5CQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.55Å | 1.54Å | |
| O01 | C15 | sing | 1.43Å | 1.41Å | |
| C15 | C10 | sing | 1.55Å | 1.53Å | |
| C13 | C09 | sing | 1.54Å | 1.55Å | |
| C10 | C09 | sing | 1.54Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | C16 | sing | 1.53Å | 1.55Å | |
| C09 | C08 | sing | 1.51Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C08 | C07 | sing | 1.53Å | 1.54Å | |
| C12 | C07 | sing | 1.53Å | 1.54Å | |
| C07 | C05 | sing | 1.51Å | 1.53Å | |
| C17 | C04 | sing | 1.51Å | 1.52Å | |
| C05 | C04 | doub | 1.38Å | 1.35Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.35Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.35Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.34Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.34Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.34Å | Aromatic |
| C02 | O02 | sing | 1.36Å | 1.36Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| O01 | H17 | sing | 0.97Å | 0.95Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| O02 | H21 | sing | 0.97Å | 0.95Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 105.5° | 106.7° |
| C14 | C15 | O01 | 111.4° | 110.1° |
| C14 | C15 | C10 | 105.8° | 106.3° |
| C15 | C14 | H14 | 110.5° | 110.0° |
| C15 | C14 | H15 | 110.4° | 110.0° |
| C14 | C15 | H16 | 108.4° | 110.1° |
| C14 | C13 | C09 | 106.5° | 103.4° |
| C14 | C13 | H12 | 110.2° | 110.6° |
| C14 | C13 | H13 | 110.2° | 110.8° |
| C13 | C14 | H14 | 110.4° | 110.0° |
| C13 | C14 | H15 | 110.4° | 110.0° |
| O01 | C15 | C10 | 112.7° | 110.1° |
| O01 | C15 | H16 | 110.1° | 110.2° |
| C15 | O01 | H17 | 109.5° | 114.0° |
| C15 | C10 | C09 | 101.7° | 103.0° |
| C15 | C10 | C11 | 113.1° | 106.6° |
| C15 | C10 | C16 | 110.9° | 112.4° |
| C10 | C15 | H16 | 108.3° | 110.0° |
| C13 | C09 | C10 | 104.6° | 102.9° |
| C13 | C09 | C08 | 110.8° | 112.6° |
| C13 | C09 | H7 | 108.9° | 109.2° |
| C09 | C13 | H12 | 110.2° | 110.6° |
| C09 | C13 | H13 | 110.2° | 110.6° |
| C09 | C10 | C11 | 113.5° | 110.8° |
| C09 | C10 | C16 | 109.7° | 111.8° |
| C10 | C09 | C08 | 114.6° | 113.5° |
| C10 | C09 | H7 | 108.9° | 109.2° |
| C11 | C10 | C16 | 107.9° | 111.8° |
| C10 | C11 | C12 | 115.1° | 110.3° |
| C10 | C11 | H8 | 108.0° | 109.2° |
| C10 | C11 | H9 | 108.0° | 109.2° |
| C10 | C16 | H18 | 109.5° | 109.5° |
| C10 | C16 | H19 | 109.5° | 109.5° |
| C10 | C16 | H20 | 109.5° | 109.5° |
| C09 | C08 | C07 | 117.7° | 111.5° |
| C09 | C08 | H5 | 107.4° | 109.1° |
