DK2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C7 | doub | 1.21Å | 1.29Å | |
| C7 | N8 | sing | 1.35Å | 1.35Å | |
| C7 | C5 | sing | 1.48Å | 1.49Å | |
| C5 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.48Å | 1.49Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C23 | sing | 1.48Å | 1.51Å | |
| C23 | O25 | doub | 1.21Å | 1.24Å | |
| C23 | O24 | sing | 1.35Å | 1.26Å | |
| O24 | HO24 | sing | 0.97Å | 0.95Å | |
| N8 | C12 | sing | 1.47Å | 1.48Å | |
| N8 | C9 | sing | 1.34Å | 1.35Å | |
| C9 | O10 | doub | 1.21Å | 1.28Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C16 | sing | 1.53Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | O15 | doub | 1.21Å | 1.26Å | |
| C13 | O14 | sing | 1.34Å | 1.25Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | O26 | sing | 1.36Å | 1.36Å | |
| C20 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| O26 | HO26 | sing | 0.97Å | 0.95Å | |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C7 | N8 | 123.6° | 125.7° |
| O11 | C7 | C5 | 122.7° | 125.7° |
| N8 | C7 | C5 | 113.7° | 108.5° |
| C7 | N8 | C12 | 126.5° | 124.4° |
| C7 | N8 | C9 | 103.9° | 111.1° |
| C7 | C5 | C4 | 104.6° | 105.8° |
| C7 | C5 | C6 | 133.6° | 134.1° |
| C4 | C5 | C6 | 121.8° | 120.1° |
| C5 | C4 | C9 | 104.2° | 105.9° |
| C5 | C4 | C3 | 121.0° | 120.0° |
| C5 | C6 | C1 | 118.0° | 119.9° |
| C5 | C6 | H6 | 121.0° | 120.1° |
| C9 | C4 | C3 | 134.7° | 134.1° |
| C4 | C9 | N8 | 113.6° | 108.6° |
| C4 | C9 | O10 | 122.6° | 125.7° |
| C4 | C3 | C2 | 117.9° | 119.6° |
| C4 | C3 | H3 | 121.0° | 120.2° |
| C2 | C3 | H3 | 121.0° | 120.2° |
| C3 | C2 | C1 | 120.6° | 120.2° |
| C3 | C2 | C23 | 120.2° | 119.9° |
| C1 | C6 | H6 | 121.0° | 120.1° |
| C6 | C1 | C2 | 120.6° | 120.3° |
| C6 | C1 | H1 | 119.7° | 119.8° |
| C2 | C1 | H1 | 119.7° | 119.9° |
| C1 | C2 | C23 | 119.2° | 119.9° |
| C2 | C23 | O25 | 118.6° | 120.0° |
| C2 | C23 | O24 | 119.2° | 120.0° |
| O25 | C23 | O24 | 122.2° | 120.0° |
| C23 | O24 | HO24 | 109.5° | 116.9° |
| C12 | N8 | C9 | 129.6° | 124.4° |
| N8 | C12 | C13 | 109.2° | 109.5° |
| N8 | C12 | C16 | 109.1° | 109.5° |
| N8 | C12 | H12 | 110.1° | 109.5° |
| N8 | C9 | O10 | 123.8° | 125.7° |
| C13 | C12 | C16 | 110.2° | 109.4° |
| C13 | C12 | H12 | 109.1° | 109.5° |
| C12 | C13 | O15 | 118.7° | 120.0° |
| C12 | C13 | O14 | 117.7° | 120.0° |
| C16 | C12 | H12 | 109.2° | 109.5° |
| C12 | C16 | C17 | 108.9° | 109.5° |
| C12 | C16 | H161 | 109.7° | 109.5° |
| C12 | C16 | H162 | 109.8° | 109.5° |
| O15 | C13 | O14 | 123.6° | 120.0° |
| C13 | O14 | HO14 | 109.5° | 117.0° |
| C17 | C16 | H161 | 109.7° | 109.4° |
| C17 | C16 | H162 | 109.8° | 109.5° |
| C16 | C17 | C18 | 118.2° | 120.0° |
| C16 | C17 | C22 | 121.3° | 119.9° |
| H161 | C16 | H162 | 109.0° | 109.5° |
| C18 | C17 | C22 | 120.5° | 120.1° |
| C17 | C18 | C19 | 120.6° | 120.1° |
| C17 | C18 | H18 | 119.7° | 119.9° |
| C17 | C22 | C21 | 118.9° | 120.0° |
| C17 | C22 | H22 | 120.5° | 120.0° |
| C19 | C18 | H18 | 119.7° | 120.0° |
