3J6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O2 | sing | 1.43Å | 1.46Å | |
| C12 | C11 | sing | 1.51Å | 1.44Å | |
| O2 | C11 | sing | 1.41Å | 1.55Å | |
| O3 | C10 | sing | 1.44Å | 1.42Å | |
| O3 | C3 | sing | 1.44Å | 1.46Å | |
| C10 | C11 | sing | 1.54Å | 1.51Å | |
| C10 | C9 | sing | 1.55Å | 1.53Å | |
| C11 | C7 | sing | 1.54Å | 1.49Å | |
| C | C1 | sing | 1.51Å | 1.51Å | |
| O | C6 | doub | 1.21Å | 1.21Å | |
| C1 | C2 | doub | 1.33Å | 1.34Å | |
| C1 | C6 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.49Å | 1.49Å | |
| C6 | C5 | sing | 1.52Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.66Å | |
| C5 | C4 | sing | 1.53Å | 1.57Å | |
| C5 | O1 | sing | 1.43Å | 1.42Å | |
| C9 | O4 | sing | 1.43Å | 1.44Å | |
| C9 | C8 | sing | 1.56Å | 1.54Å | |
| C7 | C4 | sing | 1.54Å | 1.55Å | |
| C7 | C13 | sing | 1.53Å | 1.49Å | |
| C7 | C8 | sing | 1.55Å | 1.55Å | |
| C4 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | O5 | sing | 1.43Å | 1.40Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| O5 | H8 | sing | 0.97Å | 0.95Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| O4 | H16 | sing | 0.97Å | 0.95Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C12 | C11 | 64.7° | 57.1° |
| C12 | O2 | C11 | 57.2° | 64.4° |
| O2 | C12 | H12 | 119.2° | 117.9° |
| O2 | C12 | H13 | 119.2° | 117.8° |
| C12 | C11 | O2 | 58.1° | 58.5° |
| C12 | C11 | C10 | 123.2° | 122.7° |
| C12 | C11 | C7 | 128.7° | 122.7° |
| C11 | C12 | H12 | 119.2° | 117.9° |
| C11 | C12 | H13 | 119.2° | 117.8° |
| O2 | C11 | C10 | 120.4° | 123.5° |
| O2 | C11 | C7 | 113.9° | 123.5° |
| C10 | O3 | C3 | 114.8° | 114.4° |
| O3 | C10 | C11 | 104.3° | 106.2° |
| O3 | C10 | C9 | 113.3° | 106.8° |
| O3 | C10 | H14 | 111.9° | 113.5° |
| O3 | C3 | C2 | 107.4° | 109.1° |
| O3 | C3 | C4 | 116.1° | 110.9° |
| O3 | C3 | H19 | 107.2° | 108.7° |
| C11 | C10 | C9 | 105.9° | 103.3° |
| C10 | C11 | C7 | 104.7° | 102.5° |
| C11 | C10 | H14 | 110.7° | 113.1° |
| C10 | C9 | O4 | 114.4° | 110.1° |
| C10 | C9 | C8 | 104.3° | 106.4° |
| C9 | C10 | H14 | 110.3° | 113.1° |
| C10 | C9 | H15 | 109.4° | 110.1° |
| C11 | C7 | C4 | 103.6° | 106.2° |
| C11 | C7 | C13 | 115.1° | 113.3° |
| C11 | C7 | C8 | 105.5° | 103.9° |
| C | C1 | C2 | 123.4° | 119.6° |
| C | C1 | C6 | 117.7° | 119.6° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C | H3 | 109.4° | 109.5° |
