DLK
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 | 1.40Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | C07 | sing | 1.51Å | 1.51Å | |
| C12 | C07 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| O01 | C11 | doub | 1.21Å | 1.23Å | |
| C08 | C09 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | sing | 1.42Å | 1.48Å | |
| C09 | C10 | sing | 1.42Å | 1.38Å | |
| C09 | O02 | doub | 1.21Å | 1.35Å | |
| C10 | C14 | doub | 1.39Å | 1.48Å | |
| C14 | N01 | sing | 1.35Å | 1.29Å | |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| N01 | C15 | sing | 1.40Å | 1.41Å | |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | O03 | sing | 1.36Å | 1.38Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| O03 | C21 | sing | 1.43Å | 1.42Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| N01 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | C03 | 119.7° | 120.0° |
| C04 | C05 | C06 | 120.1° | 120.0° |
| C05 | C04 | H8 | 120.2° | 120.0° |
| C04 | C05 | H9 | 120.0° | 120.0° |
| C04 | C03 | C02 | 119.8° | 120.0° |
| C04 | C03 | H7 | 120.1° | 120.0° |
| C03 | C04 | H8 | 120.2° | 120.0° |
| C05 | C06 | C01 | 120.7° | 120.0° |
| C06 | C05 | H9 | 119.9° | 120.0° |
| C05 | C06 | H10 | 119.7° | 120.0° |
| C03 | C02 | C01 | 121.0° | 120.0° |
| C03 | C02 | H6 | 119.5° | 120.0° |
| C02 | C03 | H7 | 120.1° | 120.0° |
| C06 | C01 | C02 | 118.7° | 120.0° |
| C06 | C01 | C07 | 121.3° | 120.0° |
| C01 | C06 | H10 | 119.6° | 120.0° |
| C02 | C01 | C07 | 120.0° | 120.0° |
| C01 | C02 | H6 | 119.5° | 120.0° |
| C01 | C07 | C12 | 112.5° | 109.5° |
| C01 | C07 | C08 | 112.1° | 109.5° |
| C01 | C07 | H11 | 108.2° | 109.5° |
| C07 | C12 | C11 | 109.7° | 109.4° |
| C12 | C07 | C08 | 108.2° | 109.3° |
| C07 | C12 | H1 | 109.4° | 109.5° |
| C07 | C12 | H2 | 109.4° | 109.5° |
| C12 | C07 | H11 | 107.9° | 109.5° |
| C12 | C11 | O01 | 115.6° | 119.9° |
| C12 | C11 | C10 | 120.6° | 120.3° |
| C11 | C12 | H1 | 109.4° | 109.5° |
| C11 | C12 | H2 | 109.4° | 109.5° |
| C07 | C08 | C09 | 109.0° | 109.4° |
| C08 | C07 | H11 | 107.8° | 109.6° |
| C07 | C08 | H12 | 109.6° | 109.4° |
| C07 | C08 | H13 | 109.6° | 109.5° |
| O01 | C11 | C10 | 123.9° | 119.8° |
| C08 | C09 | C10 | 123.8° | 120.3° |
| C08 | C09 | O02 | 111.4° | 119.9° |
| C09 | C08 | H12 | 109.6° | 109.5° |
| C09 | C08 | H13 | 109.6° | 109.5° |
| C11 | C10 | C09 | 117.1° | 120.7° |
| C11 | C10 | C14 | 119.2° | 119.7° |
| C10 | C09 | O02 | 124.8° | 119.9° |
| C09 | C10 | C14 | 123.7° | 119.6° |
| C10 | C14 | N01 | 120.1° | 120.0° |
| C10 | C14 | C13 | 119.6° | 120.0° |
| N01 | C14 | C13 | 120.3° | 120.0° |
