DLW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | C07 | sing | 1.51Å | 1.50Å | |
| C07 | C12 | sing | 1.53Å | 1.53Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C08 | C09 | sing | 1.50Å | 1.50Å | |
| C11 | O01 | doub | 1.21Å | 1.23Å | |
| C11 | C10 | sing | 1.47Å | 1.48Å | |
| C09 | C10 | doub | 1.37Å | 1.38Å | |
| C09 | O02 | sing | 1.34Å | 1.35Å | |
| C10 | C14 | sing | 1.47Å | 1.48Å | |
| C14 | N01 | doub | 1.30Å | 1.29Å | |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| N01 | C15 | sing | 1.37Å | 1.40Å | |
| C16 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | O03 | sing | 1.36Å | 1.37Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| O03 | C21 | sing | 1.43Å | 1.42Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C02 | H15 | sing | 1.08Å | 1.08Å | |
| C03 | H16 | sing | 1.08Å | 1.08Å | |
| C04 | H17 | sing | 1.08Å | 1.08Å | |
| C05 | H18 | sing | 1.08Å | 1.08Å | |
| C06 | H19 | sing | 1.08Å | 1.08Å | |
| C07 | H20 | sing | 1.09Å | 1.10Å | |
| C08 | H21 | sing | 1.09Å | 1.10Å | |
| C08 | H22 | sing | 1.09Å | 1.10Å | |
| O02 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | C03 | 119.8° | 120.0° |
| C04 | C05 | C06 | 119.7° | 120.0° |
| C05 | C04 | H17 | 120.1° | 120.0° |
| C04 | C05 | H18 | 120.1° | 120.0° |
| C04 | C03 | C02 | 120.4° | 120.0° |
| C04 | C03 | H16 | 119.8° | 120.0° |
| C03 | C04 | H17 | 120.1° | 120.0° |
| C05 | C06 | C01 | 120.7° | 120.0° |
| C06 | C05 | H18 | 120.2° | 120.1° |
| C05 | C06 | H19 | 119.7° | 119.9° |
| C03 | C02 | C01 | 120.1° | 120.0° |
| C03 | C02 | H15 | 120.0° | 120.0° |
| C02 | C03 | H16 | 119.8° | 119.9° |
| C06 | C01 | C02 | 119.4° | 120.0° |
| C06 | C01 | C07 | 121.0° | 120.0° |
| C01 | C06 | H19 | 119.6° | 120.0° |
| C02 | C01 | C07 | 119.7° | 120.0° |
| C01 | C02 | H15 | 120.0° | 120.0° |
| C01 | C07 | C12 | 112.7° | 109.5° |
| C01 | C07 | C08 | 110.7° | 109.5° |
| C01 | C07 | H20 | 108.7° | 109.6° |
| C12 | C07 | C08 | 108.1° | 109.4° |
| C07 | C12 | C11 | 107.6° | 107.5° |
| C07 | C12 | H1 | 109.9° | 109.8° |
| C07 | C12 | H2 | 110.0° | 109.9° |
| C12 | C07 | H20 | 108.3° | 109.5° |
| C07 | C08 | C09 | 107.4° | 111.1° |
| C08 | C07 | H20 | 108.3° | 109.3° |
| C07 | C08 | H21 | 110.0° | 109.1° |
| C07 | C08 | H22 | 110.0° | 109.1° |
| C12 | C11 | O01 | 115.8° | 121.2° |
| C12 | C11 | C10 | 120.7° | 117.7° |
| C11 | C12 | H1 | 109.9° | 109.8° |
| C11 | C12 | H2 | 109.9° | 109.8° |
| C08 | C09 | C10 | 123.6° | 122.6° |
| C08 | C09 | O02 | 111.9° | 118.7° |
| C09 | C08 | H21 | 110.0° | 109.2° |
| C09 | C08 | H22 | 110.0° | 109.1° |
| O01 | C11 | C10 | 123.5° | 121.1° |
| C11 | C10 | C09 | 117.4° | 120.0° |
| C11 | C10 | C14 | 118.4° | 120.0° |
| C10 | C09 | O02 | 124.5° | 118.7° |
| C09 | C10 | C14 | 124.2° | 120.0° |
| C09 | O02 | H23 | 109.5° | 117.0° |
| C10 | C14 | N01 | 119.1° | 120.0° |
