5J0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C15 | sing | 1.36Å | 1.33Å | |
| C14 | C15 | doub | 1.39Å | 1.32Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.32Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.32Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.34Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.32Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.33Å | Aromatic |
| C12 | C10 | sing | 1.48Å | 1.36Å | |
| O02 | C19 | sing | 1.36Å | 1.33Å | |
| C18 | C19 | doub | 1.39Å | 1.32Å | Aromatic |
| C18 | C11 | sing | 1.39Å | 1.33Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.30Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.35Å | |
| C10 | C09 | doub | 1.34Å | 1.36Å | |
| C11 | C22 | doub | 1.39Å | 1.32Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.32Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.32Å | Aromatic |
| C09 | C04 | sing | 1.52Å | 1.50Å | |
| C09 | C08 | sing | 1.52Å | 1.51Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C04 | C03 | sing | 1.53Å | 1.52Å | |
| C05 | C06 | sing | 1.52Å | 1.51Å | |
| C06 | C07 | sing | 1.52Å | 1.52Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C08 | C01 | sing | 1.53Å | 1.51Å | |
| C03 | C02 | sing | 1.52Å | 1.52Å | |
| C01 | C02 | sing | 1.52Å | 1.52Å | |
| C01 | H1 | sing | 1.10Å | 1.10Å | |
| C01 | H2 | sing | 1.10Å | 1.10Å | |
| C02 | H3 | sing | 1.08Å | 1.10Å | |
| C02 | H4 | sing | 1.11Å | 1.10Å | |
| C03 | H5 | sing | 1.10Å | 1.10Å | |
| C03 | H6 | sing | 1.10Å | 1.10Å | |
| C04 | H7 | sing | 1.10Å | 1.10Å | |
| C05 | H8 | sing | 1.10Å | 1.10Å | |
| C05 | H9 | sing | 1.10Å | 1.10Å | |
| C06 | H10 | sing | 1.08Å | 1.10Å | |
| C06 | H11 | sing | 1.11Å | 1.10Å | |
| C07 | H12 | sing | 1.10Å | 1.10Å | |
| C07 | H13 | sing | 1.10Å | 1.10Å | |
| C08 | H14 | sing | 1.10Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| O01 | H23 | sing | 0.97Å | 0.95Å | |
| O02 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C15 | C14 | 122.3° | 119.9° |
| O01 | C15 | C16 | 121.2° | 119.9° |
| C15 | O01 | H23 | 109.5° | 114.0° |
| C15 | C14 | C13 | 121.6° | 120.0° |
| C14 | C15 | C16 | 116.4° | 120.2° |
| C15 | C14 | H16 | 119.2° | 120.0° |
| C14 | C13 | C12 | 123.1° | 120.0° |
| C14 | C13 | H15 | 118.4° | 120.0° |
| C13 | C14 | H16 | 119.2° | 120.0° |
| C15 | C16 | C17 | 121.7° | 120.1° |
| C15 | C16 | H17 | 119.1° | 120.0° |
| C13 | C12 | C17 | 114.1° | 119.9° |
| C13 | C12 | C10 | 120.5° | 120.1° |
| C12 | C13 | H15 | 118.4° | 120.0° |
| C16 | C17 | C12 | 123.0° | 119.9° |
| C17 | C16 | H17 | 119.2° | 119.9° |
| C16 | C17 | H18 | 118.4° | 120.1° |
| C17 | C12 | C10 | 125.4° | 120.0° |
| C12 | C17 | H18 | 118.5° | 120.0° |
| C12 | C10 | C11 | 114.2° | 120.1° |
