QE8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O3 | C3 | sing | 1.43Å | 1.48Å | |
O2 | C2 | sing | 1.43Å | 1.40Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | C1 | sing | 1.53Å | 1.53Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C4 | O41 | sing | 1.43Å | 1.43Å | |
C4 | C51 | sing | 1.53Å | 1.55Å | |
C1 | C71 | sing | 1.53Å | 1.54Å | |
C71 | C51 | sing | 1.53Å | 1.53Å | |
C71 | O8 | sing | 1.43Å | 1.45Å | |
C51 | C61 | sing | 1.53Å | 1.52Å | |
C61 | O6 | sing | 1.43Å | 1.44Å | |
O6 | C11 | sing | 1.43Å | 1.42Å | |
C6 | C5 | sing | 1.53Å | 1.49Å | |
C6 | O61 | sing | 1.43Å | 1.42Å | |
C5 | C7 | sing | 1.53Å | 1.53Å | |
C5 | C41 | sing | 1.53Å | 1.55Å | |
C7 | C11 | sing | 1.53Å | 1.50Å | |
C11 | C21 | sing | 1.53Å | 1.54Å | |
O4 | C41 | sing | 1.43Å | 1.45Å | |
C41 | C31 | sing | 1.53Å | 1.53Å | |
C31 | C21 | sing | 1.53Å | 1.53Å | |
C31 | O31 | sing | 1.43Å | 1.44Å | |
C21 | O21 | sing | 1.43Å | 1.45Å | |
O3 | H1 | sing | 0.97Å | 0.95Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
O4 | H4 | sing | 0.97Å | 0.95Å | |
C6 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
O8 | H10 | sing | 0.97Å | 0.95Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C51 | H13 | sing | 1.09Å | 1.10Å | |
C61 | H14 | sing | 1.09Å | 1.10Å | |
C61 | H15 | sing | 1.09Å | 1.10Å | |
O61 | H16 | sing | 0.97Å | 0.95Å | |
C41 | H17 | sing | 1.09Å | 1.10Å | |
O41 | H18 | sing | 0.97Å | 0.95Å | |
C3 | H19 | sing | 1.09Å | 1.10Å | |
C31 | H20 | sing | 1.09Å | 1.10Å | |
O31 | H21 | sing | 0.97Å | 0.95Å | |
C2 | H22 | sing | 1.09Å | 1.10Å | |
C21 | H23 | sing | 1.09Å | 1.10Å | |
O2 | H24 | sing | 0.97Å | 0.95Å | |
O21 | H25 | sing | 0.97Å | 0.95Å | |
C71 | H26 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O3 | C3 | C2 | 107.6° | 109.5° |
O3 | C3 | C4 | 111.2° | 109.5° |
C3 | O3 | H1 | 109.5° | 114.0° |
O3 | C3 | H19 | 109.5° | 109.5° |
O2 | C2 | C3 | 112.8° | 109.4° |
O2 | C2 | C1 | 110.2° | 109.5° |
O2 | C2 | H22 | 109.3° | 109.5° |
C2 | O2 | H24 | 109.5° | 114.0° |
C3 | C2 | C1 | 109.2° | 109.5° |
C2 | C3 | C4 | 110.6° | 109.4° |
C2 | C3 | H19 | 108.9° | 109.4° |
C3 | C2 | H22 | 107.6° | 109.4° |
C2 | C1 | C71 | 109.5° | 109.5° |
C2 | C1 | H11 | 109.5° | 109.5° |