| C14 | N01 | C15 | 128.2° | 120.0° |
| C14 | N01 | H22 | 115.9° | 120.0° |
| C14 | C13 | H3 | 109.5° | 109.5° |
| C14 | C13 | H4 | 109.4° | 109.5° |
| C14 | C13 | H5 | 109.5° | 109.4° |
| N01 | C15 | C16 | 117.0° | 120.0° |
| N01 | C15 | C20 | 124.5° | 120.1° |
| C15 | N01 | H22 | 115.9° | 120.0° |
| C15 | C16 | C17 | 121.0° | 119.9° |
| C16 | C15 | C20 | 118.4° | 119.8° |
| C15 | C16 | H14 | 119.5° | 120.1° |
| C16 | C17 | C18 | 119.9° | 120.2° |
| C17 | C16 | H14 | 119.5° | 120.0° |
| C16 | C17 | H15 | 120.1° | 119.9° |
| C15 | C20 | O03 | 119.8° | 120.1° |
| C15 | C20 | C19 | 120.5° | 119.8° |
| C17 | C18 | C19 | 120.4° | 120.2° |
| C18 | C17 | H15 | 120.0° | 119.9° |
| C17 | C18 | H16 | 119.8° | 119.9° |
| O03 | C20 | C19 | 119.6° | 120.1° |
| C20 | O03 | C21 | 118.2° | 117.0° |
| C20 | C19 | C18 | 119.7° | 120.0° |
| C20 | C19 | H17 | 120.1° | 120.0° |
| O03 | C21 | H18 | 109.5° | 109.5° |
| O03 | C21 | H19 | 109.5° | 109.5° |
| O03 | C21 | H20 | 109.5° | 109.5° |
| C19 | C18 | H16 | 119.8° | 119.9° |
| C18 | C19 | H17 | 120.1° | 120.0° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H3 | C13 | H5 | 109.5° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H12 | C08 | H13 | 109.5° | 109.5° |
| H18 | C21 | H19 | 109.5° | 109.5° |
| H18 | C21 | H20 | 109.5° | 109.5° |
| H19 | C21 | H20 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C03 | H8 | 180.0° | 179.8° |
| C04 | C05 | C06 | H9 | 180.0° | 179.8° |
| C05 | C04 | C03 | C02 | 0.3° | 0.1° |
| C04 | C05 | C06 | C01 | 0.4° | 0.5° |
| C05 | C04 | C03 | H7 | 179.7° | 180.0° |
| C04 | C05 | C06 | H10 | 179.7° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.2° |
| C04 | C03 | C02 | H7 | 180.0° | 179.9° |
| C04 | C03 | C02 | C01 | 0.3° | 0.1° |
| C04 | C03 | C02 | H6 | 179.7° | 180.0° |
| C03 | C04 | C05 | H9 | 179.7° | 180.0° |
| C05 | C06 | C01 | H10 | 180.0° | 179.5° |
| C05 | C06 | C01 | C02 | 0.3° | 0.5° |
| C05 | C06 | C01 | C07 | 179.9° | 179.7° |
| C06 | C05 | C04 | H8 | 179.6° | 180.0° |
| C03 | C02 | C01 | C06 | 0.3° | 0.2° |
| C03 | C02 | C01 | H6 | 180.0° | 179.9° |
| C03 | C02 | C01 | C07 | 179.9° | 180.0° |
| C02 | C03 | C04 | H8 | 179.6° | 179.7° |
| C06 | C01 | C02 | C07 | 179.8° | 179.8° |
| C06 | C01 | C07 | C12 | 10.5° | 59.8° |
| C06 | C01 | C07 | C08 | 111.7° | 60.0° |
| C06 | C01 | C02 | H6 | 179.7° | 179.7° |
| C01 | C06 | C05 | H9 | 179.7° | 179.7° |
| C06 | C01 | C07 | H11 | 129.5° | 179.8° |
| C02 | C01 | C07 | C12 | 169.3° | 120.0° |
| C02 | C01 | C07 | C08 | 68.5° | 120.2° |
| C01 | C02 | C03 | H7 | 179.7° | 180.0° |
| C02 | C01 | C06 | H10 | 179.7° | 180.0° |
