EET
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C18 | C19 | sing | 1.53Å | 1.51Å | |
C18 | C17 | sing | 1.53Å | 1.52Å | |
C19 | C20 | sing | 1.51Å | 1.50Å | |
C16 | C17 | sing | 1.51Å | 1.51Å | |
C16 | C15 | doub | 1.31Å | 1.40Å | |
O3 | C20 | doub | 1.21Å | 1.26Å | |
C20 | O4 | sing | 1.34Å | 1.26Å | |
C15 | C14 | sing | 1.51Å | 1.51Å | |
C14 | C13 | sing | 1.51Å | 1.52Å | |
C13 | C12 | doub | 1.31Å | 1.40Å | |
C10 | C11 | sing | 1.51Å | 1.52Å | |
C10 | C9 | doub | 1.31Å | 1.41Å | |
C12 | C11 | sing | 1.51Å | 1.51Å | |
C9 | C8 | sing | 1.51Å | 1.51Å | |
C8 | C7 | sing | 1.53Å | 1.54Å | |
C7 | C6 | sing | 1.53Å | 1.51Å | |
C7 | O2 | sing | 1.43Å | 1.40Å | |
C6 | C5 | sing | 1.53Å | 1.52Å | |
C5 | C4 | sing | 1.53Å | 1.51Å | |
C4 | C3 | sing | 1.53Å | 1.51Å | |
C3 | C2 | sing | 1.53Å | 1.51Å | |
C2 | C1 | sing | 1.53Å | 1.52Å | |
C6 | O1 | sing | 1.43Å | 1.39Å | |
O4 | H1 | sing | 0.97Å | 0.95Å | |
C19 | H2 | sing | 1.09Å | 1.10Å | |
C19 | H3 | sing | 1.09Å | 1.10Å | |
C18 | H4 | sing | 1.09Å | 1.10Å | |
C18 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C17 | H7 | sing | 1.09Å | 1.10Å | |
C16 | H8 | sing | 1.08Å | 1.08Å | |
C15 | H9 | sing | 1.08Å | 1.08Å | |
C14 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C13 | H12 | sing | 1.08Å | 1.08Å | |
C12 | H14 | sing | 1.08Å | 1.08Å | |
C11 | H16 | sing | 1.09Å | 1.10Å | |
C11 | H17 | sing | 1.09Å | 1.10Å | |
C10 | H18 | sing | 1.08Å | 1.08Å | |
C9 | H19 | sing | 1.08Å | 1.08Å | |
C8 | H20 | sing | 1.09Å | 1.10Å | |
C8 | H21 | sing | 1.09Å | 1.10Å | |
C7 | H22 | sing | 1.09Å | 1.10Å | |
O2 | H23 | sing | 0.97Å | 0.95Å | |
C6 | H24 | sing | 1.09Å | 1.10Å | |
C5 | H25 | sing | 1.09Å | 1.10Å | |
C5 | H26 | sing | 1.09Å | 1.10Å | |
C4 | H27 | sing | 1.09Å | 1.10Å | |
C4 | H28 | sing | 1.09Å | 1.10Å | |
C3 | H29 | sing | 1.09Å | 1.10Å | |
C3 | H30 | sing | 1.09Å | 1.10Å | |
C2 | H31 | sing | 1.09Å | 1.10Å | |
C2 | H32 | sing | 1.09Å | 1.10Å | |
C1 | H33 | sing | 1.09Å | 1.10Å | |
C1 | H34 | sing | 1.09Å | 1.10Å | |
C1 | H35 | sing | 1.09Å | 1.10Å | |
O1 | H36 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C19 | C18 | C17 | 114.1° | 109.5° |
C18 | C19 | C20 | 114.2° | 109.5° |
C18 | C19 | H2 | 108.3° | 109.5° |
C18 | C19 | H3 | 108.3° | 109.5° |
