ESZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O3 | C18 | sing | 1.36Å | 1.36Å | |
C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | sing | 1.51Å | 1.52Å | |
C16 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.54Å | 1.52Å | |
C21 | C2 | sing | 1.50Å | 1.48Å | |
C14 | C12 | sing | 1.53Å | 1.52Å | |
C2 | C12 | sing | 1.53Å | 1.52Å | |
C2 | C3 | sing | 1.52Å | 1.53Å | |
C12 | C10 | sing | 1.52Å | 1.52Å | |
C3 | C4 | sing | 1.54Å | 1.54Å | |
C10 | C9 | sing | 1.53Å | 1.52Å | |
C10 | C5 | sing | 1.55Å | 1.52Å | |
C4 | C5 | sing | 1.51Å | 1.52Å | |
C9 | C8 | sing | 1.55Å | 1.53Å | |
C6 | C5 | sing | 1.53Å | 1.53Å | |
C5 | C7 | sing | 1.52Å | 1.52Å | |
C8 | C7 | sing | 1.55Å | 1.53Å | |
C8 | BR2 | sing | 1.97Å | 2.02Å | |
C7 | O1 | sing | 1.43Å | 1.43Å | |
C8 | H1 | sing | 1.09Å | 1.10Å | |
C7 | H2 | sing | 1.09Å | 1.10Å | |
O1 | H3 | sing | 0.97Å | 0.95Å | |
C6 | H4 | sing | 1.09Å | 1.10Å | |
C6 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C4 | H7 | sing | 1.09Å | 1.10Å | |
C4 | H8 | sing | 1.09Å | 1.10Å | |
C3 | H9 | sing | 1.09Å | 1.10Å | |
C3 | H10 | sing | 1.09Å | 1.10Å | |
C2 | H11 | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C10 | H13 | sing | 1.09Å | 1.10Å | |
C9 | H14 | sing | 1.09Å | 1.10Å | |
C9 | H15 | sing | 1.09Å | 1.10Å | |
C20 | H16 | sing | 1.08Å | 1.08Å | |
C19 | H17 | sing | 1.08Å | 1.08Å | |
O3 | H18 | sing | 0.97Å | 0.95Å | |
C17 | H19 | sing | 1.08Å | 1.08Å | |
C15 | H20 | sing | 1.09Å | 1.10Å | |
C15 | H21 | sing | 1.09Å | 1.10Å | |
C14 | H22 | sing | 1.09Å | 1.10Å | |
C14 | H23 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O3 | C18 | C17 | 120.0° | 120.2° |
O3 | C18 | C19 | 120.1° | 120.1° |
C18 | O3 | H18 | 109.5° | 114.0° |
C17 | C18 | C19 | 119.8° | 119.7° |
C18 | C17 | C16 | 120.7° | 120.6° |
C18 | C17 | H19 | 119.7° | 119.7° |
C18 | C19 | C20 | 119.6° | 119.6° |
C18 | C19 | H17 | 120.2° | 120.2° |
C17 | C16 | C15 | 118.4° | 117.6° |
C17 | C16 | C21 | 119.5° | 119.5° |
C16 | C17 | H19 | 119.7° | 119.7° |
C19 | C20 | C21 | 120.6° | 120.7° |
C19 | C20 | H16 | 119.7° | 119.7° |
C20 | C19 | H17 | 120.2° | 120.2° |
C15 | C16 | C21 | 122.1° | 122.9° |
C16 | C15 | C14 | 110.9° | 111.3° |
