5KB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.36Å | 1.42Å | |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.55Å | |
| C06 | C07 | sing | 1.48Å | 1.57Å | |
| C06 | C14 | doub | 1.34Å | 1.48Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C07 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C25 | sing | 1.51Å | 1.53Å | |
| C09 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | O11 | sing | 1.36Å | 1.42Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C25 | C18 | sing | 1.54Å | 1.54Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | 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 | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C26 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 119.6° | 120.0° |
| O01 | C02 | C27 | 120.1° | 119.9° |
| C02 | O01 | H1 | 109.5° | 113.9° |
| C02 | C03 | C04 | 119.8° | 120.1° |
| C03 | C02 | C27 | 120.2° | 120.2° |
| C02 | C03 | H2 | 120.1° | 120.0° |
| C03 | C04 | C05 | 120.2° | 119.9° |
| C04 | C03 | H2 | 120.1° | 120.0° |
| C03 | C04 | H3 | 119.9° | 120.1° |
| C02 | C27 | C26 | 120.0° | 120.0° |
| C02 | C27 | H26 | 120.0° | 120.0° |
| C04 | C05 | C26 | 119.7° | 119.9° |
| C04 | C05 | C06 | 119.1° | 120.1° |
| C05 | C04 | H3 | 119.9° | 120.0° |
| C27 | C26 | C05 | 120.0° | 119.9° |
| C27 | C26 | H25 | 120.0° | 120.0° |
| C26 | C27 | H26 | 120.0° | 120.0° |
| C26 | C05 | C06 | 121.2° | 120.0° |
| C05 | C26 | H25 | 120.0° | 120.1° |
| C05 | C06 | C07 | 117.4° | 120.0° |
| C05 | C06 | C14 | 120.1° | 120.0° |
| C07 | C06 | C14 | 120.0° | 120.0° |
| C06 | C07 | C08 | 118.9° | 120.1° |
| C06 | C07 | C13 | 121.5° | 120.1° |
| C06 | C14 | C15 | 119.7° | 120.9° |
| C06 | C14 | C25 | 120.2° | 120.8° |
| C14 | C15 | C16 | 111.4° | 108.5° |
| C15 | C14 | C25 | 112.6° | 118.3° |
| C14 | C15 | H11 | 109.0° | 109.6° |
| C14 | C15 | H12 | 109.0° | 109.6° |
| C15 | C16 | C17 | 111.8° | 109.4° |
| C16 | C15 | H11 | 109.0° | 109.7° |
| C16 | C15 | H12 | 109.0° | 109.6° |
| C15 | C16 | H13 | 108.9° | 109.5° |
| C15 | C16 | H14 | 108.9° | 109.5° |
| C08 | C07 | C13 | 119.6° | 119.8° |
| C07 | C08 | C09 | 120.1° | 119.9° |
| C07 | C08 | H5 | 119.9° | 120.0° |
| C07 | C13 | C12 | 120.1° | 119.9° |
| C07 | C13 | H9 | 119.9° | 120.0° |
| C08 | C09 | C10 | 120.1° | 120.1° |
| C09 | C08 | H5 | 120.0° | 120.0° |
| C08 | C09 | H6 | 120.0° | 120.0° |
| C13 | C12 | C10 | 119.9° | 120.1° |
