Obsolete: W9T
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | sing | 1.43Å | 1.43Å | |
O14 | C14 | sing | 1.43Å | 1.49Å | |
O3 | C3 | sing | 1.43Å | 1.43Å | |
O13 | C13 | sing | 1.43Å | 1.43Å | |
C3 | C4 | sing | 1.55Å | 1.50Å | |
C3 | C2 | sing | 1.54Å | 1.59Å | |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C12 | O12 | sing | 1.43Å | 1.42Å | |
C12 | C13 | sing | 1.53Å | 1.55Å | |
C12 | C11 | sing | 1.53Å | 1.52Å | |
O4 | C4 | sing | 1.43Å | 1.43Å | |
O4 | C11 | sing | 1.43Å | 1.46Å | |
C14 | C13 | sing | 1.53Å | 1.51Å | |
C14 | C15 | sing | 1.53Å | 1.53Å | |
C4 | C5 | sing | 1.55Å | 1.55Å | |
O15 | C11 | sing | 1.43Å | 1.45Å | |
O15 | C15 | sing | 1.43Å | 1.45Å | |
C2 | O2 | sing | 1.43Å | 1.45Å | |
C2 | O5 | sing | 1.44Å | 1.53Å | |
O6 | C6 | sing | 1.43Å | 1.44Å | |
C5 | O5 | sing | 1.44Å | 1.48Å | |
C5 | C6 | sing | 1.53Å | 1.50Å | |
C15 | C16 | sing | 1.53Å | 1.52Å | |
C16 | O16 | sing | 1.43Å | 1.43Å | |
O16 | H1 | sing | 0.97Å | 0.95Å | |
C16 | H2 | sing | 1.09Å | 1.10Å | |
C16 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C14 | H5 | sing | 1.09Å | 1.10Å | |
O14 | H6 | sing | 0.97Å | 0.95Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
O13 | H8 | sing | 0.97Å | 0.95Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
O12 | H10 | sing | 0.97Å | 0.95Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C4 | H12 | sing | 1.09Å | 1.10Å | |
C5 | H13 | sing | 1.09Å | 1.10Å | |
C6 | H14 | sing | 1.09Å | 1.10Å | |
C6 | H15 | sing | 1.09Å | 1.10Å | |
O6 | H16 | sing | 0.97Å | 0.95Å | |
C3 | H17 | sing | 1.09Å | 1.10Å | |
O3 | H18 | sing | 0.97Å | 0.95Å | |
O2 | H19 | sing | 0.97Å | 0.95Å | |
C1 | H20 | sing | 1.09Å | 1.10Å | |
C1 | H21 | sing | 1.09Å | 1.10Å | |
O1 | H22 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 106.7° | 109.5° |
O1 | C1 | H20 | 110.2° | 109.4° |
O1 | C1 | H21 | 110.2° | 109.5° |
C1 | O1 | H22 | 109.5° | 114.0° |
O14 | C14 | C13 | 109.5° | 109.5° |
O14 | C14 | C15 | 112.7° | 109.5° |
O14 | C14 | H5 | 109.2° | 109.6° |
C14 | O14 | H6 | 109.5° | 114.0° |
O3 | C3 | C4 | 112.0° | 110.5° |
O3 | C3 | C2 | 114.3° | 110.5° |
O3 | C3 | H17 | 111.7° | 110.5° |
C3 | O3 | H18 | 109.5° | 114.0° |
O13 | C13 | C12 | 108.9° | 109.7° |
O13 | C13 | C14 | 108.9° | 109.5° |
O13 | C13 | H7 | 110.4° | 109.6° |
C13 | O13 | H8 | 109.5° | 114.1° |
C4 | C3 | C2 | 97.9° | 104.2° |