C19 | C18 | H4 | 108.3° | 109.5° |
C19 | C18 | H5 | 108.3° | 109.5° |
C18 | C17 | C16 | 109.8° | 109.5° |
C17 | C18 | H4 | 108.3° | 109.5° |
C17 | C18 | H5 | 108.3° | 109.5° |
C18 | C17 | H6 | 109.4° | 109.4° |
C18 | C17 | H7 | 109.4° | 109.4° |
C19 | C20 | O3 | 119.4° | 120.0° |
C19 | C20 | O4 | 120.1° | 120.0° |
C20 | C19 | H2 | 108.3° | 109.5° |
C20 | C19 | H3 | 108.3° | 109.5° |
C17 | C16 | C15 | 119.3° | 120.0° |
C16 | C17 | H6 | 109.4° | 109.5° |
C16 | C17 | H7 | 109.4° | 109.5° |
C17 | C16 | H8 | 120.4° | 120.0° |
C16 | C15 | C14 | 121.4° | 120.0° |
C15 | C16 | H8 | 120.4° | 120.0° |
C16 | C15 | H9 | 119.3° | 119.9° |
O3 | C20 | O4 | 120.5° | 120.0° |
C20 | O4 | H1 | 109.5° | 117.0° |
C15 | C14 | C13 | 105.4° | 109.5° |
C14 | C15 | H9 | 119.3° | 120.1° |
C15 | C14 | H10 | 110.5° | 109.5° |
C15 | C14 | H11 | 110.5° | 109.5° |
C14 | C13 | C12 | 124.8° | 120.0° |
C13 | C14 | H10 | 110.5° | 109.4° |
C13 | C14 | H11 | 110.5° | 109.5° |
C14 | C13 | H12 | 117.6° | 120.0° |
C13 | C12 | C11 | 124.7° | 120.0° |
C12 | C13 | H12 | 117.6° | 120.0° |
C13 | C12 | H14 | 117.6° | 120.0° |
C11 | C10 | C9 | 127.2° | 120.0° |
C10 | C11 | C12 | 112.6° | 109.5° |
C10 | C11 | H16 | 108.7° | 109.5° |
C10 | C11 | H17 | 108.7° | 109.4° |
C11 | C10 | H18 | 116.4° | 120.0° |
C10 | C9 | C8 | 125.4° | 120.0° |
C9 | C10 | H18 | 116.4° | 120.0° |
C10 | C9 | H19 | 117.3° | 120.0° |
C11 | C12 | H14 | 117.7° | 120.0° |
C12 | C11 | H16 | 108.7° | 109.5° |
C12 | C11 | H17 | 108.7° | 109.5° |
C9 | C8 | C7 | 111.8° | 109.4° |
C8 | C9 | H19 | 117.3° | 120.0° |
C9 | C8 | H20 | 108.9° | 109.5° |
C9 | C8 | H21 | 108.9° | 109.5° |
C8 | C7 | C6 | 112.6° | 109.4° |
C8 | C7 | O2 | 106.2° | 109.5° |
C7 | C8 | H20 | 108.9° | 109.5° |
C7 | C8 | H21 | 108.9° | 109.4° |
C8 | C7 | H22 | 109.1° | 109.5° |
C6 | C7 | O2 | 108.2° | 109.4° |
C7 | C6 | C5 | 107.1° | 109.5° |
C7 | C6 | O1 | 114.0° | 109.5° |
C6 | C7 | H22 | 109.5° | 109.4° |
C7 | C6 | H24 | 106.9° | 109.5° |
O2 | C7 | H22 | 111.1° | 109.5° |
C7 | O2 | H23 | 109.5° | 114.0° |
C6 | C5 | C4 | 121.0° | 109.5° |
C5 | C6 | O1 | 113.3° | 109.5° |
C5 | C6 | H24 | 106.7° | 109.4° |
C6 | C5 | H25 | 106.5° | 109.5° |
C6 | C5 | H26 | 106.5° | 109.4° |
C5 | C4 | C3 | 117.8° | 109.4° |
C4 | C5 | H25 | 106.5° | 109.5° |
C4 | C5 | H26 | 106.5° | 109.5° |