| C13 | C12 | H8 | 120.1° | 120.0° |
| C12 | C13 | H9 | 119.9° | 120.0° |
| C14 | C25 | C18 | 114.2° | 108.3° |
| C14 | C25 | H23 | 108.3° | 109.6° |
| C14 | C25 | H24 | 108.3° | 109.6° |
| C09 | C10 | C12 | 120.2° | 120.1° |
| C09 | C10 | O11 | 119.7° | 119.9° |
| C10 | C09 | H6 | 120.0° | 119.9° |
| C12 | C10 | O11 | 120.1° | 119.9° |
| C10 | C12 | H8 | 120.0° | 119.9° |
| C10 | O11 | H7 | 109.5° | 114.0° |
| C16 | C17 | C18 | 111.4° | 109.8° |
| C17 | C16 | H13 | 108.9° | 109.5° |
| C17 | C16 | H14 | 108.9° | 109.5° |
| C16 | C17 | H15 | 109.0° | 109.4° |
| C16 | C17 | H16 | 109.0° | 109.4° |
| C25 | C18 | C17 | 112.9° | 109.4° |
| C25 | C18 | C19 | 107.0° | 109.4° |
| C25 | C18 | H17 | 109.5° | 109.6° |
| C18 | C25 | H23 | 108.3° | 109.8° |
| C18 | C25 | H24 | 108.3° | 109.7° |
| C17 | C18 | C19 | 108.1° | 109.5° |
| C18 | C17 | H15 | 108.9° | 109.5° |
| C18 | C17 | H16 | 109.0° | 109.4° |
| C17 | C18 | H17 | 109.8° | 109.5° |
| C18 | C19 | C20 | 119.9° | 120.0° |
| C18 | C19 | C24 | 120.2° | 120.0° |
| C19 | C18 | H17 | 109.5° | 109.4° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C20 | C19 | C24 | 119.8° | 120.0° |
| C19 | C20 | H18 | 120.0° | 120.0° |
| C20 | C21 | C22 | 120.1° | 120.0° |
| C21 | C20 | H18 | 120.0° | 120.0° |
| C20 | C21 | H19 | 120.0° | 120.0° |
| C19 | C24 | C23 | 119.9° | 120.0° |
| C19 | C24 | H22 | 120.0° | 120.0° |
| C21 | C22 | C23 | 119.9° | 120.0° |
| C22 | C21 | H19 | 119.9° | 120.0° |
| C21 | C22 | H20 | 120.0° | 120.0° |
| C24 | C23 | C22 | 120.2° | 120.0° |
| C24 | C23 | H21 | 119.9° | 120.0° |
| C23 | C24 | H22 | 120.1° | 120.0° |
| C23 | C22 | H20 | 120.0° | 120.0° |
| C22 | C23 | H21 | 119.9° | 120.0° |
| H11 | C15 | H12 | 109.4° | 109.8° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.3° |
| H23 | C25 | H24 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C27 | 179.9° | 179.8° |
| O01 | C02 | C03 | C04 | 180.0° | 180.0° |
| O01 | C02 | C27 | C26 | 179.7° | 179.8° |
| O01 | C02 | C03 | H2 | 0.0° | 0.0° |
| O01 | C02 | C27 | H26 | 0.3° | 0.0° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C03 | C02 | C27 | C26 | 0.1° | 0.5° |
| C03 | C02 | O01 | H1 | 180.0° | 89.7° |
| C02 | C03 | C04 | H3 | 180.0° | 180.0° |
| C03 | C02 | C27 | H26 | 179.9° | 179.8° |
| C04 | C03 | C02 | C27 | 0.1° | 0.2° |
| C03 | C04 | C05 | H3 | 180.0° | 180.0° |
| C03 | C04 | C05 | C26 | 0.4° | 0.0° |