C3 | C4 | O4 | 111.5° | 110.9° |
C3 | C4 | C5 | 95.0° | 102.1° |
C3 | C4 | H12 | 111.2° | 110.9° |
C4 | C3 | H17 | 110.7° | 110.5° |
C3 | C2 | C1 | 112.9° | 109.9° |
C3 | C2 | O2 | 108.4° | 109.9° |
C3 | C2 | O5 | 104.8° | 107.3° |
C2 | C3 | H17 | 109.5° | 110.5° |
C1 | C2 | O2 | 112.8° | 109.8° |
C1 | C2 | O5 | 105.1° | 110.0° |
C2 | C1 | H20 | 110.2° | 109.5° |
C2 | C1 | H21 | 110.2° | 109.5° |
O12 | C12 | C13 | 109.3° | 109.5° |
O12 | C12 | C11 | 106.8° | 109.6° |
O12 | C12 | H9 | 110.4° | 109.5° |
C12 | O12 | H10 | 109.5° | 114.0° |
C13 | C12 | C11 | 112.7° | 109.2° |
C12 | C13 | C14 | 110.6° | 109.0° |
C12 | C13 | H7 | 108.8° | 109.5° |
C13 | C12 | H9 | 108.7° | 109.5° |
C12 | C11 | O4 | 106.5° | 109.5° |
C12 | C11 | O15 | 110.7° | 109.4° |
C11 | C12 | H9 | 109.0° | 109.6° |
C12 | C11 | H11 | 107.9° | 109.5° |
C4 | O4 | C11 | 113.0° | 114.0° |
O4 | C4 | C5 | 115.2° | 110.9° |
O4 | C4 | H12 | 112.2° | 110.8° |
O4 | C11 | O15 | 114.2° | 109.5° |
O4 | C11 | H11 | 108.6° | 109.5° |
C13 | C14 | C15 | 107.7° | 109.1° |
C13 | C14 | H5 | 108.9° | 109.5° |
C14 | C13 | H7 | 109.3° | 109.5° |
C14 | C15 | O15 | 109.6° | 109.4° |
C14 | C15 | C16 | 109.7° | 109.5° |
C14 | C15 | H4 | 108.4° | 109.5° |
C15 | C14 | H5 | 108.7° | 109.5° |
C4 | C5 | O5 | 97.7° | 103.5° |
C4 | C5 | C6 | 110.6° | 110.6° |
C5 | C4 | H12 | 110.5° | 111.0° |
C4 | C5 | H13 | 108.0° | 110.6° |
C11 | O15 | C15 | 114.9° | 114.1° |
O15 | C11 | H11 | 108.8° | 109.5° |
O15 | C15 | C16 | 111.1° | 109.5° |
O15 | C15 | H4 | 109.4° | 109.5° |
O2 | C2 | O5 | 112.6° | 109.9° |
C2 | O2 | H19 | 109.5° | 114.0° |
C2 | O5 | C5 | 100.9° | 107.0° |
O6 | C6 | C5 | 106.3° | 109.4° |
O6 | C6 | H14 | 110.3° | 109.5° |
O6 | C6 | H15 | 110.3° | 109.4° |
C6 | O6 | H16 | 109.5° | 113.9° |
O5 | C5 | C6 | 122.0° | 110.6° |
O5 | C5 | H13 | 108.9° | 110.7° |
C6 | C5 | H13 | 108.6° | 110.7° |
C5 | C6 | H14 | 110.3° | 109.5° |
C5 | C6 | H15 | 110.3° | 109.5° |
C15 | C16 | O16 | 103.7° | 109.5° |
C15 | C16 | H2 | 110.9° | 109.5° |
C15 | C16 | H3 | 110.9° | 109.5° |
C16 | C15 | H4 | 108.6° | 109.5° |
C16 | O16 | H1 | 109.5° | 114.0° |
O16 | C16 | H2 | 110.9° | 109.4° |
O16 | C16 | H3 | 110.9° | 109.5° |
H2 | C16 | H3 | 109.5° | 109.5° |
H14 | C6 | H15 | 109.4° | 109.5° |
H20 | C1 | H21 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | C3 | 34.6° | 180.0° |
