5CJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C15 | sing | 1.54Å | 1.53Å | |
| C08 | C06 | sing | 1.55Å | 1.53Å | |
| O | C15 | sing | 1.43Å | 1.41Å | |
| C15 | C07 | sing | 1.55Å | 1.54Å | |
| C06 | C13 | sing | 1.54Å | 1.54Å | |
| C13 | C07 | sing | 1.54Å | 1.55Å | |
| C13 | C05 | sing | 1.51Å | 1.54Å | |
| C07 | C | sing | 1.53Å | 1.54Å | |
| C07 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C14 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| C14 | C04 | sing | 1.53Å | 1.54Å | |
| C04 | C12 | sing | 1.51Å | 1.52Å | |
| F02 | C10 | sing | 1.35Å | 1.32Å | |
| C12 | C10 | doub | 1.38Å | 1.35Å | Aromatic |
| C12 | C03 | sing | 1.38Å | 1.34Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.34Å | Aromatic |
| C03 | C01 | doub | 1.38Å | 1.34Å | Aromatic |
| C09 | F01 | sing | 1.35Å | 1.33Å | |
| C09 | C02 | doub | 1.39Å | 1.35Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.35Å | Aromatic |
| C01 | F | sing | 1.35Å | 1.33Å | |
| C02 | O01 | sing | 1.36Å | 1.36Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| O | H4 | sing | 0.97Å | 0.95Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| O01 | H13 | sing | 0.97Å | 0.95Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C08 | C06 | 106.5° | 106.6° |
| C08 | C15 | O | 110.9° | 110.1° |
| C08 | C15 | C07 | 109.7° | 106.3° |
| C15 | C08 | H11 | 110.2° | 110.0° |
| C15 | C08 | H12 | 110.2° | 110.1° |
| C08 | C15 | H19 | 107.6° | 110.1° |
| C08 | C06 | C13 | 106.4° | 103.4° |
| C08 | C06 | H9 | 110.2° | 110.6° |
| C08 | C06 | H10 | 110.3° | 110.8° |
| C06 | C08 | H11 | 110.2° | 110.0° |
| C06 | C08 | H12 | 110.2° | 110.1° |
| O | C15 | C07 | 111.7° | 110.1° |
| C15 | O | H4 | 109.5° | 114.0° |
| O | C15 | H19 | 109.2° | 110.1° |
| C15 | C07 | C13 | 103.9° | 102.9° |
| C15 | C07 | C | 109.5° | 111.9° |
| C15 | C07 | C11 | 114.5° | 106.6° |
| C07 | C15 | H19 | 107.5° | 110.1° |
| C06 | C13 | C07 | 107.1° | 103.5° |
| C06 | C13 | C05 | 110.2° | 112.6° |
| C13 | C06 | H9 | 110.3° | 110.6° |
| C13 | C06 | H10 | 110.2° | 110.7° |
| C06 | C13 | H16 | 108.7° | 109.2° |
| C07 | C13 | C05 | 113.2° | 113.5° |
| C13 | C07 | C | 107.3° | 112.3° |
| C13 | C07 | C11 | 115.5° | 110.7° |
| C07 | C13 | H16 | 108.7° | 108.6° |
| C13 | C05 | C04 | 117.4° | 111.5° |
| C13 | C05 | H7 | 107.5° | 109.1° |
| C13 | C05 | H8 | 107.4° | 109.1° |
| C05 | C13 | H16 | 108.8° | 109.2° |