| C09 | C08 | H6 | 107.4° | 109.0° |
| C08 | C09 | H7 | 108.9° | 109.2° |
| C11 | C12 | C07 | 112.1° | 107.8° |
| C12 | C11 | H8 | 108.0° | 108.6° |
| C12 | C11 | H9 | 108.1° | 110.4° |
| C11 | C12 | H10 | 108.8° | 109.6° |
| C11 | C12 | H11 | 108.8° | 109.7° |
| C08 | C07 | C12 | 110.1° | 108.3° |
| C08 | C07 | C05 | 118.3° | 109.7° |
| C08 | C07 | H4 | 105.1° | 109.7° |
| C07 | C08 | H5 | 107.4° | 109.1° |
| C07 | C08 | H6 | 107.4° | 109.0° |
| C12 | C07 | C05 | 111.7° | 109.7° |
| C12 | C07 | H4 | 105.1° | 109.7° |
| C07 | C12 | H10 | 108.8° | 108.8° |
| C07 | C12 | H11 | 108.8° | 111.1° |
| C07 | C05 | C04 | 121.7° | 119.9° |
| C07 | C05 | C06 | 121.2° | 119.9° |
| C05 | C07 | H4 | 105.2° | 109.7° |
| C17 | C04 | C05 | 122.3° | 120.0° |
| C17 | C04 | C03 | 117.9° | 120.0° |
| C04 | C17 | H22 | 109.5° | 109.5° |
| C04 | C17 | H23 | 109.5° | 109.5° |
| C04 | C17 | H24 | 109.5° | 109.5° |
| C04 | C05 | C06 | 117.1° | 120.1° |
| C05 | C04 | C03 | 119.8° | 120.0° |
| C05 | C06 | C01 | 122.5° | 120.0° |
| C05 | C06 | H3 | 118.7° | 119.9° |
| C04 | C03 | C02 | 123.0° | 120.0° |
| C04 | C03 | H2 | 118.5° | 120.0° |
| C06 | C01 | C02 | 120.7° | 120.0° |
| C06 | C01 | H1 | 119.6° | 120.0° |
| C01 | C06 | H3 | 118.8° | 120.0° |
| C03 | C02 | C01 | 117.0° | 119.8° |
| C03 | C02 | O02 | 121.3° | 120.1° |
| C02 | C03 | H2 | 118.5° | 120.0° |
| C01 | C02 | O02 | 121.8° | 120.0° |
| C02 | C01 | H1 | 119.6° | 120.0° |
| C02 | O02 | H21 | 109.5° | 114.0° |
| H5 | C08 | H6 | 109.4° | 109.1° |
| H8 | C11 | H9 | 109.5° | 109.2° |
| H10 | C12 | H11 | 109.5° | 109.8° |
| H12 | C13 | H13 | 109.5° | 110.6° |
| H14 | C14 | H15 | 109.5° | 110.0° |
| H18 | C16 | H19 | 109.5° | 109.4° |
| H18 | C16 | H20 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.5° | 109.4° |
| H22 | C17 | H24 | 109.5° | 109.4° |
| H23 | C17 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H14 | 119.4° | 119.3° |
| C15 | C14 | C13 | H15 | 119.4° | 119.3° |
| C14 | C15 | O01 | C10 | 118.7° | 116.9° |
| C14 | C15 | O01 | H16 | 120.3° | 121.6° |
| C14 | C15 | C10 | H16 | 116.1° | 119.2° |
| C15 | C14 | C13 | C09 | 1.9° | 23.4° |
| C14 | C15 | C10 | C09 | 39.0° | 26.2° |
| C14 | C15 | C10 | C11 | 83.1° | 90.4° |
| C14 | C15 | C10 | C16 | 155.6° | 146.7° |
| C15 | C14 | C13 | H12 | 121.5° | 141.9° |
| C15 | C14 | C13 | H13 | 117.6° | 95.1° |
| C15 | C14 | H14 | H15 | 121.8° | 121.4° |
| C14 | C15 | O01 | H17 | 180.0° | 61.5° |
| C13 | C14 | C15 | O01 | 97.1° | 117.5° |
| C13 | C14 | C15 | C10 | 25.7° | 1.7° |