C16 | C15 | H20 | 109.1° | 109.1° |
C16 | C15 | H21 | 109.1° | 109.1° |
C16 | C21 | C20 | 119.8° | 119.9° |
C16 | C21 | C2 | 121.6° | 121.8° |
C20 | C21 | C2 | 118.5° | 118.3° |
C21 | C20 | H16 | 119.7° | 119.7° |
C15 | C14 | C12 | 108.5° | 107.8° |
C14 | C15 | H20 | 109.1° | 109.2° |
C14 | C15 | H21 | 109.1° | 109.0° |
C15 | C14 | H22 | 109.7° | 109.7° |
C15 | C14 | H23 | 109.7° | 109.7° |
C21 | C2 | C12 | 112.0° | 110.1° |
C21 | C2 | C3 | 112.5° | 111.6° |
C21 | C2 | H11 | 107.8° | 107.3° |
C14 | C12 | C2 | 108.9° | 107.8° |
C14 | C12 | C10 | 113.5° | 111.7° |
C14 | C12 | H12 | 109.8° | 110.6° |
C12 | C14 | H22 | 109.7° | 110.0° |
C12 | C14 | H23 | 109.7° | 109.8° |
C12 | C2 | C3 | 109.4° | 111.5° |
C2 | C12 | C10 | 104.9° | 106.5° |
C12 | C2 | H11 | 107.5° | 107.9° |
C2 | C12 | H12 | 109.8° | 109.8° |
C2 | C3 | C4 | 112.8° | 110.7° |
C2 | C3 | H9 | 108.7° | 109.2° |
C2 | C3 | H10 | 108.6° | 109.2° |
C3 | C2 | H11 | 107.3° | 108.2° |
C12 | C10 | C9 | 117.7° | 115.5° |
C12 | C10 | C5 | 111.9° | 106.2° |
C10 | C12 | H12 | 109.8° | 110.3° |
C12 | C10 | H13 | 107.4° | 110.5° |
C3 | C4 | C5 | 109.5° | 107.6° |
C3 | C4 | H7 | 109.5° | 109.8° |
C3 | C4 | H8 | 109.5° | 109.9° |
C4 | C3 | H9 | 108.6° | 109.2° |
C4 | C3 | H10 | 108.6° | 109.2° |
C9 | C10 | C5 | 104.7° | 101.5° |
C10 | C9 | C8 | 103.8° | 102.9° |
C9 | C10 | H13 | 107.3° | 110.5° |
C10 | C9 | H14 | 110.8° | 110.8° |
C10 | C9 | H15 | 110.9° | 110.7° |
C10 | C5 | C4 | 108.1° | 107.5° |
C10 | C5 | C6 | 111.8° | 109.6° |
C10 | C5 | C7 | 101.1° | 103.3° |
C5 | C10 | H13 | 107.4° | 112.3° |
C4 | C5 | C6 | 109.8° | 109.6° |
C4 | C5 | C7 | 117.1° | 116.8° |
C5 | C4 | H7 | 109.4° | 109.9° |
C5 | C4 | H8 | 109.5° | 109.8° |
C9 | C8 | C7 | 106.8° | 106.4° |
C9 | C8 | BR2 | 110.6° | 110.1° |
C9 | C8 | H1 | 110.7° | 110.1° |
C8 | C9 | H14 | 110.9° | 111.1° |
C8 | C9 | H15 | 110.9° | 110.3° |
C6 | C5 | C7 | 108.6° | 109.6° |
C5 | C6 | H4 | 109.5° | 109.4° |
C5 | C6 | H5 | 109.4° | 109.5° |
C5 | C6 | H6 | 109.5° | 109.5° |
C5 | C7 | C8 | 104.8° | 105.3° |
C5 | C7 | O1 | 110.9° | 110.3° |
C5 | C7 | H2 | 109.7° | 110.4° |
C7 | C8 | BR2 | 112.5° | 110.1° |
C8 | C7 | O1 | 110.7° | 110.3° |
C7 | C8 | H1 | 110.7° | 110.1° |