| O | C6 | C1 | 120.5° | 121.1° |
| O | C6 | C5 | 115.8° | 121.1° |
| C2 | C1 | C6 | 118.8° | 120.8° |
| C1 | C2 | C3 | 127.3° | 123.0° |
| C1 | C2 | H20 | 116.4° | 118.5° |
| C1 | C6 | C5 | 123.7° | 117.8° |
| C2 | C3 | C4 | 113.7° | 111.4° |
| C2 | C3 | H19 | 106.7° | 108.0° |
| C3 | C2 | H20 | 116.4° | 118.5° |
| C6 | C5 | C4 | 114.5° | 107.2° |
| C6 | C5 | O1 | 103.8° | 109.9° |
| C6 | C5 | H4 | 109.3° | 109.9° |
| C3 | C4 | C5 | 113.8° | 109.3° |
| C3 | C4 | C7 | 109.9° | 109.7° |
| C3 | C4 | C14 | 103.9° | 109.6° |
| C4 | C3 | H19 | 105.1° | 108.7° |
| C4 | C5 | O1 | 109.9° | 109.9° |
| C5 | C4 | C7 | 110.7° | 109.0° |
| C5 | C4 | C14 | 105.8° | 109.6° |
| C4 | C5 | H4 | 108.6° | 109.9° |
| O1 | C5 | H4 | 110.6° | 110.0° |
| C5 | O1 | H5 | 109.5° | 114.0° |
| O4 | C9 | C8 | 108.3° | 109.9° |
| O4 | C9 | H15 | 110.8° | 110.1° |
| C9 | O4 | H16 | 109.5° | 114.0° |
| C9 | C8 | C7 | 106.7° | 104.8° |
| C8 | C9 | H15 | 109.3° | 110.1° |
| C9 | C8 | H17 | 110.1° | 110.4° |
| C9 | C8 | H18 | 110.2° | 111.0° |
| C4 | C7 | C13 | 114.0° | 113.1° |
| C4 | C7 | C8 | 105.0° | 106.3° |
| C7 | C4 | C14 | 112.6° | 109.7° |
| C13 | C7 | C8 | 112.5° | 113.2° |
| C7 | C13 | H9 | 109.5° | 109.5° |
| C7 | C13 | H10 | 109.5° | 109.5° |
| C7 | C13 | H11 | 109.5° | 109.4° |
| C7 | C8 | H17 | 110.2° | 110.2° |
| C7 | C8 | H18 | 110.2° | 110.1° |
| C4 | C14 | O5 | 113.8° | 109.5° |
| C4 | C14 | H6 | 108.4° | 109.5° |
| C4 | C14 | H7 | 108.4° | 109.5° |
| O5 | C14 | H6 | 108.4° | 109.5° |
| O5 | C14 | H7 | 108.4° | 109.5° |
| C14 | O5 | H8 | 109.5° | 114.0° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.4° | 109.4° |
| H9 | C13 | H10 | 109.4° | 109.5° |
| H9 | C13 | H11 | 109.4° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.4° | 115.8° |
| H17 | C8 | H18 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C12 | C11 | H12 | 110.7° | 106.7° |
| O2 | C12 | C11 | H13 | 110.7° | 106.6° |
| C12 | O2 | C11 | C10 | 112.5° | 110.8° |
| O2 | C12 | C11 | C7 | 96.5° | 112.0° |
| O2 | C12 | H12 | H13 | 142.2° | 147.3° |
| C12 | C11 | C10 | O3 | 77.6° | 72.4° |
| C12 | C11 | C10 | C7 | 160.7° | 143.1° |
| C12 | C11 | C10 | C9 | 162.6° | 175.4° |
| C12 | C11 | C7 | C4 | 81.5° | 73.6° |
| C12 | C11 | C7 | C13 | 43.7° | 51.2° |
| C12 | C11 | C7 | C8 | 168.4° | 174.5° |
| C11 | C12 | H12 | H13 | 142.2° | 147.3° |
