |
C10 | C9 | H16 | 108.7° | 109.9° |
C9 | C10 | H17 | 111.4° | 109.3° |
C9 | C10 | H18 | 111.4° | 109.3° |
O4 | C8 | C7 | 109.9° | 111.7° |
O4 | C8 | H13 | 109.4° | 109.0° |
O4 | C8 | H14 | 109.4° | 109.1° |
C10 | N3 | C6 | 125.5° | 118.3° |
C10 | N3 | C7 | 110.1° | 123.0° |
N3 | C10 | H17 | 111.4° | 109.5° |
N3 | C10 | H18 | 111.4° | 109.2° |
C8 | C7 | N3 | 108.3° | 112.9° |
C8 | C7 | N2 | 109.4° | 108.8° |
C8 | C7 | H3 | 108.2° | 108.5° |
C7 | C8 | H13 | 109.3° | 109.0° |
C7 | C8 | H14 | 109.4° | 109.1° |
O3 | C6 | N3 | 118.7° | 121.5° |
O3 | C6 | C4 | 123.1° | 121.5° |
C6 | N3 | C7 | 123.5° | 118.7° |
N3 | C6 | C4 | 117.3° | 117.0° |
N3 | C7 | N2 | 112.6° | 110.5° |
N3 | C7 | H3 | 109.0° | 107.7° |
C6 | C4 | C5 | 123.7° | 121.0° |
C6 | C4 | N1 | 117.9° | 118.2° |
C7 | N2 | N1 | 115.1° | 111.5° |
C7 | N2 | C11 | 107.3° | 111.0° |
N2 | C7 | H3 | 109.2° | 108.4° |
O2 | C5 | C4 | 124.2° | 121.0° |
O2 | C5 | C1 | 116.0° | 120.9° |
C5 | O2 | H20 | 109.5° | 114.0° |
C5 | C4 | N1 | 118.3° | 120.8° |
C4 | C5 | C1 | 119.8° | 118.1° |
C4 | N1 | N2 | 118.6° | 118.1° |
C4 | N1 | C3 | 121.6° | 121.4° |
C5 | C1 | O1 | 117.9° | 121.0° |
C5 | C1 | C2 | 118.6° | 118.0° |
N1 | N2 | C11 | 107.5° | 111.6° |
N2 | N1 | C3 | 118.9° | 120.5° |
N2 | C11 | C12 | 118.4° | 108.0° |
N2 | C11 | C16 | 110.4° | 108.0° |
N2 | C11 | H12 | 105.1° | 107.8° |
N1 | C3 | C2 | 122.3° | 121.9° |
N1 | C3 | H19 | 118.8° | 119.1° |
O1 | C1 | C2 | 123.4° | 121.0° |
C1 | C2 | C3 | 119.3° | 119.7° |
C1 | C2 | H1 | 120.3° | 120.1° |
C3 | C2 | H1 | 120.3° | 120.2° |
C2 | C3 | H19 | 118.8° | 119.1° |
C12 | C11 | C16 | 110.2° | 116.7° |
C11 | C12 | C21 | 119.8° | 114.3° |
C11 | C12 | C13 | 121.5° | 126.1° |
C12 | C11 | H12 | 105.7° | 108.0° |
C11 | C16 | C20 | 114.2° | 120.7° |
C11 | C16 | C15 | 125.8° | 119.0° |
C16 | C11 | H12 | 106.1° | 108.0° |
C22 | C21 | C12 | 121.6° | 122.0° |
C21 | C22 | C23 | 117.9° | 118.9° |
C22 | C21 | H10 | 119.2° | 119.0° |
C21 | C22 | H11 | 121.0° | 120.6° |
C21 | C12 | C13 | 118.6° | 119.6° |
C12 | C21 | H10 | 119.2° | 119.0° |
C22 | C23 | F2 | 123.2° | 120.4° |
C22 | C23 | C24 | 120.5° | 119.2° |
C23 | C22 | H11 | 121.1° | 120.5° |
C12 | C13 | C24 | 119.2° | 118.0° |
C12 | C13 | C14 | 120.9° | 130.1° |
