5JY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.36Å | 1.41Å | |
| C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.52Å | |
| C06 | C07 | sing | 1.48Å | 1.52Å | |
| C06 | C14 | doub | 1.34Å | 1.36Å | |
| C13 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O11 | sing | 1.36Å | 1.41Å | |
| C21 | C14 | sing | 1.51Å | 1.51Å | |
| C21 | C20 | sing | 1.54Å | 1.51Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C20 | C17 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| 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 | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.08Å | 1.08Å | |
| C23 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 120.1° | 119.9° |
| O01 | C02 | C23 | 119.7° | 119.9° |
| C02 | O01 | H1 | 109.5° | 113.9° |
| C03 | C02 | C23 | 120.1° | 120.1° |
| C02 | C03 | C04 | 119.8° | 120.1° |
| C02 | C03 | H2 | 120.1° | 120.0° |
| C02 | C23 | C22 | 119.8° | 120.1° |
| C02 | C23 | H26 | 120.1° | 119.9° |
| C03 | C04 | C05 | 120.5° | 120.0° |
| C04 | C03 | H2 | 120.1° | 120.0° |
| C03 | C04 | H3 | 119.8° | 120.1° |
| C23 | C22 | C05 | 120.7° | 120.0° |
| C23 | C22 | H25 | 119.7° | 120.0° |
| C22 | C23 | H26 | 120.1° | 120.0° |
| C04 | C05 | C22 | 119.1° | 119.8° |
| C04 | C05 | C06 | 118.5° | 120.1° |
| C05 | C04 | H3 | 119.8° | 120.0° |
| C22 | C05 | C06 | 122.3° | 120.1° |
| C05 | C22 | H25 | 119.7° | 120.1° |
| C05 | C06 | C07 | 115.4° | 120.0° |
| C05 | C06 | C14 | 123.4° | 120.0° |
| C07 | C06 | C14 | 120.9° | 120.0° |
| C06 | C07 | C13 | 121.1° | 120.1° |
| C06 | C07 | C08 | 119.3° | 120.0° |
| C06 | C14 | C21 | 123.9° | 120.8° |
| C06 | C14 | C15 | 122.0° | 120.9° |
| C07 | C13 | C12 | 120.2° | 119.9° |
| C13 | C07 | C08 | 119.5° | 119.9° |
| C07 | C13 | H9 | 119.9° | 120.0° |
| C13 | C12 | C10 | 119.9° | 120.1° |
| C13 | C12 | H8 | 120.0° | 120.0° |
| C12 | C13 | H9 | 119.9° | 120.0° |
| C07 | C08 | C09 | 120.5° | 119.9° |
| C07 | C08 | H5 | 119.8° | 120.0° |
| C12 | C10 | C09 | 120.1° | 120.1° |
| C12 | C10 | O11 | 120.0° | 120.0° |
| C10 | C12 | H8 | 120.1° | 119.9° |
| C08 | C09 | C10 | 119.8° | 120.1° |
| C09 | C08 | H5 | 119.8° | 120.1° |
| C08 | C09 | H6 | 120.1° | 120.0° |
| C09 | C10 | O11 | 119.9° | 119.9° |
| C10 | C09 | H6 | 120.1° | 120.0° |
| C10 | O11 | H7 | 109.5° | 114.0° |
| C14 | C21 | C20 | 112.4° | 108.3° |
| C21 | C14 | C15 | 113.9° | 118.3° |
| C14 | C21 | H23 | 108.8° | 109.6° |
| C14 | C21 | H24 | 108.7° | 109.7° |
| C21 | C20 | C17 | 111.7° | 109.3° |
| C21 | C20 | H21 | 108.9° | 109.6° |
| C21 | C20 | H22 | 108.9° | 109.5° |
| C20 | C21 | H23 | 108.7° | 109.8° |
| C20 | C21 | H24 | 108.7° | 109.7° |
| C14 | C15 | C16 | 111.2° | 108.6° |
| C14 | C15 | H11 | 109.1° | 109.6° |
| C14 | C15 | H12 | 109.0° | 109.6° |
| C20 | C17 | C16 | 111.7° | 109.8° |
| C20 | C17 | C18 | 109.0° | 109.4° |
