5K0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.36Å | 1.43Å | |
| C22 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.56Å | |
| C06 | C07 | sing | 1.48Å | 1.55Å | |
| C06 | C14 | doub | 1.34Å | 1.43Å | |
| C13 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | O11 | sing | 1.36Å | 1.43Å | |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | C20 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.54Å | 1.52Å | |
| C17 | C19 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| 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 | |
| C18 | 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 | 1.08Å | 1.08Å | |
| C22 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C22 | 120.7° | 119.9° |
| O01 | C02 | C03 | 120.5° | 119.9° |
| C02 | O01 | H1 | 109.5° | 114.0° |
| C02 | C22 | C21 | 120.5° | 120.1° |
| C22 | C02 | C03 | 118.8° | 120.2° |
| C02 | C22 | H24 | 119.8° | 120.0° |
| C22 | C21 | C05 | 121.6° | 119.9° |
| C22 | C21 | H23 | 119.2° | 120.0° |
| C21 | C22 | H24 | 119.8° | 119.9° |
| C02 | C03 | C04 | 120.4° | 120.0° |
| C02 | C03 | H2 | 119.8° | 120.0° |
| C21 | C05 | C04 | 117.6° | 119.8° |
| C21 | C05 | C06 | 119.4° | 120.0° |
| C05 | C21 | H23 | 119.2° | 120.1° |
| C03 | C04 | C05 | 121.1° | 120.0° |
| C04 | C03 | H2 | 119.8° | 120.0° |
| C03 | C04 | H3 | 119.4° | 120.0° |
| C04 | C05 | C06 | 122.9° | 120.1° |
| C05 | C04 | H3 | 119.4° | 120.0° |
| C05 | C06 | C07 | 115.7° | 120.0° |
| C05 | C06 | C14 | 123.7° | 120.0° |
| C07 | C06 | C14 | 120.1° | 120.0° |
| C06 | C07 | C13 | 122.8° | 120.1° |
| C06 | C07 | C08 | 118.9° | 120.0° |
| C06 | C14 | C15 | 125.9° | 120.8° |
| C06 | C14 | C20 | 121.5° | 120.9° |
| C07 | C13 | C12 | 120.5° | 119.9° |
| C13 | C07 | C08 | 118.4° | 119.9° |
| C07 | C13 | H9 | 119.8° | 120.1° |
| C13 | C12 | C10 | 120.4° | 120.1° |
| C13 | C12 | H8 | 119.8° | 119.9° |
| C12 | C13 | H9 | 119.8° | 120.0° |
| C07 | C08 | C09 | 121.4° | 119.9° |
| C07 | C08 | H5 | 119.3° | 120.0° |
| C12 | C10 | C09 | 119.3° | 120.2° |
| C12 | C10 | O11 | 120.7° | 119.9° |
| C10 | C12 | H8 | 119.8° | 120.0° |
| C08 | C09 | C10 | 120.0° | 120.0° |
| C09 | C08 | H5 | 119.3° | 120.0° |
| C08 | C09 | H6 | 120.0° | 120.0° |
| C09 | C10 | O11 | 120.0° | 119.9° |
| C10 | C09 | H6 | 120.0° | 120.0° |
| C10 | O11 | H7 | 109.5° | 114.0° |
| C14 | C15 | C16 | 113.3° | 108.5° |
| C15 | C14 | C20 | 109.9° | 118.3° |
| C14 | C15 | H11 | 108.5° | 109.6° |
| C14 | C15 | H12 | 108.5° | 109.6° |
| C15 | C16 | C17 | 116.2° | 109.4° |
| C16 | C15 | H11 | 108.5° | 109.6° |
| C16 | C15 | H12 | 108.5° | 109.6° |
| C15 | C16 | H13 | 107.8° | 109.5° |
