5HZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C20 | sing | 1.36Å | 1.36Å | |
| C19 | C20 | doub | 1.39Å | 1.34Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.35Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.34Å | Aromatic |
| C18 | C12 | doub | 1.39Å | 1.35Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.34Å | Aromatic |
| C12 | C22 | sing | 1.39Å | 1.35Å | Aromatic |
| C12 | C10 | sing | 1.48Å | 1.37Å | |
| C17 | C16 | doub | 1.38Å | 1.34Å | Aromatic |
| C17 | C11 | sing | 1.39Å | 1.35Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.37Å | |
| C10 | C09 | doub | 1.34Å | 1.37Å | |
| C11 | C13 | doub | 1.39Å | 1.36Å | Aromatic |
| C15 | O02 | sing | 1.36Å | 1.36Å | |
| C15 | C14 | doub | 1.39Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.34Å | Aromatic |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| C05 | C06 | sing | 1.52Å | 1.53Å | |
| C09 | C04 | sing | 1.52Å | 1.53Å | |
| C09 | C08 | sing | 1.52Å | 1.53Å | |
| C04 | C03 | sing | 1.53Å | 1.55Å | |
| C06 | C07 | sing | 1.52Å | 1.54Å | |
| C03 | C02 | sing | 1.52Å | 1.54Å | |
| C08 | C07 | sing | 1.53Å | 1.55Å | |
| C08 | C01 | sing | 1.53Å | 1.54Å | |
| C01 | C02 | sing | 1.52Å | 1.53Å | |
| C01 | H1 | sing | 1.10Å | 1.10Å | |
| C01 | H2 | sing | 1.10Å | 1.10Å | |
| C02 | H3 | sing | 1.08Å | 1.10Å | |
| C02 | H4 | sing | 1.11Å | 1.10Å | |
| C03 | H5 | sing | 1.10Å | 1.10Å | |
| C03 | H6 | sing | 1.10Å | 1.10Å | |
| C04 | H7 | sing | 1.10Å | 1.10Å | |
| C05 | H8 | sing | 1.10Å | 1.10Å | |
| C05 | H9 | sing | 1.10Å | 1.10Å | |
| C06 | H10 | sing | 1.08Å | 1.10Å | |
| C06 | H11 | sing | 1.11Å | 1.10Å | |
| C07 | H12 | sing | 1.10Å | 1.10Å | |
| C07 | H13 | sing | 1.10Å | 1.10Å | |
| C08 | H14 | sing | 1.10Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H24 | sing | 1.08Å | 1.08Å | |
| O01 | H25 | sing | 0.97Å | 0.95Å | |
| O02 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C20 | C19 | 122.2° | 119.9° |
| O01 | C20 | C21 | 121.0° | 120.0° |
| C20 | O01 | H25 | 109.5° | 113.9° |
| C20 | C19 | C18 | 121.4° | 120.1° |
| C19 | C20 | C21 | 116.8° | 120.1° |
| C20 | C19 | H22 | 119.3° | 119.9° |
| C19 | C18 | C12 | 122.8° | 119.9° |
| C19 | C18 | H21 | 118.6° | 120.1° |
| C18 | C19 | H22 | 119.3° | 119.9° |
| C20 | C21 | C22 | 121.3° | 120.1° |
| C20 | C21 | H23 | 119.4° | 119.9° |
| C18 | C12 | C22 | 114.6° | 119.9° |
| C18 | C12 | C10 | 120.7° | 120.0° |
| C12 | C18 | H21 | 118.6° | 120.1° |
| C21 | C22 | C12 | 123.1° | 119.9° |
| C22 | C21 | H23 | 119.4° | 120.0° |
| C21 | C22 | H24 | 118.5° | 120.0° |
| C22 | C12 | C10 | 124.7° | 120.1° |
| C12 | C22 | H24 | 118.4° | 120.0° |
| C12 | C10 | C11 | 115.2° | 120.0° |
| C12 | C10 | C09 | 124.2° | 120.0° |
| C16 | C17 | C11 | 123.1° | 120.0° |
