5K8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C10 | sing | 1.36Å | 1.44Å | |
| C10 | C09 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.44Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C07 | sing | 1.40Å | 1.43Å | Aromatic |
| C07 | C06 | sing | 1.48Å | 1.54Å | |
| C06 | C05 | sing | 1.48Å | 1.58Å | |
| C06 | C14 | doub | 1.34Å | 1.45Å | |
| C05 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| C05 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.45Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.45Å | Aromatic |
| C30 | C02 | sing | 1.39Å | 1.41Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.40Å | |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C14 | C28 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C28 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.58Å | |
| O27 | C24 | doub | 1.21Å | 1.24Å | |
| O21 | C20 | sing | 1.34Å | 1.36Å | |
| O21 | C22 | sing | 1.45Å | 1.44Å | |
| C19 | C20 | sing | 1.51Å | 1.54Å | |
| C19 | C24 | sing | 1.51Å | 1.55Å | |
| C20 | O23 | doub | 1.21Å | 1.17Å | |
| C24 | O25 | sing | 1.34Å | 1.41Å | |
| O25 | C26 | sing | 1.45Å | 1.43Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| O11 | H6 | sing | 0.97Å | 0.95Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.08Å | 1.08Å | |
| C30 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C10 | C09 | 119.7° | 119.9° |
| O11 | C10 | C12 | 120.1° | 120.0° |
| C10 | O11 | H6 | 109.5° | 114.1° |
| C09 | C10 | C12 | 120.2° | 120.1° |
| C10 | C09 | C08 | 120.0° | 120.1° |
| C10 | C09 | H5 | 120.0° | 120.0° |
| C10 | C12 | C13 | 119.6° | 120.1° |
| C10 | C12 | H7 | 120.2° | 120.0° |
| C09 | C08 | C07 | 120.1° | 119.9° |
| C09 | C08 | H4 | 119.9° | 120.1° |
| C08 | C09 | H5 | 120.0° | 119.9° |
| C12 | C13 | C07 | 120.4° | 119.9° |
| C13 | C12 | H7 | 120.2° | 119.9° |
| C12 | C13 | H8 | 119.8° | 120.1° |
| C08 | C07 | C13 | 119.7° | 119.9° |
| C08 | C07 | C06 | 117.5° | 120.1° |
| C07 | C08 | H4 | 119.9° | 120.0° |
| C13 | C07 | C06 | 122.8° | 120.0° |
| C07 | C13 | H8 | 119.8° | 120.1° |
| C07 | C06 | C05 | 115.0° | 120.0° |
| C07 | C06 | C14 | 124.5° | 120.0° |
| C05 | C06 | C14 | 120.5° | 120.0° |
| C06 | C05 | C04 | 120.5° | 120.1° |
| C06 | C05 | C29 | 120.0° | 120.1° |
| C06 | C14 | C15 | 125.0° | 120.9° |
| C06 | C14 | C28 | 120.9° | 120.9° |
| C04 | C05 | C29 | 119.5° | 119.9° |
| C05 | C04 | C03 | 120.0° | 119.9° |
| C05 | C04 | H3 | 120.0° | 120.0° |
| C05 | C29 | C30 | 120.1° | 119.9° |
| C05 | C29 | H25 | 119.9° | 120.0° |
| C04 | C03 | C02 | 120.2° | 120.1° |
| C04 | C03 | H2 | 119.9° | 119.9° |
| C03 | C04 | H3 | 120.0° | 120.0° |
| C29 | C30 | C02 | 119.9° | 120.1° |