| C | C07 | C11 | 105.8° | 111.8° |
| C07 | C | H1 | 109.5° | 109.4° |
| C07 | C | H2 | 109.5° | 109.5° |
| C07 | C | H3 | 109.5° | 109.5° |
| C07 | C11 | C14 | 118.0° | 110.9° |
| C07 | C11 | H14 | 107.3° | 109.2° |
| C07 | C11 | H15 | 107.3° | 109.2° |
| C11 | C14 | C04 | 116.8° | 108.5° |
| C14 | C11 | H14 | 107.3° | 109.2° |
| C14 | C11 | H15 | 107.3° | 109.2° |
| C11 | C14 | H17 | 107.6° | 109.7° |
| C11 | C14 | H18 | 107.6° | 109.7° |
| C05 | C04 | C14 | 113.7° | 108.3° |
| C05 | C04 | C12 | 113.5° | 109.7° |
| C05 | C04 | H6 | 104.6° | 109.7° |
| C04 | C05 | H7 | 107.4° | 109.1° |
| C04 | C05 | H8 | 107.5° | 109.1° |
| C14 | C04 | C12 | 114.3° | 109.7° |
| C14 | C04 | H6 | 104.6° | 109.7° |
| C04 | C14 | H17 | 107.6° | 109.6° |
| C04 | C14 | H18 | 107.6° | 109.6° |
| C04 | C12 | C10 | 119.5° | 119.9° |
| C04 | C12 | C03 | 123.3° | 119.9° |
| C12 | C04 | H6 | 104.7° | 109.7° |
| F02 | C10 | C12 | 120.1° | 120.0° |
| F02 | C10 | C09 | 118.5° | 120.0° |
| C10 | C12 | C03 | 117.1° | 120.1° |
| C12 | C10 | C09 | 121.4° | 120.0° |
| C12 | C03 | C01 | 122.0° | 120.0° |
| C12 | C03 | H5 | 119.0° | 120.0° |
| C10 | C09 | F01 | 120.3° | 120.0° |
| C10 | C09 | C02 | 121.0° | 119.9° |
| C03 | C01 | C02 | 120.5° | 120.0° |
| C03 | C01 | F | 119.5° | 120.0° |
| C01 | C03 | H5 | 119.0° | 120.0° |
| F01 | C09 | C02 | 118.7° | 120.1° |
| C09 | C02 | C01 | 118.0° | 119.9° |
| C09 | C02 | O01 | 120.2° | 120.1° |
| C02 | C01 | F | 120.1° | 120.0° |
| C01 | C02 | O01 | 121.8° | 120.0° |
| C02 | O01 | H13 | 109.5° | 114.0° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
| H2 | C | H3 | 109.4° | 109.5° |
| H7 | C05 | H8 | 109.4° | 109.1° |
| H9 | C06 | H10 | 109.5° | 110.5° |
| H11 | C08 | H12 | 109.4° | 110.1° |
| H14 | C11 | H15 | 109.5° | 109.1° |
| H17 | C14 | H18 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C08 | C06 | H11 | 119.6° | 119.2° |
| C15 | C08 | C06 | H12 | 119.6° | 119.3° |
| C08 | C15 | O | C07 | 122.8° | 116.9° |
| C08 | C15 | O | H19 | 118.5° | 121.5° |
| C08 | C15 | C07 | H19 | 116.8° | 119.2° |
| C15 | C08 | C06 | C13 | 14.0° | 23.0° |
| C08 | C15 | C07 | C13 | 16.2° | 25.9° |
| C08 | C15 | C07 | C | 130.6° | 146.7° |
| C08 | C15 | C07 | C11 | 110.7° | 90.7° |
| C08 | C15 | O | H4 | 180.0° | 61.4° |
| C15 | C08 | C06 | H9 | 105.5° | 95.5° |
| C15 | C08 | C06 | H10 | 133.5° | 141.6° |