| C15 | C16 | H14 | 107.7° | 109.5° |
| C14 | C20 | C19 | 108.8° | 108.3° |
| C14 | C20 | H21 | 109.6° | 109.6° |
| C14 | C20 | H22 | 109.6° | 109.6° |
| C16 | C17 | C19 | 115.8° | 109.8° |
| C16 | C17 | C18 | 109.7° | 109.4° |
| C17 | C16 | H13 | 107.7° | 109.5° |
| C17 | C16 | H14 | 107.8° | 109.5° |
| C16 | C17 | H15 | 107.8° | 109.4° |
| C20 | C19 | C17 | 113.2° | 109.4° |
| C20 | C19 | H19 | 108.5° | 109.6° |
| C20 | C19 | H20 | 108.5° | 109.5° |
| C19 | C20 | H21 | 109.7° | 109.8° |
| C19 | C20 | H22 | 109.6° | 109.7° |
| C19 | C17 | C18 | 108.0° | 109.4° |
| C19 | C17 | H15 | 107.7° | 109.4° |
| C17 | C19 | H19 | 108.5° | 109.5° |
| C17 | C19 | H20 | 108.5° | 109.5° |
| C18 | C17 | H15 | 107.6° | 109.4° |
| C17 | C18 | H16 | 109.5° | 109.5° |
| C17 | C18 | H17 | 109.5° | 109.5° |
| C17 | C18 | H18 | 109.5° | 109.4° |
| H11 | C15 | H12 | 109.5° | 109.8° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H16 | C18 | H18 | 109.4° | 109.4° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.4° |
| H21 | C20 | H22 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C22 | C03 | 179.8° | 179.7° |
| O01 | C02 | C22 | C21 | 179.9° | 179.7° |
| O01 | C02 | C03 | C04 | 179.9° | 180.0° |
| O01 | C02 | C03 | H2 | 0.2° | 0.0° |
| O01 | C02 | C22 | H24 | 0.1° | 0.0° |
| C02 | C22 | C21 | H24 | 180.0° | 179.7° |
| C02 | C22 | C21 | C05 | 0.5° | 0.6° |
| C22 | C02 | C03 | C04 | 0.3° | 0.3° |
| C22 | C02 | O01 | H1 | 180.0° | 90.3° |
| C22 | C02 | C03 | H2 | 179.6° | 179.7° |
| C02 | C22 | C21 | H23 | 179.5° | 179.7° |
| C21 | C22 | C02 | C03 | 0.2° | 0.6° |
| C22 | C21 | C05 | H23 | 180.0° | 179.8° |
| C22 | C21 | C05 | C04 | 1.0° | 0.3° |
| C22 | C21 | C05 | C06 | 179.6° | 179.7° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.8° | 0.1° |
| C03 | C02 | O01 | H1 | 0.2° | 90.0° |
| C02 | C03 | C04 | H3 | 179.1° | 180.0° |
| C03 | C02 | C22 | H24 | 179.8° | 179.7° |
| C21 | C05 | C04 | C03 | 1.1° | 0.0° |
| C21 | C05 | C04 | C06 | 178.6° | 180.0° |
| C21 | C05 | C06 | C07 | 40.1° | 115.1° |
| C21 | C05 | C06 | C14 | 132.1° | 65.0° |
| C21 | C05 | C04 | H3 | 178.8° | 180.0° |
| C05 | C21 | C22 | H24 | 179.5° | 179.7° |
| C03 | C04 | C05 | H3 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 179.7° | 180.0° |
| C04 | C05 | C06 | C07 | 138.4° | 64.9° |
| C04 | C05 | C06 | C14 | 49.3° | 115.0° |
| C05 | C04 | C03 | H2 | 179.1° | 180.0° |
| C04 | C05 | C21 | H23 | 179.1° | 179.9° |
| C05 | C06 | C07 | C14 | 172.6° | 179.9° |
| C05 | C06 | C07 | C13 | 114.0° | 114.7° |
| C05 | C06 | C07 | C08 | 64.5° | 65.1° |
| C05 | C06 | C14 | C15 | 3.0° | 0.3° |
| C05 | C06 | C14 | C20 | 156.4° | 179.9° |