| C12 | C11 | C10 | H14 | 43.0° | 52.8° |
| O2 | C11 | C10 | O3 | 147.2° | 143.8° |
| O2 | C11 | C10 | C7 | 129.7° | 145.5° |
| O2 | C11 | C10 | C9 | 93.0° | 104.0° |
| O2 | C11 | C7 | C4 | 148.8° | 145.0° |
| O2 | C11 | C7 | C13 | 23.6° | 20.2° |
| O2 | C11 | C7 | C8 | 101.1° | 103.1° |
| O2 | C11 | C10 | H14 | 26.6° | 18.6° |
| O3 | C10 | C11 | C9 | 119.9° | 112.2° |
| O3 | C10 | C11 | H14 | 120.6° | 125.2° |
| O3 | C10 | C9 | H14 | 126.4° | 125.6° |
| O3 | C10 | C11 | C7 | 83.1° | 70.8° |
| C10 | O3 | C3 | C2 | 162.7° | 177.0° |
| C10 | O3 | C3 | C4 | 34.1° | 53.9° |
| O3 | C10 | C9 | O4 | 30.3° | 32.4° |
| O3 | C10 | C9 | C8 | 87.9° | 86.7° |
| O3 | C10 | C9 | H15 | 155.2° | 154.0° |
| C10 | O3 | C3 | H19 | 82.9° | 65.5° |
| C3 | O3 | C10 | C11 | 58.1° | 65.0° |
| C3 | O3 | C10 | C9 | 56.6° | 44.7° |
| O3 | C3 | C2 | C1 | 119.3° | 101.1° |
| O3 | C3 | C2 | C4 | 130.0° | 122.7° |
| O3 | C3 | C2 | H19 | 114.7° | 117.9° |
| O3 | C3 | C4 | H19 | 118.2° | 119.4° |
| O3 | C3 | C4 | C5 | 95.8° | 69.2° |
| O3 | C3 | C4 | C7 | 29.0° | 50.3° |
| O3 | C3 | C4 | C14 | 149.6° | 170.8° |
| C3 | O3 | C10 | H14 | 177.8° | 170.0° |
| O3 | C3 | C2 | H20 | 60.7° | 79.3° |
| C11 | C10 | C9 | H14 | 119.8° | 122.6° |
| C11 | C10 | C9 | O4 | 144.0° | 144.1° |
| C11 | C10 | C9 | C8 | 25.8° | 25.0° |
| C10 | C11 | C7 | C4 | 77.7° | 69.5° |
| C10 | C11 | C7 | C13 | 157.1° | 165.7° |
| C10 | C11 | C7 | C8 | 32.4° | 42.4° |
| C10 | C11 | C12 | H12 | 141.5° | 5.4° |
| C10 | C11 | C12 | H13 | 3.0° | 141.3° |
| C11 | C10 | C9 | H15 | 91.0° | 94.3° |
| C9 | C10 | C11 | C7 | 36.7° | 41.5° |
| C10 | C9 | O4 | C8 | 115.9° | 117.0° |
| C10 | C9 | O4 | H15 | 124.3° | 121.6° |
| C10 | C9 | C8 | H15 | 117.0° | 119.3° |
| C10 | C9 | C8 | C7 | 5.9° | 0.8° |
| C10 | C9 | O4 | H16 | 180.0° | 180.0° |
| C10 | C9 | C8 | H17 | 113.7° | 117.8° |
| C10 | C9 | C8 | H18 | 125.5° | 119.7° |
| C11 | C7 | C4 | C3 | 48.9° | 60.4° |
| C11 | C7 | C4 | C5 | 77.6° | 59.2° |
| C11 | C7 | C8 | C9 | 16.3° | 26.4° |
| C11 | C7 | C4 | C13 | 125.9° | 124.9° |
| C11 | C7 | C4 | C8 | 110.5° | 110.2° |
| C11 | C7 | C13 | C8 | 120.9° | 118.0° |
| C11 | C7 | C4 | C14 | 164.2° | 179.2° |
| C11 | C7 | C13 | H9 | 180.0° | 179.0° |
| C11 | C7 | C13 | H10 | 60.0° | 59.1° |
| C11 | C7 | C13 | H11 | 60.0° | 61.0° |
| C7 | C11 | C12 | H12 | 14.3° | 141.2° |