C5 | C4 | H27 | 107.4° | 109.5° |
C5 | C4 | H28 | 107.3° | 109.5° |
C4 | C3 | C2 | 119.4° | 109.5° |
C3 | C4 | H27 | 107.3° | 109.5° |
C3 | C4 | H28 | 107.4° | 109.5° |
C4 | C3 | H29 | 106.9° | 109.5° |
C4 | C3 | H30 | 106.9° | 109.5° |
C3 | C2 | C1 | 114.8° | 109.5° |
C2 | C3 | H29 | 106.9° | 109.4° |
C2 | C3 | H30 | 106.9° | 109.4° |
C3 | C2 | H31 | 108.1° | 109.4° |
C3 | C2 | H32 | 108.1° | 109.4° |
C1 | C2 | H31 | 108.1° | 109.5° |
C1 | C2 | H32 | 108.1° | 109.5° |
C2 | C1 | H33 | 109.5° | 109.5° |
C2 | C1 | H34 | 109.5° | 109.5° |
C2 | C1 | H35 | 109.5° | 109.4° |
O1 | C6 | H24 | 108.4° | 109.5° |
C6 | O1 | H36 | 109.5° | 113.9° |
H2 | C19 | H3 | 109.5° | 109.4° |
H4 | C18 | H5 | 109.5° | 109.4° |
H6 | C17 | H7 | 109.5° | 109.5° |
H10 | C14 | H11 | 109.5° | 109.4° |
H16 | C11 | H17 | 109.5° | 109.4° |
H20 | C8 | H21 | 109.5° | 109.5° |
H25 | C5 | H26 | 109.5° | 109.5° |
H27 | C4 | H28 | 109.5° | 109.4° |
H29 | C3 | H30 | 109.5° | 109.5° |
H31 | C2 | H32 | 109.5° | 109.6° |
H33 | C1 | H34 | 109.5° | 109.5° |
H33 | C1 | H35 | 109.4° | 109.4° |
H34 | C1 | H35 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C19 | C18 | C17 | H4 | 120.7° | 120.0° |
C19 | C18 | C17 | H5 | 120.7° | 120.1° |
C18 | C19 | C20 | H2 | 120.7° | 120.0° |
C18 | C19 | C20 | H3 | 120.7° | 120.0° |
C19 | C18 | C17 | C16 | 174.7° | 180.0° |
C18 | C19 | C20 | O3 | 91.9° | 0.0° |
C18 | C19 | C20 | O4 | 87.3° | 180.0° |
C18 | C19 | H2 | H3 | 117.8° | 120.0° |
C19 | C18 | H4 | H5 | 117.9° | 120.0° |
C19 | C18 | C17 | H6 | 54.7° | 60.0° |
C19 | C18 | C17 | H7 | 65.2° | 60.0° |
C17 | C18 | C19 | C20 | 6.7° | 180.0° |
C18 | C17 | C16 | H6 | 120.0° | 120.0° |
C18 | C17 | C16 | H7 | 120.1° | 120.0° |
C18 | C17 | C16 | C15 | 142.5° | 127.6° |
C17 | C18 | C19 | H2 | 127.4° | 60.0° |
C17 | C18 | C19 | H3 | 113.9° | 60.0° |
C17 | C18 | H4 | H5 | 117.9° | 120.0° |
C18 | C17 | H6 | H7 | 119.9° | 119.9° |
C18 | C17 | C16 | H8 | 37.5° | 52.4° |
C19 | C20 | O3 | O4 | 179.2° | 180.0° |
C19 | C20 | O4 | H1 | 179.1° | 180.0° |
C20 | C19 | H2 | H3 | 117.9° | 120.0° |
C20 | C19 | C18 | H4 | 127.4° | 60.0° |
C20 | C19 | C18 | H5 | 113.9° | 60.0° |
C17 | C16 | C15 | H8 | 180.0° | 180.0° |
C17 | C16 | C15 | C14 | 9.7° | 7.2° |
C16 | C17 | C18 | H4 | 64.6° | 60.0° |