C8 | C7 | H2 | 109.6° | 110.3° |
BR2 | C8 | H1 | 105.6° | 110.1° |
O1 | C7 | H2 | 111.1° | 110.3° |
C7 | O1 | H3 | 109.5° | 114.0° |
H4 | C6 | H5 | 109.4° | 109.4° |
H4 | C6 | H6 | 109.5° | 109.5° |
H5 | C6 | H6 | 109.5° | 109.5° |
H7 | C4 | H8 | 109.5° | 109.8° |
H9 | C3 | H10 | 109.4° | 109.3° |
H14 | C9 | H15 | 109.5° | 110.8° |
H20 | C15 | H21 | 109.5° | 109.1° |
H22 | C14 | H23 | 109.5° | 109.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3 | C18 | C17 | C19 | 179.7° | 180.0° |
O3 | C18 | C17 | C16 | 179.6° | 179.9° |
O3 | C18 | C19 | C20 | 179.9° | 179.7° |
O3 | C18 | C19 | H17 | 0.1° | 0.3° |
O3 | C18 | C17 | H19 | 0.4° | 0.2° |
C18 | C17 | C16 | H19 | 180.0° | 179.9° |
C17 | C18 | C19 | C20 | 0.2° | 0.3° |
C18 | C17 | C16 | C15 | 179.7° | 179.4° |
C18 | C17 | C16 | C21 | 0.0° | 0.2° |
C17 | C18 | C19 | H17 | 179.8° | 179.7° |
C17 | C18 | O3 | H18 | 180.0° | 90.0° |
C19 | C18 | C17 | C16 | 0.7° | 0.1° |
C18 | C19 | C20 | H17 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 0.9° | 0.1° |
C18 | C19 | C20 | H16 | 179.1° | 180.0° |
C19 | C18 | O3 | H18 | 0.3° | 90.1° |
C19 | C18 | C17 | H19 | 179.3° | 179.8° |
C17 | C16 | C15 | C21 | 179.7° | 179.6° |
C17 | C16 | C21 | C20 | 1.1° | 0.4° |
C17 | C16 | C15 | C14 | 162.4° | 165.3° |
C17 | C16 | C21 | C2 | 178.7° | 179.3° |
C17 | C16 | C15 | H20 | 77.4° | 74.2° |
C17 | C16 | C15 | H21 | 42.2° | 44.9° |
C19 | C20 | C21 | C16 | 1.6° | 0.3° |
C19 | C20 | C21 | H16 | 180.0° | 179.9° |
C19 | C20 | C21 | C2 | 179.3° | 179.5° |
C15 | C16 | C21 | C20 | 179.2° | 179.1° |
C16 | C15 | C14 | H20 | 120.2° | 120.6° |
C16 | C15 | C14 | H21 | 120.2° | 120.4° |
C15 | C16 | C21 | C2 | 1.6° | 1.1° |
C16 | C15 | C14 | C12 | 50.4° | 48.7° |
C15 | C16 | C17 | H19 | 0.3° | 0.6° |
C16 | C15 | H20 | H21 | 119.3° | 119.1° |
C16 | C15 | C14 | H22 | 170.2° | 71.1° |
C16 | C15 | C14 | H23 | 69.5° | 168.2° |
C16 | C21 | C20 | C2 | 177.7° | 179.8° |
C21 | C16 | C15 | C14 | 17.9° | 15.1° |
C16 | C21 | C2 | C12 | 18.5° | 21.3° |
C16 | C21 | C2 | C3 | 142.2° | 145.7° |
C16 | C21 | C2 | H11 | 99.6° | 95.9° |
C16 | C21 | C20 | H16 | 178.5° | 179.6° |
C21 | C16 | C17 | H19 | 180.0° | 179.8° |