| C03 | C04 | C05 | C06 | 179.8° | 180.0° |
| C02 | C27 | C26 | H26 | 180.0° | 179.8° |
| C02 | C27 | C26 | C05 | 0.5° | 0.5° |
| C27 | C02 | O01 | H1 | 0.1° | 90.0° |
| C27 | C02 | C03 | H2 | 179.9° | 179.8° |
| C02 | C27 | C26 | H25 | 179.5° | 179.8° |
| C04 | C05 | C26 | C27 | 0.7° | 0.2° |
| C04 | C05 | C26 | C06 | 179.4° | 180.0° |
| C04 | C05 | C06 | C07 | 57.1° | 65.0° |
| C04 | C05 | C06 | C14 | 140.6° | 115.0° |
| C05 | C04 | C03 | H2 | 180.0° | 180.0° |
| C04 | C05 | C26 | H25 | 179.3° | 180.0° |
| C27 | C26 | C05 | H25 | 180.0° | 179.8° |
| C27 | C26 | C05 | C06 | 180.0° | 179.8° |
| C26 | C05 | C06 | C07 | 122.3° | 115.1° |
| C26 | C05 | C06 | C14 | 40.0° | 65.0° |
| C26 | C05 | C04 | H3 | 179.6° | 180.0° |
| C05 | C26 | C27 | H26 | 179.5° | 179.8° |
| C05 | C06 | C07 | C14 | 162.3° | 180.0° |
| C05 | C06 | C14 | C15 | 42.9° | 0.3° |
| C05 | C06 | C07 | C08 | 47.2° | 65.1° |
| C05 | C06 | C07 | C13 | 132.3° | 114.8° |
| C05 | C06 | C14 | C25 | 169.6° | 180.0° |
| C06 | C05 | C04 | H3 | 0.2° | 0.0° |
| C06 | C05 | C26 | H25 | 0.0° | 0.0° |
| C07 | C06 | C14 | C15 | 155.3° | 179.7° |
| C06 | C07 | C08 | C13 | 179.5° | 179.9° |
| C06 | C07 | C08 | C09 | 179.8° | 180.0° |
| C06 | C07 | C13 | C12 | 179.5° | 179.7° |
| C07 | C06 | C14 | C25 | 7.8° | 0.0° |
| C06 | C07 | C08 | H5 | 0.2° | 0.1° |
| C06 | C07 | C13 | H9 | 0.4° | 0.1° |
| C06 | C14 | C15 | C25 | 149.8° | 179.7° |
| C06 | C14 | C15 | C16 | 157.8° | 128.7° |
| C14 | C06 | C07 | C08 | 115.2° | 114.9° |
| C14 | C06 | C07 | C13 | 65.4° | 65.2° |
| C06 | C14 | C25 | C18 | 162.1° | 128.6° |
| C06 | C14 | C15 | H11 | 37.5° | 8.9° |
| C06 | C14 | C15 | H12 | 81.9° | 111.6° |
| C06 | C14 | C25 | H23 | 77.2° | 111.6° |
| C06 | C14 | C25 | H24 | 41.4° | 9.0° |
| C14 | C15 | C16 | H11 | 120.3° | 119.7° |
| C14 | C15 | C16 | H12 | 120.3° | 119.7° |
| C14 | C15 | C16 | C17 | 56.6° | 54.6° |
| C15 | C14 | C25 | C18 | 48.3° | 51.6° |
| C14 | C15 | H11 | H12 | 119.1° | 120.4° |
| C14 | C15 | C16 | H13 | 63.8° | 65.4° |
| C14 | C15 | C16 | H14 | 177.0° | 174.6° |
| C15 | C14 | C25 | H23 | 72.4° | 68.1° |
| C15 | C14 | C25 | H24 | 169.0° | 171.2° |
| C16 | C15 | C14 | C25 | 52.4° | 51.6° |
| C15 | C16 | C17 | H13 | 120.4° | 120.0° |
| C15 | C16 | C17 | H14 | 120.4° | 120.0° |
| C15 | C16 | C17 | C18 | 55.8° | 63.6° |
| C16 | C15 | H11 | H12 | 119.1° | 120.5° |