| C14 | C13 | C09 | H12 | 119.5° | 118.4° |
| C14 | C13 | C09 | H13 | 119.5° | 118.6° |
| C14 | C13 | C09 | C10 | 22.2° | 39.8° |
| C14 | C13 | C09 | C08 | 146.1° | 162.4° |
| C14 | C13 | C09 | H7 | 94.1° | 76.1° |
| C14 | C13 | H12 | H13 | 121.4° | 123.1° |
| C13 | C14 | H14 | H15 | 121.8° | 121.3° |
| C13 | C14 | C15 | H16 | 141.7° | 120.9° |
| O01 | C15 | C10 | H16 | 122.0° | 121.6° |
| O01 | C15 | C10 | C09 | 82.9° | 93.0° |
| O01 | C15 | C10 | C11 | 155.0° | 150.4° |
| O01 | C15 | C10 | C16 | 33.7° | 27.5° |
| O01 | C15 | C14 | H14 | 143.5° | 1.8° |
| O01 | C15 | C14 | H15 | 22.3° | 123.2° |
| C15 | C10 | C09 | C13 | 37.2° | 40.7° |
| C15 | C10 | C09 | C11 | 121.9° | 113.6° |
| C15 | C10 | C09 | C16 | 117.4° | 120.9° |
| C15 | C10 | C11 | C16 | 123.0° | 123.2° |
| C15 | C10 | C09 | C08 | 158.7° | 162.7° |
| C15 | C10 | C11 | C12 | 160.8° | 166.3° |
| C15 | C10 | C09 | H7 | 79.1° | 75.1° |
| C15 | C10 | C11 | H8 | 78.4° | 74.5° |
| C15 | C10 | C11 | H9 | 39.9° | 44.8° |
| C10 | C15 | C14 | H14 | 93.7° | 121.0° |
| C10 | C15 | C14 | H15 | 145.0° | 117.6° |
| C10 | C15 | O01 | H17 | 61.3° | 178.3° |
| C15 | C10 | C16 | H18 | 180.0° | 55.2° |
| C15 | C10 | C16 | H19 | 60.0° | 64.7° |
| C15 | C10 | C16 | H20 | 60.0° | 175.3° |
| C13 | C09 | C10 | C08 | 121.5° | 122.0° |
| C13 | C09 | C10 | H7 | 116.3° | 115.9° |
| C13 | C09 | C10 | C11 | 84.7° | 72.9° |
| C13 | C09 | C10 | C16 | 154.6° | 161.7° |
| C13 | C09 | C08 | H7 | 119.8° | 121.5° |
| C13 | C09 | C08 | C07 | 78.2° | 64.8° |
| C13 | C09 | C08 | H5 | 43.0° | 174.7° |
| C13 | C09 | C08 | H6 | 160.6° | 55.7° |
| C09 | C13 | H12 | H13 | 121.4° | 122.9° |
| C09 | C13 | C14 | H14 | 117.5° | 95.9° |
| C09 | C13 | C14 | H15 | 121.3° | 142.8° |
| C09 | C10 | C11 | C16 | 121.8° | 125.5° |
| C10 | C09 | C08 | H7 | 122.2° | 122.1° |
| C09 | C10 | C11 | C12 | 45.6° | 55.0° |
| C10 | C09 | C08 | C07 | 39.8° | 51.7° |
| C10 | C09 | C08 | H5 | 161.0° | 68.9° |
| C10 | C09 | C08 | H6 | 81.4° | 172.1° |
| C09 | C10 | C11 | H8 | 166.4° | 174.2° |
| C09 | C10 | C11 | H9 | 75.3° | 66.5° |
| C10 | C09 | C13 | H12 | 97.4° | 158.2° |
| C10 | C09 | C13 | H13 | 141.7° | 78.9° |
| C09 | C10 | C15 | H16 | 155.1° | 145.4° |
| C09 | C10 | C16 | H18 | 68.4° | 60.0° |
| C09 | C10 | C16 | H19 | 51.6° | 179.9° |
| C09 | C10 | C16 | H20 | 171.5° | 60.1° |
| C11 | C10 | C09 | C08 | 36.8° | 49.1° |
| C10 | C11 | C12 | H8 | 120.8° | 119.6° |
| C10 | C11 | C12 | H9 | 120.8° | 120.8° |
| C10 | C11 | C12 | C07 | 55.0° | 63.6° |
