5KD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.41Å | Aromatic |
| O11 | C10 | sing | 1.36Å | 1.40Å | |
| C08 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| O01 | C02 | sing | 1.36Å | 1.40Å | |
| C04 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.48Å | 1.53Å | |
| C07 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C28 | doub | 1.39Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.53Å | |
| C29 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | C14 | doub | 1.34Å | 1.40Å | |
| C26 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C14 | C27 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C25 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C27 | sing | 1.53Å | 1.51Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | O23 | sing | 1.43Å | 1.41Å | |
| C22 | O23 | sing | 1.36Å | 1.40Å | |
| C22 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| O11 | H7 | sing | 0.97Å | 0.95Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.08Å | 1.08Å | |
| C26 | H24 | sing | 1.08Å | 1.08Å | |
| C27 | H25 | sing | 1.09Å | 1.10Å | |
| C27 | H26 | sing | 1.09Å | 1.10Å | |
| C28 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C10 | 120.5° | 120.1° |
| C09 | C08 | C07 | 120.3° | 119.9° |
| C09 | C08 | H5 | 119.9° | 120.1° |
| C08 | C09 | H6 | 119.8° | 119.9° |
| C09 | C10 | O11 | 120.1° | 119.9° |
| C09 | C10 | C12 | 119.3° | 120.1° |
| C10 | C09 | H6 | 119.7° | 120.0° |
| C04 | C03 | C02 | 119.7° | 120.1° |
| C03 | C04 | C05 | 119.8° | 119.9° |
| C04 | C03 | H2 | 120.1° | 119.9° |
| C03 | C04 | H3 | 120.1° | 120.1° |
| C03 | C02 | O01 | 119.8° | 119.9° |
| C03 | C02 | C29 | 120.3° | 120.1° |
| C02 | C03 | H2 | 120.1° | 119.9° |
| O11 | C10 | C12 | 120.6° | 119.9° |
| C10 | O11 | H7 | 109.5° | 114.0° |
| C08 | C07 | C06 | 120.8° | 120.0° |
| C08 | C07 | C13 | 119.0° | 119.9° |
| C07 | C08 | H5 | 119.8° | 120.1° |
| O01 | C02 | C29 | 119.9° | 120.0° |
| C02 | O01 | H1 | 109.5° | 114.0° |
| C04 | C05 | C28 | 120.2° | 119.9° |
| C04 | C05 | C06 | 120.9° | 120.1° |
| C05 | C04 | H3 | 120.1° | 120.0° |
| C10 | C12 | C13 | 120.2° | 120.1° |
| C10 | C12 | H8 | 119.9° | 119.9° |
| C02 | C29 | C28 | 120.0° | 120.1° |
| C02 | C29 | H28 | 120.0° | 120.0° |
| C06 | C07 | C13 | 120.2° | 120.0° |
| C07 | C06 | C05 | 118.0° | 120.0° |
| C07 | C06 | C14 | 122.9° | 120.0° |
| C07 | C13 | C12 | 120.7° | 119.9° |
| C07 | C13 | H9 | 119.6° | 120.1° |
| C28 | C05 | C06 | 118.9° | 120.1° |
| C05 | C28 | C29 | 119.9° | 119.9° |
| C05 | C28 | H27 | 120.1° | 120.1° |
| C05 | C06 | C14 | 119.1° | 120.0° |
| C29 | C28 | H27 | 120.0° | 120.0° |