| C30 | C29 | H25 | 120.0° | 120.0° |
| C29 | C30 | H26 | 120.0° | 120.0° |
| C30 | C02 | C03 | 120.3° | 120.1° |
| C30 | C02 | O01 | 120.8° | 120.0° |
| C02 | C30 | H26 | 120.1° | 119.9° |
| C03 | C02 | O01 | 119.0° | 119.9° |
| C02 | C03 | H2 | 119.9° | 120.0° |
| C02 | O01 | H1 | 109.5° | 114.0° |
| C14 | C15 | C16 | 111.8° | 108.6° |
| C15 | C14 | C28 | 113.8° | 118.3° |
| C14 | C15 | H9 | 108.9° | 109.6° |
| C14 | C15 | H10 | 108.9° | 109.6° |
| C15 | C16 | C17 | 111.9° | 109.4° |
| C16 | C15 | H9 | 108.9° | 109.6° |
| C16 | C15 | H10 | 108.9° | 109.6° |
| C15 | C16 | H11 | 108.9° | 109.5° |
| C15 | C16 | H12 | 108.9° | 109.5° |
| C14 | C28 | C18 | 111.7° | 108.8° |
| C14 | C28 | H23 | 108.9° | 109.6° |
| C14 | C28 | H24 | 108.9° | 109.6° |
| C16 | C17 | C18 | 110.1° | 109.8° |
| C17 | C16 | H11 | 108.9° | 109.5° |
| C17 | C16 | H12 | 108.8° | 109.5° |
| C16 | C17 | H13 | 109.3° | 109.4° |
| C16 | C17 | H14 | 109.3° | 109.5° |
| C28 | C18 | C17 | 111.4° | 109.5° |
| C28 | C18 | C19 | 108.4° | 109.6° |
| C28 | C18 | H15 | 109.4° | 109.3° |
| C18 | C28 | H23 | 108.9° | 109.5° |
| C18 | C28 | H24 | 108.9° | 109.5° |
| C17 | C18 | C19 | 109.3° | 109.5° |
| C18 | C17 | H13 | 109.3° | 109.4° |
| C18 | C17 | H14 | 109.3° | 109.4° |
| C17 | C18 | H15 | 109.5° | 109.5° |
| C18 | C19 | C20 | 109.8° | 109.5° |
| C18 | C19 | C24 | 112.4° | 109.5° |
| C19 | C18 | H15 | 108.8° | 109.5° |
| C18 | C19 | H16 | 107.7° | 109.5° |
| O27 | C24 | C19 | 119.8° | 120.0° |
| O27 | C24 | O25 | 118.7° | 120.0° |
| C20 | O21 | C22 | 112.6° | 117.0° |
| O21 | C20 | C19 | 120.4° | 120.0° |
| O21 | C20 | O23 | 119.4° | 119.9° |
| O21 | C22 | H17 | 109.5° | 109.5° |
| O21 | C22 | H18 | 109.5° | 109.5° |
| O21 | C22 | H19 | 109.5° | 109.5° |
| C20 | C19 | C24 | 110.7° | 109.5° |
| C19 | C20 | O23 | 120.0° | 120.0° |
| C20 | C19 | H16 | 108.2° | 109.5° |
| C19 | C24 | O25 | 118.9° | 120.0° |
| C24 | C19 | H16 | 108.0° | 109.4° |
| C24 | O25 | C26 | 113.6° | 117.0° |
| O25 | C26 | H20 | 109.5° | 109.5° |
| O25 | C26 | H21 | 109.5° | 109.5° |
| O25 | C26 | H22 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.8° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.4° |
| H17 | C22 | H18 | 109.5° | 109.4° |
| H17 | C22 | H19 | 109.5° | 109.5° |
| H18 | C22 | H19 | 109.4° | 109.4° |
| H20 | C26 | H21 | 109.4° | 109.4° |
| H20 | C26 | H22 | 109.4° | 109.5° |
| H21 | C26 | H22 | 109.5° | 109.5° |
| H23 | C28 | H24 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C10 | C09 | C12 | 180.0° | 179.9° |
| O11 | C10 | C09 | C08 | 179.6° | 179.9° |
| O11 | C10 | C12 | C13 | 179.6° | 179.7° |
| O11 | C10 | C09 | H5 | 0.4° | 0.0° |