C2 | C1 | H12 | 109.5° | 109.4° |
C1 | C2 | H22 | 107.6° | 109.5° |
C3 | C4 | O41 | 105.9° | 109.4° |
C3 | C4 | C51 | 112.5° | 109.5° |
C3 | C4 | H2 | 110.0° | 109.5° |
C4 | C3 | H19 | 108.9° | 109.5° |
O41 | C4 | C51 | 107.3° | 109.5° |
O41 | C4 | H2 | 111.4° | 109.5° |
C4 | O41 | H18 | 109.5° | 114.0° |
C4 | C51 | C71 | 107.9° | 109.5° |
C4 | C51 | C61 | 109.1° | 109.5° |
C51 | C4 | H2 | 109.8° | 109.5° |
C4 | C51 | H13 | 107.9° | 109.5° |
C1 | C71 | C51 | 114.2° | 109.5° |
C1 | C71 | O8 | 105.3° | 109.5° |
C71 | C1 | H11 | 109.5° | 109.5° |
C71 | C1 | H12 | 109.5° | 109.5° |
C1 | C71 | H26 | 108.6° | 109.5° |
C51 | C71 | O8 | 110.1° | 109.5° |
C71 | C51 | C61 | 115.3° | 109.5° |
C71 | C51 | H13 | 108.2° | 109.5° |
C51 | C71 | H26 | 108.7° | 109.4° |
C71 | O8 | H10 | 109.5° | 114.0° |
O8 | C71 | H26 | 109.8° | 109.5° |
C51 | C61 | O6 | 106.8° | 109.5° |
C61 | C51 | H13 | 108.2° | 109.4° |
C51 | C61 | H14 | 110.1° | 109.4° |
C51 | C61 | H15 | 110.1° | 109.4° |
C61 | O6 | C11 | 119.3° | 114.0° |
O6 | C61 | H14 | 110.1° | 109.5° |
O6 | C61 | H15 | 110.1° | 109.5° |
O6 | C11 | C7 | 109.4° | 109.4° |
O6 | C11 | C21 | 105.6° | 109.4° |
O6 | C11 | H9 | 110.5° | 109.5° |
C5 | C6 | O61 | 111.7° | 109.4° |
C6 | C5 | C7 | 105.6° | 109.5° |
C6 | C5 | C41 | 111.1° | 109.4° |
C6 | C5 | H3 | 110.1° | 109.5° |
C5 | C6 | H5 | 108.9° | 109.5° |
C5 | C6 | H6 | 108.9° | 109.5° |
O61 | C6 | H5 | 108.9° | 109.5° |
O61 | C6 | H6 | 108.9° | 109.4° |
C6 | O61 | H16 | 109.5° | 114.0° |
C7 | C5 | C41 | 111.1° | 109.5° |
C5 | C7 | C11 | 112.3° | 109.5° |
C7 | C5 | H3 | 109.6° | 109.4° |
C5 | C7 | H7 | 108.7° | 109.5° |
C5 | C7 | H8 | 108.8° | 109.4° |
C5 | C41 | O4 | 107.4° | 109.5° |
C5 | C41 | C31 | 113.4° | 109.5° |
C41 | C5 | H3 | 109.3° | 109.5° |
C5 | C41 | H17 | 107.5° | 109.4° |
C7 | C11 | C21 | 113.0° | 109.5° |
C11 | C7 | H7 | 108.8° | 109.5° |
C11 | C7 | H8 | 108.8° | 109.4° |
C7 | C11 | H9 | 109.4° | 109.5° |
C11 | C21 | C31 | 109.5° | 109.5° |
C11 | C21 | O21 | 111.0° | 109.5° |
C21 | C11 | H9 | 108.9° | 109.5° |
C11 | C21 | H23 | 107.5° | 109.5° |
O4 | C41 | C31 | 111.8° | 109.5° |
C41 | O4 | H4 | 109.5° | 114.0° |
O4 | C41 | H17 | 108.8° | 109.5° |
C41 | C31 | C21 | 108.7° | 109.5° |