C21 | C16 | C15 | H20 | 102.3° | 105.4° |
C21 | C16 | C15 | H21 | 138.2° | 135.5° |
C20 | C21 | C2 | C12 | 163.9° | 158.9° |
C20 | C21 | C2 | C3 | 40.1° | 34.6° |
C20 | C21 | C2 | H11 | 78.0° | 83.8° |
C21 | C20 | C19 | H17 | 179.1° | 179.9° |
C15 | C14 | C12 | H22 | 119.8° | 119.6° |
C15 | C14 | C12 | H23 | 119.8° | 119.5° |
C15 | C14 | C12 | C2 | 68.8° | 70.4° |
C15 | C14 | C12 | C10 | 174.7° | 172.9° |
C15 | C14 | C12 | H12 | 51.4° | 49.6° |
C14 | C15 | H20 | H21 | 119.3° | 119.0° |
C15 | C14 | H22 | H23 | 120.4° | 120.7° |
C21 | C2 | C12 | C14 | 51.4° | 55.1° |
C21 | C2 | C12 | C3 | 125.4° | 124.5° |
C21 | C2 | C12 | H11 | 118.3° | 116.9° |
C21 | C2 | C3 | H11 | 118.5° | 117.9° |
C21 | C2 | C12 | C10 | 173.2° | 175.2° |
C21 | C2 | C3 | C4 | 176.6° | 179.5° |
C21 | C2 | C3 | H9 | 56.1° | 59.2° |
C21 | C2 | C3 | H10 | 62.9° | 60.2° |
C21 | C2 | C12 | H12 | 68.8° | 65.4° |
C2 | C21 | C20 | H16 | 0.8° | 0.6° |
C14 | C12 | C2 | C10 | 121.8° | 120.1° |
C14 | C12 | C2 | H12 | 120.2° | 120.6° |
C14 | C12 | C2 | C3 | 176.8° | 179.6° |
C14 | C12 | C10 | H12 | 123.3° | 123.5° |
C14 | C12 | C10 | C9 | 53.3° | 64.8° |
C14 | C12 | C10 | C5 | 174.6° | 176.5° |
C14 | C12 | C2 | H11 | 66.9° | 61.7° |
C14 | C12 | C10 | H13 | 67.8° | 61.5° |
C12 | C14 | C15 | H20 | 69.8° | 71.9° |
C12 | C14 | C15 | H21 | 170.6° | 169.1° |
C12 | C14 | H22 | H23 | 120.5° | 120.9° |
C12 | C2 | C3 | H11 | 116.4° | 118.5° |
C2 | C12 | C10 | H12 | 118.0° | 119.0° |
C12 | C2 | C3 | C4 | 58.3° | 56.0° |
C2 | C12 | C10 | C9 | 172.0° | 177.7° |
C2 | C12 | C10 | C5 | 66.7° | 66.0° |
C12 | C2 | C3 | H9 | 178.8° | 64.4° |
C12 | C2 | C3 | H10 | 62.2° | 176.2° |
C2 | C12 | C10 | H13 | 50.9° | 56.0° |
C2 | C12 | C14 | H22 | 171.3° | 49.2° |
C2 | C12 | C14 | H23 | 51.0° | 170.1° |
C3 | C2 | C12 | C10 | 61.4° | 60.3° |
C2 | C3 | C4 | H9 | 120.5° | 120.3° |
C2 | C3 | C4 | H10 | 120.5° | 120.2° |
C2 | C3 | C4 | C5 | 53.8° | 57.0° |
C2 | C3 | C4 | H7 | 66.1° | 176.6° |
C2 | C3 | C4 | H8 | 173.8° | 62.5° |
C2 | C3 | H9 | H10 | 118.5° | 119.4° |
C3 | C2 | C12 | H12 | 56.6° | 59.0° |
C12 | C10 | C9 | C5 | 125.0° | 114.4° |
C12 | C10 | C9 | H13 | 121.1° | 126.3° |
C12 | C10 | C5 | H13 | 117.6° | 120.9° |