| O11 | C10 | C12 | H7 | 0.5° | 0.0° |
| C10 | C09 | C08 | H5 | 180.0° | 180.0° |
| C09 | C10 | C12 | C13 | 0.4° | 0.3° |
| C10 | C09 | C08 | C07 | 0.3° | 0.0° |
| C10 | C09 | C08 | H4 | 179.7° | 179.9° |
| C09 | C10 | O11 | H6 | 180.0° | 89.9° |
| C09 | C10 | C12 | H7 | 179.5° | 180.0° |
| C12 | C10 | C09 | C08 | 0.4° | 0.0° |
| C10 | C12 | C13 | H7 | 180.0° | 179.7° |
| C10 | C12 | C13 | C07 | 1.4° | 0.6° |
| C12 | C10 | C09 | H5 | 179.6° | 180.0° |
| C12 | C10 | O11 | H6 | 0.0° | 90.0° |
| C10 | C12 | C13 | H8 | 178.6° | 180.0° |
| C09 | C08 | C07 | H4 | 180.0° | 180.0° |
| C09 | C08 | C07 | C13 | 0.7° | 0.3° |
| C09 | C08 | C07 | C06 | 178.8° | 180.0° |
| C12 | C13 | C07 | C08 | 1.5° | 0.6° |
| C12 | C13 | C07 | H8 | 180.0° | 179.5° |
| C12 | C13 | C07 | C06 | 179.5° | 179.7° |
| C08 | C07 | C13 | C06 | 178.0° | 179.8° |
| C08 | C07 | C06 | C05 | 34.4° | 65.0° |
| C08 | C07 | C06 | C14 | 143.8° | 115.0° |
| C07 | C08 | C09 | H5 | 179.7° | 180.0° |
| C08 | C07 | C13 | H8 | 178.5° | 180.0° |
| C13 | C07 | C06 | C05 | 143.6° | 114.8° |
| C13 | C07 | C06 | C14 | 38.1° | 65.2° |
| C13 | C07 | C08 | H4 | 179.3° | 179.8° |
| C07 | C13 | C12 | H7 | 178.6° | 179.7° |
| C07 | C06 | C05 | C14 | 178.4° | 180.0° |
| C07 | C06 | C05 | C04 | 118.5° | 65.0° |
| C07 | C06 | C05 | C29 | 59.8° | 115.0° |
| C07 | C06 | C14 | C15 | 5.1° | 179.7° |
| C07 | C06 | C14 | C28 | 168.0° | 0.0° |
| C06 | C07 | C08 | H4 | 1.2° | 0.0° |
| C06 | C07 | C13 | H8 | 0.5° | 0.2° |
| C06 | C05 | C04 | C29 | 178.3° | 180.0° |
| C06 | C05 | C04 | C03 | 179.6° | 180.0° |
| C06 | C05 | C29 | C30 | 179.3° | 179.7° |
| C05 | C06 | C14 | C15 | 173.1° | 0.3° |
| C05 | C06 | C14 | C28 | 13.8° | 180.0° |
| C06 | C05 | C04 | H3 | 0.4° | 0.0° |
| C06 | C05 | C29 | H25 | 0.6° | 0.0° |
| C14 | C06 | C05 | C04 | 59.9° | 115.0° |
| C14 | C06 | C05 | C29 | 121.8° | 65.0° |
| C06 | C14 | C15 | C28 | 173.5° | 179.7° |
| C06 | C14 | C15 | C16 | 136.9° | 128.6° |
| C06 | C14 | C28 | C18 | 135.9° | 128.7° |
| C06 | C14 | C15 | H9 | 102.8° | 111.7° |
| C06 | C14 | C15 | H10 | 16.5° | 8.9° |
| C06 | C14 | C28 | H23 | 15.5° | 8.9° |
| C06 | C14 | C28 | H24 | 103.8° | 111.7° |
| C05 | C04 | C03 | H3 | 180.0° | 180.0° |
| C04 | C05 | C29 | C30 | 1.0° | 0.3° |
| C05 | C04 | C03 | C02 | 1.1° | 0.1° |
| C05 | C04 | C03 | H2 | 178.9° | 180.0° |
| C04 | C05 | C29 | H25 | 179.0° | 180.0° |
| C29 | C05 | C04 | C03 | 1.3° | 0.0° |
| C05 | C29 | C30 | H25 | 180.0° | 179.7° |
| C05 | C29 | C30 | C02 | 0.6° | 0.5° |
| C29 | C05 | C04 | H3 | 178.7° | 180.0° |
| C05 | C29 | C30 | H26 | 179.4° | 179.9° |
| C04 | C03 | C02 | C30 | 0.7° | 0.3° |
| C04 | C03 | C02 | H2 | 180.0° | 179.9° |