F2 | C23 | C24 | 116.3° | 120.4° |
C23 | C24 | C13 | 122.2° | 122.3° |
C23 | C24 | F1 | 115.7° | 118.9° |
C24 | C13 | C14 | 119.7° | 111.9° |
C13 | C24 | F1 | 122.1° | 118.8° |
C13 | C14 | S3 | 105.1° | 114.7° |
C13 | C14 | H4 | 110.6° | 108.5° |
C13 | C14 | H5 | 110.5° | 108.4° |
C14 | S3 | C15 | 113.4° | 103.7° |
S3 | C14 | H4 | 110.6° | 108.4° |
S3 | C14 | H5 | 110.5° | 108.4° |
C20 | C16 | C15 | 119.9° | 120.3° |
C16 | C20 | C19 | 121.7° | 119.4° |
C16 | C20 | H9 | 119.1° | 120.3° |
C16 | C15 | S3 | 127.2° | 119.1° |
C16 | C15 | C17 | 117.9° | 120.8° |
C20 | C19 | C18 | 118.3° | 120.4° |
C20 | C19 | H8 | 120.8° | 119.8° |
C19 | C20 | H9 | 119.2° | 120.3° |
S3 | C15 | C17 | 114.8° | 120.0° |
C15 | C17 | C18 | 121.5° | 119.0° |
C15 | C17 | H6 | 119.2° | 120.4° |
C19 | C18 | C17 | 120.6° | 120.0° |
C19 | C18 | H7 | 119.7° | 120.0° |
C18 | C19 | H8 | 120.8° | 119.8° |
C18 | C17 | H6 | 119.2° | 120.5° |
C17 | C18 | H7 | 119.7° | 120.0° |
H4 | C14 | H5 | 109.5° | 108.3° |
H13 | C8 | H14 | 109.5° | 108.9° |
H15 | C9 | H16 | 109.5° | 109.7° |
H17 | C10 | H18 | 109.5° | 109.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O4 | C9 | C10 | H15 | 120.4° | 119.6° |
O4 | C9 | C10 | H16 | 120.4° | 119.9° |
O4 | C9 | C10 | N3 | 61.4° | 49.9° |
C9 | O4 | C8 | C7 | 49.4° | 59.7° |
C9 | O4 | C8 | H13 | 169.5° | 179.8° |
C9 | O4 | C8 | H14 | 70.6° | 61.0° |
O4 | C9 | H15 | H16 | 118.6° | 120.6° |
O4 | C9 | C10 | H17 | 179.9° | 170.3° |
O4 | C9 | C10 | H18 | 57.3° | 70.2° |
C10 | C9 | O4 | C8 | 54.8° | 66.9° |
C9 | C10 | N3 | H17 | 118.7° | 120.4° |
C9 | C10 | N3 | H18 | 118.7° | 120.2° |
C9 | C10 | N3 | C6 | 100.5° | 147.2° |
C9 | C10 | N3 | C7 | 69.0° | 33.1° |
C10 | C9 | H15 | H16 | 118.7° | 120.6° |
C9 | C10 | H17 | H18 | 123.7° | 119.5° |
O4 | C8 | C7 | H13 | 120.1° | 120.5° |
O4 | C8 | C7 | H14 | 120.1° | 120.6° |
O4 | C8 | C7 | N3 | 55.1° | 35.9° |
O4 | C8 | C7 | N2 | 178.1° | 158.9° |
O4 | C8 | C7 | H3 | 63.0° | 83.3° |
O4 | C8 | H13 | H14 | 119.8° | 118.9° |
C8 | O4 | C9 | H15 | 65.6° | 52.5° |
C8 | O4 | C9 | H16 | 175.3° | 173.1° |
C10 | N3 | C7 | C8 | 69.2° | 26.1° |
C10 | N3 | C6 | O3 | 7.2° | 6.3° |
C10 | N3 | C6 | C7 | 168.1° | 179.7° |
C10 | N3 | C6 | C4 | 161.8° | 173.6° |
C10 | N3 | C7 | N2 | 169.7° | 148.2° |