O1 | C1 | C2 | H20 | 119.6° | 120.0° |
O1 | C1 | C2 | H21 | 119.5° | 120.0° |
O1 | C1 | C2 | O2 | 88.7° | 59.0° |
O1 | C1 | C2 | O5 | 148.3° | 62.1° |
O1 | C1 | H20 | H21 | 121.3° | 120.0° |
O14 | C14 | C13 | O13 | 54.0° | 57.1° |
O14 | C14 | C13 | C12 | 65.6° | 62.9° |
O14 | C14 | C13 | C15 | 122.9° | 119.9° |
O14 | C14 | C13 | H5 | 119.4° | 120.2° |
O14 | C14 | C15 | H5 | 121.2° | 120.2° |
O14 | C14 | C15 | O15 | 59.5° | 62.3° |
O14 | C14 | C15 | C16 | 62.7° | 57.7° |
O14 | C14 | C15 | H4 | 178.9° | 177.7° |
O14 | C14 | C13 | H7 | 174.7° | 177.2° |
O3 | C3 | C4 | C2 | 120.3° | 118.7° |
O3 | C3 | C4 | H17 | 125.4° | 122.7° |
O3 | C3 | C2 | H17 | 126.2° | 122.7° |
O3 | C3 | C2 | C1 | 102.7° | 123.8° |
O3 | C3 | C4 | O4 | 67.2° | 102.2° |
O3 | C3 | C4 | C5 | 173.1° | 139.6° |
O3 | C3 | C2 | O2 | 23.0° | 2.8° |
O3 | C3 | C2 | O5 | 143.5° | 116.7° |
O3 | C3 | C4 | H12 | 58.8° | 21.3° |
O13 | C13 | C12 | O12 | 69.9° | 63.2° |
O13 | C13 | C12 | C14 | 119.6° | 119.9° |
O13 | C13 | C12 | H7 | 120.4° | 120.3° |
O13 | C13 | C12 | C11 | 171.6° | 176.9° |
O13 | C13 | C14 | H7 | 120.7° | 120.2° |
O13 | C13 | C14 | C15 | 177.0° | 177.0° |
O13 | C13 | C14 | H5 | 65.4° | 63.1° |
O13 | C13 | C12 | H9 | 50.7° | 56.9° |
C4 | C3 | C2 | H17 | 115.3° | 118.7° |
C4 | C3 | C2 | C1 | 138.8° | 117.5° |
C3 | C4 | O4 | C5 | 106.8° | 112.7° |
C3 | C4 | O4 | H12 | 125.5° | 123.6° |
C3 | C4 | O4 | C11 | 129.9° | 155.8° |
C3 | C4 | C5 | H12 | 114.8° | 118.2° |
C4 | C3 | C2 | O2 | 95.5° | 121.5° |
C4 | C3 | C2 | O5 | 25.0° | 2.0° |
C3 | C4 | C5 | O5 | 65.8° | 37.0° |
C3 | C4 | C5 | C6 | 165.8° | 155.5° |
C3 | C4 | C5 | H13 | 47.1° | 81.5° |
C4 | C3 | O3 | H18 | 180.0° | 180.0° |
C3 | C2 | C1 | O2 | 123.2° | 121.0° |
C3 | C2 | C1 | O5 | 113.7° | 117.9° |
C2 | C3 | C4 | O4 | 172.5° | 139.1° |
C2 | C3 | C4 | C5 | 52.8° | 20.9° |
C3 | C2 | O2 | O5 | 115.5° | 117.9° |
C3 | C2 | O5 | C5 | 15.1° | 26.5° |
C2 | C3 | C4 | H12 | 61.4° | 97.3° |
C2 | C3 | O3 | H18 | 69.8° | 65.2° |
C3 | C2 | O2 | H19 | 180.0° | 180.0° |
C3 | C2 | C1 | H20 | 154.1° | 60.0° |
C3 | C2 | C1 | H21 | 85.0° | 60.0° |
C1 | C2 | O2 | O5 | 118.8° | 121.1° |
C1 | C2 | O5 | C5 | 104.1° | 92.9° |
C1 | C2 | C3 | H17 | 23.5° | 1.2° |
C1 | C2 | O2 | H19 | 54.3° | 59.0° |
C2 | C1 | H20 | H21 | 121.3° | 120.0° |
C2 | C1 | O1 | H22 | 180.0° | 180.0° |