| C04 | C03 | C02 | O01 | 180.0° | 180.0° |
| C29 | C30 | C02 | H26 | 180.0° | 179.5° |
| C29 | C30 | C02 | C03 | 0.4° | 0.5° |
| C29 | C30 | C02 | O01 | 179.7° | 179.7° |
| C30 | C02 | C03 | O01 | 179.3° | 179.7° |
| C30 | C02 | O01 | H1 | 180.0° | 90.3° |
| C30 | C02 | C03 | H2 | 179.3° | 179.7° |
| C02 | C30 | C29 | H25 | 179.4° | 179.7° |
| C03 | C02 | O01 | H1 | 0.7° | 90.0° |
| C02 | C03 | C04 | H3 | 178.9° | 180.0° |
| C03 | C02 | C30 | H26 | 179.6° | 179.9° |
| O01 | C02 | C03 | H2 | 0.0° | 0.0° |
| O01 | C02 | C30 | H26 | 0.3° | 0.2° |
| C14 | C15 | C16 | H9 | 120.4° | 119.7° |
| C14 | C15 | C16 | H10 | 120.4° | 119.7° |
| C14 | C15 | C16 | C17 | 52.7° | 54.6° |
| C15 | C14 | C28 | C18 | 50.3° | 51.0° |
| C14 | C15 | H9 | H10 | 118.9° | 120.5° |
| C14 | C15 | C16 | H11 | 173.0° | 174.6° |
| C14 | C15 | C16 | H12 | 67.7° | 65.3° |
| C15 | C14 | C28 | H23 | 170.7° | 170.8° |
| C15 | C14 | C28 | H24 | 70.0° | 68.6° |
| C16 | C15 | C14 | C28 | 49.6° | 51.1° |
| C15 | C16 | C17 | H11 | 120.4° | 120.0° |
| C15 | C16 | C17 | H12 | 120.4° | 120.0° |
| C15 | C16 | C17 | C18 | 57.1° | 63.6° |
| C16 | C15 | H9 | H10 | 118.9° | 120.4° |
| C15 | C16 | H11 | H12 | 118.9° | 120.1° |
| C15 | C16 | C17 | H13 | 63.0° | 56.5° |
| C15 | C16 | C17 | H14 | 177.2° | 176.3° |
| C14 | C28 | C18 | H23 | 120.3° | 119.8° |
| C14 | C28 | C18 | H24 | 120.4° | 119.8° |
| C14 | C28 | C18 | C17 | 54.5° | 54.4° |
| C14 | C28 | C18 | C19 | 174.7° | 174.5° |
| C28 | C14 | C15 | H9 | 70.8° | 68.6° |
| C28 | C14 | C15 | H10 | 170.0° | 170.8° |
| C14 | C28 | C18 | H15 | 66.8° | 65.6° |
| C14 | C28 | H23 | H24 | 119.0° | 120.5° |
| C16 | C17 | C18 | C28 | 57.7° | 63.4° |
| C16 | C17 | C18 | H13 | 120.1° | 120.1° |
| C16 | C17 | C18 | H14 | 120.1° | 120.1° |
| C16 | C17 | C18 | C19 | 177.4° | 176.4° |
| C17 | C16 | C15 | H9 | 67.7° | 65.1° |
| C17 | C16 | C15 | H10 | 173.0° | 174.3° |
| C17 | C16 | H11 | H12 | 118.9° | 120.0° |
| C16 | C17 | H13 | H14 | 119.7° | 119.9° |
| C16 | C17 | C18 | H15 | 63.5° | 56.4° |
| C28 | C18 | C17 | C19 | 119.7° | 120.1° |
| C28 | C18 | C17 | H15 | 121.2° | 119.8° |
| C28 | C18 | C19 | H15 | 118.9° | 119.9° |
| C28 | C18 | C19 | C20 | 40.3° | 179.9° |
| C28 | C18 | C19 | C24 | 164.0° | 59.9° |
| C28 | C18 | C17 | H13 | 62.4° | 56.7° |
| C28 | C18 | C17 | H14 | 177.8° | 176.4° |
| C28 | C18 | C19 | H16 | 77.3° | 60.0° |
| C18 | C28 | H23 | H24 | 119.0° | 120.2° |
| C17 | C18 | C19 | H15 | 119.6° | 120.1° |
| C17 | C18 | C19 | C20 | 161.9° | 60.0° |
| C17 | C18 | C19 | C24 | 74.5° | 179.9° |
| C18 | C17 | C16 | H11 | 177.5° | 176.4° |
| C18 | C17 | C16 | H12 | 63.2° | 56.4° |
| C18 | C17 | H13 | H14 | 119.7° | 119.7° |