C10 | N3 | C7 | H3 | 48.4° | 93.6° |
N3 | C10 | C9 | H15 | 59.0° | 69.7° |
N3 | C10 | C9 | H16 | 178.2° | 169.8° |
N3 | C10 | H17 | H18 | 123.7° | 119.5° |
C8 | C7 | N3 | C6 | 100.5° | 154.3° |
C8 | C7 | N3 | N2 | 121.1° | 122.1° |
C8 | C7 | N3 | H3 | 117.5° | 119.7° |
C8 | C7 | N2 | H3 | 118.2° | 117.8° |
C8 | C7 | N2 | N1 | 77.2° | 177.9° |
C8 | C7 | N2 | C11 | 163.1° | 52.9° |
C7 | C8 | H13 | H14 | 119.8° | 118.9° |
O3 | C6 | N3 | C4 | 169.0° | 179.9° |
O3 | C6 | N3 | C7 | 175.3° | 174.0° |
O3 | C6 | C4 | C5 | 4.2° | 22.8° |
O3 | C6 | C4 | N1 | 180.0° | 157.9° |
C6 | N3 | C7 | N2 | 20.6° | 32.2° |
N3 | C6 | C4 | C5 | 164.2° | 157.1° |
N3 | C6 | C4 | N1 | 11.5° | 22.2° |
C6 | N3 | C7 | H3 | 142.0° | 86.0° |
C6 | N3 | C10 | H17 | 18.2° | 26.9° |
C6 | N3 | C10 | H18 | 140.8° | 92.6° |
C7 | N3 | C6 | C4 | 6.3° | 6.1° |
N3 | C7 | N2 | H3 | 121.3° | 117.8° |
N3 | C7 | N2 | N1 | 43.3° | 57.6° |
N3 | C7 | N2 | C11 | 76.3° | 177.3° |
N3 | C7 | C8 | H13 | 175.1° | 156.5° |
N3 | C7 | C8 | H14 | 65.0° | 84.7° |
C7 | N3 | C10 | H17 | 172.4° | 153.5° |
C7 | N3 | C10 | H18 | 49.8° | 87.0° |
C6 | C4 | C5 | O2 | 3.5° | 1.8° |
C6 | C4 | C5 | N1 | 175.7° | 179.2° |
C6 | C4 | C5 | C1 | 177.9° | 178.2° |
C6 | C4 | N1 | N2 | 11.9° | 4.3° |
C6 | C4 | N1 | C3 | 178.9° | 176.3° |
C7 | N2 | N1 | C4 | 40.0° | 43.9° |
C7 | N2 | N1 | C11 | 119.5° | 124.7° |
C7 | N2 | N1 | C3 | 150.6° | 136.7° |
C7 | N2 | C11 | C12 | 56.5° | 40.0° |
C7 | N2 | C11 | C16 | 175.2° | 167.0° |
C7 | N2 | C11 | H12 | 61.2° | 76.5° |
N2 | C7 | C8 | H13 | 61.8° | 80.5° |
N2 | C7 | C8 | H14 | 58.1° | 38.3° |
O2 | C5 | C4 | C1 | 178.7° | 180.0° |
O2 | C5 | C4 | N1 | 179.2° | 179.0° |
O2 | C5 | C1 | O1 | 0.4° | 0.8° |
O2 | C5 | C1 | C2 | 179.2° | 178.9° |
C5 | C4 | N1 | N2 | 172.1° | 176.4° |
C5 | C4 | N1 | C3 | 2.9° | 3.0° |
C4 | C5 | C1 | O1 | 178.3° | 179.2° |
C4 | C5 | C1 | C2 | 0.4° | 1.1° |
C4 | C5 | O2 | H20 | 178.5° | 180.0° |
N1 | C4 | C5 | C1 | 2.2° | 1.1° |
C4 | N1 | N2 | C3 | 169.5° | 179.4° |
C4 | N1 | N2 | C11 | 79.5° | 168.6° |
C4 | N1 | C3 | C2 | 1.9° | 2.6° |
C4 | N1 | C3 | H19 | 178.1° | 177.6° |
C5 | C1 | O1 | C2 | 178.7° | 179.7° |
C5 | C1 | C2 | C3 | 0.7° | 1.5° |
C5 | C1 | C2 | H1 | 179.3° | 178.5° |
C1 | C5 | O2 | H20 | 0.2° | 0.0° |