C16 | C17 | C18 | H5 | 54.1° | 60.0° |
C16 | C17 | H6 | H7 | 119.8° | 120.0° |
C17 | C16 | C15 | H9 | 170.3° | 172.8° |
C16 | C15 | C14 | H9 | 180.0° | 180.0° |
C16 | C15 | C14 | C13 | 142.4° | 126.4° |
C15 | C16 | C17 | H6 | 97.4° | 7.7° |
C15 | C16 | C17 | H7 | 22.5° | 112.4° |
C16 | C15 | C14 | H10 | 23.0° | 113.6° |
C16 | C15 | C14 | H11 | 98.3° | 6.4° |
O3 | C20 | O4 | H1 | 0.0° | 0.1° |
O3 | C20 | C19 | H2 | 28.8° | 120.0° |
O3 | C20 | C19 | H3 | 147.5° | 120.0° |
O4 | C20 | C19 | H2 | 152.0° | 60.0° |
O4 | C20 | C19 | H3 | 33.4° | 60.0° |
C15 | C14 | C13 | H10 | 119.3° | 120.0° |
C15 | C14 | C13 | H11 | 119.3° | 120.1° |
C15 | C14 | C13 | C12 | 142.1° | 127.6° |
C14 | C15 | C16 | H8 | 170.3° | 172.8° |
C15 | C14 | H10 | H11 | 121.9° | 120.0° |
C15 | C14 | C13 | H12 | 38.0° | 52.4° |
C14 | C13 | C12 | H12 | 180.0° | 180.0° |
C14 | C13 | C12 | C11 | 45.5° | 7.2° |
C13 | C14 | C15 | H9 | 37.7° | 53.6° |
C13 | C14 | H10 | H11 | 121.9° | 120.0° |
C14 | C13 | C12 | H14 | 134.5° | 172.8° |
C13 | C12 | C11 | C10 | 91.9° | 126.4° |
C13 | C12 | C11 | H14 | 180.0° | 180.0° |
C12 | C13 | C14 | H10 | 98.6° | 7.6° |
C12 | C13 | C14 | H11 | 22.7° | 112.3° |
C13 | C12 | C11 | H16 | 28.6° | 113.6° |
C13 | C12 | C11 | H17 | 147.6° | 6.4° |
C11 | C10 | C9 | H18 | 180.0° | 179.9° |
C10 | C11 | C12 | H16 | 120.5° | 120.0° |
C10 | C11 | C12 | H17 | 120.5° | 120.0° |
C11 | C10 | C9 | C8 | 12.6° | 7.8° |
C10 | C11 | C12 | H14 | 88.1° | 53.6° |
C10 | C11 | H16 | H17 | 118.5° | 119.9° |
C11 | C10 | C9 | H19 | 167.4° | 172.2° |
C9 | C10 | C11 | C12 | 40.6° | 126.8° |
C10 | C9 | C8 | H19 | 180.0° | 180.0° |
C10 | C9 | C8 | C7 | 145.9° | 126.8° |
C9 | C10 | C11 | H16 | 161.1° | 6.8° |
C9 | C10 | C11 | H17 | 79.9° | 113.2° |
C10 | C9 | C8 | H20 | 93.8° | 113.2° |
C10 | C9 | C8 | H21 | 25.5° | 6.8° |
C11 | C12 | C13 | H12 | 134.6° | 172.8° |
C12 | C11 | H16 | H17 | 118.6° | 120.0° |
C12 | C11 | C10 | H18 | 139.4° | 53.1° |
C9 | C8 | C7 | H20 | 120.4° | 120.0° |
C9 | C8 | C7 | H21 | 120.3° | 120.0° |
C9 | C8 | C7 | C6 | 65.9° | 175.0° |
C9 | C8 | C7 | O2 | 175.9° | 65.0° |
C8 | C9 | C10 | H18 | 167.4° | 172.2° |
C9 | C8 | H20 | H21 | 118.9° | 120.1° |
C9 | C8 | C7 | H22 | 56.0° | 55.0° |
C8 | C7 | C6 | O2 | 117.1° | 120.0° |
C8 | C7 | C6 | H22 | 121.6° | 120.0° |