| C17 | C16 | C15 | 121.3° | 120.0° |
| C17 | C16 | H19 | 119.4° | 120.0° |
| C16 | C17 | H20 | 118.4° | 120.0° |
| C17 | C11 | C10 | 124.0° | 120.1° |
| C17 | C11 | C13 | 114.8° | 119.8° |
| C11 | C17 | H20 | 118.5° | 120.0° |
| C16 | C15 | O02 | 121.3° | 119.9° |
| C16 | C15 | C14 | 116.7° | 120.2° |
| C15 | C16 | H19 | 119.4° | 120.0° |
| C11 | C10 | C09 | 120.5° | 120.0° |
| C10 | C11 | C13 | 121.2° | 120.1° |
| C10 | C09 | C04 | 128.2° | 123.1° |
| C10 | C09 | C08 | 125.0° | 123.2° |
| C11 | C13 | C14 | 122.4° | 119.9° |
| C11 | C13 | H17 | 118.8° | 120.0° |
| O02 | C15 | C14 | 122.1° | 119.9° |
| C15 | O02 | H26 | 109.5° | 114.0° |
| C15 | C14 | C13 | 121.7° | 120.1° |
| C15 | C14 | H18 | 119.1° | 120.0° |
| C14 | C13 | H17 | 118.8° | 120.0° |
| C13 | C14 | H18 | 119.1° | 119.9° |
| C04 | C05 | C06 | 115.6° | 112.8° |
| C05 | C04 | C09 | 108.1° | 107.9° |
| C05 | C04 | C03 | 115.1° | 111.8° |
| C05 | C04 | H7 | 106.7° | 109.9° |
| C04 | C05 | H8 | 107.9° | 109.2° |
| C04 | C05 | H9 | 107.9° | 109.2° |
| C05 | C06 | C07 | 114.3° | 113.5° |
| C06 | C05 | H8 | 107.9° | 109.0° |
| C06 | C05 | H9 | 107.9° | 109.1° |
| C05 | C06 | H10 | 108.2° | 112.1° |
| C05 | C06 | H11 | 108.2° | 106.7° |
| C04 | C09 | C08 | 106.3° | 113.7° |
| C09 | C04 | C03 | 112.8° | 107.8° |
| C09 | C04 | H7 | 106.9° | 109.5° |
| C09 | C08 | C07 | 113.1° | 107.8° |
| C09 | C08 | C01 | 108.0° | 107.8° |
| C09 | C08 | H14 | 106.8° | 109.5° |
| C04 | C03 | C02 | 117.0° | 112.7° |
| C04 | C03 | H5 | 107.6° | 109.2° |
| C04 | C03 | H6 | 107.5° | 109.2° |
| C03 | C04 | H7 | 106.7° | 109.9° |
| C06 | C07 | C08 | 117.2° | 112.7° |
| C07 | C06 | H10 | 108.2° | 112.2° |
| C07 | C06 | H11 | 108.3° | 106.7° |
| C06 | C07 | H12 | 107.5° | 109.1° |
| C06 | C07 | H13 | 107.5° | 109.1° |
| C03 | C02 | C01 | 113.3° | 113.4° |
| C03 | C02 | H3 | 108.5° | 112.1° |
| C03 | C02 | H4 | 108.5° | 106.7° |
| C02 | C03 | H5 | 107.5° | 109.1° |
| C02 | C03 | H6 | 107.6° | 109.1° |
| C07 | C08 | C01 | 115.3° | 111.7° |
| C08 | C07 | H12 | 107.5° | 109.1° |
| C08 | C07 | H13 | 107.5° | 109.2° |
| C07 | C08 | H14 | 106.6° | 110.0° |
| C08 | C01 | C02 | 114.8° | 112.8° |
| C08 | C01 | H1 | 108.1° | 109.2° |
| C08 | C01 | H2 | 108.1° | 109.2° |
| C01 | C08 | H14 | 106.6° | 110.0° |
| C02 | C01 | H1 | 108.1° | 109.1° |
| C02 | C01 | H2 | 108.2° | 109.0° |
| C01 | C02 | H3 | 108.5° | 112.2° |
| C01 | C02 | H4 | 108.5° | 106.6° |
| H1 | C01 | H2 | 109.5° | 107.5° |
| H3 | C02 | H4 | 109.5° | 105.1° |
| H5 | C03 | H6 | 109.5° | 107.5° |
| H8 | C05 | H9 | 109.5° | 107.5° |
| H10 | C06 | H11 | 109.5° | 105.0° |
| H12 | C07 | H13 | 109.5° | 107.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C20 | C19 | C21 | 179.9° | 179.9° |