| C10 | C14 | C13 | 120.0° | 120.0° |
| N01 | C14 | C13 | 120.8° | 120.0° |
| C14 | N01 | C15 | 128.1° | 120.0° |
| C14 | C13 | H9 | 109.5° | 109.4° |
| C14 | C13 | H10 | 109.5° | 109.5° |
| C14 | C13 | H11 | 109.4° | 109.4° |
| N01 | C15 | C16 | 116.4° | 120.1° |
| N01 | C15 | C20 | 125.1° | 120.2° |
| C15 | C16 | C17 | 120.6° | 119.9° |
| C16 | C15 | C20 | 118.5° | 119.7° |
| C15 | C16 | H5 | 119.7° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.2° |
| C17 | C16 | H5 | 119.7° | 120.1° |
| C16 | C17 | H12 | 120.0° | 119.9° |
| C15 | C20 | O03 | 120.3° | 120.1° |
| C15 | C20 | C19 | 121.1° | 119.8° |
| C17 | C18 | C19 | 120.5° | 120.4° |
| C18 | C17 | H12 | 120.0° | 119.9° |
| C17 | C18 | H13 | 119.8° | 119.8° |
| O03 | C20 | C19 | 118.5° | 120.1° |
| C20 | O03 | C21 | 115.0° | 117.0° |
| C20 | C19 | C18 | 119.2° | 120.1° |
| C20 | C19 | H14 | 120.4° | 120.0° |
| O03 | C21 | C22 | 109.8° | 109.5° |
| O03 | C21 | H3 | 109.4° | 109.4° |
| O03 | C21 | H4 | 109.4° | 109.5° |
| C19 | C18 | H13 | 119.7° | 119.8° |
| C18 | C19 | H14 | 120.4° | 119.9° |
| C22 | C21 | H3 | 109.4° | 109.5° |
| C22 | C21 | H4 | 109.4° | 109.5° |
| C21 | C22 | H6 | 109.5° | 109.5° |
| C21 | C22 | H7 | 109.5° | 109.5° |
| C21 | C22 | H8 | 109.5° | 109.5° |
| H1 | C12 | H2 | 109.5° | 109.9° |
| H3 | C21 | H4 | 109.4° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.4° |
| H6 | C22 | H8 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.4° | 109.5° |
| H9 | C13 | H10 | 109.4° | 109.5° |
| H9 | C13 | H11 | 109.5° | 109.4° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H21 | C08 | H22 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C03 | H17 | 180.0° | 179.8° |
| C04 | C05 | C06 | H18 | 180.0° | 179.7° |
| C05 | C04 | C03 | C02 | 0.8° | 0.1° |
| C04 | C05 | C06 | C01 | 0.2° | 0.5° |
| C05 | C04 | C03 | H16 | 179.2° | 180.0° |
| C04 | C05 | C06 | H19 | 179.8° | 180.0° |
| C03 | C04 | C05 | C06 | 0.6° | 0.2° |
| C04 | C03 | C02 | H16 | 180.0° | 179.9° |
| C04 | C03 | C02 | C01 | 0.4° | 0.1° |
| C04 | C03 | C02 | H15 | 179.5° | 180.0° |
| C03 | C04 | C05 | H18 | 179.4° | 179.9° |
| C05 | C06 | C01 | H19 | 180.0° | 179.5° |
| C05 | C06 | C01 | C02 | 0.1° | 0.5° |
| C05 | C06 | C01 | C07 | 179.6° | 179.7° |
| C06 | C05 | C04 | H17 | 179.4° | 180.0° |
| C03 | C02 | C01 | C06 | 0.0° | 0.2° |
| C03 | C02 | C01 | H15 | 180.0° | 180.0° |
| C03 | C02 | C01 | C07 | 179.5° | 180.0° |
| C02 | C03 | C04 | H17 | 179.2° | 179.7° |
| C06 | C01 | C02 | C07 | 179.5° | 179.7° |
| C06 | C01 | C07 | C12 | 14.5° | 59.7° |
| C06 | C01 | C07 | C08 | 106.7° | 60.2° |
| C06 | C01 | C02 | H15 | 180.0° | 179.7° |
| C01 | C06 | C05 | H18 | 179.8° | 179.7° |
| C06 | C01 | C07 | H20 | 134.5° | 179.9° |
| C02 | C01 | C07 | C12 | 166.0° | 120.1° |
| C02 | C01 | C07 | C08 | 72.8° | 120.0° |
| C01 | C02 | C03 | H16 | 179.5° | 180.0° |