| C15 | C16 | H13 | H14 | 118.9° | 120.0° |
| C15 | C16 | C17 | H15 | 176.0° | 176.2° |
| C15 | C16 | C17 | H16 | 64.6° | 56.5° |
| C07 | C08 | C09 | H5 | 180.0° | 179.9° |
| C08 | C07 | C13 | C12 | 1.0° | 0.5° |
| C07 | C08 | C09 | C10 | 0.2° | 0.1° |
| C07 | C08 | C09 | H6 | 179.9° | 179.9° |
| C08 | C07 | C13 | H9 | 179.0° | 179.7° |
| C13 | C07 | C08 | C09 | 0.7° | 0.2° |
| C07 | C13 | C12 | H9 | 180.0° | 179.8° |
| C07 | C13 | C12 | C10 | 0.8° | 0.5° |
| C13 | C07 | C08 | H5 | 179.3° | 179.7° |
| C07 | C13 | C12 | H8 | 179.2° | 179.8° |
| C08 | C09 | C10 | H6 | 180.0° | 180.0° |
| C08 | C09 | C10 | C12 | 0.0° | 0.0° |
| C08 | C09 | C10 | O11 | 179.9° | 180.0° |
| C13 | C12 | C10 | C09 | 0.3° | 0.3° |
| C13 | C12 | C10 | H8 | 180.0° | 179.7° |
| C13 | C12 | C10 | O11 | 179.8° | 179.7° |
| C14 | C25 | C18 | H23 | 120.7° | 119.6° |
| C14 | C25 | C18 | H24 | 120.7° | 119.6° |
| C14 | C25 | C18 | C17 | 47.6° | 54.9° |
| C14 | C25 | C18 | C19 | 166.4° | 174.8° |
| C25 | C14 | C15 | H11 | 172.7° | 171.4° |
| C25 | C14 | C15 | H12 | 67.9° | 68.1° |
| C14 | C25 | C18 | H17 | 75.1° | 65.2° |
| C14 | C25 | H23 | H24 | 117.8° | 120.5° |
| C09 | C10 | C12 | O11 | 179.9° | 180.0° |
| C10 | C09 | C08 | H5 | 179.8° | 180.0° |
| C09 | C10 | O11 | H7 | 180.0° | 90.0° |
| C09 | C10 | C12 | H8 | 179.7° | 180.0° |
| C12 | C10 | C09 | H6 | 180.0° | 180.0° |
| C12 | C10 | O11 | H7 | 0.0° | 90.0° |
| C10 | C12 | C13 | H9 | 179.2° | 179.7° |
| O11 | C10 | C09 | H6 | 0.1° | 0.0° |
| O11 | C10 | C12 | H8 | 0.2° | 0.0° |
| C16 | C17 | C18 | C25 | 50.8° | 63.7° |
| C16 | C17 | C18 | H15 | 120.3° | 120.1° |
| C16 | C17 | C18 | H16 | 120.3° | 120.1° |
| C16 | C17 | C18 | C19 | 168.9° | 176.4° |
| C17 | C16 | C15 | H11 | 176.9° | 174.3° |
| C17 | C16 | C15 | H12 | 63.7° | 65.1° |
| C17 | C16 | H13 | H14 | 118.9° | 120.1° |
| C16 | C17 | H15 | H16 | 119.1° | 119.7° |
| C16 | C17 | C18 | H17 | 71.7° | 56.4° |
| C25 | C18 | C17 | C19 | 118.1° | 119.9° |
| C25 | C18 | C17 | H17 | 122.5° | 120.2° |
| C25 | C18 | C19 | H17 | 118.6° | 120.1° |
| C25 | C18 | C19 | C20 | 32.1° | 59.6° |
| C25 | C18 | C19 | C24 | 147.4° | 120.2° |
| C25 | C18 | C17 | H15 | 171.1° | 176.1° |
| C25 | C18 | C17 | H16 | 69.5° | 56.3° |
| C18 | C25 | H23 | H24 | 117.9° | 120.7° |
| C17 | C18 | C19 | H17 | 119.6° | 120.0° |
| C17 | C18 | C19 | C20 | 89.7° | 60.3° |
| C17 | C18 | C19 | C24 | 90.8° | 120.0° |