O12 | C12 | C13 | C11 | 118.5° | 119.9° |
O12 | C12 | C13 | H9 | 120.6° | 120.0° |
O12 | C12 | C11 | H9 | 119.3° | 120.2° |
O12 | C12 | C11 | O4 | 67.6° | 62.5° |
O12 | C12 | C13 | C14 | 170.5° | 176.9° |
O12 | C12 | C11 | O15 | 167.8° | 177.5° |
O12 | C12 | C13 | H7 | 50.5° | 57.1° |
O12 | C12 | C11 | H11 | 48.9° | 57.5° |
C13 | C12 | C11 | H9 | 120.7° | 119.9° |
C13 | C12 | C11 | O4 | 172.5° | 177.6° |
C12 | C13 | C14 | H7 | 119.7° | 119.8° |
C12 | C13 | C14 | C15 | 57.3° | 57.0° |
C13 | C12 | C11 | O15 | 47.9° | 57.6° |
C12 | C13 | C14 | H5 | 175.0° | 176.9° |
C12 | C13 | O13 | H8 | 180.0° | 60.4° |
C13 | C12 | O12 | H10 | 180.0° | 180.0° |
C13 | C12 | C11 | H11 | 71.1° | 62.4° |
C12 | C11 | O4 | C4 | 171.8° | 175.0° |
C12 | C11 | O4 | O15 | 122.5° | 120.0° |
C12 | C11 | O4 | H11 | 115.9° | 120.0° |
C11 | C12 | C13 | C14 | 52.0° | 57.0° |
C12 | C11 | O15 | H11 | 118.4° | 120.0° |
C12 | C11 | O15 | C15 | 53.7° | 61.2° |
C11 | C12 | C13 | H7 | 68.0° | 62.8° |
C11 | C12 | O12 | H10 | 57.9° | 60.3° |
O4 | C4 | C5 | H12 | 128.5° | 123.7° |
C4 | O4 | C11 | O15 | 65.7° | 65.1° |
O4 | C4 | C5 | O5 | 177.6° | 155.2° |
O4 | C4 | C5 | C6 | 49.2° | 86.3° |
C4 | O4 | C11 | H11 | 55.9° | 54.9° |
O4 | C4 | C5 | H13 | 69.6° | 36.6° |
O4 | C4 | C3 | H17 | 58.1° | 20.4° |
C11 | O4 | C4 | C5 | 123.3° | 91.5° |
O4 | C11 | O15 | H11 | 121.5° | 120.0° |
O4 | C11 | O15 | C15 | 173.8° | 178.9° |
O4 | C11 | C12 | H9 | 51.8° | 57.6° |
C11 | O4 | C4 | H12 | 4.4° | 32.3° |
C13 | C14 | C15 | H5 | 117.9° | 119.9° |
C13 | C14 | C15 | O15 | 61.4° | 57.6° |
C13 | C14 | C15 | C16 | 176.4° | 177.6° |
C13 | C14 | C15 | H4 | 58.0° | 62.4° |
C13 | C14 | O14 | H6 | 180.0° | 60.0° |
C14 | C13 | O13 | H8 | 59.4° | 180.0° |
C14 | C13 | C12 | H9 | 68.9° | 63.0° |
C14 | C15 | O15 | C11 | 61.4° | 61.2° |
C14 | C15 | O15 | C16 | 121.3° | 120.0° |
C14 | C15 | O15 | H4 | 118.8° | 120.0° |
C14 | C15 | C16 | H4 | 118.3° | 120.0° |
C14 | C15 | C16 | O16 | 174.0° | 175.1° |
C14 | C15 | C16 | H2 | 66.9° | 65.0° |
C14 | C15 | C16 | H3 | 54.9° | 55.0° |
C15 | C14 | O14 | H6 | 60.1° | 179.7° |
C15 | C14 | C13 | H7 | 62.4° | 62.9° |
C4 | C5 | O5 | C2 | 48.4° | 40.1° |
C4 | C5 | C6 | O6 | 83.1° | 175.0° |
C4 | C5 | O5 | C6 | 120.1° | 118.4° |
C4 | C5 | O5 | H13 | 112.1° | 118.5° |
C4 | C5 | C6 | H13 | 118.4° | 122.9° |
C4 | C5 | C6 | H14 | 157.4° | 55.0° |