| C15 | C08 | H11 | H12 | 121.4° | 121.4° |
| C06 | C08 | C15 | O | 122.4° | 117.4° |
| C06 | C08 | C15 | C07 | 1.5° | 1.8° |
| C08 | C06 | C13 | H9 | 119.5° | 118.5° |
| C08 | C06 | C13 | H10 | 119.5° | 118.7° |
| C08 | C06 | C13 | C07 | 24.5° | 39.4° |
| C08 | C06 | C13 | C05 | 148.0° | 162.4° |
| C08 | C06 | H9 | H10 | 121.4° | 123.0° |
| C06 | C08 | H11 | H12 | 121.3° | 121.5° |
| C08 | C06 | C13 | H16 | 92.7° | 76.1° |
| C06 | C08 | C15 | H19 | 118.2° | 121.0° |
| O | C15 | C07 | H19 | 119.8° | 121.6° |
| O | C15 | C07 | C13 | 107.2° | 93.4° |
| O | C15 | C07 | C | 7.1° | 27.5° |
| O | C15 | C07 | C11 | 125.8° | 150.0° |
| O | C15 | C08 | H11 | 118.1° | 1.8° |
| O | C15 | C08 | H12 | 2.9° | 123.2° |
| C15 | C07 | C13 | C06 | 24.8° | 40.4° |
| C15 | C07 | C13 | C | 116.0° | 120.6° |
| C15 | C07 | C13 | C11 | 126.3° | 113.6° |
| C15 | C07 | C13 | C05 | 146.5° | 162.7° |
| C15 | C07 | C | C11 | 123.9° | 119.6° |
| C15 | C07 | C11 | C14 | 97.5° | 165.2° |
| C15 | C07 | C | H1 | 180.0° | 179.8° |
| C15 | C07 | C | H2 | 60.0° | 59.7° |
| C15 | C07 | C | H3 | 60.0° | 60.3° |
| C07 | C15 | O | H4 | 57.2° | 178.3° |
| C07 | C15 | C08 | H11 | 118.0° | 121.0° |
| C07 | C15 | C08 | H12 | 121.1° | 117.5° |
| C15 | C07 | C11 | H14 | 141.3° | 74.4° |
| C15 | C07 | C11 | H15 | 23.8° | 44.8° |
| C15 | C07 | C13 | H16 | 92.5° | 75.5° |
| C06 | C13 | C07 | C05 | 121.7° | 122.4° |
| C06 | C13 | C07 | H16 | 117.3° | 115.9° |
| C06 | C13 | C05 | H16 | 119.2° | 121.4° |
| C06 | C13 | C07 | C | 140.7° | 161.0° |
| C06 | C13 | C07 | C11 | 101.5° | 73.2° |
| C06 | C13 | C05 | C04 | 69.0° | 64.8° |
| C06 | C13 | C05 | H7 | 52.2° | 174.7° |
| C06 | C13 | C05 | H8 | 169.9° | 55.7° |
| C13 | C06 | H9 | H10 | 121.4° | 122.9° |
| C13 | C06 | C08 | H11 | 133.6° | 96.2° |
| C13 | C06 | C08 | H12 | 105.5° | 142.3° |
| C07 | C13 | C05 | H16 | 121.0° | 121.4° |
| C13 | C07 | C | C11 | 123.9° | 125.2° |
| C13 | C07 | C11 | C14 | 23.3° | 54.0° |
| C07 | C13 | C05 | C04 | 50.9° | 52.4° |
| C13 | C07 | C | H1 | 67.8° | 64.5° |
| C13 | C07 | C | H2 | 52.2° | 55.5° |
| C13 | C07 | C | H3 | 172.2° | 175.5° |
| C07 | C13 | C05 | H7 | 172.1° | 68.1° |
| C07 | C13 | C05 | H8 | 70.3° | 172.8° |
| C07 | C13 | C06 | H9 | 95.0° | 79.1° |
| C07 | C13 | C06 | H10 | 144.0° | 158.1° |
| C13 | C07 | C11 | H14 | 97.9° | 174.3° |
| C13 | C07 | C11 | H15 | 144.5° | 66.4° |
