8TU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C21 | C20 | sing | 1.53Å | 1.54Å | |
C21 | C22 | sing | 1.53Å | 1.54Å | |
C20 | C14 | sing | 1.53Å | 1.56Å | |
O13 | C12 | sing | 1.43Å | 1.38Å | |
C12 | C11 | sing | 1.53Å | 1.52Å | |
C15 | C14 | sing | 1.53Å | 1.56Å | |
C15 | C16 | sing | 1.53Å | 1.54Å | |
C14 | C11 | sing | 1.53Å | 1.59Å | |
C11 | C10 | sing | 1.53Å | 1.55Å | |
O18 | C16 | sing | 1.43Å | 1.41Å | |
O9 | C8 | sing | 1.43Å | 1.43Å | |
C16 | C17 | sing | 1.53Å | 1.51Å | |
C16 | O19 | sing | 1.43Å | 1.43Å | |
C10 | C8 | sing | 1.53Å | 1.57Å | |
C8 | C7 | sing | 1.53Å | 1.54Å | |
C7 | C6 | sing | 1.53Å | 1.53Å | |
C6 | C5 | sing | 1.53Å | 1.56Å | |
C5 | C4 | sing | 1.53Å | 1.55Å | |
O3 | C2 | doub | 1.21Å | 1.25Å | |
C2 | O1 | sing | 1.34Å | 1.26Å | |
C2 | C4 | sing | 1.51Å | 1.54Å | |
C12 | H1 | sing | 1.09Å | 1.10Å | |
C12 | H2 | sing | 1.09Å | 1.10Å | |
C22 | H3 | sing | 1.09Å | 1.10Å | |
C22 | H4 | sing | 1.09Å | 1.10Å | |
C22 | H5 | sing | 1.09Å | 1.10Å | |
O1 | H6 | sing | 0.97Å | 0.95Å | |
C4 | H7 | sing | 1.09Å | 1.10Å | |
C4 | H8 | sing | 1.09Å | 1.10Å | |
C5 | H9 | sing | 1.09Å | 1.10Å | |
C5 | H10 | sing | 1.09Å | 1.10Å | |
C6 | H11 | sing | 1.09Å | 1.10Å | |
C6 | H12 | sing | 1.09Å | 1.10Å | |
C7 | H13 | sing | 1.09Å | 1.10Å | |
C7 | H14 | sing | 1.09Å | 1.10Å | |
C8 | H15 | sing | 1.09Å | 1.10Å | |
O9 | H16 | sing | 0.97Å | 0.95Å | |
C10 | H17 | sing | 1.09Å | 1.10Å | |
C10 | H18 | sing | 1.09Å | 1.10Å | |
C11 | H19 | sing | 1.09Å | 1.10Å | |
O13 | H20 | sing | 0.97Å | 0.95Å | |
C14 | H21 | sing | 1.09Å | 1.10Å | |
C15 | H22 | sing | 1.09Å | 1.10Å | |
C15 | H23 | sing | 1.09Å | 1.10Å | |
C17 | H24 | sing | 1.09Å | 1.10Å | |
C17 | H25 | sing | 1.09Å | 1.10Å | |
C17 | H26 | sing | 1.09Å | 1.10Å | |
O19 | H27 | sing | 0.97Å | 0.95Å | |
O18 | H28 | sing | 0.97Å | 0.95Å | |
C20 | H29 | sing | 1.09Å | 1.10Å | |
C20 | H30 | sing | 1.09Å | 1.10Å | |
C21 | H31 | sing | 1.09Å | 1.10Å | |
C21 | H32 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C20 | C21 | C22 | 114.3° | 109.5° |
C21 | C20 | C14 | 120.9° | 109.5° |
C21 | C20 | H29 | 106.6° | 109.5° |
C21 | C20 | H30 | 106.5° | 109.5° |
C20 | C21 | H31 | 108.3° | 109.4° |
C20 | C21 | H32 | 108.2° | 109.4° |
C21 | C22 | H3 | 109.5° | 109.4° |
C21 | C22 | H4 | 109.4° | 109.5° |
