5CE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C06 | doub | 1.38Å | 1.34Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.34Å | Aromatic |
| O02 | C02 | sing | 1.36Å | 1.36Å | |
| C06 | C05 | sing | 1.38Å | 1.35Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.34Å | Aromatic |
| C16 | C10 | sing | 1.53Å | 1.55Å | |
| C12 | C07 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C05 | C07 | sing | 1.51Å | 1.54Å | |
| C05 | C04 | doub | 1.38Å | 1.36Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.35Å | Aromatic |
| C08 | C07 | sing | 1.53Å | 1.55Å | |
| C08 | C09 | sing | 1.51Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | C09 | sing | 1.54Å | 1.54Å | |
| C10 | C15 | sing | 1.55Å | 1.53Å | |
| C04 | C17 | sing | 1.51Å | 1.53Å | |
| C09 | C13 | sing | 1.54Å | 1.54Å | |
| O01 | C15 | sing | 1.43Å | 1.41Å | |
| C15 | C14 | sing | 1.54Å | 1.53Å | |
| C17 | F03 | sing | 1.40Å | 1.33Å | |
| C17 | F01 | sing | 1.40Å | 1.32Å | |
| C17 | F02 | sing | 1.40Å | 1.32Å | |
| C13 | C14 | sing | 1.55Å | 1.54Å | |
| 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 | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| O01 | H20 | sing | 0.97Å | 0.95Å | |
| O02 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C01 | C02 | 120.3° | 120.0° |
| C01 | C06 | C05 | 123.1° | 120.0° |
| C06 | C01 | H1 | 119.8° | 120.0° |
| C01 | C06 | H3 | 118.4° | 120.0° |
| C01 | C02 | O02 | 122.2° | 120.1° |
| C01 | C02 | C03 | 116.7° | 119.9° |
| C02 | C01 | H1 | 119.8° | 120.1° |
| O02 | C02 | C03 | 121.1° | 120.1° |
| C02 | O02 | H21 | 109.5° | 114.0° |
| C06 | C05 | C07 | 119.8° | 120.0° |
| C06 | C05 | C04 | 116.9° | 120.1° |
| C05 | C06 | H3 | 118.5° | 119.9° |
| C02 | C03 | C04 | 124.0° | 120.0° |
| C02 | C03 | H2 | 118.0° | 120.0° |
| C16 | C10 | C11 | 108.1° | 111.8° |
| C16 | C10 | C09 | 110.2° | 111.9° |
| C16 | C10 | C15 | 110.8° | 112.4° |
| C10 | C16 | H17 | 109.5° | 109.5° |
| C10 | C16 | H18 | 109.5° | 109.5° |
| C10 | C16 | H19 | 109.5° | 109.5° |
| C07 | C12 | C11 | 111.9° | 108.5° |
| C12 | C07 | C05 | 112.5° | 109.7° |
| C12 | C07 | C08 | 107.0° | 108.3° |
| C12 | C07 | H4 | 105.4° | 109.7° |
| C07 | C12 | H10 | 108.9° | 109.7° |
| C07 | C12 | H11 | 108.9° | 109.6° |
| C12 | C11 | C10 | 114.6° | 110.9° |
| C12 | C11 | H8 | 108.2° | 109.2° |
| C12 | C11 | H9 | 108.2° | 109.1° |
| C11 | C12 | H10 | 108.9° | 109.6° |
| C11 | C12 | H11 | 108.8° | 109.6° |
| C07 | C05 | C04 | 123.4° | 119.9° |
| C05 | C07 | C08 | 120.1° | 109.7° |