| C20 | C17 | H15 | 108.9° | 109.4° |
| C17 | C20 | H21 | 108.9° | 109.5° |
| C17 | C20 | H22 | 108.9° | 109.5° |
| C15 | C16 | C17 | 111.8° | 109.4° |
| C16 | C15 | H11 | 109.0° | 109.6° |
| C16 | C15 | H12 | 109.1° | 109.7° |
| C15 | C16 | H13 | 108.9° | 109.4° |
| C15 | C16 | H14 | 108.9° | 109.5° |
| C16 | C17 | C18 | 109.6° | 109.4° |
| C17 | C16 | H13 | 108.9° | 109.5° |
| C17 | C16 | H14 | 108.9° | 109.5° |
| C16 | C17 | H15 | 108.8° | 109.4° |
| C17 | C18 | C19 | 112.2° | 109.5° |
| C18 | C17 | H15 | 108.9° | 109.4° |
| C17 | C18 | H16 | 108.8° | 109.5° |
| C17 | C18 | H17 | 108.8° | 109.5° |
| C19 | C18 | H16 | 108.8° | 109.5° |
| C19 | C18 | H17 | 108.8° | 109.4° |
| C18 | C19 | H18 | 109.5° | 109.5° |
| C18 | C19 | H19 | 109.5° | 109.4° |
| C18 | C19 | H20 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.4° | 109.7° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H18 | C19 | H19 | 109.5° | 109.5° |
| H18 | C19 | H20 | 109.4° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.5° |
| H21 | C20 | H22 | 109.5° | 109.5° |
| H23 | C21 | H24 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C23 | 179.8° | 179.7° |
| O01 | C02 | C03 | C04 | 179.9° | 180.0° |
| O01 | C02 | C23 | C22 | 179.7° | 179.8° |
| O01 | C02 | C03 | H2 | 0.1° | 0.0° |
| O01 | C02 | C23 | H26 | 0.3° | 0.0° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C03 | C02 | C23 | C22 | 0.5° | 0.5° |
| C02 | C03 | C04 | C05 | 0.4° | 0.0° |
| C03 | C02 | O01 | H1 | 180.0° | 90.0° |
| C02 | C03 | C04 | H3 | 179.6° | 179.9° |
| C03 | C02 | C23 | H26 | 179.5° | 179.7° |
| C23 | C02 | C03 | C04 | 0.1° | 0.3° |
| C02 | C23 | C22 | H26 | 180.0° | 179.8° |
| C02 | C23 | C22 | C05 | 1.1° | 0.5° |
| C23 | C02 | O01 | H1 | 0.2° | 90.3° |
| C23 | C02 | C03 | H2 | 179.9° | 179.7° |
| C02 | C23 | C22 | H25 | 178.9° | 179.7° |
| C03 | C04 | C05 | H3 | 180.0° | 180.0° |
| C03 | C04 | C05 | C22 | 1.0° | 0.0° |
| C03 | C04 | C05 | C06 | 179.3° | 180.0° |
| C23 | C22 | C05 | C04 | 1.4° | 0.2° |
| C23 | C22 | C05 | H25 | 180.0° | 179.8° |
| C23 | C22 | C05 | C06 | 179.6° | 179.8° |
| C04 | C05 | C22 | C06 | 178.2° | 180.0° |
| C04 | C05 | C06 | C07 | 37.9° | 65.0° |
| C04 | C05 | C06 | C14 | 136.1° | 115.0° |
| C05 | C04 | C03 | H2 | 179.6° | 180.0° |
| C04 | C05 | C22 | H25 | 178.6° | 180.0° |
| C22 | C05 | C06 | C07 | 140.3° | 115.0° |
| C22 | C05 | C06 | C14 | 45.7° | 65.0° |
| C22 | C05 | C04 | H3 | 178.9° | 180.0° |
| C05 | C22 | C23 | H26 | 178.8° | 179.7° |
| C05 | C06 | C07 | C14 | 174.2° | 180.0° |
| C05 | C06 | C07 | C13 | 110.6° | 114.7° |
| C05 | C06 | C07 | C08 | 67.8° | 65.0° |
| C05 | C06 | C14 | C21 | 17.7° | 0.3° |
| C05 | C06 | C14 | C15 | 166.1° | 180.0° |
| C06 | C05 | C04 | H3 | 0.7° | 0.0° |
| C06 | C05 | C22 | H25 | 0.4° | 0.0° |
| C06 | C07 | C13 | C08 | 178.5° | 179.6° |