C21 | C22 | H5 | 109.4° | 109.5° |
C22 | C21 | H31 | 108.3° | 109.5° |
C22 | C21 | H32 | 108.3° | 109.5° |
C20 | C14 | C15 | 102.5° | 109.4° |
C20 | C14 | C11 | 117.6° | 109.5° |
C20 | C14 | H21 | 109.1° | 109.4° |
C14 | C20 | H29 | 106.6° | 109.4° |
C14 | C20 | H30 | 106.6° | 109.5° |
O13 | C12 | C11 | 102.7° | 109.5° |
O13 | C12 | H1 | 111.1° | 109.5° |
O13 | C12 | H2 | 111.2° | 109.4° |
C12 | O13 | H20 | 109.5° | 114.0° |
C12 | C11 | C14 | 112.5° | 109.5° |
C12 | C11 | C10 | 111.6° | 109.5° |
C11 | C12 | H1 | 111.2° | 109.5° |
C11 | C12 | H2 | 111.2° | 109.5° |
C12 | C11 | H19 | 105.6° | 109.5° |
C14 | C15 | C16 | 117.8° | 109.5° |
C15 | C14 | C11 | 109.5° | 109.5° |
C15 | C14 | H21 | 109.2° | 109.5° |
C14 | C15 | H22 | 107.3° | 109.4° |
C14 | C15 | H23 | 107.3° | 109.5° |
C15 | C16 | O18 | 107.8° | 109.5° |
C15 | C16 | C17 | 113.6° | 109.5° |
C15 | C16 | O19 | 113.9° | 109.4° |
C16 | C15 | H22 | 107.4° | 109.5° |
C16 | C15 | H23 | 107.4° | 109.5° |
C14 | C11 | C10 | 116.0° | 109.5° |
C14 | C11 | H19 | 104.8° | 109.4° |
C11 | C14 | H21 | 108.7° | 109.5° |
C11 | C10 | C8 | 120.5° | 109.5° |
C11 | C10 | H17 | 106.6° | 109.5° |
C11 | C10 | H18 | 106.7° | 109.4° |
C10 | C11 | H19 | 105.2° | 109.5° |
O18 | C16 | C17 | 106.8° | 109.5° |
O18 | C16 | O19 | 107.1° | 109.5° |
C16 | O18 | H28 | 109.5° | 114.0° |
O9 | C8 | C10 | 107.5° | 109.5° |
O9 | C8 | C7 | 109.6° | 109.4° |
O9 | C8 | H15 | 108.4° | 109.5° |
C8 | O9 | H16 | 109.5° | 114.0° |
C17 | C16 | O19 | 107.2° | 109.5° |
C16 | C17 | H24 | 109.5° | 109.4° |
C16 | C17 | H25 | 109.5° | 109.5° |
C16 | C17 | H26 | 109.5° | 109.5° |
C16 | O19 | H27 | 109.5° | 114.0° |
C10 | C8 | C7 | 117.2° | 109.5° |
C10 | C8 | H15 | 106.7° | 109.5° |
C8 | C10 | H17 | 106.7° | 109.5° |
C8 | C10 | H18 | 106.6° | 109.4° |
C8 | C7 | C6 | 115.1° | 109.5° |
C8 | C7 | H13 | 108.0° | 109.5° |
C8 | C7 | H14 | 108.0° | 109.4° |
C7 | C8 | H15 | 107.1° | 109.5° |
C7 | C6 | C5 | 109.1° | 109.5° |
C7 | C6 | H11 | 109.5° | 109.5° |
C7 | C6 | H12 | 109.6° | 109.5° |
C6 | C7 | H13 | 108.0° | 109.5° |
C6 | C7 | H14 | 108.0° | 109.5° |
C6 | C5 | C4 | 109.8° | 109.5° |
C6 | C5 | H9 | 109.4° | 109.5° |
C6 | C5 | H10 | 109.4° | 109.4° |
C5 | C6 | H11 | 109.6° | 109.5° |
C5 | C6 | H12 | 109.6° | 109.4° |
C5 | C4 | C2 | 114.2° | 109.5° |