| C11 | C10 | C09 | H7 | 159.1° | 171.2° |
| C10 | C11 | H8 | H9 | 117.4° | 119.3° |
| C10 | C11 | C12 | H10 | 65.4° | 178.1° |
| C10 | C11 | C12 | H11 | 175.4° | 57.4° |
| C11 | C10 | C15 | H16 | 33.0° | 28.8° |
| C11 | C10 | C16 | H18 | 55.6° | 175.1° |
| C11 | C10 | C16 | H19 | 175.6° | 55.2° |
| C11 | C10 | C16 | H20 | 64.4° | 64.8° |
| C16 | C10 | C09 | C08 | 83.9° | 76.4° |
| C16 | C10 | C11 | C12 | 76.2° | 70.4° |
| C16 | C10 | C09 | H7 | 38.3° | 45.8° |
| C16 | C10 | C11 | H8 | 44.6° | 48.8° |
| C16 | C10 | C11 | H9 | 162.9° | 168.1° |
| C16 | C10 | C15 | H16 | 88.3° | 94.1° |
| C10 | C16 | H18 | H19 | 120.0° | 120.0° |
| C10 | C16 | H18 | H20 | 120.0° | 120.0° |
| C10 | C16 | H19 | H20 | 120.0° | 120.0° |
| C09 | C08 | C07 | H5 | 121.2° | 120.5° |
| C09 | C08 | C07 | H6 | 121.2° | 120.4° |
| C09 | C08 | C07 | C12 | 47.7° | 59.0° |
| C09 | C08 | C07 | C05 | 177.8° | 178.7° |
| C09 | C08 | C07 | H4 | 65.1° | 60.6° |
| C09 | C08 | H5 | H6 | 116.3° | 119.0° |
| C08 | C09 | C13 | H12 | 26.6° | 79.2° |
| C08 | C09 | C13 | H13 | 94.3° | 43.7° |
| C11 | C12 | C07 | C08 | 53.6° | 64.7° |
| C11 | C12 | C07 | H10 | 120.4° | 118.8° |
| C11 | C12 | C07 | H11 | 120.4° | 120.2° |
| C11 | C12 | C07 | C05 | 172.7° | 175.6° |
| C11 | C12 | C07 | H4 | 59.1° | 55.0° |
| C12 | C11 | H8 | H9 | 117.5° | 120.4° |
| C11 | C12 | H10 | H11 | 118.8° | 120.6° |
| C08 | C07 | C12 | C05 | 133.6° | 119.7° |
| C08 | C07 | C12 | H4 | 112.8° | 119.7° |
| C08 | C07 | C05 | H4 | 117.0° | 120.6° |
| C08 | C07 | C05 | C04 | 128.2° | 114.5° |
| C08 | C07 | C05 | C06 | 52.0° | 65.8° |
| C07 | C08 | H5 | H6 | 116.2° | 119.0° |
| C07 | C08 | C09 | H7 | 162.1° | 173.8° |
| C08 | C07 | C12 | H10 | 66.7° | 176.5° |
| C08 | C07 | C12 | H11 | 174.1° | 55.5° |
| C12 | C07 | C05 | H4 | 113.5° | 120.5° |
| C12 | C07 | C05 | C04 | 102.4° | 126.6° |
| C12 | C07 | C05 | C06 | 77.5° | 53.1° |
| C12 | C07 | C08 | H5 | 168.9° | 61.6° |
| C12 | C07 | C08 | H6 | 73.6° | 179.4° |
| C07 | C12 | C11 | H8 | 175.8° | 176.8° |
| C07 | C12 | C11 | H9 | 65.8° | 57.1° |
| C07 | C12 | H10 | H11 | 118.8° | 121.8° |
| C07 | C05 | C04 | C17 | 0.1° | 0.1° |
| C07 | C05 | C04 | C06 | 179.9° | 179.7° |
| C07 | C05 | C04 | C03 | 180.0° | 180.0° |
| C07 | C05 | C06 | C01 | 180.0° | 179.7° |
| C07 | C05 | C06 | H3 | 0.0° | 0.3° |
| C05 | C07 | C08 | H5 | 61.0° | 58.2° |
| C05 | C07 | C08 | H6 | 56.6° | 60.9° |
| C05 | C07 | C12 | H10 | 66.9° | 56.8° |
| C05 | C07 | C12 | H11 | 52.3° | 64.2° |