| C18 | C17 | C16 | H13 | 64.6° | 56.4° |
| C18 | C17 | C16 | H14 | 176.1° | 176.5° |
| C18 | C17 | H15 | H16 | 119.1° | 119.8° |
| C17 | C18 | C25 | H23 | 73.1° | 64.8° |
| C17 | C18 | C25 | H24 | 168.3° | 174.4° |
| C18 | C19 | C20 | C24 | 179.5° | 179.8° |
| C18 | C19 | C20 | C21 | 179.8° | 180.0° |
| C18 | C19 | C24 | C23 | 179.9° | 179.8° |
| C19 | C18 | C17 | H15 | 70.8° | 56.3° |
| C19 | C18 | C17 | H16 | 48.6° | 63.5° |
| C18 | C19 | C20 | H18 | 0.2° | 0.1° |
| C18 | C19 | C24 | H22 | 0.1° | 0.0° |
| C19 | C18 | C25 | H23 | 45.7° | 55.2° |
| C19 | C18 | C25 | H24 | 72.9° | 65.6° |
| C19 | C20 | C21 | H18 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C20 | C19 | C24 | C23 | 0.4° | 0.4° |
| C20 | C19 | C18 | H17 | 150.7° | 179.7° |
| C19 | C20 | C21 | H19 | 179.9° | 180.0° |
| C20 | C19 | C24 | H22 | 179.6° | 179.8° |
| C21 | C20 | C19 | C24 | 0.3° | 0.2° |
| C20 | C21 | C22 | H19 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H20 | 179.9° | 179.9° |
| C19 | C24 | C23 | H22 | 180.0° | 179.8° |
| C19 | C24 | C23 | C22 | 0.2° | 0.4° |
| C24 | C19 | C18 | H17 | 28.8° | 0.1° |
| C24 | C19 | C20 | H18 | 179.7° | 179.7° |
| C19 | C24 | C23 | H21 | 179.8° | 179.7° |
| C21 | C22 | C23 | C24 | 0.0° | 0.2° |
| C21 | C22 | C23 | H20 | 180.0° | 180.0° |
| C22 | C21 | C20 | H18 | 179.9° | 180.0° |
| C21 | C22 | C23 | H21 | 180.0° | 180.0° |
| C24 | C23 | C22 | H21 | 180.0° | 179.8° |
| C24 | C23 | C22 | H20 | 180.0° | 179.9° |
| C23 | C22 | C21 | H19 | 179.9° | 179.9° |
| C22 | C23 | C24 | H22 | 179.8° | 179.8° |
| H2 | C03 | C04 | H3 | 0.0° | 0.0° |
| H5 | C08 | C09 | H6 | 0.1° | 0.0° |
| H8 | C12 | C13 | H9 | 0.8° | 0.0° |
| H11 | C15 | C16 | H13 | 56.6° | 54.3° |
| H11 | C15 | C16 | H14 | 62.7° | 65.7° |
| H12 | C15 | C16 | H13 | 175.9° | 174.9° |
| H12 | C15 | C16 | H14 | 56.7° | 54.9° |
| H13 | C16 | C17 | H15 | 55.7° | 63.8° |
| H13 | C16 | C17 | H16 | 175.1° | 176.5° |
| H14 | C16 | C17 | H15 | 63.6° | 56.3° |
| H14 | C16 | C17 | H16 | 55.8° | 63.5° |
| H15 | C17 | C18 | H17 | 48.6° | 63.7° |
| H16 | C17 | C18 | H17 | 168.0° | 176.5° |
| H17 | C18 | C25 | H23 | 164.2° | 175.2° |
| H17 | C18 | C25 | H24 | 45.6° | 54.4° |
| H18 | C20 | C21 | H19 | 0.1° | 0.0° |
| H19 | C21 | C22 | H20 | 0.0° | 0.1° |
| H20 | C22 | C23 | H21 | 0.0° | 0.0° |
| H21 | C23 | C24 | H22 | 0.2° | 0.1° |
| H25 | C26 | C27 | H26 | 0.5° | 0.0° |