C5 | C4 | H7 | 108.3° | 109.5° |
C5 | C4 | H8 | 108.3° | 109.5° |
C4 | C5 | H9 | 109.4° | 109.6° |
C4 | C5 | H10 | 109.4° | 109.5° |
O3 | C2 | O1 | 125.2° | 120.0° |
O3 | C2 | C4 | 118.1° | 120.0° |
O1 | C2 | C4 | 116.7° | 120.0° |
C2 | O1 | H6 | 109.5° | 117.0° |
C2 | C4 | H7 | 108.3° | 109.4° |
C2 | C4 | H8 | 108.3° | 109.5° |
H1 | C12 | H2 | 109.4° | 109.5° |
H3 | C22 | H4 | 109.5° | 109.5° |
H3 | C22 | H5 | 109.5° | 109.5° |
H4 | C22 | H5 | 109.5° | 109.5° |
H7 | C4 | H8 | 109.5° | 109.5° |
H9 | C5 | H10 | 109.5° | 109.4° |
H11 | C6 | H12 | 109.5° | 109.5° |
H13 | C7 | H14 | 109.5° | 109.4° |
H17 | C10 | H18 | 109.4° | 109.5° |
H22 | C15 | H23 | 109.5° | 109.4° |
H24 | C17 | H25 | 109.5° | 109.5° |
H24 | C17 | H26 | 109.5° | 109.5° |
H25 | C17 | H26 | 109.5° | 109.5° |
H29 | C20 | H30 | 109.5° | 109.4° |
H31 | C21 | H32 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C20 | C21 | C22 | H31 | 120.7° | 120.0° |
C20 | C21 | C22 | H32 | 120.7° | 120.0° |
C21 | C20 | C14 | H29 | 121.6° | 120.0° |
C21 | C20 | C14 | H30 | 121.6° | 120.1° |
C21 | C20 | C14 | C15 | 174.9° | 64.7° |
C21 | C20 | C14 | C11 | 54.8° | 175.4° |
C20 | C21 | C22 | H3 | 180.0° | 60.0° |
C20 | C21 | C22 | H4 | 60.0° | 180.0° |
C20 | C21 | C22 | H5 | 60.0° | 60.0° |
C21 | C20 | C14 | H21 | 69.5° | 55.3° |
C21 | C20 | H29 | H30 | 114.8° | 120.0° |
C20 | C21 | H31 | H32 | 117.8° | 119.9° |
C22 | C21 | C20 | C14 | 28.3° | 180.0° |
C21 | C22 | H3 | H4 | 120.0° | 120.0° |
C21 | C22 | H3 | H5 | 120.0° | 120.0° |
C21 | C22 | H4 | H5 | 119.9° | 120.0° |
C22 | C21 | C20 | H29 | 93.3° | 60.0° |
C22 | C21 | C20 | H30 | 149.9° | 60.0° |
C22 | C21 | H31 | H32 | 117.8° | 120.1° |
C20 | C14 | C11 | C12 | 19.6° | 53.2° |
C20 | C14 | C15 | C11 | 125.6° | 120.0° |
C20 | C14 | C15 | H21 | 115.6° | 119.9° |
C20 | C14 | C15 | C16 | 155.2° | 79.2° |
C20 | C14 | C11 | H21 | 124.5° | 120.0° |
C20 | C14 | C11 | C10 | 110.6° | 173.3° |
C20 | C14 | C11 | H19 | 133.9° | 66.7° |
C20 | C14 | C15 | H22 | 34.0° | 160.7° |
C20 | C14 | C15 | H23 | 83.6° | 40.8° |
C14 | C20 | H29 | H30 | 114.9° | 120.0° |
C14 | C20 | C21 | H31 | 92.4° | 59.9° |
C14 | C20 | C21 | H32 | 149.0° | 60.0° |
O13 | C12 | C11 | H1 | 118.9° | 120.0° |
O13 | C12 | C11 | H2 | 118.9° | 119.9° |
O13 | C12 | C11 | C14 | 96.1° | 172.7° |