| C13 | C07 | C15 | H19 | 133.0° | 145.1° |
| C05 | C13 | C07 | C | 97.6° | 76.7° |
| C05 | C13 | C07 | C11 | 20.1° | 49.1° |
| C13 | C05 | C04 | H7 | 121.2° | 120.5° |
| C13 | C05 | C04 | H8 | 121.1° | 120.5° |
| C13 | C05 | C04 | C14 | 34.9° | 59.0° |
| C13 | C05 | C04 | C12 | 167.8° | 178.7° |
| C13 | C05 | C04 | H6 | 78.6° | 60.8° |
| C13 | C05 | H7 | H8 | 116.4° | 119.0° |
| C05 | C13 | C06 | H9 | 28.5° | 43.9° |
| C05 | C13 | C06 | H10 | 92.5° | 78.9° |
| C | C07 | C11 | C14 | 141.8° | 72.1° |
| C07 | C | H1 | H2 | 120.0° | 120.0° |
| C07 | C | H1 | H3 | 120.0° | 120.0° |
| C07 | C | H2 | H3 | 120.0° | 120.0° |
| C | C07 | C11 | H14 | 20.6° | 48.2° |
| C | C07 | C11 | H15 | 97.0° | 167.5° |
| C | C07 | C13 | H16 | 23.5° | 45.0° |
| C | C07 | C15 | H19 | 112.6° | 94.1° |
| C07 | C11 | C14 | H14 | 121.2° | 120.4° |
| C07 | C11 | C14 | H15 | 121.2° | 120.4° |
| C07 | C11 | C14 | C04 | 39.7° | 62.2° |
| C11 | C07 | C | H1 | 56.1° | 60.7° |
| C11 | C07 | C | H2 | 176.1° | 179.3° |
| C11 | C07 | C | H3 | 63.9° | 59.2° |
| C07 | C11 | H14 | H15 | 116.1° | 119.3° |
| C11 | C07 | C13 | H16 | 141.2° | 170.8° |
| C07 | C11 | C14 | H17 | 160.8° | 178.1° |
| C07 | C11 | C14 | H18 | 81.4° | 57.5° |
| C11 | C07 | C15 | H19 | 6.0° | 28.5° |
| C11 | C14 | C04 | C05 | 10.1° | 63.7° |
| C11 | C14 | C04 | H17 | 121.1° | 119.7° |
| C11 | C14 | C04 | H18 | 121.1° | 119.7° |
| C11 | C14 | C04 | C12 | 122.4° | 176.7° |
| C11 | C14 | C04 | H6 | 123.6° | 56.0° |
| C14 | C11 | H14 | H15 | 116.1° | 119.3° |
| C11 | C14 | H17 | H18 | 116.6° | 120.6° |
| C05 | C04 | C14 | C12 | 132.5° | 119.7° |
| C05 | C04 | C14 | H6 | 113.5° | 119.7° |
| C05 | C04 | C12 | H6 | 113.5° | 120.6° |
| C05 | C04 | C12 | C10 | 128.6° | 120.6° |
| C05 | C04 | C12 | C03 | 50.3° | 58.6° |
| C04 | C05 | H7 | H8 | 116.4° | 119.0° |
| C04 | C05 | C13 | H16 | 171.9° | 173.7° |
| C05 | C04 | C14 | H17 | 131.2° | 176.6° |
| C05 | C04 | C14 | H18 | 111.0° | 56.1° |
| C14 | C04 | C12 | H6 | 113.9° | 120.6° |
| C14 | C04 | C12 | C10 | 98.8° | 120.6° |
| C14 | C04 | C12 | C03 | 82.3° | 60.2° |
| C14 | C04 | C05 | H7 | 156.1° | 61.5° |
| C14 | C04 | C05 | H8 | 86.2° | 179.5° |
| C04 | C14 | C11 | H14 | 81.5° | 177.4° |
| C04 | C14 | C11 | H15 | 160.9° | 58.2° |
| C04 | C14 | H17 | H18 | 116.7° | 120.4° |
| C04 | C12 | C10 | F02 | 0.8° | 0.5° |
| C04 | C12 | C10 | C03 | 179.0° | 179.2° |