| O01 | C20 | C19 | C18 | 180.0° | 180.0° |
| O01 | C20 | C21 | C22 | 179.7° | 179.9° |
| O01 | C20 | C19 | H22 | 0.0° | 0.0° |
| O01 | C20 | C21 | H23 | 0.3° | 0.0° |
| C20 | C19 | C18 | H22 | 180.0° | 180.0° |
| C20 | C19 | C18 | C12 | 0.2° | 0.0° |
| C19 | C20 | C21 | C22 | 0.4° | 0.1° |
| C20 | C19 | C18 | H21 | 179.8° | 180.0° |
| C19 | C20 | C21 | H23 | 179.6° | 180.0° |
| C19 | C20 | O01 | H25 | 180.0° | 90.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C19 | C18 | C12 | H21 | 180.0° | 179.9° |
| C19 | C18 | C12 | C22 | 0.6° | 0.0° |
| C19 | C18 | C12 | C10 | 179.7° | 179.8° |
| C20 | C21 | C22 | H23 | 180.0° | 179.9° |
| C20 | C21 | C22 | C12 | 0.9° | 0.1° |
| C21 | C20 | C19 | H22 | 179.9° | 179.9° |
| C20 | C21 | C22 | H24 | 179.1° | 179.7° |
| C21 | C20 | O01 | H25 | 0.1° | 90.1° |
| C18 | C12 | C22 | C21 | 0.9° | 0.1° |
| C18 | C12 | C22 | C10 | 179.1° | 179.7° |
| C18 | C12 | C10 | C11 | 46.9° | 115.3° |
| C18 | C12 | C10 | C09 | 136.2° | 64.8° |
| C12 | C18 | C19 | H22 | 179.8° | 180.0° |
| C18 | C12 | C22 | H24 | 179.1° | 179.8° |
| C21 | C22 | C12 | H24 | 180.0° | 179.8° |
| C21 | C22 | C12 | C10 | 180.0° | 179.8° |
| C22 | C12 | C10 | C11 | 132.1° | 65.0° |
| C22 | C12 | C10 | C09 | 44.8° | 115.0° |
| C22 | C12 | C18 | H21 | 179.4° | 180.0° |
| C12 | C22 | C21 | H23 | 179.1° | 180.0° |
| C12 | C10 | C11 | C17 | 110.9° | 114.7° |
| C12 | C10 | C11 | C09 | 177.0° | 180.0° |
| C12 | C10 | C11 | C13 | 68.8° | 65.0° |
| C12 | C10 | C09 | C04 | 22.0° | 0.0° |
| C12 | C10 | C09 | C08 | 167.7° | 180.0° |
| C10 | C12 | C18 | H21 | 0.3° | 0.3° |
| C10 | C12 | C22 | H24 | 0.0° | 0.0° |
| C16 | C17 | C11 | H20 | 180.0° | 179.4° |
| C17 | C16 | C15 | H19 | 180.0° | 179.8° |
| C16 | C17 | C11 | C10 | 179.9° | 179.8° |
| C16 | C17 | C11 | C13 | 0.4° | 0.5° |
| C17 | C16 | C15 | O02 | 179.9° | 179.7° |
| C17 | C16 | C15 | C14 | 0.2° | 0.2° |
| C11 | C17 | C16 | C15 | 0.3° | 0.5° |
| C17 | C11 | C10 | C13 | 179.7° | 179.7° |
| C17 | C11 | C10 | C09 | 72.1° | 65.3° |
| C17 | C11 | C13 | C14 | 0.3° | 0.2° |
| C17 | C11 | C13 | H17 | 179.8° | 179.7° |
| C11 | C17 | C16 | H19 | 179.6° | 179.7° |
| C16 | C15 | O02 | C14 | 179.9° | 179.9° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C16 | C15 | C14 | H18 | 179.9° | 180.0° |
| C15 | C16 | C17 | H20 | 179.7° | 180.0° |
| C16 | C15 | O02 | H26 | 180.0° | 90.0° |
| C10 | C11 | C13 | C14 | 180.0° | 179.9° |
| C11 | C10 | C09 | C04 | 161.3° | 180.0° |
| C11 | C10 | C09 | C08 | 9.0° | 0.0° |
| C10 | C11 | C13 | H17 | 0.0° | 0.0° |
| C10 | C11 | C17 | H20 | 0.1° | 0.4° |
| C09 | C10 | C11 | C13 | 108.2° | 115.0° |
| C10 | C09 | C04 | C05 | 103.6° | 119.7° |
| C10 | C09 | C04 | C08 | 171.8° | 180.0° |
| C10 | C09 | C04 | C03 | 128.0° | 119.5° |