C12 | C10 | C5 | C4 | 64.0° | 70.2° |
C12 | C10 | C9 | C8 | 158.2° | 156.1° |
C12 | C10 | C5 | C6 | 57.0° | 48.8° |
C12 | C10 | C5 | C7 | 172.3° | 165.7° |
C10 | C12 | C2 | H11 | 54.9° | 58.3° |
C12 | C10 | C9 | H14 | 39.1° | 85.1° |
C12 | C10 | C9 | H15 | 82.7° | 38.2° |
C10 | C12 | C14 | H22 | 54.9° | 67.5° |
C10 | C12 | C14 | H23 | 65.5° | 53.4° |
C3 | C4 | C5 | C10 | 54.5° | 64.0° |
C3 | C4 | C5 | H7 | 120.0° | 119.6° |
C3 | C4 | C5 | H8 | 120.0° | 119.6° |
C3 | C4 | C5 | C6 | 67.7° | 55.0° |
C3 | C4 | C5 | C7 | 167.8° | 179.5° |
C3 | C4 | H7 | H8 | 120.0° | 120.9° |
C4 | C3 | H9 | H10 | 118.5° | 119.4° |
C4 | C3 | C2 | H11 | 58.1° | 62.6° |
C9 | C10 | C5 | H13 | 113.9° | 118.0° |
C9 | C10 | C5 | C4 | 167.4° | 168.6° |
C10 | C9 | C8 | H14 | 119.1° | 118.6° |
C10 | C9 | C8 | H15 | 119.1° | 118.2° |
C9 | C10 | C5 | C6 | 71.6° | 72.3° |
C9 | C10 | C5 | C7 | 43.7° | 44.5° |
C10 | C9 | C8 | C7 | 9.6° | 24.1° |
C10 | C9 | C8 | BR2 | 113.2° | 95.2° |
C10 | C9 | C8 | H1 | 130.2° | 143.3° |
C9 | C10 | C12 | H12 | 70.1° | 58.7° |
C10 | C9 | H14 | H15 | 122.6° | 123.2° |
C10 | C5 | C4 | C6 | 122.2° | 119.0° |
C10 | C5 | C4 | C7 | 113.4° | 115.5° |
C5 | C10 | C9 | C8 | 33.2° | 41.7° |
C10 | C5 | C6 | C7 | 110.7° | 112.8° |
C10 | C5 | C7 | C8 | 36.9° | 29.3° |
C10 | C5 | C7 | O1 | 156.4° | 148.2° |
C10 | C5 | C7 | H2 | 80.6° | 89.7° |
C10 | C5 | C6 | H4 | 180.0° | 174.2° |
C10 | C5 | C6 | H5 | 60.0° | 65.8° |
C10 | C5 | C6 | H6 | 60.0° | 54.2° |
C10 | C5 | C4 | H7 | 65.5° | 176.4° |
C10 | C5 | C4 | H8 | 174.5° | 55.6° |
C5 | C10 | C12 | H12 | 51.3° | 53.0° |
C5 | C10 | C9 | H14 | 85.9° | 160.5° |
C5 | C10 | C9 | H15 | 152.3° | 76.2° |
C4 | C5 | C6 | C7 | 129.3° | 129.5° |
C4 | C5 | C7 | C8 | 154.2° | 147.1° |
C4 | C5 | C7 | O1 | 86.4° | 93.9° |
C4 | C5 | C7 | H2 | 36.7° | 28.1° |
C4 | C5 | C6 | H4 | 60.0° | 68.0° |
C4 | C5 | C6 | H5 | 60.0° | 51.9° |
C4 | C5 | C6 | H6 | 180.0° | 172.0° |
C5 | C4 | H7 | H8 | 120.0° | 120.9° |
C5 | C4 | C3 | H9 | 174.4° | 63.3° |
C5 | C4 | C3 | H10 | 66.7° | 177.3° |
C4 | C5 | C10 | H13 | 53.5° | 50.6° |
C9 | C8 | C7 | C5 | 17.2° | 3.5° |
C9 | C8 | C7 | BR2 | 121.6° | 119.2° |
C9 | C8 | C7 | H1 | 120.6° | 119.3° |
C9 | C8 | BR2 | H1 | 119.8° | 121.5° |