| C04 | C12 | C10 | C09 | 179.5° | 180.0° |
| C04 | C12 | C03 | C01 | 179.5° | 179.7° |
| C04 | C12 | C03 | H5 | 0.5° | 0.3° |
| C12 | C04 | C05 | H7 | 71.0° | 58.2° |
| C12 | C04 | C05 | H8 | 46.7° | 60.9° |
| C12 | C04 | C14 | H17 | 1.4° | 56.9° |
| C12 | C04 | C14 | H18 | 116.5° | 63.6° |
| F02 | C10 | C12 | C09 | 179.8° | 179.5° |
| F02 | C10 | C12 | C03 | 179.7° | 179.7° |
| F02 | C10 | C09 | F01 | 0.1° | 0.0° |
| F02 | C10 | C09 | C02 | 179.9° | 180.0° |
| C10 | C12 | C03 | C01 | 0.5° | 0.6° |
| C12 | C10 | C09 | F01 | 179.8° | 179.4° |
| C12 | C10 | C09 | C02 | 0.2° | 0.5° |
| C10 | C12 | C03 | H5 | 179.4° | 179.5° |
| C10 | C12 | C04 | H6 | 15.1° | 0.0° |
| C03 | C12 | C10 | C09 | 0.5° | 0.8° |
| C12 | C03 | C01 | H5 | 180.0° | 179.9° |
| C12 | C03 | C01 | C02 | 0.2° | 0.0° |
| C12 | C03 | C01 | F | 179.7° | 179.7° |
| C03 | C12 | C04 | H6 | 163.8° | 179.2° |
| C10 | C09 | F01 | C02 | 180.0° | 179.9° |
| C10 | C09 | C02 | C01 | 0.1° | 0.1° |
| C10 | C09 | C02 | O01 | 179.9° | 180.0° |
| C03 | C01 | C02 | C09 | 0.1° | 0.3° |
| C03 | C01 | C02 | F | 180.0° | 179.7° |
| C03 | C01 | C02 | O01 | 180.0° | 179.8° |
| F01 | C09 | C02 | C01 | 179.8° | 180.0° |
| F01 | C09 | C02 | O01 | 0.1° | 0.1° |
| C09 | C02 | C01 | O01 | 179.9° | 179.9° |
| C09 | C02 | C01 | F | 179.9° | 180.0° |
| C09 | C02 | O01 | H13 | 180.0° | 90.1° |
| C02 | C01 | C03 | H5 | 179.7° | 180.0° |
| C01 | C02 | O01 | H13 | 0.1° | 90.0° |
| F | C01 | C02 | O01 | 0.0° | 0.1° |
| F | C01 | C03 | H5 | 0.3° | 0.3° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H4 | O | C15 | H19 | 61.6° | 60.1° |
| H6 | C04 | C05 | H7 | 42.6° | 178.8° |
| H6 | C04 | C05 | H8 | 160.3° | 59.7° |
| H6 | C04 | C14 | H17 | 115.3° | 63.7° |
| H6 | C04 | C14 | H18 | 2.5° | 175.8° |
| H7 | C05 | C13 | H16 | 67.0° | 53.3° |
| H8 | C05 | C13 | H16 | 50.7° | 65.8° |
| H9 | C06 | C08 | H11 | 14.0° | 145.3° |
| H9 | C06 | C08 | H12 | 134.9° | 23.8° |
| H9 | C06 | C13 | H16 | 147.7° | 165.4° |
| H10 | C06 | C08 | H11 | 106.9° | 22.4° |
| H10 | C06 | C08 | H12 | 13.9° | 99.1° |
| H10 | C06 | C13 | H16 | 26.8° | 42.5° |
| H11 | C08 | C15 | H19 | 1.3° | 119.8° |
| H12 | C08 | C15 | H19 | 122.3° | 1.7° |
| H14 | C11 | C14 | H17 | 39.6° | 57.7° |
| H14 | C11 | C14 | H18 | 157.4° | 62.9° |
| H15 | C11 | C14 | H17 | 78.0° | 61.5° |
| H15 | C11 | C14 | H18 | 39.8° | 177.9° |