| C10 | C09 | C08 | C07 | 111.3° | 119.6° |
| C10 | C09 | C08 | C01 | 119.9° | 119.6° |
| C10 | C09 | C04 | H7 | 11.0° | 0.1° |
| C10 | C09 | C08 | H14 | 5.6° | 0.0° |
| C11 | C13 | C14 | C15 | 0.1° | 0.1° |
| C11 | C13 | C14 | H17 | 180.0° | 179.9° |
| C11 | C13 | C14 | H18 | 179.9° | 180.0° |
| C13 | C11 | C17 | H20 | 179.7° | 180.0° |
| O02 | C15 | C14 | C13 | 180.0° | 180.0° |
| O02 | C15 | C14 | H18 | 0.0° | 0.1° |
| O02 | C15 | C16 | H19 | 0.1° | 0.1° |
| C15 | C14 | C13 | H18 | 180.0° | 179.9° |
| C15 | C14 | C13 | H17 | 179.9° | 180.0° |
| C14 | C15 | C16 | H19 | 179.8° | 180.0° |
| C14 | C15 | O02 | H26 | 0.1° | 90.0° |
| C04 | C05 | C06 | H8 | 120.9° | 121.4° |
| C04 | C05 | C06 | H9 | 120.9° | 121.5° |
| C05 | C04 | C09 | C03 | 128.4° | 120.8° |
| C05 | C04 | C09 | H7 | 114.6° | 119.6° |
| C05 | C04 | C09 | C08 | 68.2° | 60.3° |
| C05 | C04 | C03 | H7 | 118.2° | 122.4° |
| C04 | C05 | C06 | C07 | 34.0° | 50.3° |
| C05 | C04 | C03 | C02 | 82.7° | 64.8° |
| C05 | C04 | C03 | H5 | 156.3° | 56.5° |
| C05 | C04 | C03 | H6 | 38.4° | 173.8° |
| C04 | C05 | H8 | H9 | 117.2° | 118.3° |
| C04 | C05 | C06 | H10 | 86.7° | 78.1° |
| C04 | C05 | C06 | H11 | 154.8° | 167.5° |
| C06 | C05 | C04 | C09 | 56.6° | 53.3° |
| C06 | C05 | C04 | C03 | 70.5° | 65.0° |
| C05 | C06 | C07 | H10 | 120.7° | 128.4° |
| C05 | C06 | C07 | H11 | 120.7° | 117.2° |
| C05 | C06 | C07 | C08 | 25.2° | 50.4° |
| C06 | C05 | C04 | H7 | 171.4° | 172.6° |
| C06 | C05 | H8 | H9 | 117.2° | 118.1° |
| C05 | C06 | H10 | H11 | 117.8° | 115.4° |
| C05 | C06 | C07 | H12 | 146.3° | 171.8° |
| C05 | C06 | C07 | H13 | 95.9° | 71.1° |
| C09 | C04 | C03 | H7 | 117.1° | 119.3° |
| C09 | C04 | C03 | C02 | 42.0° | 53.5° |
| C04 | C09 | C08 | C07 | 60.8° | 60.4° |
| C04 | C09 | C08 | C01 | 68.1° | 60.4° |
| C09 | C04 | C03 | H5 | 79.0° | 174.9° |
| C09 | C04 | C03 | H6 | 163.1° | 67.9° |
| C09 | C04 | C05 | H8 | 177.5° | 174.6° |
| C09 | C04 | C05 | H9 | 64.3° | 68.1° |
| C04 | C09 | C08 | H14 | 177.7° | 180.0° |
| C08 | C09 | C04 | C03 | 60.3° | 60.5° |
| C09 | C08 | C07 | C06 | 39.9° | 53.4° |
| C09 | C08 | C07 | C01 | 124.9° | 118.3° |
| C09 | C08 | C07 | H14 | 117.0° | 119.3° |
| C09 | C08 | C01 | H14 | 114.4° | 119.3° |
| C09 | C08 | C01 | C02 | 59.4° | 53.3° |
| C09 | C08 | C01 | H1 | 179.9° | 68.1° |
| C09 | C08 | C01 | H2 | 61.4° | 174.6° |
| C08 | C09 | C04 | H7 | 177.2° | 180.0° |
| C09 | C08 | C07 | H12 | 161.0° | 174.8° |
| C09 | C08 | C07 | H13 | 81.3° | 68.0° |
| C04 | C03 | C02 | H5 | 121.1° | 121.4° |
| C04 | C03 | C02 | H6 | 121.1° | 121.5° |
| C04 | C03 | C02 | C01 | 30.0° | 50.5° |
| C04 | C03 | C02 | H3 | 150.5° | 77.9° |
| C04 | C03 | C02 | H4 | 90.6° | 167.6° |
| C04 | C03 | H5 | H6 | 116.6° | 118.3° |