| C05 | C07 | H4 | 105.4° | 109.7° |
| C05 | C04 | C03 | 119.0° | 120.1° |
| C05 | C04 | C17 | 126.3° | 120.0° |
| C03 | C04 | C17 | 114.8° | 120.0° |
| C04 | C03 | H2 | 118.0° | 120.0° |
| C07 | C08 | C09 | 116.7° | 111.5° |
| C08 | C07 | H4 | 105.3° | 109.7° |
| C07 | C08 | H5 | 107.7° | 109.1° |
| C07 | C08 | H6 | 107.6° | 109.1° |
| C08 | C09 | C10 | 114.6° | 113.5° |
| C08 | C09 | C13 | 110.7° | 112.6° |
| C09 | C08 | H5 | 107.6° | 109.1° |
| C09 | C08 | H6 | 107.6° | 109.1° |
| C08 | C09 | H7 | 109.0° | 109.2° |
| C11 | C10 | C09 | 112.3° | 110.8° |
| C11 | C10 | C15 | 113.8° | 106.6° |
| C10 | C11 | H8 | 108.2° | 109.2° |
| C10 | C11 | H9 | 108.2° | 109.2° |
| C09 | C10 | C15 | 101.5° | 103.0° |
| C10 | C09 | C13 | 104.1° | 103.5° |
| C10 | C09 | H7 | 109.1° | 108.6° |
| C10 | C15 | O01 | 112.4° | 110.1° |
| C10 | C15 | C14 | 105.2° | 106.3° |
| C10 | C15 | H16 | 108.5° | 110.1° |
| C04 | C17 | F03 | 111.9° | 109.5° |
| C04 | C17 | F01 | 115.8° | 109.4° |
| C04 | C17 | F02 | 109.0° | 109.5° |
| C09 | C13 | C14 | 106.4° | 103.5° |
| C13 | C09 | H7 | 109.1° | 109.2° |
| C09 | C13 | H12 | 110.2° | 110.7° |
| C09 | C13 | H13 | 110.3° | 110.6° |
| O01 | C15 | C14 | 111.5° | 110.1° |
| O01 | C15 | H16 | 110.3° | 110.1° |
| C15 | O01 | H20 | 109.5° | 114.1° |
| C15 | C14 | C13 | 105.5° | 106.5° |
| C15 | C14 | H14 | 110.4° | 110.0° |
| C15 | C14 | H15 | 110.4° | 110.1° |
| C14 | C15 | H16 | 108.6° | 110.1° |
| F03 | C17 | F01 | 105.7° | 109.5° |
| F03 | C17 | F02 | 106.6° | 109.5° |
| F01 | C17 | F02 | 107.4° | 109.5° |
| C14 | C13 | H12 | 110.2° | 110.7° |
| C14 | C13 | H13 | 110.2° | 110.6° |
| C13 | C14 | H14 | 110.5° | 110.0° |
| C13 | C14 | H15 | 110.4° | 110.1° |
| H5 | C08 | H6 | 109.5° | 109.0° |
| 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° | 110.1° |
| H17 | C16 | H18 | 109.5° | 109.4° |
| H17 | C16 | H19 | 109.4° | 109.4° |
| H18 | C16 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C01 | C02 | H1 | 180.0° | 179.7° |
| C06 | C01 | C02 | O02 | 180.0° | 180.0° |
| C01 | C06 | C05 | H3 | 180.0° | 179.9° |
| C06 | C01 | C02 | C03 | 0.0° | 0.1° |
| C01 | C06 | C05 | C07 | 179.9° | 180.0° |
| C01 | C06 | C05 | C04 | 0.0° | 0.0° |
| C01 | C02 | O02 | C03 | 180.0° | 179.9° |
| C02 | C01 | C06 | C05 | 0.1° | 0.1° |
| C01 | C02 | C03 | C04 | 0.2° | 0.1° |
| C01 | C02 | C03 | H2 | 179.8° | 180.0° |
| C02 | C01 | C06 | H3 | 179.9° | 180.0° |
| C01 | C02 | O02 | H21 | 180.0° | 90.0° |
| O02 | C02 | C03 | C04 | 179.8° | 180.0° |
| O02 | C02 | C01 | H1 | 0.0° | 0.4° |