| C06 | C05 | C04 | H3 | 0.3° | 0.0° |
| C06 | C05 | C21 | H23 | 0.4° | 0.0° |
| C06 | C07 | C13 | C08 | 178.5° | 179.7° |
| C06 | C07 | C13 | C12 | 179.1° | 179.7° |
| C06 | C07 | C08 | C09 | 179.3° | 180.0° |
| C07 | C06 | C14 | C15 | 168.9° | 179.8° |
| C07 | C06 | C14 | C20 | 31.6° | 0.0° |
| C06 | C07 | C08 | H5 | 0.7° | 0.0° |
| C06 | C07 | C13 | H9 | 0.9° | 0.0° |
| C14 | C06 | C07 | C13 | 58.5° | 65.3° |
| C14 | C06 | C07 | C08 | 123.0° | 115.0° |
| C06 | C14 | C15 | C20 | 161.4° | 179.8° |
| C06 | C14 | C15 | C16 | 159.7° | 128.7° |
| C06 | C14 | C20 | C19 | 126.6° | 128.6° |
| C06 | C14 | C15 | H11 | 79.7° | 9.0° |
| C06 | C14 | C15 | H12 | 39.1° | 111.6° |
| C06 | C14 | C20 | H21 | 6.6° | 111.6° |
| C06 | C14 | C20 | H22 | 113.6° | 8.9° |
| C07 | C13 | C12 | H9 | 180.0° | 179.7° |
| C07 | C13 | C12 | C10 | 0.2° | 0.6° |
| C13 | C07 | C08 | C09 | 0.7° | 0.3° |
| C13 | C07 | C08 | H5 | 179.3° | 179.7° |
| C07 | C13 | C12 | H8 | 179.8° | 179.7° |
| C12 | C13 | C07 | C08 | 0.6° | 0.5° |
| C13 | C12 | C10 | H8 | 180.0° | 179.7° |
| C13 | C12 | C10 | C09 | 0.1° | 0.3° |
| C13 | C12 | C10 | O11 | 179.7° | 179.7° |
| C07 | C08 | C09 | H5 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.4° | 0.0° |
| C07 | C08 | C09 | H6 | 179.6° | 179.9° |
| C08 | C07 | C13 | H9 | 179.4° | 179.8° |
| C12 | C10 | C09 | C08 | 0.0° | 0.1° |
| C12 | C10 | C09 | O11 | 179.9° | 179.9° |
| C12 | C10 | C09 | H6 | 180.0° | 180.0° |
| C12 | C10 | O11 | H7 | 180.0° | 90.0° |
| C10 | C12 | C13 | H9 | 179.8° | 179.7° |
| C08 | C09 | C10 | H6 | 180.0° | 179.9° |
| C08 | C09 | C10 | O11 | 179.8° | 180.0° |
| C10 | C09 | C08 | H5 | 179.6° | 180.0° |
| C09 | C10 | O11 | H7 | 0.1° | 90.1° |
| C09 | C10 | C12 | H8 | 179.9° | 180.0° |
| O11 | C10 | C09 | H6 | 0.2° | 0.1° |
| O11 | C10 | C12 | H8 | 0.3° | 0.0° |
| C14 | C15 | C16 | H11 | 120.6° | 119.7° |
| C14 | C15 | C16 | H12 | 120.6° | 119.7° |
| C14 | C15 | C16 | C17 | 14.8° | 54.6° |
| C15 | C14 | C20 | C19 | 71.1° | 51.6° |
| C14 | C15 | H11 | H12 | 118.2° | 120.5° |
| C14 | C15 | C16 | H13 | 106.1° | 65.4° |
| C14 | C15 | C16 | H14 | 135.8° | 174.6° |
| C15 | C14 | C20 | H21 | 169.0° | 68.2° |
| C15 | C14 | C20 | H22 | 48.8° | 171.3° |
| C16 | C15 | C14 | C20 | 38.9° | 51.6° |
| C15 | C16 | C17 | H13 | 121.0° | 120.0° |
| C15 | C16 | C17 | H14 | 121.0° | 119.9° |
| C15 | C16 | C17 | C19 | 39.1° | 63.6° |
| C15 | C16 | C17 | C18 | 161.7° | 176.3° |
| C16 | C15 | H11 | H12 | 118.2° | 120.5° |
| C15 | C16 | H13 | H14 | 116.9° | 120.0° |
| C15 | C16 | C17 | H15 | 81.5° | 56.5° |
| C14 | C20 | C19 | H21 | 119.9° | 119.6° |