C8 | C7 | O2 | H22 | 118.6° | 120.1° |
C8 | C7 | C6 | C5 | 46.0° | 175.0° |
C8 | C7 | C6 | O1 | 80.2° | 55.0° |
C7 | C8 | C9 | H19 | 34.1° | 53.2° |
C7 | C8 | H20 | H21 | 118.9° | 120.0° |
C8 | C7 | O2 | H23 | 180.0° | 59.9° |
C8 | C7 | C6 | H24 | 160.1° | 65.0° |
C6 | C7 | O2 | H22 | 120.3° | 120.0° |
C7 | C6 | C5 | O1 | 126.6° | 120.0° |
C7 | C6 | C5 | H24 | 114.2° | 120.0° |
C7 | C6 | C5 | C4 | 171.6° | 175.0° |
C7 | C6 | O1 | H24 | 118.9° | 120.0° |
C6 | C7 | C8 | H20 | 173.8° | 65.0° |
C6 | C7 | C8 | H21 | 54.5° | 55.0° |
C6 | C7 | O2 | H23 | 58.8° | 60.0° |
C7 | C6 | C5 | H25 | 66.8° | 55.0° |
C7 | C6 | C5 | H26 | 50.0° | 65.0° |
C7 | C6 | O1 | H36 | 180.0° | 60.0° |
O2 | C7 | C6 | C5 | 71.1° | 55.0° |
O2 | C7 | C6 | O1 | 162.7° | 65.0° |
O2 | C7 | C8 | H20 | 55.5° | 54.9° |
O2 | C7 | C8 | H21 | 63.8° | 175.0° |
O2 | C7 | C6 | H24 | 43.0° | 175.0° |
C6 | C5 | C4 | H25 | 121.6° | 120.0° |
C6 | C5 | C4 | H26 | 121.6° | 120.0° |
C6 | C5 | C4 | C3 | 107.7° | 180.0° |
C5 | C6 | O1 | H24 | 118.2° | 120.0° |
C5 | C6 | C7 | H22 | 167.6° | 65.0° |
C6 | C5 | H25 | H26 | 114.8° | 119.9° |
C6 | C5 | C4 | H27 | 131.1° | 60.0° |
C6 | C5 | C4 | H28 | 13.5° | 60.0° |
C5 | C6 | O1 | H36 | 57.2° | 60.0° |
C5 | C4 | C3 | H27 | 121.2° | 120.0° |
C5 | C4 | C3 | H28 | 121.2° | 120.0° |
C5 | C4 | C3 | C2 | 81.4° | 180.0° |
C4 | C5 | C6 | O1 | 45.0° | 65.0° |
C4 | C5 | C6 | H24 | 74.2° | 55.0° |
C4 | C5 | H25 | H26 | 114.8° | 120.1° |
C5 | C4 | H27 | H28 | 116.2° | 120.0° |
C5 | C4 | C3 | H29 | 157.2° | 60.0° |
C5 | C4 | C3 | H30 | 40.0° | 60.0° |
C4 | C3 | C2 | H29 | 121.4° | 120.0° |
C4 | C3 | C2 | H30 | 121.4° | 120.0° |
C4 | C3 | C2 | C1 | 130.0° | 180.0° |
C3 | C4 | C5 | H25 | 13.9° | 60.0° |
C3 | C4 | C5 | H26 | 130.6° | 60.0° |
C3 | C4 | H27 | H28 | 116.2° | 120.0° |
C4 | C3 | H29 | H30 | 115.5° | 120.1° |
C4 | C3 | C2 | H31 | 9.2° | 60.0° |
C4 | C3 | C2 | H32 | 109.2° | 60.0° |
C3 | C2 | C1 | H31 | 120.8° | 119.9° |
C3 | C2 | C1 | H32 | 120.8° | 119.9° |
C2 | C3 | C4 | H27 | 39.8° | 60.0° |
C2 | C3 | C4 | H28 | 157.4° | 60.0° |
C2 | C3 | H29 | H30 | 115.5° | 119.9° |
C3 | C2 | H31 | H32 | 117.5° | 119.9° |
C3 | C2 | C1 | H33 | 180.0° | 60.0° |
C3 | C2 | C1 | H34 | 60.0° | 60.0° |
C3 | C2 | C1 | H35 | 60.0° | 180.0° |