| O02 | C02 | C03 | H2 | 0.2° | 0.1° |
| C06 | C05 | C07 | C12 | 72.5° | 59.4° |
| C06 | C05 | C07 | C04 | 179.9° | 180.0° |
| C06 | C05 | C04 | C03 | 0.2° | 0.1° |
| C06 | C05 | C07 | C08 | 54.9° | 59.4° |
| C06 | C05 | C04 | C17 | 179.9° | 180.0° |
| C05 | C06 | C01 | H1 | 179.9° | 179.7° |
| C06 | C05 | C07 | H4 | 173.2° | 180.0° |
| C02 | C03 | C04 | C05 | 0.3° | 0.1° |
| C02 | C03 | C04 | H2 | 180.0° | 179.9° |
| C02 | C03 | C04 | C17 | 179.9° | 180.0° |
| C03 | C02 | C01 | H1 | 180.0° | 179.8° |
| C03 | C02 | O02 | H21 | 0.0° | 90.1° |
| C16 | C10 | C11 | C12 | 75.8° | 71.6° |
| C16 | C10 | C09 | C08 | 82.4° | 76.4° |
| C16 | C10 | C11 | C09 | 121.9° | 125.5° |
| C16 | C10 | C11 | C15 | 123.5° | 123.2° |
| C16 | C10 | C09 | C15 | 117.5° | 120.9° |
| C16 | C10 | C09 | C13 | 156.5° | 161.3° |
| C16 | C10 | C15 | O01 | 35.8° | 27.2° |
| C16 | C10 | C15 | C14 | 157.4° | 146.4° |
| C16 | C10 | C09 | H7 | 40.2° | 45.3° |
| C16 | C10 | C11 | H8 | 163.5° | 48.8° |
| C16 | C10 | C11 | H9 | 45.0° | 168.1° |
| C16 | C10 | C15 | H16 | 86.5° | 94.4° |
| C10 | C16 | H17 | H18 | 120.0° | 120.0° |
| C10 | C16 | H17 | H19 | 120.0° | 120.0° |
| C10 | C16 | H18 | H19 | 120.0° | 120.0° |
| C07 | C12 | C11 | H10 | 120.4° | 119.8° |
| C07 | C12 | C11 | H11 | 120.4° | 119.7° |
| C12 | C07 | C05 | C08 | 127.3° | 118.8° |
| C12 | C07 | C05 | H4 | 114.3° | 120.6° |
| C12 | C07 | C05 | C04 | 107.4° | 120.6° |
| C12 | C07 | C08 | H4 | 111.8° | 119.7° |
| C12 | C07 | C08 | C09 | 52.6° | 59.0° |
| C07 | C12 | C11 | C10 | 58.3° | 62.1° |
| C12 | C07 | C08 | H5 | 68.4° | 61.5° |
| C12 | C07 | C08 | H6 | 173.7° | 179.5° |
| C07 | C12 | C11 | H8 | 62.5° | 177.5° |
| C07 | C12 | C11 | H9 | 179.0° | 58.2° |
| C07 | C12 | H10 | H11 | 118.9° | 120.5° |
| C11 | C12 | C07 | C05 | 167.8° | 176.7° |
| C11 | C12 | C07 | C08 | 58.2° | 63.6° |
| C12 | C11 | C10 | H8 | 120.7° | 120.4° |
| C12 | C11 | C10 | H9 | 120.8° | 120.3° |
| C12 | C11 | C10 | C09 | 46.1° | 53.9° |
| C12 | C11 | C10 | C15 | 160.7° | 165.2° |
| C11 | C12 | C07 | H4 | 53.5° | 56.1° |
| C12 | C11 | H8 | H9 | 117.7° | 119.2° |
| C11 | C12 | H10 | H11 | 118.9° | 120.4° |
| C07 | C05 | C04 | C03 | 179.9° | 179.9° |
| C05 | C07 | C08 | H4 | 118.4° | 120.6° |
| C05 | C07 | C08 | C09 | 177.6° | 178.7° |
| C07 | C05 | C04 | C17 | 0.2° | 0.0° |
| C07 | C05 | C06 | H3 | 0.1° | 0.0° |
| C05 | C07 | C08 | H5 | 61.4° | 58.2° |
| C05 | C07 | C08 | H6 | 56.5° | 60.8° |
| C05 | C07 | C12 | H10 | 47.4° | 57.0° |