| C02 | C01 | C07 | H11 | 50.3° | 0.0° |
| C01 | C07 | C12 | C08 | 124.4° | 119.9° |
| C01 | C07 | C12 | H11 | 119.2° | 120.1° |
| C01 | C07 | C12 | C11 | 175.8° | 178.8° |
| C01 | C07 | C08 | H11 | 119.0° | 120.1° |
| C01 | C07 | C08 | C09 | 176.1° | 178.8° |
| C01 | C07 | C12 | H1 | 64.1° | 58.8° |
| C01 | C07 | C12 | H2 | 55.8° | 61.2° |
| C07 | C01 | C02 | H6 | 0.0° | 0.1° |
| C07 | C01 | C06 | H10 | 0.0° | 0.2° |
| C01 | C07 | C08 | H12 | 56.2° | 61.2° |
| C01 | C07 | C08 | H13 | 64.0° | 58.8° |
| C07 | C12 | C11 | H1 | 120.0° | 119.9° |
| C07 | C12 | C11 | H2 | 120.0° | 120.0° |
| C12 | C07 | C08 | H11 | 116.4° | 120.0° |
| C07 | C12 | C11 | O01 | 149.5° | 150.2° |
| C12 | C07 | C08 | C09 | 59.2° | 58.9° |
| C07 | C12 | C11 | C10 | 30.4° | 29.7° |
| C07 | C12 | H1 | H2 | 119.9° | 120.0° |
| C12 | C07 | C08 | H12 | 179.1° | 178.9° |
| C12 | C07 | C08 | H13 | 60.7° | 61.1° |
| C11 | C12 | C07 | C08 | 59.7° | 58.8° |
| C12 | C11 | O01 | C10 | 179.9° | 179.9° |
| C12 | C11 | C10 | C09 | 0.3° | 0.0° |
| C12 | C11 | C10 | C14 | 179.8° | 179.9° |
| C11 | C12 | H1 | H2 | 119.9° | 120.1° |
| C11 | C12 | C07 | H11 | 56.6° | 61.2° |
| C07 | C08 | C09 | H12 | 119.9° | 119.9° |
| C07 | C08 | C09 | H13 | 119.9° | 120.0° |
| C07 | C08 | C09 | C10 | 29.9° | 29.7° |
| C07 | C08 | C09 | O02 | 149.9° | 150.2° |
| C08 | C07 | C12 | H1 | 60.3° | 61.1° |
| C08 | C07 | C12 | H2 | 179.8° | 178.9° |
| C07 | C08 | H12 | H13 | 120.2° | 120.0° |
| O01 | C11 | C10 | C09 | 179.8° | 179.9° |
| O01 | C11 | C10 | C14 | 0.1° | 0.2° |
| O01 | C11 | C12 | H1 | 90.5° | 89.8° |
| O01 | C11 | C12 | H2 | 29.5° | 30.2° |
| C08 | C09 | C10 | C11 | 0.4° | 0.0° |
| C08 | C09 | C10 | O02 | 179.8° | 179.9° |
| C08 | C09 | C10 | C14 | 179.6° | 179.9° |
| C09 | C08 | C07 | H11 | 57.2° | 61.1° |
| C09 | C08 | H12 | H13 | 120.2° | 120.0° |
| C11 | C10 | C09 | C14 | 179.9° | 179.9° |
| C11 | C10 | C09 | O02 | 179.8° | 179.9° |
| C11 | C10 | C14 | N01 | 24.3° | 5.2° |
| C11 | C10 | C14 | C13 | 155.2° | 174.9° |
| C10 | C11 | C12 | H1 | 89.6° | 90.3° |
| C10 | C11 | C12 | H2 | 150.5° | 149.7° |
| C09 | C10 | C14 | N01 | 155.6° | 174.9° |
| C09 | C10 | C14 | C13 | 24.9° | 5.0° |
| C10 | C09 | C08 | H12 | 149.8° | 149.7° |
| C10 | C09 | C08 | H13 | 90.0° | 90.3° |
| O02 | C09 | C10 | C14 | 0.1° | 0.2° |
| O02 | C09 | C08 | H12 | 30.0° | 30.2° |
| O02 | C09 | C08 | H13 | 90.2° | 89.8° |
| C10 | C14 | N01 | C13 | 179.5° | 179.9° |
| C10 | C14 | N01 | C15 | 179.6° | 120.7° |
| C10 | C14 | C13 | H3 | 180.0° | 175.2° |
| C10 | C14 | C13 | H4 | 60.0° | 64.8° |