| C12 | C10 | C09 | 124.8° | 120.0° |
| O02 | C19 | C18 | 121.6° | 120.0° |
| O02 | C19 | C20 | 119.2° | 120.0° |
| C19 | O02 | H24 | 109.5° | 114.0° |
| C19 | C18 | C11 | 124.5° | 119.8° |
| C18 | C19 | C20 | 119.2° | 120.0° |
| C19 | C18 | H19 | 117.7° | 120.1° |
| C18 | C11 | C10 | 122.6° | 120.0° |
| C18 | C11 | C22 | 114.0° | 119.8° |
| C11 | C18 | H19 | 117.8° | 120.1° |
| C19 | C20 | C21 | 118.8° | 120.2° |
| C19 | C20 | H20 | 120.6° | 119.9° |
| C11 | C10 | C09 | 120.6° | 120.0° |
| C10 | C11 | C22 | 123.3° | 120.2° |
| C10 | C09 | C04 | 127.5° | 123.1° |
| C10 | C09 | C08 | 126.1° | 123.1° |
| C11 | C22 | C21 | 122.9° | 120.0° |
| C11 | C22 | H22 | 118.6° | 120.0° |
| C20 | C21 | C22 | 120.5° | 120.2° |
| C21 | C20 | H20 | 120.6° | 119.9° |
| C20 | C21 | H21 | 119.8° | 119.9° |
| C22 | C21 | H21 | 119.7° | 120.0° |
| C21 | C22 | H22 | 118.5° | 120.0° |
| C04 | C09 | C08 | 106.4° | 113.8° |
| C09 | C04 | C05 | 109.3° | 107.9° |
| C09 | C04 | C03 | 111.8° | 107.8° |
| C09 | C04 | H7 | 107.5° | 109.5° |
| C09 | C08 | C07 | 113.9° | 107.7° |
| C09 | C08 | C01 | 107.2° | 107.9° |
| C09 | C08 | H14 | 107.4° | 109.5° |
| C05 | C04 | C03 | 113.4° | 111.7° |
| C04 | C05 | C06 | 116.5° | 112.8° |
| C05 | C04 | H7 | 107.2° | 110.0° |
| C04 | C05 | H8 | 107.7° | 109.2° |
| C04 | C05 | H9 | 107.7° | 109.2° |
| C04 | C03 | C02 | 115.2° | 112.7° |
| C04 | C03 | H5 | 108.0° | 109.2° |
| C04 | C03 | H6 | 108.0° | 109.2° |
| C03 | C04 | H7 | 107.3° | 109.9° |
| C05 | C06 | C07 | 112.2° | 113.5° |
| C06 | C05 | H8 | 107.7° | 109.1° |
| C06 | C05 | H9 | 107.7° | 109.1° |
| C05 | C06 | H10 | 108.8° | 112.2° |
| C05 | C06 | H11 | 108.8° | 106.7° |
| C06 | C07 | C08 | 116.8° | 112.7° |
| C07 | C06 | H10 | 108.8° | 112.1° |
| C07 | C06 | H11 | 108.8° | 106.7° |
| C06 | C07 | H12 | 107.6° | 109.1° |
| C06 | C07 | H13 | 107.6° | 109.1° |
| C07 | C08 | C01 | 113.4° | 111.7° |
| C08 | C07 | H12 | 107.6° | 109.2° |
| C08 | C07 | H13 | 107.6° | 109.2° |
| C07 | C08 | H14 | 107.2° | 109.9° |
| C08 | C01 | C02 | 114.0° | 112.8° |
| C08 | C01 | H1 | 108.3° | 109.1° |
| C08 | C01 | H2 | 108.3° | 109.1° |
| C01 | C08 | H14 | 107.5° | 110.0° |
| C03 | C02 | C01 | 111.1° | 113.5° |
| C03 | C02 | H3 | 109.1° | 112.1° |
| C03 | C02 | H4 | 109.1° | 106.6° |
| C02 | C03 | H5 | 108.0° | 109.1° |
| C02 | C03 | H6 | 108.0° | 109.1° |
| C02 | C01 | H1 | 108.4° | 109.1° |
| C02 | C01 | H2 | 108.3° | 109.1° |
| C01 | C02 | H3 | 109.1° | 112.2° |
| C01 | C02 | H4 | 109.0° | 106.7° |
| H1 | C01 | H2 | 109.5° | 107.5° |
| H3 | C02 | H4 | 109.5° | 105.0° |
| H5 | C03 | H6 | 109.5° | 107.5° |
| H8 | C05 | H9 | 109.4° | 107.4° |
| H10 | C06 | H11 | 109.5° | 105.0° |
| H12 | C07 | H13 | 109.4° | 107.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C15 | C14 | C16 | 178.6° | 180.0° |