C41 | C31 | O31 | 110.6° | 109.5° |
C31 | C41 | H17 | 107.8° | 109.5° |
C41 | C31 | H20 | 108.1° | 109.5° |
C21 | C31 | O31 | 111.9° | 109.5° |
C31 | C21 | O21 | 112.4° | 109.5° |
C21 | C31 | H20 | 108.1° | 109.5° |
C31 | C21 | H23 | 107.6° | 109.5° |
O31 | C31 | H20 | 109.2° | 109.5° |
C31 | O31 | H21 | 109.5° | 114.0° |
O21 | C21 | H23 | 108.6° | 109.4° |
C21 | O21 | H25 | 109.5° | 114.0° |
H5 | C6 | H6 | 109.5° | 109.6° |
H7 | C7 | H8 | 109.5° | 109.5° |
H11 | C1 | H12 | 109.5° | 109.5° |
H14 | C61 | H15 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3 | C3 | C2 | O2 | 58.2° | 60.0° |
O3 | C3 | C2 | C4 | 121.7° | 120.0° |
O3 | C3 | C2 | H19 | 118.6° | 120.0° |
O3 | C3 | C2 | C1 | 178.9° | 180.0° |
O3 | C3 | C4 | H19 | 120.8° | 120.0° |
O3 | C3 | C4 | O41 | 64.9° | 60.0° |
O3 | C3 | C4 | C51 | 178.2° | 180.0° |
O3 | C3 | C4 | H2 | 55.5° | 60.0° |
O3 | C3 | C2 | H22 | 62.4° | 59.9° |
O2 | C2 | C3 | C1 | 122.9° | 120.0° |
O2 | C2 | C3 | H22 | 120.6° | 120.0° |
O2 | C2 | C1 | H22 | 119.1° | 120.0° |
O2 | C2 | C3 | C4 | 63.5° | 60.0° |
O2 | C2 | C1 | C71 | 66.6° | 60.0° |
O2 | C2 | C1 | H11 | 53.4° | 60.0° |
O2 | C2 | C1 | H12 | 173.4° | 180.0° |
O2 | C2 | C3 | H19 | 176.8° | 180.0° |
C3 | C2 | C1 | H22 | 116.5° | 120.0° |
C2 | C3 | C4 | H19 | 119.7° | 119.9° |
C2 | C3 | C4 | O41 | 175.5° | 179.9° |
C2 | C3 | C4 | C51 | 58.6° | 60.0° |
C3 | C2 | C1 | C71 | 57.9° | 60.0° |
C2 | C3 | O3 | H1 | 180.0° | 60.0° |
C2 | C3 | C4 | H2 | 64.0° | 60.1° |
C3 | C2 | C1 | H11 | 177.8° | 180.0° |
C3 | C2 | C1 | H12 | 62.1° | 60.0° |
C3 | C2 | O2 | H24 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 59.4° | 60.0° |
C2 | C1 | C71 | H11 | 120.0° | 120.0° |
C2 | C1 | C71 | H12 | 120.0° | 120.0° |
C2 | C1 | C71 | C51 | 57.7° | 60.0° |
C2 | C1 | C71 | O8 | 178.6° | 180.0° |
C2 | C1 | H11 | H12 | 120.0° | 120.0° |
C1 | C2 | C3 | H19 | 60.3° | 60.0° |
C1 | C2 | O2 | H24 | 57.6° | 60.0° |
C2 | C1 | C71 | H26 | 63.8° | 60.0° |
C3 | C4 | O41 | C51 | 120.3° | 120.0° |
C3 | C4 | O41 | H2 | 119.6° | 120.0° |
C3 | C4 | C51 | H2 | 122.8° | 120.1° |
C3 | C4 | C51 | C71 | 54.1° | 60.0° |
C3 | C4 | C51 | C61 | 180.0° | 180.0° |
C4 | C3 | O3 | H1 | 58.7° | 180.0° |
C3 | C4 | C51 | H13 | 62.6° | 60.0° |