O13 | C12 | C11 | C10 | 131.5° | 67.3° |
O13 | C12 | H1 | H2 | 123.1° | 120.0° |
O13 | C12 | C11 | H19 | 17.7° | 52.7° |
C12 | C11 | C14 | C15 | 96.8° | 173.2° |
C12 | C11 | C14 | C10 | 130.2° | 120.1° |
C12 | C11 | C14 | H19 | 114.2° | 120.0° |
C12 | C11 | C10 | H19 | 114.1° | 120.0° |
C12 | C11 | C10 | C8 | 67.4° | 64.8° |
C11 | C12 | H1 | H2 | 123.2° | 120.0° |
C12 | C11 | C10 | H17 | 54.2° | 175.2° |
C12 | C11 | C10 | H18 | 171.1° | 55.2° |
C11 | C12 | O13 | H20 | 180.0° | 180.0° |
C12 | C11 | C14 | H21 | 144.1° | 66.8° |
C14 | C15 | C16 | H22 | 121.2° | 120.0° |
C14 | C15 | C16 | H23 | 121.2° | 120.0° |
C15 | C14 | C11 | H21 | 119.2° | 120.0° |
C15 | C14 | C11 | C10 | 133.1° | 66.8° |
C14 | C15 | C16 | O18 | 168.6° | 173.8° |
C14 | C15 | C16 | C17 | 73.2° | 53.8° |
C14 | C15 | C16 | O19 | 50.0° | 66.3° |
C15 | C14 | C11 | H19 | 17.5° | 53.2° |
C14 | C15 | H22 | H23 | 116.2° | 120.0° |
C15 | C14 | C20 | H29 | 63.5° | 175.4° |
C15 | C14 | C20 | H30 | 53.3° | 55.4° |
C16 | C15 | C14 | C11 | 79.2° | 40.8° |
C15 | C16 | O18 | C17 | 122.4° | 120.0° |
C15 | C16 | O18 | O19 | 123.0° | 119.9° |
C15 | C16 | C17 | O19 | 126.8° | 120.0° |
C16 | C15 | C14 | H21 | 39.7° | 160.8° |
C16 | C15 | H22 | H23 | 116.3° | 120.0° |
C15 | C16 | C17 | H24 | 180.0° | 70.7° |
C15 | C16 | C17 | H25 | 60.0° | 169.3° |
C15 | C16 | C17 | H26 | 60.0° | 49.3° |
C15 | C16 | O19 | H27 | 180.0° | 60.0° |
C15 | C16 | O18 | H28 | 180.0° | 180.0° |
C14 | C11 | C10 | H19 | 115.3° | 120.0° |
C14 | C11 | C10 | C8 | 162.0° | 175.2° |
C14 | C11 | C12 | H1 | 145.0° | 52.7° |
C14 | C11 | C12 | H2 | 22.9° | 67.4° |
C14 | C11 | C10 | H17 | 76.4° | 55.2° |
C14 | C11 | C10 | H18 | 40.5° | 64.9° |
C11 | C14 | C15 | H22 | 159.6° | 79.3° |
C11 | C14 | C15 | H23 | 42.0° | 160.8° |
C11 | C14 | C20 | H29 | 176.4° | 55.4° |
C11 | C14 | C20 | H30 | 66.8° | 64.6° |
C11 | C10 | C8 | O9 | 87.3° | 60.4° |
C11 | C10 | C8 | H17 | 121.5° | 120.1° |
C11 | C10 | C8 | H18 | 121.6° | 119.9° |
C11 | C10 | C8 | C7 | 36.6° | 179.7° |
C10 | C11 | C12 | H1 | 12.6° | 172.7° |
C10 | C11 | C12 | H2 | 109.6° | 52.7° |
C11 | C10 | C8 | H15 | 156.6° | 59.7° |
C11 | C10 | H17 | H18 | 115.0° | 120.0° |
C10 | C11 | C14 | H21 | 13.9° | 53.3° |
O18 | C16 | C17 | O19 | 114.5° | 120.0° |
O18 | C16 | C15 | H22 | 47.5° | 66.2° |