| C28 | C29 | H28 | 120.0° | 120.0° |
| C13 | C12 | H8 | 119.9° | 119.9° |
| C12 | C13 | H9 | 119.7° | 120.0° |
| C06 | C14 | C15 | 117.7° | 120.9° |
| C06 | C14 | C27 | 119.0° | 120.8° |
| C25 | C26 | C19 | 120.0° | 120.0° |
| C26 | C25 | C22 | 120.4° | 120.0° |
| C26 | C25 | H23 | 119.8° | 120.0° |
| C25 | C26 | H24 | 120.0° | 120.0° |
| C26 | C19 | C18 | 120.7° | 119.9° |
| C26 | C19 | C20 | 119.9° | 120.2° |
| C19 | C26 | H24 | 120.0° | 120.0° |
| C14 | C15 | C16 | 114.1° | 108.5° |
| C15 | C14 | C27 | 115.1° | 118.3° |
| C14 | C15 | H11 | 108.3° | 109.6° |
| C14 | C15 | H12 | 108.3° | 109.6° |
| C15 | C16 | C17 | 109.4° | 109.4° |
| C16 | C15 | H11 | 108.3° | 109.6° |
| C16 | C15 | H12 | 108.3° | 109.6° |
| C15 | C16 | H13 | 109.5° | 109.5° |
| C15 | C16 | H14 | 109.5° | 109.5° |
| C14 | C27 | C18 | 117.6° | 108.8° |
| C14 | C27 | H25 | 107.4° | 109.6° |
| C14 | C27 | H26 | 107.4° | 109.6° |
| C18 | C17 | C16 | 113.7° | 109.8° |
| C17 | C18 | C27 | 114.3° | 109.5° |
| C17 | C18 | C19 | 106.9° | 109.5° |
| C18 | C17 | H15 | 108.4° | 109.4° |
| C18 | C17 | H16 | 108.4° | 109.4° |
| C17 | C18 | H17 | 99.3° | 109.4° |
| C17 | C16 | H13 | 109.5° | 109.5° |
| C17 | C16 | H14 | 109.5° | 109.5° |
| C16 | C17 | H15 | 108.4° | 109.3° |
| C16 | C17 | H16 | 108.4° | 109.6° |
| C25 | C22 | O23 | 119.9° | 120.1° |
| C25 | C22 | C21 | 119.3° | 119.9° |
| C22 | C25 | H23 | 119.8° | 120.0° |
| C27 | C18 | C19 | 130.9° | 109.6° |
| C27 | C18 | H17 | 99.3° | 109.3° |
| C18 | C27 | H25 | 107.4° | 109.6° |
| C18 | C27 | H26 | 107.4° | 109.5° |
| C18 | C19 | C20 | 119.4° | 119.9° |
| C19 | C18 | H17 | 99.1° | 109.5° |
| C19 | C20 | C21 | 120.1° | 120.0° |
| C19 | C20 | H18 | 120.0° | 120.0° |
| C24 | O23 | C22 | 120.2° | 117.0° |
| O23 | C24 | H20 | 109.5° | 109.5° |
| O23 | C24 | H21 | 109.5° | 109.4° |
| O23 | C24 | H22 | 109.5° | 109.5° |
| O23 | C22 | C21 | 120.8° | 120.1° |
| C22 | C21 | C20 | 120.3° | 119.9° |
| C22 | C21 | H19 | 119.9° | 120.0° |
| C21 | C20 | H18 | 120.0° | 119.9° |
| C20 | C21 | H19 | 119.8° | 120.1° |
| H11 | C15 | H12 | 109.5° | 109.8° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.4° |
| H20 | C24 | H21 | 109.5° | 109.5° |
| H20 | C24 | H22 | 109.5° | 109.5° |
| H21 | C24 | H22 | 109.5° | 109.5° |
| H25 | C27 | H26 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C10 | H6 | 180.0° | 180.0° |
| C08 | C09 | C10 | O11 | 180.0° | 180.0° |
| C09 | C08 | C07 | H5 | 180.0° | 179.9° |
| C08 | C09 | C10 | C12 | 0.2° | 0.0° |
| C09 | C08 | C07 | C06 | 179.5° | 180.0° |
| C09 | C08 | C07 | C13 | 0.5° | 0.3° |
| C09 | C10 | O11 | C12 | 179.8° | 180.0° |