| C02 | C01 | C06 | H19 | 179.9° | 180.0° |
| C02 | C01 | C07 | H20 | 46.0° | 0.1° |
| C01 | C07 | C12 | C08 | 122.6° | 120.0° |
| C01 | C07 | C12 | H20 | 120.2° | 120.2° |
| C01 | C07 | C08 | H20 | 119.0° | 120.1° |
| C01 | C07 | C12 | C11 | 174.6° | 176.9° |
| C01 | C07 | C08 | C09 | 173.7° | 173.3° |
| C01 | C07 | C12 | H1 | 65.7° | 57.4° |
| C01 | C07 | C12 | H2 | 54.9° | 63.6° |
| C07 | C01 | C02 | H15 | 0.5° | 0.0° |
| C07 | C01 | C06 | H19 | 0.4° | 0.2° |
| C01 | C07 | C08 | H21 | 54.1° | 66.2° |
| C01 | C07 | C08 | H22 | 66.6° | 52.9° |
| C12 | C07 | C08 | H20 | 117.1° | 119.9° |
| C07 | C12 | C11 | H1 | 119.7° | 119.5° |
| C07 | C12 | C11 | H2 | 119.7° | 119.6° |
| C12 | C07 | C08 | C09 | 62.4° | 53.3° |
| C07 | C12 | C11 | O01 | 148.5° | 137.3° |
| C07 | C12 | C11 | C10 | 31.3° | 42.7° |
| C07 | C12 | H1 | H2 | 120.9° | 121.1° |
| C12 | C07 | C08 | H21 | 177.9° | 173.8° |
| C12 | C07 | C08 | H22 | 57.3° | 67.1° |
| C08 | C07 | C12 | C11 | 62.7° | 63.1° |
| C07 | C08 | C09 | H21 | 119.7° | 120.5° |
| C07 | C08 | C09 | H22 | 119.7° | 120.4° |
| C07 | C08 | C09 | C10 | 31.0° | 22.1° |
| C07 | C08 | C09 | O02 | 148.5° | 157.9° |
| C08 | C07 | C12 | H1 | 57.0° | 177.5° |
| C08 | C07 | C12 | H2 | 177.6° | 56.5° |
| C07 | C08 | H21 | H22 | 121.0° | 119.1° |
| C12 | C11 | O01 | C10 | 179.9° | 180.0° |
| C12 | C11 | C10 | C09 | 0.4° | 12.0° |
| C12 | C11 | C10 | C14 | 178.4° | 168.2° |
| C11 | C12 | H1 | H2 | 120.8° | 120.9° |
| C11 | C12 | C07 | H20 | 54.4° | 56.7° |
| C08 | C09 | C10 | C11 | 0.6° | 0.8° |
| C08 | C09 | C10 | O02 | 179.4° | 180.0° |
| C08 | C09 | C10 | C14 | 178.1° | 179.5° |
| C09 | C08 | C07 | H20 | 54.7° | 66.6° |
| C09 | C08 | H21 | H22 | 121.0° | 119.2° |
| C08 | C09 | O02 | H23 | 180.0° | 174.9° |
| O01 | C11 | C10 | C09 | 179.8° | 167.9° |
| O01 | C11 | C10 | C14 | 1.5° | 11.8° |
| O01 | C11 | C12 | H1 | 91.7° | 17.8° |
| O01 | C11 | C12 | H2 | 28.8° | 103.1° |
| C11 | C10 | C09 | C14 | 178.7° | 179.7° |
| C11 | C10 | C09 | O02 | 180.0° | 179.2° |
| C11 | C10 | C14 | N01 | 9.9° | 104.8° |
| C11 | C10 | C14 | C13 | 167.8° | 75.2° |
| C10 | C11 | C12 | H1 | 88.4° | 162.2° |
| C10 | C11 | C12 | H2 | 151.1° | 76.9° |
| C09 | C10 | C14 | N01 | 171.4° | 74.9° |
| C09 | C10 | C14 | C13 | 10.9° | 105.1° |
| C10 | C09 | C08 | H21 | 150.6° | 142.5° |
| C10 | C09 | C08 | H22 | 88.7° | 98.3° |
| C10 | C09 | O02 | H23 | 0.5° | 5.1° |
| O02 | C09 | C10 | C14 | 1.3° | 0.5° |
| O02 | C09 | C08 | H21 | 28.9° | 37.5° |
| O02 | C09 | C08 | H22 | 91.8° | 81.7° |
| C10 | C14 | N01 | C13 | 177.7° | 180.0° |
| C10 | C14 | N01 | C15 | 178.8° | 173.8° |
| C10 | C14 | C13 | H9 | 180.0° | 95.0° |
| C10 | C14 | C13 | H10 | 60.0° | 144.9° |
| C10 | C14 | C13 | H11 | 60.0° | 24.9° |
| C14 | N01 | C15 | C16 | 124.1° | 51.7° |
| C14 | N01 | C15 | C20 | 56.4° | 128.2° |