O18 | C16 | C15 | H23 | 70.2° | 53.7° |
O18 | C16 | C17 | H24 | 61.3° | 169.3° |
O18 | C16 | C17 | H25 | 58.7° | 49.4° |
O18 | C16 | C17 | H26 | 178.7° | 70.7° |
O18 | C16 | O19 | H27 | 60.9° | 60.0° |
O9 | C8 | C10 | C7 | 123.9° | 120.0° |
O9 | C8 | C10 | H15 | 116.1° | 120.0° |
O9 | C8 | C7 | H15 | 117.4° | 120.0° |
O9 | C8 | C7 | C6 | 93.9° | 65.0° |
O9 | C8 | C7 | H13 | 145.3° | 55.1° |
O9 | C8 | C7 | H14 | 26.9° | 175.0° |
O9 | C8 | C10 | H17 | 34.2° | 59.7° |
O9 | C8 | C10 | H18 | 151.1° | 179.7° |
C17 | C16 | C15 | H22 | 165.6° | 173.8° |
C17 | C16 | C15 | H23 | 48.0° | 66.3° |
C16 | C17 | H24 | H25 | 120.0° | 120.0° |
C16 | C17 | H24 | H26 | 120.0° | 120.0° |
C16 | C17 | H25 | H26 | 120.0° | 120.0° |
C17 | C16 | O19 | H27 | 53.4° | 180.0° |
C17 | C16 | O18 | H28 | 57.6° | 60.0° |
O19 | C16 | C15 | H22 | 71.2° | 53.7° |
O19 | C16 | C15 | H23 | 171.2° | 173.7° |
O19 | C16 | C17 | H24 | 53.2° | 49.3° |
O19 | C16 | C17 | H25 | 173.2° | 70.6° |
O19 | C16 | C17 | H26 | 66.8° | 169.3° |
O19 | C16 | O18 | H28 | 57.0° | 60.0° |
C10 | C8 | C7 | H15 | 119.8° | 120.0° |
C10 | C8 | C7 | C6 | 143.3° | 175.0° |
C10 | C8 | C7 | H13 | 22.5° | 64.9° |
C10 | C8 | C7 | H14 | 95.9° | 55.0° |
C10 | C8 | O9 | H16 | 180.0° | 60.0° |
C8 | C10 | H17 | H18 | 115.0° | 120.0° |
C8 | C10 | C11 | H19 | 46.7° | 55.2° |
C8 | C7 | C6 | H13 | 120.8° | 120.1° |
C8 | C7 | C6 | H14 | 120.8° | 120.0° |
C8 | C7 | C6 | C5 | 157.9° | 180.0° |
C8 | C7 | C6 | H11 | 82.2° | 60.0° |
C8 | C7 | C6 | H12 | 37.9° | 60.0° |
C8 | C7 | H13 | H14 | 117.4° | 120.0° |
C7 | C8 | O9 | H16 | 51.6° | 60.0° |
C7 | C8 | C10 | H17 | 158.1° | 60.3° |
C7 | C8 | C10 | H18 | 85.0° | 59.7° |
C7 | C6 | C5 | H11 | 119.9° | 120.0° |
C7 | C6 | C5 | H12 | 120.0° | 120.0° |
C7 | C6 | C5 | C4 | 84.2° | 180.0° |
C7 | C6 | C5 | H9 | 35.8° | 59.9° |
C7 | C6 | C5 | H10 | 155.7° | 60.0° |
C7 | C6 | H11 | H12 | 120.1° | 120.0° |
C6 | C7 | H13 | H14 | 117.4° | 120.0° |
C6 | C7 | C8 | H15 | 23.5° | 55.0° |
C6 | C5 | C4 | H9 | 120.0° | 120.0° |
C6 | C5 | C4 | H10 | 120.1° | 120.0° |
C6 | C5 | C4 | C2 | 141.2° | 180.0° |
C6 | C5 | C4 | H7 | 98.1° | 60.0° |
C6 | C5 | C4 | H8 | 20.5° | 60.0° |
C6 | C5 | H9 | H10 | 119.9° | 119.9° |
C5 | C6 | H11 | H12 | 120.2° | 120.0° |
C5 | C6 | C7 | H13 | 37.1° | 59.9° |