C3 | C4 | O41 | H18 | 180.0° | 60.0° |
C4 | C3 | C2 | H22 | 175.9° | 180.0° |
O41 | C4 | C51 | H2 | 121.1° | 120.0° |
O41 | C4 | C51 | C71 | 170.2° | 180.0° |
O41 | C4 | C51 | C61 | 63.9° | 60.0° |
O41 | C4 | C51 | H13 | 53.5° | 59.9° |
O41 | C4 | C3 | H19 | 55.8° | 60.0° |
C4 | C51 | C71 | C1 | 54.3° | 60.0° |
C4 | C51 | C71 | C61 | 122.2° | 120.0° |
C4 | C51 | C71 | H13 | 116.5° | 120.0° |
C4 | C51 | C71 | O8 | 172.4° | 180.0° |
C4 | C51 | C61 | H13 | 117.2° | 120.0° |
C4 | C51 | C61 | O6 | 172.5° | 175.0° |
C4 | C51 | C61 | H14 | 67.9° | 65.0° |
C4 | C51 | C61 | H15 | 52.9° | 55.0° |
C51 | C4 | O41 | H18 | 59.7° | 180.0° |
C51 | C4 | C3 | H19 | 61.1° | 60.0° |
C4 | C51 | C71 | H26 | 67.2° | 60.0° |
C1 | C71 | C51 | O8 | 118.1° | 120.0° |
C1 | C71 | C51 | H26 | 121.5° | 120.0° |
C1 | C71 | O8 | H26 | 116.8° | 120.0° |
C1 | C71 | C51 | C61 | 176.5° | 180.0° |
C1 | C71 | O8 | H10 | 180.0° | 60.0° |
C71 | C1 | H11 | H12 | 120.0° | 120.0° |
C1 | C71 | C51 | H13 | 62.2° | 60.0° |
C71 | C1 | C2 | H22 | 174.3° | 180.0° |
C51 | C71 | O8 | H26 | 119.7° | 119.9° |
C71 | C51 | C61 | H13 | 121.2° | 120.0° |
C71 | C51 | C61 | O6 | 51.0° | 65.0° |
C71 | C51 | C4 | H2 | 68.6° | 60.1° |
C51 | C71 | O8 | H10 | 56.5° | 180.0° |
C51 | C71 | C1 | H11 | 177.7° | 180.0° |
C51 | C71 | C1 | H12 | 62.3° | 60.0° |
C71 | C51 | C61 | H14 | 170.6° | 55.0° |
C71 | C51 | C61 | H15 | 68.6° | 175.0° |
O8 | C71 | C51 | C61 | 65.3° | 60.0° |
O8 | C71 | C1 | H11 | 61.4° | 60.0° |
O8 | C71 | C1 | H12 | 58.6° | 60.0° |
O8 | C71 | C51 | H13 | 55.9° | 60.0° |
C51 | C61 | O6 | H14 | 119.6° | 120.0° |
C51 | C61 | O6 | H15 | 119.6° | 120.0° |
C51 | C61 | O6 | C11 | 132.2° | 180.0° |
C61 | C51 | C4 | H2 | 57.3° | 60.0° |
C51 | C61 | H14 | H15 | 121.2° | 120.0° |
C61 | C51 | C71 | H26 | 55.0° | 60.0° |
C61 | O6 | C11 | C7 | 68.6° | 150.0° |
C61 | O6 | C11 | C21 | 169.5° | 90.1° |
C61 | O6 | C11 | H9 | 51.9° | 29.9° |
O6 | C61 | C51 | H13 | 70.2° | 55.0° |
O6 | C61 | H14 | H15 | 121.2° | 120.0° |
O6 | C11 | C7 | C5 | 63.7° | 60.0° |
O6 | C11 | C7 | C21 | 117.3° | 119.9° |
O6 | C11 | C7 | H9 | 121.2° | 120.0° |
O6 | C11 | C21 | H9 | 118.7° | 120.0° |
O6 | C11 | C21 | C31 | 60.7° | 60.0° |
O6 | C11 | C21 | O21 | 174.6° | 180.0° |