| N01 | C14 | C13 | H9 | 2.3° | 85.0° |
| N01 | C14 | C13 | H10 | 117.6° | 35.1° |
| N01 | C14 | C13 | H11 | 122.4° | 155.1° |
| C13 | C14 | N01 | C15 | 1.1° | 6.2° |
| C14 | C13 | H9 | H10 | 120.0° | 120.1° |
| C14 | C13 | H9 | H11 | 120.0° | 119.9° |
| C14 | C13 | H10 | H11 | 120.0° | 120.0° |
| N01 | C15 | C16 | C20 | 179.5° | 180.0° |
| N01 | C15 | C16 | C17 | 180.0° | 180.0° |
| N01 | C15 | C20 | O03 | 0.3° | 0.0° |
| N01 | C15 | C20 | C19 | 179.8° | 180.0° |
| N01 | C15 | C16 | H5 | 0.1° | 0.2° |
| C15 | C16 | C17 | H5 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.5° | 0.1° |
| C16 | C15 | C20 | O03 | 179.8° | 180.0° |
| C16 | C15 | C20 | C19 | 0.3° | 0.0° |
| C15 | C16 | C17 | H12 | 179.5° | 180.0° |
| C17 | C16 | C15 | C20 | 0.4° | 0.1° |
| C16 | C17 | C18 | H12 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | H13 | 179.6° | 179.9° |
| C15 | C20 | O03 | C19 | 179.9° | 180.0° |
| C15 | C20 | O03 | C21 | 157.5° | 180.0° |
| C15 | C20 | C19 | C18 | 0.3° | 0.0° |
| C20 | C15 | C16 | H5 | 179.6° | 179.7° |
| C15 | C20 | C19 | H14 | 179.7° | 180.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C17 | C18 | C19 | H13 | 180.0° | 179.9° |
| C18 | C17 | C16 | H5 | 179.6° | 179.7° |
| C17 | C18 | C19 | H14 | 179.7° | 180.0° |
| O03 | C20 | C19 | C18 | 179.8° | 180.0° |
| C20 | O03 | C21 | C22 | 159.3° | 180.0° |
| C20 | O03 | C21 | H3 | 39.3° | 60.0° |
| C20 | O03 | C21 | H4 | 80.6° | 60.0° |
| O03 | C20 | C19 | H14 | 0.2° | 0.1° |
| C19 | C20 | O03 | C21 | 22.4° | 0.1° |
| C20 | C19 | C18 | H14 | 180.0° | 180.0° |
| C20 | C19 | C18 | H13 | 179.7° | 179.9° |
| O03 | C21 | C22 | H3 | 120.1° | 119.9° |
| O03 | C21 | C22 | H4 | 120.1° | 120.0° |
| O03 | C21 | H3 | H4 | 119.9° | 120.0° |
| O03 | C21 | C22 | H6 | 180.0° | 180.0° |
| O03 | C21 | C22 | H7 | 60.0° | 60.0° |
| O03 | C21 | C22 | H8 | 60.0° | 60.0° |
| C19 | C18 | C17 | H12 | 179.6° | 180.0° |
| C22 | C21 | H3 | H4 | 119.8° | 120.0° |
| C21 | C22 | H6 | H7 | 120.0° | 120.0° |
| C21 | C22 | H6 | H8 | 120.0° | 120.0° |
| C21 | C22 | H7 | H8 | 120.0° | 120.1° |
| H1 | C12 | C07 | H20 | 174.1° | 62.8° |
| H2 | C12 | C07 | H20 | 65.3° | 176.2° |
| H3 | C21 | C22 | H6 | 59.9° | 60.0° |
| H3 | C21 | C22 | H7 | 180.0° | 59.9° |
| H3 | C21 | C22 | H8 | 60.1° | 180.0° |
| H4 | C21 | C22 | H6 | 59.9° | 60.0° |
| H4 | C21 | C22 | H7 | 60.1° | 180.0° |
| H4 | C21 | C22 | H8 | 180.0° | 60.0° |
| H5 | C16 | C17 | H12 | 0.4° | 0.2° |
| H6 | C22 | H7 | H8 | 120.0° | 120.0° |
| H9 | C13 | H10 | H11 | 120.0° | 120.0° |
| H12 | C17 | C18 | H13 | 0.4° | 0.0° |
| H13 | C18 | C19 | H14 | 0.3° | 0.0° |
| H15 | C02 | C03 | H16 | 0.5° | 0.1° |
| H16 | C03 | C04 | H17 | 0.8° | 0.1° |
| H17 | C04 | C05 | H18 | 0.6° | 0.2° |
| H18 | C05 | C06 | H19 | 0.2° | 0.2° |
| H20 | C07 | C08 | H21 | 64.9° | 53.9° |
| H20 | C07 | C08 | H22 | 174.4° | 173.0° |