| C7 | C11 | C12 | H13 | 152.8° | 5.4° |
| C7 | C11 | C10 | H14 | 156.3° | 164.1° |
| C11 | C7 | C8 | H17 | 135.8° | 92.3° |
| C11 | C7 | C8 | H18 | 103.3° | 145.9° |
| C | C1 | C6 | O | 2.7° | 10.9° |
| C | C1 | C2 | C6 | 176.6° | 180.0° |
| C | C1 | C2 | C3 | 175.2° | 179.8° |
| C | C1 | C6 | C5 | 175.9° | 168.8° |
| C1 | C | H1 | H2 | 120.0° | 120.1° |
| C1 | C | H1 | H3 | 120.0° | 119.9° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | C2 | H20 | 4.8° | 0.6° |
| O | C6 | C1 | C2 | 174.1° | 169.1° |
| O | C6 | C1 | C5 | 178.6° | 179.7° |
| O | C6 | C5 | C4 | 165.5° | 138.7° |
| O | C6 | C5 | O1 | 45.6° | 19.3° |
| O | C6 | C5 | H4 | 72.4° | 101.9° |
| C1 | C2 | C3 | H20 | 180.0° | 179.6° |
| C2 | C1 | C6 | C5 | 7.3° | 11.2° |
| C1 | C2 | C3 | C4 | 10.7° | 21.6° |
| C2 | C1 | C | H1 | 180.0° | 90.0° |
| C2 | C1 | C | H2 | 60.0° | 150.0° |
| C2 | C1 | C | H3 | 60.0° | 29.9° |
| C1 | C2 | C3 | H19 | 126.1° | 141.0° |
| C6 | C1 | C2 | C3 | 8.2° | 0.2° |
| C1 | C6 | C5 | C4 | 13.2° | 41.6° |
| C1 | C6 | C5 | O1 | 133.0° | 161.0° |
| C6 | C1 | C | H1 | 3.4° | 90.0° |
| C6 | C1 | C | H2 | 116.6° | 30.0° |
| C6 | C1 | C | H3 | 123.4° | 150.1° |
| C1 | C6 | C5 | H4 | 108.9° | 77.8° |
| C6 | C1 | C2 | H20 | 171.8° | 179.4° |
| C2 | C3 | C4 | H19 | 116.3° | 118.9° |
| C2 | C3 | C4 | C5 | 29.7° | 52.5° |
| C2 | C3 | C4 | C7 | 154.4° | 171.9° |
| C2 | C3 | C4 | C14 | 84.9° | 67.6° |
| C6 | C5 | C4 | C3 | 30.3° | 61.5° |
| C6 | C5 | C4 | O1 | 116.3° | 119.4° |
| C6 | C5 | C4 | H4 | 122.5° | 119.4° |
| C6 | C5 | O1 | H4 | 117.1° | 121.2° |
| C6 | C5 | C4 | C7 | 154.6° | 178.6° |
| C6 | C5 | C4 | C14 | 83.1° | 58.6° |
| C6 | C5 | O1 | H5 | 19.8° | 60.0° |
| C3 | C4 | C5 | C7 | 124.3° | 119.9° |
| C3 | C4 | C5 | C14 | 113.4° | 120.1° |
| C3 | C4 | C5 | O1 | 146.6° | 179.1° |
| C3 | C4 | C7 | C14 | 115.3° | 120.5° |
| C3 | C4 | C7 | C13 | 174.8° | 174.7° |
| C3 | C4 | C7 | C8 | 61.6° | 49.8° |
| C3 | C4 | C14 | O5 | 61.0° | 59.9° |
| C3 | C4 | C5 | H4 | 92.2° | 57.9° |
| C3 | C4 | C14 | H6 | 59.7° | 60.1° |
| C3 | C4 | C14 | H7 | 178.3° | 179.9° |
| C4 | C3 | C2 | H20 | 169.3° | 158.0° |
| C4 | C5 | O1 | H4 | 120.0° | 121.1° |
| C5 | C4 | C7 | C14 | 118.2° | 119.9° |
| C5 | C4 | C7 | C13 | 48.3° | 65.7° |
| C5 | C4 | C7 | C8 | 171.9° | 169.4° |
| C5 | C4 | C14 | O5 | 59.1° | 60.0° |