C9 | C8 | C7 | O1 | 136.8° | 122.4° |
C9 | C8 | C7 | H2 | 100.4° | 115.6° |
C8 | C9 | C10 | H13 | 80.7° | 77.6° |
C8 | C9 | H14 | H15 | 122.6° | 123.0° |
C6 | C5 | C7 | C8 | 80.8° | 87.5° |
C6 | C5 | C7 | O1 | 38.7° | 31.5° |
C6 | C5 | C7 | H2 | 161.7° | 153.6° |
C5 | C6 | H4 | H5 | 120.0° | 120.0° |
C5 | C6 | H4 | H6 | 120.0° | 120.0° |
C5 | C6 | H5 | H6 | 120.0° | 120.1° |
C6 | C5 | C4 | H7 | 172.3° | 64.5° |
C6 | C5 | C4 | H8 | 52.3° | 174.6° |
C6 | C5 | C10 | H13 | 174.5° | 169.7° |
C5 | C7 | C8 | O1 | 119.6° | 118.9° |
C5 | C7 | C8 | H2 | 117.6° | 119.0° |
C5 | C7 | C8 | BR2 | 138.8° | 122.7° |
C5 | C7 | O1 | H2 | 122.3° | 122.1° |
C5 | C7 | C8 | H1 | 103.4° | 115.8° |
C5 | C7 | O1 | H3 | 180.0° | 177.3° |
C7 | C5 | C6 | H4 | 69.3° | 61.4° |
C7 | C5 | C6 | H5 | 170.7° | 178.6° |
C7 | C5 | C6 | H6 | 50.7° | 58.5° |
C7 | C5 | C4 | H7 | 47.8° | 60.9° |
C7 | C5 | C4 | H8 | 72.2° | 59.9° |
C7 | C5 | C10 | H13 | 70.1° | 73.5° |
C7 | C8 | BR2 | H1 | 120.8° | 121.5° |
C8 | C7 | O1 | H2 | 121.9° | 122.0° |
C8 | C7 | O1 | H3 | 64.2° | 61.5° |
C7 | C8 | C9 | H14 | 109.5° | 142.7° |
C7 | C8 | C9 | H15 | 128.7° | 94.1° |
BR2 | C8 | C7 | O1 | 101.6° | 118.4° |
BR2 | C8 | C7 | H2 | 21.2° | 3.7° |
BR2 | C8 | C9 | H14 | 127.7° | 23.4° |
BR2 | C8 | C9 | H15 | 5.9° | 146.6° |
O1 | C7 | C8 | H1 | 16.2° | 3.1° |
H1 | C8 | C7 | H2 | 139.0° | 125.1° |
H1 | C8 | C9 | H14 | 11.1° | 98.1° |
H1 | C8 | C9 | H15 | 110.7° | 25.1° |
H2 | C7 | O1 | H3 | 57.7° | 60.5° |
H4 | C6 | H5 | H6 | 120.0° | 120.0° |
H7 | C4 | C3 | H9 | 54.4° | 56.3° |
H7 | C4 | C3 | H10 | 173.3° | 63.2° |
H8 | C4 | C3 | H9 | 65.7° | 177.2° |
H8 | C4 | C3 | H10 | 53.3° | 57.7° |
H9 | C3 | C2 | H11 | 62.4° | 177.1° |
H10 | C3 | C2 | H11 | 178.6° | 57.7° |
H11 | C2 | C12 | H12 | 172.9° | 177.7° |
H12 | C12 | C10 | H13 | 168.8° | 175.1° |
H12 | C12 | C14 | H22 | 68.4° | 169.3° |
H12 | C12 | C14 | H23 | 171.2° | 69.9° |
H13 | C10 | C9 | H14 | 160.2° | 41.2° |
H13 | C10 | C9 | H15 | 38.4° | 164.5° |
H16 | C20 | C19 | H17 | 0.9° | 0.0° |
H20 | C15 | C14 | H22 | 50.0° | 168.3° |
H20 | C15 | C14 | H23 | 170.3° | 47.7° |
H21 | C15 | C14 | H22 | 69.6° | 49.3° |
H21 | C15 | C14 | H23 | 50.7° | 71.4° |