| C14 | C20 | C19 | H22 | 119.9° | 119.6° |
| C14 | C20 | C19 | C17 | 45.8° | 54.9° |
| C20 | C14 | C15 | H11 | 81.7° | 171.3° |
| C20 | C14 | C15 | H12 | 159.5° | 68.1° |
| C14 | C20 | C19 | H19 | 74.8° | 65.2° |
| C14 | C20 | C19 | H20 | 166.3° | 174.8° |
| C14 | C20 | H21 | H22 | 120.3° | 120.4° |
| C16 | C17 | C19 | C20 | 7.6° | 63.7° |
| C16 | C17 | C19 | C18 | 123.4° | 120.1° |
| C16 | C17 | C19 | H15 | 120.7° | 120.1° |
| C16 | C17 | C18 | H15 | 117.0° | 119.8° |
| C17 | C16 | C15 | H11 | 135.4° | 174.3° |
| C17 | C16 | C15 | H12 | 105.7° | 65.1° |
| C17 | C16 | H13 | H14 | 116.9° | 120.1° |
| C16 | C17 | C18 | H16 | 180.0° | 60.0° |
| C16 | C17 | C18 | H17 | 60.0° | 180.0° |
| C16 | C17 | C18 | H18 | 60.0° | 60.0° |
| C16 | C17 | C19 | H19 | 128.2° | 56.4° |
| C16 | C17 | C19 | H20 | 112.9° | 176.4° |
| C20 | C19 | C17 | H19 | 120.6° | 120.1° |
| C20 | C19 | C17 | H20 | 120.5° | 119.9° |
| C20 | C19 | C17 | C18 | 131.1° | 176.2° |
| C20 | C19 | C17 | H15 | 113.0° | 56.3° |
| C20 | C19 | H19 | H20 | 118.3° | 120.1° |
| C19 | C20 | H21 | H22 | 120.3° | 120.7° |
| C19 | C17 | C18 | H15 | 116.0° | 119.9° |
| C19 | C17 | C16 | H13 | 81.8° | 56.4° |
| C19 | C17 | C16 | H14 | 160.1° | 176.5° |
| C19 | C17 | C18 | H16 | 53.0° | 179.7° |
| C19 | C17 | C18 | H17 | 67.1° | 59.6° |
| C19 | C17 | C18 | H18 | 173.0° | 60.3° |
| C17 | C19 | H19 | H20 | 118.3° | 120.0° |
| C17 | C19 | C20 | H21 | 165.7° | 64.8° |
| C17 | C19 | C20 | H22 | 74.1° | 174.5° |
| C18 | C17 | C16 | H13 | 40.7° | 63.7° |
| C18 | C17 | C16 | H14 | 77.4° | 56.4° |
| C17 | C18 | H16 | H17 | 120.0° | 120.0° |
| C17 | C18 | H16 | H18 | 120.0° | 119.9° |
| C17 | C18 | H17 | H18 | 120.0° | 120.0° |
| C18 | C17 | C19 | H19 | 108.4° | 63.7° |
| C18 | C17 | C19 | H20 | 10.5° | 56.3° |
| H2 | C03 | C04 | H3 | 0.9° | 0.0° |
| H5 | C08 | C09 | H6 | 0.4° | 0.1° |
| H8 | C12 | C13 | H9 | 0.2° | 0.0° |
| H11 | C15 | C16 | H13 | 14.5° | 54.3° |
| H11 | C15 | C16 | H14 | 103.6° | 65.7° |
| H12 | C15 | C16 | H13 | 133.3° | 174.9° |
| H12 | C15 | C16 | H14 | 15.3° | 54.9° |
| H13 | C16 | C17 | H15 | 157.6° | 176.5° |
| H14 | C16 | C17 | H15 | 39.5° | 63.4° |
| H15 | C17 | C18 | H16 | 63.0° | 59.8° |
| H15 | C17 | C18 | H17 | 177.0° | 60.3° |
| H15 | C17 | C18 | H18 | 57.0° | 179.8° |
| H15 | C17 | C19 | H19 | 7.5° | 176.5° |
| H15 | C17 | C19 | H20 | 126.4° | 63.6° |
| H16 | C18 | H17 | H18 | 120.0° | 120.0° |
| H19 | C19 | C20 | H21 | 45.1° | 175.2° |
| H19 | C19 | C20 | H22 | 165.3° | 54.5° |
| H20 | C19 | C20 | H21 | 73.8° | 55.1° |
| H20 | C19 | C20 | H22 | 46.4° | 65.6° |
| H23 | C21 | C22 | H24 | 0.5° | 0.1° |