| O01 | C15 | C14 | C13 | 179.9° | 180.0° |
| O01 | C15 | C16 | C17 | 179.4° | 180.0° |
| O01 | C15 | C14 | H16 | 0.1° | 0.0° |
| O01 | C15 | C16 | H17 | 0.6° | 0.0° |
| C15 | C14 | C13 | H16 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.6° | 0.0° |
| C14 | C15 | C16 | C17 | 1.9° | 0.1° |
| C15 | C14 | C13 | H15 | 179.4° | 180.0° |
| C14 | C15 | C16 | H17 | 178.1° | 180.0° |
| C14 | C15 | O01 | H23 | 180.0° | 90.0° |
| C13 | C14 | C15 | C16 | 1.3° | 0.1° |
| C14 | C13 | C12 | H15 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 0.5° | 0.0° |
| C14 | C13 | C12 | C10 | 179.3° | 179.8° |
| C15 | C16 | C17 | H17 | 180.0° | 179.9° |
| C15 | C16 | C17 | C12 | 2.0° | 0.1° |
| C16 | C15 | C14 | H16 | 178.7° | 179.9° |
| C15 | C16 | C17 | H18 | 178.0° | 179.7° |
| C16 | C15 | O01 | H23 | 1.4° | 90.1° |
| C13 | C12 | C17 | C16 | 1.1° | 0.0° |
| C13 | C12 | C17 | C10 | 178.7° | 179.8° |
| C13 | C12 | C10 | C11 | 40.8° | 115.2° |
| C13 | C12 | C10 | C09 | 146.4° | 64.7° |
| C12 | C13 | C14 | H16 | 179.4° | 180.0° |
| C13 | C12 | C17 | H18 | 178.9° | 179.8° |
| C16 | C17 | C12 | H18 | 180.0° | 179.8° |
| C16 | C17 | C12 | C10 | 179.9° | 179.8° |
| C17 | C12 | C10 | C11 | 137.8° | 65.1° |
| C17 | C12 | C10 | C09 | 35.0° | 115.0° |
| C17 | C12 | C13 | H15 | 179.5° | 180.0° |
| C12 | C17 | C16 | H17 | 178.0° | 180.0° |
| C12 | C10 | C11 | C18 | 113.6° | 65.3° |
| C12 | C10 | C11 | C09 | 173.1° | 179.9° |
| C12 | C10 | C11 | C22 | 67.0° | 114.9° |
| C12 | C10 | C09 | C04 | 10.0° | 0.0° |
| C12 | C10 | C09 | C08 | 172.8° | 180.0° |
| C10 | C12 | C13 | H15 | 0.7° | 0.3° |
| C10 | C12 | C17 | H18 | 0.1° | 0.0° |
| O02 | C19 | C18 | C20 | 179.2° | 180.0° |
| O02 | C19 | C18 | C11 | 179.7° | 180.0° |
| O02 | C19 | C20 | C21 | 179.1° | 180.0° |
| O02 | C19 | C18 | H19 | 0.3° | 0.1° |
| O02 | C19 | C20 | H20 | 0.9° | 0.0° |
| C19 | C18 | C11 | H19 | 180.0° | 180.0° |
| C19 | C18 | C11 | C10 | 179.9° | 180.0° |
| C19 | C18 | C11 | C22 | 0.6° | 0.3° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C18 | C19 | O02 | H24 | 180.0° | 90.0° |
| C11 | C18 | C19 | C20 | 0.5° | 0.0° |
| C18 | C11 | C10 | C22 | 179.4° | 179.8° |
| C18 | C11 | C10 | C09 | 73.3° | 114.8° |
| C18 | C11 | C22 | C21 | 0.1° | 0.5° |
| C18 | C11 | C22 | H22 | 179.9° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.6° | 0.3° |
| C20 | C19 | C18 | H19 | 179.5° | 180.0° |
| C19 | C20 | C21 | H21 | 179.4° | 179.9° |
| C20 | C19 | O02 | H24 | 0.8° | 90.0° |
| C10 | C11 | C22 | C21 | 179.6° | 179.7° |
| C11 | C10 | C09 | C04 | 177.6° | 180.0° |
| C11 | C10 | C09 | C08 | 0.4° | 0.1° |
| C10 | C11 | C18 | H19 | 0.1° | 0.0° |
| C10 | C11 | C22 | H22 | 0.4° | 0.0° |