| C17 | C18 | C19 | H16 | 44.3° | 60.0° |
| C17 | C18 | C28 | H23 | 174.8° | 174.2° |
| C17 | C18 | C28 | H24 | 65.8° | 65.4° |
| C18 | C19 | C24 | O27 | 0.0° | 0.1° |
| C18 | C19 | C20 | O21 | 79.2° | 180.0° |
| C18 | C19 | C20 | C24 | 124.7° | 120.0° |
| C18 | C19 | C20 | H16 | 117.2° | 120.0° |
| C18 | C19 | C24 | H16 | 118.6° | 120.0° |
| C18 | C19 | C20 | O23 | 105.7° | 0.0° |
| C18 | C19 | C24 | O25 | 161.5° | 180.0° |
| C19 | C18 | C17 | H13 | 57.3° | 63.4° |
| C19 | C18 | C17 | H14 | 62.5° | 56.3° |
| C19 | C18 | C28 | H23 | 64.9° | 65.7° |
| C19 | C18 | C28 | H24 | 54.4° | 54.7° |
| O27 | C24 | C19 | C20 | 123.2° | 120.0° |
| O27 | C24 | C19 | O25 | 161.6° | 179.9° |
| O27 | C24 | O25 | C26 | 69.9° | 0.0° |
| O27 | C24 | C19 | H16 | 118.6° | 120.0° |
| O21 | C20 | C19 | O23 | 175.1° | 179.9° |
| O21 | C20 | C19 | C24 | 45.5° | 60.0° |
| O21 | C20 | C19 | H16 | 163.6° | 59.9° |
| C20 | O21 | C22 | H17 | 180.0° | 60.0° |
| C20 | O21 | C22 | H18 | 60.0° | 180.0° |
| C20 | O21 | C22 | H19 | 60.0° | 60.1° |
| C22 | O21 | C20 | C19 | 126.3° | 180.0° |
| C22 | O21 | C20 | O23 | 48.8° | 0.1° |
| O21 | C22 | H17 | H18 | 120.0° | 120.1° |
| O21 | C22 | H17 | H19 | 120.0° | 120.0° |
| O21 | C22 | H18 | H19 | 120.0° | 120.0° |
| C20 | C19 | C24 | H16 | 118.2° | 120.0° |
| C20 | C19 | C24 | O25 | 38.4° | 59.9° |
| C20 | C19 | C18 | H15 | 78.6° | 60.0° |
| C24 | C19 | C20 | O23 | 129.6° | 120.1° |
| C19 | C24 | O25 | C26 | 128.3° | 179.9° |
| C24 | C19 | C18 | H15 | 45.1° | 60.0° |
| O23 | C20 | C19 | H16 | 11.5° | 120.0° |
| O25 | C24 | C19 | H16 | 79.9° | 60.0° |
| C24 | O25 | C26 | H20 | 180.0° | 60.0° |
| C24 | O25 | C26 | H21 | 60.0° | 59.9° |
| C24 | O25 | C26 | H22 | 60.0° | 180.0° |
| O25 | C26 | H20 | H21 | 120.0° | 120.0° |
| O25 | C26 | H20 | H22 | 120.0° | 120.0° |
| O25 | C26 | H21 | H22 | 120.0° | 120.1° |
| H2 | C03 | C04 | H3 | 1.1° | 0.0° |
| H4 | C08 | C09 | H5 | 0.3° | 0.1° |
| H7 | C12 | C13 | H8 | 1.4° | 0.3° |
| H9 | C15 | C16 | H11 | 52.7° | 54.9° |
| H9 | C15 | C16 | H12 | 171.9° | 174.9° |
| H10 | C15 | C16 | H11 | 66.6° | 65.7° |
| H10 | C15 | C16 | H12 | 52.7° | 54.4° |
| H11 | C16 | C17 | H13 | 57.4° | 63.5° |
| H11 | C16 | C17 | H14 | 62.4° | 56.3° |
| H12 | C16 | C17 | H13 | 176.7° | 176.5° |
| H12 | C16 | C17 | H14 | 56.9° | 63.6° |
| H13 | C17 | C18 | H15 | 176.4° | 176.5° |
| H14 | C17 | C18 | H15 | 56.6° | 63.7° |
| H15 | C18 | C19 | H16 | 163.9° | 179.9° |
| H15 | C18 | C28 | H23 | 53.6° | 54.3° |
| H15 | C18 | C28 | H24 | 172.9° | 174.7° |
| H17 | C22 | H18 | H19 | 120.0° | 119.9° |
| H20 | C26 | H21 | H22 | 119.9° | 120.0° |
| H25 | C29 | C30 | H26 | 0.6° | 0.2° |