C4 | C5 | C6 | H15 | 36.4° | 65.1° |
C5 | C4 | C3 | H17 | 61.5° | 97.8° |
C11 | O15 | C15 | C16 | 177.3° | 178.9° |
C11 | O15 | C15 | H4 | 57.4° | 58.8° |
O15 | C11 | C12 | H9 | 72.9° | 62.3° |
O15 | C15 | C16 | H4 | 120.4° | 120.1° |
O15 | C15 | C16 | O16 | 52.7° | 65.0° |
O15 | C15 | C16 | H2 | 171.8° | 55.0° |
O15 | C15 | C16 | H3 | 66.4° | 175.0° |
O15 | C15 | C14 | H5 | 179.3° | 177.5° |
C15 | O15 | C11 | H11 | 64.6° | 58.8° |
O2 | C2 | O5 | C5 | 132.7° | 146.0° |
O2 | C2 | C3 | H17 | 149.1° | 119.8° |
O2 | C2 | C1 | H20 | 30.9° | 61.0° |
O2 | C2 | C1 | H21 | 151.8° | 179.0° |
C2 | O5 | C5 | C6 | 168.5° | 158.5° |
C2 | O5 | C5 | H13 | 63.8° | 78.4° |
O5 | C2 | C3 | H17 | 90.4° | 120.7° |
O5 | C2 | O2 | H19 | 64.4° | 62.1° |
O5 | C2 | C1 | H20 | 92.2° | 177.9° |
O5 | C2 | C1 | H21 | 28.7° | 57.9° |
O6 | C6 | C5 | O5 | 163.2° | 71.0° |
O6 | C6 | C5 | H14 | 119.5° | 120.0° |
O6 | C6 | C5 | H15 | 119.5° | 119.9° |
O6 | C6 | C5 | H13 | 35.3° | 52.1° |
O6 | C6 | H14 | H15 | 121.5° | 120.0° |
O5 | C5 | C6 | H13 | 127.9° | 123.0° |
O5 | C5 | C4 | H12 | 49.1° | 81.2° |
O5 | C5 | C6 | H14 | 43.7° | 169.0° |
O5 | C5 | C6 | H15 | 77.3° | 49.0° |
C6 | C5 | C4 | H12 | 79.4° | 37.3° |
C5 | C6 | H14 | H15 | 121.5° | 120.0° |
C5 | C6 | O6 | H16 | 180.0° | 180.0° |
C15 | C16 | O16 | H2 | 119.1° | 120.0° |
C15 | C16 | O16 | H3 | 119.0° | 120.1° |
C15 | C16 | O16 | H1 | 180.0° | 179.9° |
C15 | C16 | H2 | H3 | 122.7° | 120.0° |
C16 | C15 | C14 | H5 | 58.6° | 62.5° |
O16 | C16 | H2 | H3 | 122.7° | 120.0° |
O16 | C16 | C15 | H4 | 67.7° | 55.1° |
H1 | O16 | C16 | H2 | 60.9° | 60.1° |
H1 | O16 | C16 | H3 | 61.0° | 59.9° |
H2 | C16 | C15 | H4 | 51.4° | 175.0° |
H3 | C16 | C15 | H4 | 173.2° | 65.0° |
H4 | C15 | C14 | H5 | 59.9° | 57.5° |
H5 | C14 | O14 | H6 | 60.8° | 60.1° |
H5 | C14 | C13 | H7 | 55.3° | 57.0° |
H7 | C13 | O13 | H8 | 60.6° | 59.9° |
H7 | C13 | C12 | H9 | 171.1° | 177.1° |
H9 | C12 | O12 | H10 | 60.5° | 59.9° |
H9 | C12 | C11 | H11 | 168.2° | 177.7° |
H12 | C4 | C5 | H13 | 161.9° | 160.3° |
H12 | C4 | C3 | H17 | 175.8° | 144.0° |
H13 | C5 | C6 | H14 | 84.3° | 67.9° |
H13 | C5 | C6 | H15 | 154.8° | 172.0° |
H14 | C6 | O6 | H16 | 60.5° | 60.0° |
H15 | C6 | O6 | H16 | 60.5° | 60.0° |
H17 | C3 | O3 | H18 | 55.2° | 57.4° |
H20 | C1 | O1 | H22 | 60.4° | 60.0° |
H21 | C1 | O1 | H22 | 60.4° | 60.0° |