| C10 | C14 | C13 | H5 | 60.0° | 55.2° |
| C10 | C14 | N01 | H22 | 0.4° | 59.4° |
| C14 | N01 | C15 | H22 | 180.0° | 180.0° |
| C14 | N01 | C15 | C16 | 120.6° | 6.0° |
| C14 | N01 | C15 | C20 | 59.7° | 173.7° |
| N01 | C14 | C13 | H3 | 0.5° | 4.9° |
| N01 | C14 | C13 | H4 | 119.5° | 115.2° |
| N01 | C14 | C13 | H5 | 120.5° | 124.9° |
| C13 | C14 | N01 | C15 | 0.1° | 59.3° |
| C14 | C13 | H3 | H4 | 120.0° | 120.0° |
| C14 | C13 | H3 | H5 | 120.0° | 119.9° |
| C14 | C13 | H4 | H5 | 119.9° | 119.9° |
| C13 | C14 | N01 | H22 | 179.9° | 120.7° |
| N01 | C15 | C16 | C20 | 179.7° | 179.7° |
| N01 | C15 | C16 | C17 | 179.8° | 179.7° |
| N01 | C15 | C20 | O03 | 0.3° | 0.3° |
| N01 | C15 | C20 | C19 | 179.7° | 179.8° |
| N01 | C15 | C16 | H14 | 0.2° | 0.4° |
| C15 | C16 | C17 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C16 | C15 | C20 | O03 | 180.0° | 180.0° |
| C16 | C15 | C20 | C19 | 0.0° | 0.1° |
| C15 | C16 | C17 | H15 | 179.8° | 180.0° |
| C16 | C15 | N01 | H22 | 59.4° | 174.1° |
| C17 | C16 | C15 | C20 | 0.1° | 0.1° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C16 | C17 | C18 | H16 | 179.8° | 180.0° |
| C15 | C20 | O03 | C19 | 180.0° | 179.9° |
| C15 | C20 | O03 | C21 | 170.0° | 180.0° |
| C15 | C20 | C19 | C18 | 0.0° | 0.1° |
| C20 | C15 | C16 | H14 | 179.9° | 180.0° |
| C15 | C20 | C19 | H17 | 180.0° | 179.9° |
| C20 | C15 | N01 | H22 | 120.3° | 6.3° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C19 | H16 | 180.0° | 180.0° |
| C18 | C17 | C16 | H14 | 179.8° | 179.9° |
| C17 | C18 | C19 | H17 | 179.9° | 179.9° |
| O03 | C20 | C19 | C18 | 180.0° | 180.0° |
| O03 | C20 | C19 | H17 | 0.0° | 0.0° |
| C20 | O03 | C21 | H18 | 180.0° | 60.0° |
| C20 | O03 | C21 | H19 | 60.0° | 60.0° |
| C20 | O03 | C21 | H20 | 60.0° | 179.9° |
| C19 | C20 | O03 | C21 | 10.0° | 0.1° |
| C20 | C19 | C18 | H17 | 180.0° | 180.0° |
| C20 | C19 | C18 | H16 | 179.9° | 179.9° |
| O03 | C21 | H18 | H19 | 120.0° | 120.0° |
| O03 | C21 | H18 | H20 | 120.0° | 120.0° |
| O03 | C21 | H19 | H20 | 120.0° | 119.9° |
| C19 | C18 | C17 | H15 | 179.8° | 180.0° |
| H1 | C12 | C07 | H11 | 176.7° | 178.9° |
| H2 | C12 | C07 | H11 | 63.4° | 58.9° |
| H3 | C13 | H4 | H5 | 120.0° | 120.1° |
| H6 | C02 | C03 | H7 | 0.3° | 0.1° |
| H7 | C03 | C04 | H8 | 0.4° | 0.2° |
| H8 | C04 | C05 | H9 | 0.4° | 0.2° |
| H9 | C05 | C06 | H10 | 0.3° | 0.2° |
| H11 | C07 | C08 | H12 | 62.7° | 58.9° |
| H11 | C07 | C08 | H13 | 177.1° | 179.0° |
| H14 | C16 | C17 | H15 | 0.2° | 0.1° |
| H15 | C17 | C18 | H16 | 0.2° | 0.0° |
| H16 | C18 | C19 | H17 | 0.1° | 0.1° |
| H18 | C21 | H19 | H20 | 120.0° | 120.0° |