N2 | N1 | C3 | C2 | 171.0° | 176.7° |
N1 | N2 | C11 | C12 | 179.1° | 164.9° |
N1 | N2 | C11 | C16 | 50.8° | 68.0° |
N1 | N2 | C7 | H3 | 164.6° | 60.1° |
N1 | N2 | C11 | H12 | 63.1° | 48.4° |
N2 | N1 | C3 | H19 | 9.0° | 3.0° |
C11 | N2 | N1 | C3 | 89.9° | 12.0° |
N2 | C11 | C12 | C16 | 128.4° | 121.8° |
N2 | C11 | C12 | H12 | 117.4° | 116.4° |
N2 | C11 | C16 | H12 | 113.4° | 116.3° |
N2 | C11 | C12 | C21 | 131.2° | 108.1° |
N2 | C11 | C12 | C13 | 47.2° | 73.3° |
N2 | C11 | C16 | C20 | 100.8° | 131.0° |
N2 | C11 | C16 | C15 | 77.7° | 45.8° |
C11 | N2 | C7 | H3 | 44.9° | 64.9° |
N1 | C3 | C2 | C1 | 0.0° | 0.4° |
N1 | C3 | C2 | H19 | 180.0° | 179.7° |
N1 | C3 | C2 | H1 | 180.0° | 179.7° |
O1 | C1 | C2 | C3 | 179.4° | 178.8° |
O1 | C1 | C2 | H1 | 0.7° | 1.2° |
C1 | C2 | C3 | H1 | 180.0° | 180.0° |
C1 | C2 | C3 | H19 | 180.0° | 179.9° |
C12 | C11 | C16 | H12 | 114.0° | 121.9° |
C11 | C12 | C21 | C22 | 178.0° | 177.2° |
C11 | C12 | C21 | C13 | 178.4° | 178.7° |
C11 | C12 | C13 | C24 | 178.3° | 176.9° |
C11 | C12 | C13 | C14 | 6.5° | 4.2° |
C12 | C11 | C16 | C20 | 126.6° | 107.2° |
C12 | C11 | C16 | C15 | 54.9° | 76.0° |
C11 | C12 | C21 | H10 | 2.0° | 2.8° |
C16 | C11 | C12 | C21 | 100.5° | 130.1° |
C16 | C11 | C12 | C13 | 81.1° | 48.5° |
C11 | C16 | C20 | C15 | 178.6° | 176.7° |
C11 | C16 | C20 | C19 | 177.8° | 174.2° |
C11 | C16 | C15 | S3 | 1.0° | 9.1° |
C11 | C16 | C15 | C17 | 177.0° | 173.1° |
C11 | C16 | C20 | H9 | 2.1° | 5.8° |
C22 | C21 | C12 | H10 | 180.0° | 180.0° |
C21 | C22 | C23 | H11 | 180.0° | 180.0° |
C22 | C21 | C12 | C13 | 0.4° | 1.4° |
C21 | C22 | C23 | F2 | 179.9° | 179.3° |
C21 | C22 | C23 | C24 | 0.1° | 0.6° |
C12 | C21 | C22 | C23 | 0.3° | 0.3° |
C21 | C12 | C13 | C24 | 0.1° | 1.6° |
C21 | C12 | C13 | C14 | 175.1° | 177.3° |
C12 | C21 | C22 | H11 | 179.6° | 179.8° |
C21 | C12 | C11 | H12 | 13.7° | 8.2° |
C22 | C23 | F2 | C24 | 179.9° | 179.9° |
C22 | C23 | C24 | C13 | 0.5° | 0.4° |
C22 | C23 | C24 | F1 | 179.9° | 179.5° |
C23 | C22 | C21 | H10 | 179.7° | 179.8° |
C12 | C13 | C24 | C23 | 0.4° | 0.8° |
C12 | C13 | C24 | C14 | 175.2° | 179.1° |
C12 | C13 | C24 | F1 | 180.0° | 179.3° |
C12 | C13 | C14 | S3 | 68.2° | 12.7° |
C12 | C13 | C14 | H4 | 172.5° | 108.6° |