C1 | C2 | C3 | H29 | 108.6° | 60.0° |
C1 | C2 | C3 | H30 | 8.6° | 60.0° |
C1 | C2 | H31 | H32 | 117.5° | 120.1° |
C2 | C1 | H33 | H34 | 120.0° | 120.1° |
C2 | C1 | H33 | H35 | 120.0° | 119.9° |
C2 | C1 | H34 | H35 | 120.0° | 120.0° |
O1 | C6 | C7 | H22 | 41.5° | 175.0° |
O1 | C6 | C5 | H25 | 166.7° | 175.0° |
O1 | C6 | C5 | H26 | 76.6° | 55.0° |
H2 | C19 | C18 | H4 | 111.9° | 179.9° |
H2 | C19 | C18 | H5 | 6.8° | 60.0° |
H3 | C19 | C18 | H4 | 6.7° | 60.1° |
H3 | C19 | C18 | H5 | 125.4° | 180.0° |
H4 | C18 | C17 | H6 | 175.4° | 180.0° |
H4 | C18 | C17 | H7 | 55.4° | 60.1° |
H5 | C18 | C17 | H6 | 66.0° | 60.1° |
H5 | C18 | C17 | H7 | 174.1° | 180.0° |
H6 | C17 | C16 | H8 | 82.6° | 172.3° |
H7 | C17 | C16 | H8 | 157.5° | 67.6° |
H8 | C16 | C15 | H9 | 9.7° | 7.2° |
H9 | C15 | C14 | H10 | 157.0° | 66.4° |
H9 | C15 | C14 | H11 | 81.7° | 173.6° |
H10 | C14 | C13 | H12 | 81.4° | 172.4° |
H11 | C14 | C13 | H12 | 157.3° | 67.7° |
H12 | C13 | C12 | H14 | 45.4° | 7.3° |
H14 | C12 | C11 | H16 | 151.4° | 66.4° |
H14 | C12 | C11 | H17 | 32.4° | 173.6° |
H16 | C11 | C10 | H18 | 18.9° | 173.1° |
H17 | C11 | C10 | H18 | 100.1° | 66.9° |
H18 | C10 | C9 | H19 | 12.6° | 7.8° |
H19 | C9 | C8 | H20 | 86.2° | 66.8° |
H19 | C9 | C8 | H21 | 154.5° | 173.1° |
H20 | C8 | C7 | H22 | 64.4° | 175.0° |
H21 | C8 | C7 | H22 | 176.3° | 65.0° |
H22 | C7 | O2 | H23 | 61.4° | 180.0° |
H22 | C7 | C6 | H24 | 78.3° | 55.0° |
H24 | C6 | C5 | H25 | 47.4° | 65.0° |
H24 | C6 | C5 | H26 | 164.2° | 175.0° |
H24 | C6 | O1 | H36 | 61.1° | 180.0° |
H25 | C5 | C4 | H27 | 107.3° | 180.0° |
H25 | C5 | C4 | H28 | 135.1° | 60.0° |
H26 | C5 | C4 | H27 | 9.5° | 60.0° |
H26 | C5 | C4 | H28 | 108.1° | 180.0° |
H27 | C4 | C3 | H29 | 81.6° | 180.0° |
H27 | C4 | C3 | H30 | 161.2° | 60.0° |
H28 | C4 | C3 | H29 | 36.0° | 60.0° |
H28 | C4 | C3 | H30 | 81.2° | 180.0° |
H29 | C3 | C2 | H31 | 130.6° | 180.0° |
H29 | C3 | C2 | H32 | 12.2° | 60.0° |
H30 | C3 | C2 | H31 | 112.2° | 60.0° |
H30 | C3 | C2 | H32 | 129.4° | 180.0° |
H31 | C2 | C1 | H33 | 59.2° | 180.0° |
H31 | C2 | C1 | H34 | 179.2° | 59.9° |
H31 | C2 | C1 | H35 | 60.8° | 60.1° |
H32 | C2 | C1 | H33 | 59.2° | 59.9° |
H32 | C2 | C1 | H34 | 60.8° | 180.0° |
H32 | C2 | C1 | H35 | 179.2° | 60.0° |
H33 | C1 | H34 | H35 | 120.0° | 120.0° |