| C10 | C09 | C08 | C07 | 0.3° | 0.0° |
| C09 | C10 | C12 | C13 | 0.3° | 0.2° |
| C10 | C09 | C08 | H5 | 179.7° | 179.9° |
| C09 | C10 | O11 | H7 | 180.0° | 90.0° |
| C09 | C10 | C12 | H8 | 179.7° | 180.0° |
| C04 | C03 | C02 | H2 | 180.0° | 180.0° |
| C04 | C03 | C02 | O01 | 179.7° | 180.0° |
| C03 | C04 | C05 | H3 | 180.0° | 180.0° |
| C04 | C03 | C02 | C29 | 0.2° | 0.3° |
| C03 | C04 | C05 | C28 | 0.3° | 0.0° |
| C03 | C04 | C05 | C06 | 179.7° | 180.0° |
| C03 | C02 | O01 | C29 | 179.9° | 179.8° |
| C02 | C03 | C04 | C05 | 0.4° | 0.0° |
| C03 | C02 | C29 | C28 | 0.2° | 0.5° |
| C03 | C02 | O01 | H1 | 180.0° | 89.8° |
| C02 | C03 | C04 | H3 | 179.6° | 180.0° |
| C03 | C02 | C29 | H28 | 179.8° | 179.8° |
| O11 | C10 | C12 | C13 | 179.9° | 179.8° |
| O11 | C10 | C09 | H6 | 0.0° | 0.0° |
| O11 | C10 | C12 | H8 | 0.2° | 0.0° |
| C08 | C07 | C06 | C13 | 179.0° | 179.7° |
| C08 | C07 | C06 | C05 | 53.4° | 115.3° |
| C08 | C07 | C13 | C12 | 0.7° | 0.5° |
| C08 | C07 | C06 | C14 | 130.0° | 64.7° |
| C07 | C08 | C09 | H6 | 179.7° | 180.0° |
| C08 | C07 | C13 | H9 | 179.4° | 179.7° |
| O01 | C02 | C29 | C28 | 179.9° | 179.7° |
| O01 | C02 | C03 | H2 | 0.3° | 0.1° |
| O01 | C02 | C29 | H28 | 0.1° | 0.0° |
| C04 | C05 | C06 | C07 | 105.8° | 65.0° |
| C04 | C05 | C28 | C06 | 179.9° | 180.0° |
| C04 | C05 | C28 | C29 | 0.0° | 0.3° |
| C04 | C05 | C06 | C14 | 77.5° | 115.0° |
| C05 | C04 | C03 | H2 | 179.6° | 179.9° |
| C04 | C05 | C28 | H27 | 180.0° | 180.0° |
| C10 | C12 | C13 | C07 | 0.6° | 0.5° |
| C10 | C12 | C13 | H8 | 180.0° | 179.8° |
| C12 | C10 | C09 | H6 | 179.8° | 180.0° |
| C12 | C10 | O11 | H7 | 0.2° | 90.0° |
| C10 | C12 | C13 | H9 | 179.5° | 179.7° |
| C02 | C29 | C28 | C05 | 0.3° | 0.5° |
| C02 | C29 | C28 | H28 | 180.0° | 179.7° |
| C29 | C02 | O01 | H1 | 0.1° | 90.0° |
| C29 | C02 | C03 | H2 | 179.8° | 179.7° |
| C02 | C29 | C28 | H27 | 179.7° | 179.7° |
| C07 | C06 | C05 | C28 | 74.1° | 115.0° |
| C07 | C06 | C05 | C14 | 176.8° | 180.0° |
| C06 | C07 | C13 | C12 | 179.7° | 179.8° |
| C07 | C06 | C14 | C15 | 39.7° | 179.7° |
| C07 | C06 | C14 | C27 | 173.2° | 0.0° |
| C06 | C07 | C08 | H5 | 0.5° | 0.1° |
| C06 | C07 | C13 | H9 | 0.4° | 0.0° |
| C13 | C07 | C06 | C05 | 125.6° | 65.0° |
| C07 | C13 | C12 | H9 | 180.0° | 179.8° |
| C13 | C07 | C06 | C14 | 51.0° | 115.0° |
| C13 | C07 | C08 | H5 | 179.4° | 179.8° |
| C07 | C13 | C12 | H8 | 179.4° | 179.7° |
| C05 | C28 | C29 | H27 | 180.0° | 179.7° |
| C28 | C05 | C06 | C14 | 102.6° | 65.0° |
| C28 | C05 | C04 | H3 | 179.7° | 180.0° |
| C05 | C28 | C29 | H28 | 179.7° | 179.8° |
| C06 | C05 | C28 | C29 | 179.9° | 179.8° |