| C09 | C10 | C11 | C22 | 106.2° | 65.0° |
| C10 | C09 | C04 | C08 | 177.7° | 179.9° |
| C10 | C09 | C04 | C05 | 113.3° | 119.8° |
| C10 | C09 | C04 | C03 | 120.2° | 119.4° |
| C10 | C09 | C08 | C07 | 118.8° | 119.6° |
| C10 | C09 | C08 | C01 | 115.0° | 119.6° |
| C10 | C09 | C04 | H7 | 2.7° | 0.1° |
| C10 | C09 | C08 | H14 | 0.3° | 0.1° |
| C11 | C22 | C21 | C20 | 0.5° | 0.5° |
| C11 | C22 | C21 | H22 | 180.0° | 179.7° |
| C22 | C11 | C18 | H19 | 179.4° | 179.8° |
| C11 | C22 | C21 | H21 | 179.6° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 179.8° |
| C20 | C21 | C22 | H22 | 179.5° | 179.7° |
| C22 | C21 | C20 | H20 | 179.4° | 179.7° |
| C09 | C04 | C05 | C03 | 125.5° | 118.3° |
| C09 | C04 | C05 | H7 | 116.2° | 119.4° |
| C09 | C04 | C03 | H7 | 117.6° | 119.3° |
| C09 | C04 | C05 | C06 | 57.4° | 53.1° |
| C04 | C09 | C08 | C07 | 58.9° | 60.5° |
| C04 | C09 | C08 | C01 | 67.3° | 60.3° |
| C09 | C04 | C03 | C02 | 49.3° | 53.5° |
| C09 | C04 | C03 | H5 | 71.6° | 174.9° |
| C09 | C04 | C03 | H6 | 170.1° | 67.8° |
| C09 | C04 | C05 | H8 | 178.5° | 174.6° |
| C09 | C04 | C05 | H9 | 63.6° | 68.3° |
| C04 | C09 | C08 | H14 | 177.4° | 180.0° |
| C08 | C09 | C04 | C05 | 64.3° | 60.3° |
| C08 | C09 | C04 | C03 | 62.2° | 60.5° |
| C09 | C08 | C07 | C06 | 43.6° | 53.5° |
| C09 | C08 | C07 | C01 | 122.9° | 118.3° |
| C09 | C08 | C07 | H14 | 118.7° | 119.3° |
| C09 | C08 | C01 | H14 | 115.2° | 119.4° |
| C09 | C08 | C01 | C02 | 61.7° | 53.1° |
| C09 | C08 | C01 | H1 | 177.6° | 68.3° |
| C09 | C08 | C01 | H2 | 58.9° | 174.5° |
| C08 | C09 | C04 | H7 | 179.7° | 180.0° |
| C09 | C08 | C07 | H12 | 164.7° | 174.9° |
| C09 | C08 | C07 | H13 | 77.5° | 67.9° |
| C05 | C04 | C03 | H7 | 118.2° | 122.3° |
| C04 | C05 | C06 | H8 | 121.0° | 121.5° |
| C04 | C05 | C06 | H9 | 121.0° | 121.5° |
| C04 | C05 | C06 | C07 | 38.9° | 50.2° |
| C05 | C04 | C03 | C02 | 74.9° | 64.8° |
| C05 | C04 | C03 | H5 | 164.3° | 56.5° |
| C05 | C04 | C03 | H6 | 45.9° | 173.8° |
| C04 | C05 | H8 | H9 | 116.8° | 118.3° |
| C04 | C05 | C06 | H10 | 81.5° | 78.1° |
| C04 | C05 | C06 | H11 | 159.3° | 167.4° |
| C03 | C04 | C05 | C06 | 68.1° | 65.2° |
| C04 | C03 | C02 | H5 | 120.8° | 121.4° |
| C04 | C03 | C02 | H6 | 120.8° | 121.5° |
| C04 | C03 | C02 | C01 | 39.6° | 50.5° |
| C04 | C03 | C02 | H3 | 159.9° | 78.0° |
| C04 | C03 | C02 | H4 | 80.6° | 167.6° |
| C04 | C03 | H5 | H6 | 117.4° | 118.4° |
| C03 | C04 | C05 | H8 | 52.9° | 56.3° |
| C03 | C04 | C05 | H9 | 170.9° | 173.4° |
| C05 | C06 | C07 | H10 | 120.4° | 128.3° |
| C05 | C06 | C07 | H11 | 120.4° | 117.2° |
| C05 | C06 | C07 | C08 | 31.4° | 50.4° |
| C06 | C05 | C04 | H7 | 173.6° | 172.5° |
| C06 | C05 | H8 | H9 | 116.8° | 118.1° |
| C05 | C06 | H10 | H11 | 118.8° | 115.5° |