O6 | C11 | C7 | H7 | 56.7° | 60.1° |
O6 | C11 | C7 | H8 | 175.9° | 180.0° |
C11 | O6 | C61 | H14 | 12.6° | 60.0° |
C11 | O6 | C61 | H15 | 108.2° | 60.1° |
O6 | C11 | C21 | H23 | 55.9° | 60.1° |
C5 | C6 | O61 | H5 | 120.3° | 120.0° |
C5 | C6 | O61 | H6 | 120.3° | 119.9° |
C6 | C5 | C7 | C41 | 120.6° | 120.0° |
C6 | C5 | C7 | H3 | 118.5° | 120.0° |
C6 | C5 | C41 | H3 | 121.6° | 120.0° |
C6 | C5 | C7 | C11 | 169.4° | 179.9° |
C6 | C5 | C41 | O4 | 66.8° | 60.0° |
C6 | C5 | C41 | C31 | 169.2° | 180.0° |
C5 | C6 | H5 | H6 | 119.0° | 120.1° |
C6 | C5 | C7 | H7 | 70.2° | 60.0° |
C6 | C5 | C7 | H8 | 48.9° | 60.0° |
C5 | C6 | O61 | H16 | 180.0° | 180.0° |
C6 | C5 | C41 | H17 | 50.1° | 60.0° |
O61 | C6 | C5 | C7 | 57.6° | 65.0° |
O61 | C6 | C5 | C41 | 63.0° | 175.0° |
O61 | C6 | C5 | H3 | 175.8° | 55.0° |
O61 | C6 | H5 | H6 | 119.0° | 120.0° |
C7 | C5 | C41 | H3 | 121.1° | 120.0° |
C5 | C7 | C11 | H7 | 120.4° | 120.1° |
C5 | C7 | C11 | H8 | 120.4° | 119.9° |
C5 | C7 | C11 | C21 | 53.6° | 59.9° |
C7 | C5 | C41 | O4 | 175.9° | 179.9° |
C7 | C5 | C41 | C31 | 52.0° | 60.0° |
C7 | C5 | C6 | H5 | 62.7° | 175.1° |
C7 | C5 | C6 | H6 | 177.9° | 54.9° |
C5 | C7 | H7 | H8 | 118.7° | 120.0° |
C5 | C7 | C11 | H9 | 175.1° | 180.0° |
C7 | C5 | C41 | H17 | 67.1° | 60.0° |
C41 | C5 | C7 | C11 | 48.8° | 59.9° |
C5 | C41 | O4 | C31 | 125.0° | 120.0° |
C5 | C41 | O4 | H17 | 116.1° | 120.0° |
C5 | C41 | C31 | H17 | 118.9° | 119.9° |
C5 | C41 | C31 | C21 | 57.2° | 60.0° |
C5 | C41 | C31 | O31 | 179.4° | 180.0° |
C5 | C41 | O4 | H4 | 180.0° | 180.0° |
C41 | C5 | C6 | H5 | 176.7° | 55.0° |
C41 | C5 | C6 | H6 | 57.3° | 65.1° |
C41 | C5 | C7 | H7 | 169.2° | 180.0° |
C41 | C5 | C7 | H8 | 71.7° | 60.0° |
C5 | C41 | C31 | H20 | 59.9° | 60.0° |
C7 | C11 | C21 | H9 | 121.8° | 120.1° |
C7 | C11 | C21 | C31 | 58.8° | 60.0° |
C7 | C11 | C21 | O21 | 65.9° | 60.0° |
C11 | C7 | C5 | H3 | 72.1° | 60.0° |
C11 | C7 | H7 | H8 | 118.7° | 120.0° |
C7 | C11 | C21 | H23 | 175.5° | 180.0° |
C11 | C21 | C31 | C41 | 58.9° | 60.0° |
C11 | C21 | C31 | O21 | 123.9° | 120.0° |
C11 | C21 | C31 | H23 | 116.6° | 120.0° |
C11 | C21 | C31 | O31 | 178.6° | 180.0° |
C11 | C21 | O21 | H23 | 118.0° | 120.0° |
C21 | C11 | C7 | H7 | 174.1° | 180.0° |