| C03 | C04 | C05 | H8 | 50.4° | 56.3° |
| C03 | C04 | C05 | H9 | 168.6° | 173.6° |
| C06 | C07 | C08 | H12 | 121.1° | 121.3° |
| C06 | C07 | C08 | H13 | 121.1° | 121.4° |
| C06 | C07 | C08 | C01 | 85.0° | 64.9° |
| C07 | C06 | C05 | H8 | 154.9° | 171.7° |
| C07 | C06 | C05 | H9 | 86.8° | 71.1° |
| C07 | C06 | H10 | H11 | 117.8° | 115.5° |
| C06 | C07 | H12 | H13 | 116.5° | 118.2° |
| C06 | C07 | C08 | H14 | 156.9° | 172.7° |
| C03 | C02 | C01 | C08 | 38.9° | 50.3° |
| C03 | C02 | C01 | H3 | 120.5° | 128.3° |
| C03 | C02 | C01 | H4 | 120.5° | 117.2° |
| C03 | C02 | C01 | H1 | 159.7° | 71.2° |
| C03 | C02 | C01 | H2 | 81.9° | 171.8° |
| C03 | C02 | H3 | H4 | 118.2° | 115.6° |
| C02 | C03 | H5 | H6 | 116.6° | 118.1° |
| C02 | C03 | C04 | H7 | 159.1° | 172.8° |
| C07 | C08 | C01 | H14 | 118.1° | 122.4° |
| C07 | C08 | C01 | C02 | 68.1° | 65.0° |
| C07 | C08 | C01 | H1 | 52.6° | 173.6° |
| C07 | C08 | C01 | H2 | 171.1° | 56.3° |
| C08 | C07 | C06 | H10 | 95.5° | 78.0° |
| C08 | C07 | C06 | H11 | 145.9° | 167.6° |
| C08 | C07 | H12 | H13 | 116.5° | 118.3° |
| C08 | C01 | C02 | H1 | 120.8° | 121.5° |
| C08 | C01 | C02 | H2 | 120.8° | 121.4° |
| C08 | C01 | H1 | H2 | 117.6° | 118.3° |
| C08 | C01 | C02 | H3 | 159.5° | 78.0° |
| C08 | C01 | C02 | H4 | 81.6° | 167.5° |
| C01 | C08 | C07 | H12 | 36.1° | 56.4° |
| C01 | C08 | C07 | H13 | 153.8° | 173.7° |
| C02 | C01 | H1 | H2 | 117.6° | 118.1° |
| C01 | C02 | H3 | H4 | 118.3° | 115.5° |
| C01 | C02 | C03 | H5 | 91.1° | 171.9° |
| C01 | C02 | C03 | H6 | 151.0° | 71.0° |
| C02 | C01 | C08 | H14 | 173.8° | 172.6° |
| H1 | C01 | C02 | H3 | 79.8° | 160.5° |
| H1 | C01 | C02 | H4 | 39.2° | 46.0° |
| H1 | C01 | C08 | H14 | 65.5° | 51.2° |
| H2 | C01 | C02 | H3 | 38.7° | 43.5° |
| H2 | C01 | C02 | H4 | 157.6° | 71.0° |
| H2 | C01 | C08 | H14 | 53.0° | 66.1° |
| H3 | C02 | C03 | H5 | 29.4° | 43.6° |
| H3 | C02 | C03 | H6 | 88.4° | 160.7° |
| H4 | C02 | C03 | H5 | 148.3° | 71.0° |
| H4 | C02 | C03 | H6 | 30.5° | 46.1° |
| H5 | C03 | C04 | H7 | 38.1° | 65.8° |
| H6 | C03 | C04 | H7 | 79.8° | 51.4° |
| H7 | C04 | C05 | H8 | 67.8° | 66.0° |
| H7 | C04 | C05 | H9 | 50.4° | 51.2° |
| H8 | C05 | C06 | H10 | 34.2° | 43.4° |
| H8 | C05 | C06 | H11 | 84.3° | 71.1° |
| H9 | C05 | C06 | H10 | 152.4° | 160.5° |
| H9 | C05 | C06 | H11 | 33.9° | 46.0° |
| H10 | C06 | C07 | H12 | 25.6° | 43.4° |
| H10 | C06 | C07 | H13 | 143.4° | 160.6° |
| H11 | C06 | C07 | H12 | 93.0° | 71.1° |
| H11 | C06 | C07 | H13 | 24.8° | 46.1° |
| H12 | C07 | C08 | H14 | 82.0° | 66.0° |
| H13 | C07 | C08 | H14 | 35.7° | 51.3° |
| H17 | C13 | C14 | H18 | 0.1° | 0.1° |
| H19 | C16 | C17 | H20 | 0.3° | 0.2° |
| H21 | C18 | C19 | H22 | 0.2° | 0.1° |
| H23 | C21 | C22 | H24 | 0.9° | 0.2° |