| C06 | C07 | C13 | C12 | 179.4° | 179.7° |
| C06 | C07 | C08 | C09 | 179.3° | 180.0° |
| C07 | C06 | C14 | C21 | 156.0° | 179.7° |
| C07 | C06 | C14 | C15 | 20.2° | 0.0° |
| C06 | C07 | C08 | H5 | 0.7° | 0.1° |
| C06 | C07 | C13 | H9 | 0.6° | 0.0° |
| C14 | C06 | C07 | C13 | 63.5° | 65.3° |
| C14 | C06 | C07 | C08 | 118.0° | 115.1° |
| C06 | C14 | C21 | C15 | 176.4° | 179.8° |
| C06 | C14 | C21 | C20 | 125.5° | 128.6° |
| C06 | C14 | C15 | C16 | 125.2° | 128.6° |
| C06 | C14 | C15 | H11 | 4.9° | 8.9° |
| C06 | C14 | C15 | H12 | 114.6° | 111.6° |
| C06 | C14 | C21 | H23 | 114.0° | 111.6° |
| C06 | C14 | C21 | H24 | 5.1° | 9.0° |
| C07 | C13 | C12 | H9 | 180.0° | 179.7° |
| C07 | C13 | C12 | C10 | 0.6° | 0.6° |
| C13 | C07 | C08 | C09 | 0.8° | 0.4° |
| C13 | C07 | C08 | H5 | 179.2° | 179.8° |
| C07 | C13 | C12 | H8 | 179.4° | 179.7° |
| C12 | C13 | C07 | C08 | 0.9° | 0.7° |
| C13 | C12 | C10 | H8 | 180.0° | 179.7° |
| C13 | C12 | C10 | C09 | 0.1° | 0.3° |
| C13 | C12 | C10 | O11 | 179.8° | 179.7° |
| C07 | C08 | C09 | H5 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.3° | 0.1° |
| C07 | C08 | C09 | H6 | 179.7° | 180.0° |
| C08 | C07 | C13 | H9 | 179.1° | 179.6° |
| C12 | C10 | C09 | C08 | 0.1° | 0.0° |
| C12 | C10 | C09 | O11 | 179.9° | 180.0° |
| C12 | C10 | C09 | H6 | 179.9° | 180.0° |
| C12 | C10 | O11 | H7 | 180.0° | 89.9° |
| C10 | C12 | C13 | H9 | 179.4° | 179.7° |
| C08 | C09 | C10 | H6 | 180.0° | 179.9° |
| C08 | C09 | C10 | O11 | 180.0° | 179.9° |
| C10 | C09 | C08 | H5 | 179.7° | 179.9° |
| C09 | C10 | O11 | H7 | 0.1° | 90.1° |
| C09 | C10 | C12 | H8 | 179.9° | 180.0° |
| O11 | C10 | C09 | H6 | 0.0° | 0.0° |
| O11 | C10 | C12 | H8 | 0.2° | 0.0° |
| C14 | C21 | C20 | H23 | 120.5° | 119.7° |
| C14 | C21 | C20 | H24 | 120.4° | 119.7° |
| C14 | C21 | C20 | C17 | 51.6° | 54.8° |
| C21 | C14 | C15 | C16 | 51.4° | 51.6° |
| C21 | C14 | C15 | H11 | 171.6° | 171.3° |
| C21 | C14 | C15 | H12 | 68.9° | 68.2° |
| C14 | C21 | C20 | H21 | 172.0° | 65.2° |
| C14 | C21 | C20 | H22 | 68.7° | 174.7° |
| C14 | C21 | H23 | H24 | 118.6° | 120.5° |
| C20 | C21 | C14 | C15 | 50.9° | 51.6° |
| C21 | C20 | C17 | H21 | 120.3° | 120.1° |
| C21 | C20 | C17 | H22 | 120.3° | 119.9° |
| C21 | C20 | C17 | C16 | 54.3° | 63.8° |
| C21 | C20 | C17 | C18 | 175.5° | 176.2° |
| C21 | C20 | C17 | H15 | 65.8° | 56.3° |
| C21 | C20 | H21 | H22 | 119.0° | 120.1° |
| C20 | C21 | H23 | H24 | 118.7° | 120.6° |
| C14 | C15 | C16 | H11 | 120.3° | 119.7° |
| C14 | C15 | C16 | H12 | 120.3° | 119.7° |
| C14 | C15 | C16 | C17 | 53.3° | 54.6° |
| C14 | C15 | H11 | H12 | 119.2° | 120.4° |
| C14 | C15 | C16 | H13 | 67.1° | 65.3° |
| C14 | C15 | C16 | H14 | 173.6° | 174.6° |
| C15 | C14 | C21 | H23 | 69.5° | 68.1° |
| C15 | C14 | C21 | H24 | 171.4° | 171.3° |
| C20 | C17 | C16 | C15 | 55.5° | 63.6° |