C12 | C13 | C14 | H5 | 51.1° | 134.0° |
C13 | C12 | C21 | H10 | 179.5° | 178.6° |
C13 | C12 | C11 | H12 | 164.7° | 170.3° |
F2 | C23 | C24 | C13 | 179.5° | 179.5° |
F2 | C23 | C24 | F1 | 0.1° | 0.6° |
F2 | C23 | C22 | H11 | 0.1° | 0.8° |
C23 | C24 | C13 | F1 | 179.6° | 179.9° |
C23 | C24 | C13 | C14 | 175.6° | 178.4° |
C24 | C23 | C22 | H11 | 179.9° | 179.3° |
C24 | C13 | C14 | S3 | 107.0° | 166.3° |
C24 | C13 | C14 | H4 | 12.3° | 72.4° |
C24 | C13 | C14 | H5 | 133.7° | 45.0° |
C14 | C13 | C24 | F1 | 4.8° | 1.5° |
C13 | C14 | S3 | H4 | 119.3° | 121.3° |
C13 | C14 | S3 | H5 | 119.3° | 121.3° |
C13 | C14 | S3 | C15 | 58.5° | 64.2° |
C13 | C14 | H4 | H5 | 122.0° | 117.5° |
C14 | S3 | C15 | C16 | 5.3° | 64.3° |
C14 | S3 | C15 | C17 | 172.7° | 113.5° |
S3 | C14 | H4 | H5 | 122.0° | 117.4° |
C16 | C20 | C19 | H9 | 180.0° | 180.0° |
C20 | C16 | C15 | S3 | 179.3° | 174.2° |
C20 | C16 | C15 | C17 | 1.4° | 3.6° |
C16 | C20 | C19 | C18 | 0.4° | 0.1° |
C16 | C20 | C19 | H8 | 179.6° | 180.0° |
C20 | C16 | C11 | H12 | 12.6° | 14.6° |
C15 | C16 | C20 | C19 | 0.7° | 2.5° |
C16 | C15 | S3 | C17 | 178.0° | 177.8° |
C16 | C15 | C17 | C18 | 1.0° | 2.3° |
C16 | C15 | C17 | H6 | 179.0° | 177.6° |
C15 | C16 | C20 | H9 | 179.3° | 177.5° |
C15 | C16 | C11 | H12 | 168.9° | 162.1° |
C20 | C19 | C18 | H8 | 180.0° | 179.9° |
C20 | C19 | C18 | C17 | 0.8° | 1.2° |
C20 | C19 | C18 | H7 | 179.2° | 178.8° |
S3 | C15 | C17 | C18 | 179.2° | 175.5° |
C15 | S3 | C14 | H4 | 177.8° | 57.1° |
C15 | S3 | C14 | H5 | 60.8° | 174.5° |
S3 | C15 | C17 | H6 | 0.8° | 4.6° |
C15 | C17 | C18 | C19 | 0.1° | 0.1° |
C15 | C17 | C18 | H6 | 180.0° | 179.9° |
C15 | C17 | C18 | H7 | 179.9° | 179.9° |
C19 | C18 | C17 | H7 | 180.0° | 180.0° |
C19 | C18 | C17 | H6 | 179.9° | 180.0° |
C18 | C19 | C20 | H9 | 179.6° | 179.9° |
C17 | C18 | C19 | H8 | 179.2° | 178.7° |
H1 | C2 | C3 | H19 | 0.1° | 0.1° |
H3 | C7 | C8 | H13 | 57.0° | 37.2° |
H3 | C7 | C8 | H14 | 176.9° | 156.1° |
H6 | C17 | C18 | H7 | 0.1° | 0.0° |
H7 | C18 | C19 | H8 | 0.8° | 1.3° |
H8 | C19 | C20 | H9 | 0.4° | 0.0° |
H10 | C21 | C22 | H11 | 0.4° | 0.2° |
H15 | C9 | C10 | H17 | 59.7° | 50.8° |
H15 | C9 | C10 | H18 | 177.7° | 170.2° |
H16 | C9 | C10 | H17 | 59.5° | 69.7° |
H16 | C9 | C10 | H18 | 63.1° | 49.7° |