| C05 | C07 | C12 | H11 | 71.9° | 63.7° |
| C05 | C04 | C03 | C17 | 179.8° | 179.9° |
| C04 | C05 | C07 | C08 | 125.2° | 120.6° |
| C05 | C04 | C17 | F03 | 53.3° | 180.0° |
| C05 | C04 | C17 | F01 | 174.6° | 60.0° |
| C05 | C04 | C17 | F02 | 64.2° | 59.9° |
| C05 | C04 | C03 | H2 | 179.7° | 180.0° |
| C04 | C05 | C06 | H3 | 180.0° | 180.0° |
| C04 | C05 | C07 | H4 | 6.9° | 0.0° |
| C03 | C04 | C17 | F03 | 126.9° | 0.0° |
| C03 | C04 | C17 | F01 | 5.7° | 120.0° |
| C03 | C04 | C17 | F02 | 115.5° | 120.0° |
| C07 | C08 | C09 | H5 | 121.1° | 120.5° |
| C07 | C08 | C09 | H6 | 121.1° | 120.5° |
| C07 | C08 | C09 | C10 | 44.2° | 52.4° |
| C07 | C08 | C09 | C13 | 73.2° | 64.8° |
| C07 | C08 | H5 | H6 | 116.7° | 119.0° |
| C07 | C08 | C09 | H7 | 166.8° | 173.8° |
| C08 | C07 | C12 | H10 | 178.6° | 176.7° |
| C08 | C07 | C12 | H11 | 62.1° | 56.0° |
| C08 | C09 | C10 | C11 | 38.3° | 49.1° |
| C08 | C09 | C10 | C13 | 121.1° | 122.4° |
| C08 | C09 | C10 | H7 | 122.6° | 121.7° |
| C08 | C09 | C10 | C15 | 160.2° | 162.7° |
| C08 | C09 | C13 | H7 | 120.0° | 121.5° |
| C08 | C09 | C13 | C14 | 147.4° | 162.4° |
| C09 | C08 | C07 | H4 | 59.1° | 60.7° |
| C09 | C08 | H5 | H6 | 116.7° | 119.0° |
| C08 | C09 | C13 | H12 | 93.1° | 79.1° |
| C08 | C09 | C13 | H13 | 27.9° | 43.9° |
| C11 | C10 | C09 | C15 | 121.9° | 113.7° |
| C11 | C10 | C09 | C13 | 82.8° | 73.3° |
| C11 | C10 | C15 | O01 | 157.9° | 150.0° |
| C11 | C10 | C15 | C14 | 80.5° | 90.8° |
| C11 | C10 | C09 | H7 | 160.8° | 170.8° |
| C10 | C11 | H8 | H9 | 117.7° | 119.3° |
| C10 | C11 | C12 | H10 | 178.6° | 178.1° |
| C10 | C11 | C12 | H11 | 62.1° | 57.6° |
| C11 | C10 | C15 | H16 | 35.6° | 28.4° |
| C11 | C10 | C16 | H17 | 180.0° | 60.7° |
| C11 | C10 | C16 | H18 | 60.0° | 179.3° |
| C11 | C10 | C16 | H19 | 60.0° | 59.2° |
| C10 | C09 | C13 | H7 | 116.3° | 115.6° |
| C09 | C10 | C15 | O01 | 81.2° | 93.4° |
| C09 | C10 | C15 | C14 | 40.3° | 25.8° |
| C10 | C09 | C13 | C14 | 23.7° | 39.4° |
| C10 | C09 | C08 | H5 | 76.8° | 68.1° |
| C10 | C09 | C08 | H6 | 165.3° | 172.9° |
| C09 | C10 | C11 | H8 | 74.7° | 174.3° |
| C09 | C10 | C11 | H9 | 166.8° | 66.4° |
| C10 | C09 | C13 | H12 | 143.2° | 157.9° |
| C10 | C09 | C13 | H13 | 95.8° | 79.1° |
| C09 | C10 | C15 | H16 | 156.5° | 145.1° |
| C09 | C10 | C16 | H17 | 56.9° | 64.2° |
| C09 | C10 | C16 | H18 | 176.9° | 55.8° |
| C09 | C10 | C16 | H19 | 63.1° | 175.9° |
| C15 | C10 | C09 | C13 | 39.0° | 40.3° |
| C10 | C15 | O01 | C14 | 117.9° | 116.9° |
| C10 | C15 | O01 | H16 | 121.3° | 121.6° |