| C4 | C5 | O1 | H5 | 142.7° | 177.8° |
| C5 | C4 | C14 | H6 | 179.8° | 180.0° |
| C5 | C4 | C14 | H7 | 61.5° | 60.0° |
| C5 | C4 | C3 | H19 | 146.0° | 171.5° |
| O1 | C5 | C4 | C7 | 89.1° | 59.2° |
| O1 | C5 | C4 | C14 | 33.2° | 60.8° |
| O4 | C9 | C8 | H15 | 120.8° | 121.4° |
| O4 | C9 | C8 | C7 | 128.2° | 118.4° |
| O4 | C9 | C10 | H14 | 96.2° | 93.2° |
| O4 | C9 | C8 | H17 | 8.6° | 123.0° |
| O4 | C9 | C8 | H18 | 112.3° | 0.5° |
| C9 | C8 | C7 | C4 | 92.8° | 85.4° |
| C9 | C8 | C7 | C13 | 142.6° | 149.8° |
| C9 | C8 | C7 | H17 | 119.5° | 118.8° |
| C9 | C8 | C7 | H18 | 119.6° | 119.5° |
| C8 | C9 | C10 | H14 | 145.6° | 147.6° |
| C8 | C9 | O4 | H16 | 64.1° | 63.0° |
| C9 | C8 | H17 | H18 | 121.3° | 123.0° |
| C4 | C7 | C13 | C8 | 119.5° | 121.0° |
| C7 | C4 | C14 | O5 | 179.9° | 179.6° |
| C7 | C4 | C5 | H4 | 32.1° | 62.0° |
| C7 | C4 | C14 | H6 | 59.2° | 60.4° |
| C7 | C4 | C14 | H7 | 59.5° | 59.6° |
| C4 | C7 | C13 | H9 | 60.4° | 60.0° |
| C4 | C7 | C13 | H10 | 179.6° | 180.0° |
| C4 | C7 | C13 | H11 | 59.6° | 60.0° |
| C4 | C7 | C8 | H17 | 26.7° | 155.8° |
| C4 | C7 | C8 | H18 | 147.6° | 34.1° |
| C7 | C4 | C3 | H19 | 89.2° | 69.1° |
| C13 | C7 | C4 | C14 | 69.9° | 54.2° |
| C7 | C13 | H9 | H10 | 120.0° | 120.0° |
| C7 | C13 | H9 | H11 | 120.0° | 120.0° |
| C7 | C13 | H10 | H11 | 120.0° | 120.0° |
| C13 | C7 | C8 | H17 | 97.8° | 31.0° |
| C13 | C7 | C8 | H18 | 23.0° | 90.8° |
| C8 | C7 | C4 | C14 | 53.7° | 70.6° |
| C8 | C7 | C13 | H9 | 59.0° | 61.0° |
| C8 | C7 | C13 | H10 | 60.9° | 58.9° |
| C8 | C7 | C13 | H11 | 179.0° | 179.0° |
| C7 | C8 | C9 | H15 | 111.1° | 120.2° |
| C7 | C8 | H17 | H18 | 121.3° | 121.7° |
| C4 | C14 | O5 | H6 | 120.6° | 120.0° |
| C4 | C14 | O5 | H7 | 120.6° | 120.0° |
| C14 | C4 | C5 | H4 | 154.4° | 178.0° |
| C4 | C14 | H6 | H7 | 118.0° | 120.0° |
| C4 | C14 | O5 | H8 | 180.0° | 180.0° |
| C14 | C4 | C3 | H19 | 31.5° | 51.4° |
| O5 | C14 | H6 | H7 | 118.1° | 120.0° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H4 | C5 | O1 | H5 | 97.3° | 61.1° |
| H6 | C14 | O5 | H8 | 59.3° | 60.0° |
| H7 | C14 | O5 | H8 | 59.4° | 60.0° |
| H9 | C13 | H10 | H11 | 120.0° | 120.0° |
| H14 | C10 | C9 | H15 | 28.8° | 28.3° |
| H15 | C9 | O4 | H16 | 55.8° | 58.4° |
| H15 | C9 | C8 | H17 | 129.3° | 1.6° |
| H15 | C9 | C8 | H18 | 8.5° | 121.0° |
| H19 | C3 | C2 | H20 | 53.9° | 38.6° |