C5 | C6 | C7 | H14 | 81.3° | 60.0° |
C5 | C4 | C2 | O3 | 34.6° | 0.3° |
C5 | C4 | C2 | O1 | 147.7° | 180.0° |
C5 | C4 | C2 | H7 | 120.7° | 120.0° |
C5 | C4 | C2 | H8 | 120.7° | 120.0° |
C5 | C4 | H7 | H8 | 117.8° | 120.1° |
C4 | C5 | H9 | H10 | 119.8° | 120.0° |
C4 | C5 | C6 | H11 | 155.8° | 60.0° |
C4 | C5 | C6 | H12 | 35.7° | 60.0° |
O3 | C2 | O1 | C4 | 177.5° | 179.7° |
O3 | C2 | O1 | H6 | 0.0° | 0.3° |
O3 | C2 | C4 | H7 | 86.1° | 119.7° |
O3 | C2 | C4 | H8 | 155.3° | 120.3° |
O1 | C2 | C4 | H7 | 91.6° | 60.0° |
O1 | C2 | C4 | H8 | 27.0° | 60.0° |
C4 | C2 | O1 | H6 | 177.4° | 180.0° |
C2 | C4 | H7 | H8 | 117.8° | 120.0° |
C2 | C4 | C5 | H9 | 21.1° | 60.0° |
C2 | C4 | C5 | H10 | 98.7° | 60.0° |
H1 | C12 | C11 | H19 | 101.2° | 67.2° |
H1 | C12 | O13 | H20 | 61.1° | 60.0° |
H2 | C12 | C11 | H19 | 136.6° | 172.7° |
H2 | C12 | O13 | H20 | 61.1° | 60.1° |
H3 | C22 | H4 | H5 | 120.0° | 120.0° |
H3 | C22 | C21 | H31 | 59.3° | 180.0° |
H3 | C22 | C21 | H32 | 59.3° | 60.0° |
H4 | C22 | C21 | H31 | 179.3° | 60.1° |
H4 | C22 | C21 | H32 | 60.7° | 60.0° |
H5 | C22 | C21 | H31 | 60.7° | 60.0° |
H5 | C22 | C21 | H32 | 179.3° | 180.0° |
H7 | C4 | C5 | H9 | 141.9° | 179.9° |
H7 | C4 | C5 | H10 | 22.0° | 59.9° |
H8 | C4 | C5 | H9 | 99.5° | 60.0° |
H8 | C4 | C5 | H10 | 140.6° | 180.0° |
H9 | C5 | C6 | H11 | 84.2° | 179.9° |
H9 | C5 | C6 | H12 | 155.7° | 60.1° |
H10 | C5 | C6 | H11 | 35.8° | 60.0° |
H10 | C5 | C6 | H12 | 84.3° | 180.0° |
H11 | C6 | C7 | H13 | 157.0° | 179.9° |
H11 | C6 | C7 | H14 | 38.7° | 60.0° |
H12 | C6 | C7 | H13 | 82.9° | 60.0° |
H12 | C6 | C7 | H14 | 158.7° | 180.0° |
H13 | C7 | C8 | H15 | 97.3° | 175.0° |
H14 | C7 | C8 | H15 | 144.4° | 65.0° |
H15 | C8 | O9 | H16 | 65.0° | 180.0° |
H15 | C8 | C10 | H17 | 81.9° | 179.7° |
H15 | C8 | C10 | H18 | 35.0° | 60.3° |
H17 | C10 | C11 | H19 | 168.2° | 64.8° |
H18 | C10 | C11 | H19 | 74.9° | 175.2° |
H19 | C11 | C14 | H21 | 101.7° | 173.2° |
H21 | C14 | C15 | H22 | 81.5° | 40.8° |
H21 | C14 | C15 | H23 | 160.9° | 79.2° |
H21 | C14 | C20 | H29 | 52.1° | 64.7° |
H21 | C14 | C20 | H30 | 168.9° | 175.4° |
H24 | C17 | H25 | H26 | 120.0° | 120.0° |
H29 | C20 | C21 | H31 | 146.0° | 60.0° |
H29 | C20 | C21 | H32 | 27.4° | 180.0° |
H30 | C20 | C21 | H31 | 29.2° | 180.0° |
H30 | C20 | C21 | H32 | 89.4° | 60.1° |