| C05 | C06 | C14 | C15 | 143.7° | 0.3° |
| C05 | C06 | C14 | C27 | 3.4° | 180.0° |
| C06 | C05 | C04 | H3 | 0.3° | 0.0° |
| C06 | C05 | C28 | H27 | 0.1° | 0.0° |
| C06 | C14 | C15 | C27 | 148.4° | 179.7° |
| C06 | C14 | C15 | C16 | 158.3° | 128.6° |
| C06 | C14 | C27 | C18 | 113.2° | 128.7° |
| C06 | C14 | C15 | H11 | 81.1° | 111.7° |
| C06 | C14 | C15 | H12 | 37.6° | 8.9° |
| C06 | C14 | C27 | H25 | 7.9° | 8.9° |
| C06 | C14 | C27 | H26 | 125.6° | 111.7° |
| C25 | C26 | C19 | H24 | 180.0° | 179.5° |
| C26 | C25 | C22 | H23 | 180.0° | 179.8° |
| C25 | C26 | C19 | C18 | 179.5° | 179.8° |
| C25 | C26 | C19 | C20 | 0.1° | 0.6° |
| C26 | C25 | C22 | O23 | 179.8° | 179.7° |
| C26 | C25 | C22 | C21 | 0.2° | 0.2° |
| C26 | C19 | C18 | C17 | 93.1° | 60.3° |
| C19 | C26 | C25 | C22 | 0.1° | 0.5° |
| C26 | C19 | C18 | C27 | 120.4° | 59.8° |
| C26 | C19 | C18 | C20 | 179.3° | 179.7° |
| C26 | C19 | C20 | C21 | 0.3° | 0.3° |
| C26 | C19 | C18 | H17 | 9.6° | 179.7° |
| C26 | C19 | C20 | H18 | 179.7° | 179.7° |
| C19 | C26 | C25 | H23 | 179.8° | 179.7° |
| C14 | C15 | C16 | H11 | 120.7° | 119.7° |
| C14 | C15 | C16 | H12 | 120.7° | 119.7° |
| C14 | C15 | C16 | C17 | 54.7° | 54.6° |
| C15 | C14 | C27 | C18 | 34.7° | 51.0° |
| C14 | C15 | H11 | H12 | 117.9° | 120.5° |
| C14 | C15 | C16 | H13 | 65.3° | 174.6° |
| C14 | C15 | C16 | H14 | 174.7° | 65.3° |
| C15 | C14 | C27 | H25 | 155.8° | 170.8° |
| C15 | C14 | C27 | H26 | 86.5° | 68.6° |
| C16 | C15 | C14 | C27 | 9.9° | 51.1° |
| C15 | C16 | C17 | C18 | 56.9° | 63.5° |
| C15 | C16 | C17 | H13 | 120.0° | 120.0° |
| C15 | C16 | C17 | H14 | 120.0° | 120.0° |
| C16 | C15 | H11 | H12 | 117.9° | 120.5° |
| C15 | C16 | H13 | H14 | 120.0° | 120.0° |
| C15 | C16 | C17 | H15 | 63.7° | 56.4° |
| C15 | C16 | C17 | H16 | 177.6° | 176.2° |
| C14 | C27 | C18 | C17 | 32.3° | 54.3° |
| C14 | C27 | C18 | H25 | 121.1° | 119.8° |
| C14 | C27 | C18 | H26 | 121.2° | 119.7° |
| C14 | C27 | C18 | C19 | 176.8° | 174.4° |
| C27 | C14 | C15 | H11 | 130.6° | 68.6° |
| C27 | C14 | C15 | H12 | 110.8° | 170.8° |
| C14 | C27 | C18 | H17 | 72.4° | 65.6° |
| C14 | C27 | H25 | H26 | 116.4° | 120.5° |
| C18 | C17 | C16 | H15 | 120.6° | 120.0° |
| C18 | C17 | C16 | H16 | 120.6° | 120.2° |
| C17 | C18 | C27 | C19 | 144.6° | 120.1° |
| C17 | C18 | C27 | H17 | 104.7° | 119.9° |
| C17 | C18 | C19 | H17 | 102.7° | 120.0° |
| C17 | C18 | C19 | C20 | 86.2° | 120.0° |
| C18 | C17 | C16 | H13 | 63.1° | 176.4° |
| C18 | C17 | C16 | H14 | 176.9° | 56.4° |
| C18 | C17 | H15 | H16 | 118.1° | 119.8° |
| C17 | C18 | C27 | H25 | 153.4° | 174.1° |
| C17 | C18 | C27 | H26 | 88.9° | 65.4° |