| C05 | C06 | C07 | H12 | 152.5° | 171.8° |
| C05 | C06 | C07 | H13 | 89.6° | 71.0° |
| C06 | C07 | C08 | H12 | 121.1° | 121.4° |
| C06 | C07 | C08 | H13 | 121.0° | 121.4° |
| C06 | C07 | C08 | C01 | 79.3° | 64.8° |
| C07 | C06 | C05 | H8 | 159.9° | 171.7° |
| C07 | C06 | C05 | H9 | 82.1° | 71.3° |
| C07 | C06 | H10 | H11 | 118.8° | 115.5° |
| C06 | C07 | H12 | H13 | 116.6° | 118.1° |
| C06 | C07 | C08 | H14 | 162.2° | 172.8° |
| C07 | C08 | C01 | H14 | 118.3° | 122.4° |
| C07 | C08 | C01 | C02 | 64.8° | 65.1° |
| C07 | C08 | C01 | H1 | 55.9° | 173.4° |
| C07 | C08 | C01 | H2 | 174.5° | 56.3° |
| C08 | C07 | C06 | H10 | 88.9° | 77.9° |
| C08 | C07 | C06 | H11 | 151.8° | 167.6° |
| C08 | C07 | H12 | H13 | 116.7° | 118.3° |
| C08 | C01 | C02 | C03 | 46.7° | 50.3° |
| C08 | C01 | C02 | H1 | 120.7° | 121.5° |
| C08 | C01 | C02 | H2 | 120.7° | 121.4° |
| C08 | C01 | H1 | H2 | 117.9° | 118.2° |
| C08 | C01 | C02 | H3 | 166.9° | 78.1° |
| C08 | C01 | C02 | H4 | 73.6° | 167.4° |
| C01 | C08 | C07 | H12 | 41.8° | 56.6° |
| C01 | C08 | C07 | H13 | 159.6° | 173.8° |
| C03 | C02 | C01 | H3 | 120.2° | 128.4° |
| C03 | C02 | C01 | H4 | 120.2° | 117.1° |
| C03 | C02 | C01 | H1 | 167.3° | 71.2° |
| C03 | C02 | C01 | H2 | 74.0° | 171.7° |
| C03 | C02 | H3 | H4 | 119.3° | 115.4° |
| C02 | C03 | H5 | H6 | 117.4° | 118.1° |
| C02 | C03 | C04 | H7 | 166.9° | 172.8° |
| C02 | C01 | H1 | H2 | 118.0° | 118.1° |
| C01 | C02 | H3 | H4 | 119.2° | 115.5° |
| C01 | C02 | C03 | H5 | 81.2° | 171.9° |
| C01 | C02 | C03 | H6 | 160.4° | 71.0° |
| C02 | C01 | C08 | H14 | 176.9° | 172.5° |
| H1 | C01 | C02 | H3 | 72.4° | 160.4° |
| H1 | C01 | C02 | H4 | 47.1° | 45.9° |
| H1 | C01 | C08 | H14 | 62.4° | 51.1° |
| H2 | C01 | C02 | H3 | 46.2° | 43.3° |
| H2 | C01 | C02 | H4 | 165.8° | 71.2° |
| H2 | C01 | C08 | H14 | 56.2° | 66.1° |
| H3 | C02 | C03 | H5 | 39.0° | 43.4° |
| H3 | C02 | C03 | H6 | 79.3° | 160.6° |
| H4 | C02 | C03 | H5 | 158.5° | 71.0° |
| H4 | C02 | C03 | H6 | 40.2° | 46.1° |
| H5 | C03 | C04 | H7 | 46.1° | 65.8° |
| H6 | C03 | C04 | H7 | 72.3° | 51.5° |
| H7 | C04 | C05 | H8 | 65.3° | 66.0° |
| H7 | C04 | C05 | H9 | 52.6° | 51.1° |
| H8 | C05 | C06 | H10 | 39.5° | 43.4° |
| H8 | C05 | C06 | H11 | 79.7° | 71.1° |
| H9 | C05 | C06 | H10 | 157.5° | 160.5° |
| H9 | C05 | C06 | H11 | 38.3° | 46.0° |
| H10 | C06 | C07 | H12 | 32.2° | 43.5° |
| H10 | C06 | C07 | H13 | 150.0° | 160.6° |
| H11 | C06 | C07 | H12 | 87.1° | 70.9° |
| H11 | C06 | C07 | H13 | 30.8° | 46.2° |
| H12 | C07 | C08 | H14 | 76.7° | 65.9° |
| H13 | C07 | C08 | H14 | 41.2° | 51.4° |
| H15 | C13 | C14 | H16 | 0.6° | 0.0° |
| H17 | C16 | C17 | H18 | 2.0° | 0.2° |
| H20 | C20 | C21 | H21 | 0.5° | 0.0° |
| H21 | C21 | C22 | H22 | 0.4° | 0.0° |