| C20 | C17 | C16 | C18 | 120.9° | 120.0° |
| C20 | C17 | C16 | H15 | 120.2° | 120.1° |
| C20 | C17 | C18 | H15 | 118.7° | 119.8° |
| C20 | C17 | C18 | C19 | 85.6° | 64.7° |
| C20 | C17 | C16 | H13 | 64.9° | 56.3° |
| C20 | C17 | C16 | H14 | 175.8° | 176.4° |
| C20 | C17 | C18 | H16 | 34.8° | 55.4° |
| C20 | C17 | C18 | H17 | 154.0° | 175.4° |
| C17 | C20 | H21 | H22 | 119.0° | 120.0° |
| C17 | C20 | C21 | H23 | 68.8° | 64.8° |
| C17 | C20 | C21 | H24 | 172.1° | 174.5° |
| C15 | C16 | C17 | H13 | 120.3° | 119.9° |
| C15 | C16 | C17 | H14 | 120.3° | 120.0° |
| C15 | C16 | C17 | C18 | 176.3° | 176.3° |
| C16 | C15 | H11 | H12 | 119.2° | 120.5° |
| C15 | C16 | H13 | H14 | 118.9° | 120.1° |
| C15 | C16 | C17 | H15 | 64.7° | 56.5° |
| C16 | C17 | C18 | H15 | 118.9° | 119.9° |
| C16 | C17 | C18 | C19 | 151.9° | 175.0° |
| C17 | C16 | C15 | H11 | 173.6° | 174.4° |
| C17 | C16 | C15 | H12 | 67.0° | 65.1° |
| C17 | C16 | H13 | H14 | 119.0° | 120.1° |
| C16 | C17 | C18 | H16 | 87.7° | 65.0° |
| C16 | C17 | C18 | H17 | 31.5° | 55.0° |
| C16 | C17 | C20 | H21 | 174.6° | 56.3° |
| C16 | C17 | C20 | H22 | 66.0° | 176.4° |
| C17 | C18 | C19 | H16 | 120.4° | 120.1° |
| C17 | C18 | C19 | H17 | 120.4° | 120.0° |
| C18 | C17 | C16 | H13 | 56.0° | 63.8° |
| C18 | C17 | C16 | H14 | 63.3° | 56.4° |
| C17 | C18 | H16 | H17 | 118.7° | 120.0° |
| C17 | C18 | C19 | H18 | 180.0° | 59.9° |
| C17 | C18 | C19 | H19 | 60.0° | 60.0° |
| C17 | C18 | C19 | H20 | 60.0° | 180.0° |
| C18 | C17 | C20 | H21 | 64.2° | 63.7° |
| C18 | C17 | C20 | H22 | 55.2° | 56.3° |
| C19 | C18 | C17 | H15 | 33.0° | 55.1° |
| C19 | C18 | H16 | H17 | 118.8° | 119.9° |
| C18 | C19 | H18 | H19 | 120.0° | 119.9° |
| C18 | C19 | H18 | H20 | 120.0° | 120.1° |
| C18 | C19 | H19 | H20 | 120.0° | 120.0° |
| H2 | C03 | C04 | H3 | 0.4° | 0.0° |
| H5 | C08 | C09 | H6 | 0.3° | 0.1° |
| H8 | C12 | C13 | H9 | 0.6° | 0.0° |
| H11 | C15 | C16 | H13 | 53.2° | 54.4° |
| H11 | C15 | C16 | H14 | 66.1° | 65.7° |
| H12 | C15 | C16 | H13 | 172.7° | 175.0° |
| H12 | C15 | C16 | H14 | 53.4° | 54.9° |
| H13 | C16 | C17 | H15 | 175.0° | 176.4° |
| H14 | C16 | C17 | H15 | 55.6° | 63.5° |
| H15 | C17 | C18 | H16 | 153.4° | 175.2° |
| H15 | C17 | C18 | H17 | 87.4° | 64.8° |
| H15 | C17 | C20 | H21 | 54.5° | 176.5° |
| H15 | C17 | C20 | H22 | 173.9° | 63.5° |
| H16 | C18 | C19 | H18 | 59.6° | 180.0° |
| H16 | C18 | C19 | H19 | 179.6° | 60.1° |
| H16 | C18 | C19 | H20 | 60.4° | 59.9° |
| H17 | C18 | C19 | H18 | 59.6° | 60.1° |
| H17 | C18 | C19 | H19 | 60.4° | 180.0° |
| H17 | C18 | C19 | H20 | 179.6° | 60.0° |
| H18 | C19 | H19 | H20 | 120.0° | 120.0° |
| H21 | C20 | C21 | H23 | 51.5° | 175.2° |
| H21 | C20 | C21 | H24 | 67.6° | 54.5° |
| H22 | C20 | C21 | H23 | 170.9° | 55.1° |
| H22 | C20 | C21 | H24 | 51.7° | 65.6° |
| H25 | C22 | C23 | H26 | 1.1° | 0.1° |