| C17 | C04 | C05 | C03 | 179.9° | 180.0° |
| C17 | C04 | C05 | C06 | 180.0° | 179.7° |
| C17 | C04 | C03 | C02 | 180.0° | 180.0° |
| C17 | C04 | C03 | H2 | 0.0° | 0.1° |
| C04 | C17 | H22 | H23 | 120.0° | 120.1° |
| C04 | C17 | H22 | H24 | 120.0° | 120.0° |
| C04 | C17 | H23 | H24 | 120.0° | 120.1° |
| C04 | C05 | C06 | C01 | 0.1° | 0.6° |
| C05 | C04 | C03 | C02 | 0.1° | 0.1° |
| C05 | C04 | C03 | H2 | 179.9° | 179.9° |
| C04 | C05 | C06 | H3 | 179.9° | 180.0° |
| C04 | C05 | C07 | H4 | 11.2° | 6.1° |
| C05 | C04 | C17 | H22 | 89.9° | 84.4° |
| C05 | C04 | C17 | H23 | 150.0° | 35.6° |
| C05 | C04 | C17 | H24 | 30.0° | 155.6° |
| C06 | C05 | C04 | C03 | 0.1° | 0.3° |
| C05 | C06 | C01 | H3 | 180.0° | 179.3° |
| C05 | C06 | C01 | C02 | 0.0° | 0.6° |
| C05 | C06 | C01 | H1 | 179.9° | 179.7° |
| C06 | C05 | C07 | H4 | 169.0° | 173.6° |
| C04 | C03 | C02 | H2 | 180.0° | 179.9° |
| C04 | C03 | C02 | C01 | 0.1° | 0.1° |
| C04 | C03 | C02 | O02 | 180.0° | 180.0° |
| C03 | C04 | C17 | H22 | 90.0° | 95.6° |
| C03 | C04 | C17 | H23 | 30.0° | 144.4° |
| C03 | C04 | C17 | H24 | 150.0° | 24.4° |
| C06 | C01 | C02 | C03 | 0.0° | 0.2° |
| C06 | C01 | C02 | H1 | 180.0° | 179.8° |
| C06 | C01 | C02 | O02 | 180.0° | 179.7° |
| C03 | C02 | C01 | O02 | 180.0° | 179.9° |
| C03 | C02 | C01 | H1 | 179.9° | 180.0° |
| C03 | C02 | O02 | H21 | 180.0° | 90.0° |
| C01 | C02 | C03 | H2 | 179.9° | 180.0° |
| C02 | C01 | C06 | H3 | 180.0° | 179.9° |
| C01 | C02 | O02 | H21 | 0.0° | 90.0° |
| O02 | C02 | C01 | H1 | 0.0° | 0.0° |
| O02 | C02 | C03 | H2 | 0.0° | 0.1° |
| H1 | C01 | C06 | H3 | 0.1° | 0.3° |
| H4 | C07 | C08 | H5 | 56.1° | 178.8° |
| H4 | C07 | C08 | H6 | 173.7° | 59.8° |
| H4 | C07 | C12 | H10 | 179.5° | 63.8° |
| H4 | C07 | C12 | H11 | 61.3° | 175.2° |
| H5 | C08 | C09 | H7 | 76.8° | 53.2° |
| H6 | C08 | C09 | H7 | 40.9° | 65.8° |
| H7 | C09 | C13 | H12 | 146.4° | 42.3° |
| H7 | C09 | C13 | H13 | 25.4° | 165.3° |
| H8 | C11 | C12 | H10 | 55.4° | 58.5° |
| H8 | C11 | C12 | H11 | 63.8° | 62.1° |
| H9 | C11 | C12 | H10 | 173.8° | 61.1° |
| H9 | C11 | C12 | H11 | 54.6° | 178.2° |
| H12 | C13 | C14 | H14 | 2.1° | 22.6° |
| H12 | C13 | C14 | H15 | 119.2° | 98.8° |
| H13 | C13 | C14 | H14 | 123.0° | 145.6° |
| H13 | C13 | C14 | H15 | 1.7° | 24.2° |
| H14 | C14 | C15 | H16 | 22.3° | 119.8° |
| H15 | C14 | C15 | H16 | 99.0° | 1.6° |
| H16 | C15 | O01 | H17 | 59.8° | 60.1° |
| H18 | C16 | H19 | H20 | 120.0° | 120.0° |
| H22 | C17 | H23 | H24 | 120.0° | 119.9° |