C21 | C11 | C7 | H8 | 66.8° | 60.0° |
C11 | C21 | C31 | H20 | 58.2° | 60.0° |
C11 | C21 | O21 | H25 | 180.0° | 179.9° |
O4 | C41 | C31 | H17 | 119.5° | 120.0° |
O4 | C41 | C31 | C21 | 178.8° | 180.0° |
O4 | C41 | C31 | O31 | 57.9° | 60.0° |
O4 | C41 | C5 | H3 | 54.8° | 60.0° |
O4 | C41 | C31 | H20 | 61.7° | 60.0° |
C41 | C31 | C21 | O31 | 122.5° | 120.0° |
C41 | C31 | C21 | H20 | 117.1° | 120.0° |
C41 | C31 | O31 | H20 | 118.9° | 120.0° |
C41 | C31 | C21 | O21 | 65.0° | 60.0° |
C31 | C41 | C5 | H3 | 69.1° | 60.0° |
C31 | C41 | O4 | H4 | 55.1° | 60.0° |
C41 | C31 | O31 | H21 | 180.0° | 180.0° |
C41 | C31 | C21 | H23 | 175.5° | 180.0° |
C21 | C31 | O31 | H20 | 119.7° | 120.0° |
C31 | C21 | O21 | H23 | 119.0° | 120.0° |
C31 | C21 | C11 | H9 | 179.4° | 179.9° |
C21 | C31 | C41 | H17 | 61.7° | 60.0° |
C21 | C31 | O31 | H21 | 58.6° | 60.0° |
C31 | C21 | O21 | H25 | 57.0° | 60.0° |
O31 | C31 | C21 | O21 | 57.5° | 60.0° |
O31 | C31 | C41 | H17 | 61.6° | 60.0° |
O31 | C31 | C21 | H23 | 62.0° | 60.0° |
O21 | C21 | C11 | H9 | 55.9° | 60.0° |
O21 | C21 | C31 | H20 | 177.9° | 180.0° |
H1 | O3 | C3 | H19 | 61.8° | 60.0° |
H2 | C4 | C51 | H13 | 174.7° | 179.9° |
H2 | C4 | O41 | H18 | 60.4° | 60.0° |
H2 | C4 | C3 | H19 | 176.3° | 180.0° |
H3 | C5 | C6 | H5 | 55.5° | 65.0° |
H3 | C5 | C6 | H6 | 63.9° | 174.9° |
H3 | C5 | C7 | H7 | 48.3° | 60.0° |
H3 | C5 | C7 | H8 | 167.5° | 180.0° |
H3 | C5 | C41 | H17 | 171.8° | 180.0° |
H4 | O4 | C41 | H17 | 63.9° | 60.0° |
H5 | C6 | O61 | H16 | 59.7° | 60.0° |
H6 | C6 | O61 | H16 | 59.7° | 60.1° |
H7 | C7 | C11 | H9 | 64.5° | 59.9° |
H8 | C7 | C11 | H9 | 54.7° | 60.1° |
H9 | C11 | C21 | H23 | 62.8° | 59.9° |
H10 | O8 | C71 | H26 | 63.2° | 60.0° |
H11 | C1 | C2 | H22 | 65.7° | 60.0° |
H11 | C1 | C71 | H26 | 56.1° | 60.0° |
H12 | C1 | C2 | H22 | 54.3° | 60.0° |
H12 | C1 | C71 | H26 | 176.2° | 179.9° |
H13 | C51 | C61 | H14 | 49.4° | 175.0° |
H13 | C51 | C61 | H15 | 170.2° | 65.0° |
H13 | C51 | C71 | H26 | 176.3° | 180.0° |
H17 | C41 | C31 | H20 | 178.8° | 180.0° |
H19 | C3 | C2 | H22 | 56.2° | 60.0° |
H20 | C31 | O31 | H21 | 61.1° | 60.0° |
H20 | C31 | C21 | H23 | 58.4° | 60.0° |
H22 | C2 | O2 | H24 | 60.4° | 60.1° |
H23 | C21 | O21 | H25 | 62.0° | 59.9° |