| C10 | C15 | C14 | H16 | 116.1° | 119.3° |
| C10 | C15 | C14 | C13 | 26.0° | 1.8° |
| C15 | C10 | C09 | H7 | 77.3° | 75.6° |
| C15 | C10 | C11 | H8 | 39.9° | 74.4° |
| C15 | C10 | C11 | H9 | 78.6° | 44.9° |
| C10 | C15 | C14 | H14 | 93.4° | 121.0° |
| C10 | C15 | C14 | H15 | 145.4° | 117.5° |
| C15 | C10 | C16 | H17 | 54.7° | 179.4° |
| C15 | C10 | C16 | H18 | 65.3° | 59.5° |
| C15 | C10 | C16 | H19 | 174.7° | 60.6° |
| C10 | C15 | O01 | H20 | 180.0° | 180.0° |
| C04 | C17 | F03 | F01 | 126.9° | 120.0° |
| C04 | C17 | F03 | F02 | 119.0° | 120.0° |
| C04 | C17 | F01 | F02 | 122.0° | 120.0° |
| C17 | C04 | C03 | H2 | 0.1° | 0.0° |
| C09 | C13 | C14 | C15 | 1.2° | 23.0° |
| C09 | C13 | C14 | H12 | 119.5° | 118.6° |
| C09 | C13 | C14 | H13 | 119.5° | 118.5° |
| C13 | C09 | C08 | H5 | 165.8° | 174.7° |
| C13 | C09 | C08 | H6 | 47.9° | 55.7° |
| C09 | C13 | H12 | H13 | 121.4° | 123.0° |
| C09 | C13 | C14 | H14 | 118.2° | 96.2° |
| C09 | C13 | C14 | H15 | 120.6° | 142.3° |
| O01 | C15 | C14 | H16 | 121.8° | 121.5° |
| O01 | C15 | C14 | C13 | 96.1° | 117.4° |
| O01 | C15 | C14 | H14 | 144.5° | 1.8° |
| O01 | C15 | C14 | H15 | 23.2° | 123.2° |
| C15 | C14 | C13 | H14 | 119.4° | 119.3° |
| C15 | C14 | C13 | H15 | 119.4° | 119.3° |
| C15 | C14 | C13 | H12 | 118.3° | 141.6° |
| C15 | C14 | C13 | H13 | 120.7° | 95.5° |
| C15 | C14 | H14 | H15 | 121.8° | 121.5° |
| C14 | C15 | O01 | H20 | 62.1° | 63.1° |
| F03 | C17 | F01 | F02 | 113.5° | 120.0° |
| C14 | C13 | C09 | H7 | 92.6° | 76.2° |
| C14 | C13 | H12 | H13 | 121.4° | 122.9° |
| C13 | C14 | H14 | H15 | 121.8° | 121.4° |
| C13 | C14 | C15 | H16 | 142.1° | 121.0° |
| H1 | C01 | C06 | H3 | 0.1° | 0.3° |
| H4 | C07 | C08 | H5 | 179.8° | 178.7° |
| H4 | C07 | C08 | H6 | 61.9° | 59.8° |
| H4 | C07 | C12 | H10 | 66.9° | 63.6° |
| H4 | C07 | C12 | H11 | 173.8° | 175.8° |
| H5 | C08 | C09 | H7 | 45.7° | 53.2° |
| H6 | C08 | C09 | H7 | 72.1° | 65.7° |
| H7 | C09 | C13 | H12 | 26.9° | 42.4° |
| H7 | C09 | C13 | H13 | 147.9° | 165.3° |
| H8 | C11 | C12 | H10 | 57.9° | 57.7° |
| H8 | C11 | C12 | H11 | 177.2° | 62.8° |
| H9 | C11 | C12 | H10 | 60.6° | 61.6° |
| H9 | C11 | C12 | H11 | 58.7° | 177.9° |
| H12 | C13 | C14 | H14 | 122.3° | 22.3° |
| H12 | C13 | C14 | H15 | 1.1° | 99.1° |
| H13 | C13 | C14 | H14 | 1.4° | 145.3° |
| H13 | C13 | C14 | H15 | 119.9° | 23.9° |
| H14 | C14 | C15 | H16 | 22.7° | 119.7° |
| H15 | C14 | C15 | H16 | 98.6° | 1.7° |
| H16 | C15 | O01 | H20 | 58.7° | 58.4° |
| H17 | C16 | H18 | H19 | 120.0° | 120.0° |