| C16 | C17 | C18 | C27 | 14.0° | 63.4° |
| C16 | C17 | C18 | C19 | 138.8° | 176.4° |
| C17 | C16 | C15 | H11 | 175.4° | 65.1° |
| C17 | C16 | C15 | H12 | 66.0° | 174.4° |
| C17 | C16 | H13 | H14 | 120.0° | 120.0° |
| C16 | C17 | H15 | H16 | 118.0° | 119.9° |
| C16 | C17 | C18 | H17 | 118.7° | 56.4° |
| C25 | C22 | O23 | C24 | 23.5° | 0.0° |
| C25 | C22 | O23 | C21 | 179.6° | 180.0° |
| C25 | C22 | C21 | C20 | 0.1° | 0.0° |
| C25 | C22 | C21 | H19 | 179.9° | 180.0° |
| C22 | C25 | C26 | H24 | 179.9° | 180.0° |
| C27 | C18 | C19 | H17 | 110.8° | 119.9° |
| C27 | C18 | C19 | C20 | 60.3° | 119.9° |
| C27 | C18 | C17 | H15 | 106.6° | 56.5° |
| C27 | C18 | C17 | H16 | 134.6° | 176.3° |
| C18 | C27 | H25 | H26 | 116.3° | 120.3° |
| C18 | C19 | C20 | C21 | 179.6° | 180.0° |
| C19 | C18 | C17 | H15 | 100.6° | 63.6° |
| C19 | C18 | C17 | H16 | 18.1° | 56.2° |
| C18 | C19 | C20 | H18 | 0.4° | 0.1° |
| C18 | C19 | C26 | H24 | 0.5° | 0.3° |
| C19 | C18 | C27 | H25 | 62.0° | 65.8° |
| C19 | C18 | C27 | H26 | 55.6° | 54.7° |
| C19 | C20 | C21 | C22 | 0.2° | 0.1° |
| C19 | C20 | C21 | H18 | 180.0° | 179.9° |
| C20 | C19 | C18 | H17 | 171.1° | 0.0° |
| C19 | C20 | C21 | H19 | 179.8° | 180.0° |
| C20 | C19 | C26 | H24 | 179.9° | 180.0° |
| C24 | O23 | C22 | C21 | 157.0° | 180.0° |
| O23 | C24 | H20 | H21 | 120.0° | 120.0° |
| O23 | C24 | H20 | H22 | 120.0° | 120.0° |
| O23 | C24 | H21 | H22 | 120.0° | 120.0° |
| O23 | C22 | C21 | C20 | 179.6° | 180.0° |
| O23 | C22 | C21 | H19 | 0.3° | 0.0° |
| C22 | O23 | C24 | H20 | 180.0° | 59.9° |
| C22 | O23 | C24 | H21 | 60.0° | 60.0° |
| C22 | O23 | C24 | H22 | 60.0° | 180.0° |
| O23 | C22 | C25 | H23 | 0.2° | 0.1° |
| C22 | C21 | C20 | H19 | 180.0° | 180.0° |
| C22 | C21 | C20 | H18 | 179.8° | 180.0° |
| C21 | C22 | C25 | H23 | 179.7° | 179.9° |
| H2 | C03 | C04 | H3 | 0.4° | 0.1° |
| H5 | C08 | C09 | H6 | 0.3° | 0.1° |
| H8 | C12 | C13 | H9 | 0.5° | 0.0° |
| H11 | C15 | C16 | H13 | 55.4° | 54.9° |
| H11 | C15 | C16 | H14 | 64.6° | 174.9° |
| H12 | C15 | C16 | H13 | 174.0° | 65.7° |
| H12 | C15 | C16 | H14 | 54.0° | 54.4° |
| H13 | C16 | C17 | H15 | 176.3° | 63.6° |
| H13 | C16 | C17 | H16 | 57.6° | 56.2° |
| H14 | C16 | C17 | H15 | 56.3° | 176.4° |
| H14 | C16 | C17 | H16 | 62.5° | 63.8° |
| H15 | C17 | C18 | H17 | 2.0° | 176.3° |
| H16 | C17 | C18 | H17 | 120.7° | 63.9° |
| H17 | C18 | C27 | H25 | 48.7° | 54.2° |
| H17 | C18 | C27 | H26 | 166.4° | 174.7° |
| H18 | C20 | C21 | H19 | 0.2° | 0.0° |
| H20 | C24 | H21 | H22 | 120.0° | 120.0° |
| H23 | C25 | C26 | H24 | 0.1° | 0.2° |
| H27 | C28 | C29 | H28 | 0.3° | 0.0° |