| C18 | C19 | C20 | 119.3° | 120.0° |
| C18 | C19 | H19 | 120.4° | 120.0° |
| C20 | C19 | H19 | 120.4° | 120.0° |
| C19 | C20 | O26 | 119.1° | 120.1° |
| C19 | C20 | C21 | 120.3° | 119.9° |
| O26 | C20 | C21 | 120.6° | 120.0° |
| C20 | O26 | HO26 | 109.5° | 114.0° |
| C20 | C21 | C22 | 120.3° | 120.0° |
| C20 | C21 | H21 | 119.9° | 120.1° |
| C22 | C21 | H21 | 119.8° | 120.0° |
| C21 | C22 | H22 | 120.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C7 | N8 | C5 | 179.7° | 179.7° |
| O11 | C7 | C5 | C4 | 179.9° | 180.0° |
| O11 | C7 | C5 | C6 | 0.1° | 0.0° |
| O11 | C7 | N8 | C12 | 0.2° | 0.0° |
| O11 | C7 | N8 | C9 | 180.0° | 179.8° |
| N8 | C7 | C5 | C4 | 0.4° | 0.3° |
| N8 | C7 | C5 | C6 | 179.8° | 179.7° |
| C7 | N8 | C9 | C4 | 0.1° | 0.4° |
| C7 | N8 | C12 | C9 | 179.7° | 179.8° |
| C7 | N8 | C9 | O10 | 179.8° | 179.8° |
| C7 | N8 | C12 | C13 | 54.5° | 59.9° |
| C7 | N8 | C12 | C16 | 66.0° | 60.0° |
| C7 | N8 | C12 | H12 | 174.2° | 180.0° |
| C7 | C5 | C4 | C6 | 179.8° | 180.0° |
| C7 | C5 | C4 | C9 | 0.3° | 0.0° |
| C7 | C5 | C4 | C3 | 179.7° | 180.0° |
| C7 | C5 | C6 | C1 | 180.0° | 180.0° |
| C7 | C5 | C6 | H6 | 0.0° | 0.0° |
| C5 | C7 | N8 | C12 | 179.5° | 179.7° |
| C5 | C7 | N8 | C9 | 0.3° | 0.4° |
| C5 | C4 | C9 | C3 | 179.3° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C4 | C9 | N8 | 0.1° | 0.2° |
| C5 | C4 | C9 | O10 | 179.5° | 179.9° |
| C6 | C5 | C4 | C9 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.0° |
| C5 | C6 | C1 | H1 | 179.8° | 180.0° |
| C9 | C4 | C3 | C2 | 179.8° | 180.0° |
| C9 | C4 | C3 | H3 | 0.3° | 0.0° |
| C4 | C9 | N8 | C12 | 179.7° | 179.7° |
| C4 | C9 | N8 | O10 | 179.7° | 179.8° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C4 | C3 | C2 | C23 | 179.5° | 180.0° |
| C3 | C4 | C9 | N8 | 179.5° | 179.8° |
| C3 | C4 | C9 | O10 | 0.2° | 0.1° |
| C3 | C2 | C1 | C6 | 0.3° | 0.0° |
| C3 | C2 | C1 | C23 | 179.9° | 180.0° |
| C3 | C2 | C1 | H1 | 179.7° | 180.0° |
| C3 | C2 | C23 | O25 | 31.4° | 0.1° |
| C3 | C2 | C23 | O24 | 149.9° | 180.0° |
| H3 | C3 | C2 | C1 | 179.6° | 179.9° |
| H3 | C3 | C2 | C23 | 0.5° | 0.1° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C23 | 179.7° | 180.0° |
| H6 | C6 | C1 | C2 | 179.8° | 180.0° |
| H6 | C6 | C1 | H1 | 0.2° | 0.1° |
| C1 | C2 | C23 | O25 | 148.5° | 179.9° |
| C1 | C2 | C23 | O24 | 30.2° | 0.0° |
| H1 | C1 | C2 | C23 | 0.3° | 0.0° |
| C2 | C23 | O25 | O24 | 178.7° | 179.9° |
| C2 | C23 | O24 | HO24 | 178.7° | 180.0° |
| O25 | C23 | O24 | HO24 | 0.0° | 0.0° |
| C12 | N8 | C9 | O10 | 0.0° | 0.1° |
| N8 | C12 | C13 | C16 | 119.8° | 120.0° |
| N8 | C12 | C13 | H12 | 120.4° | 120.1° |
| N8 | C12 | C16 | H12 | 120.4° | 120.0° |
| N8 | C12 | C13 | O15 | 137.4° | 0.1° |
| N8 | C12 | C13 | O14 | 40.8° | 180.0° |
| N8 | C12 | C16 | C17 | 58.5° | 65.0° |
| N8 | C12 | C16 | H161 | 178.5° | 175.0° |
| N8 | C12 | C16 | H162 | 61.7° | 55.0° |
| C9 | N8 | C12 | C13 | 125.8° | 120.2° |
| C9 | N8 | C12 | C16 | 113.7° | 119.8° |
| C9 | N8 | C12 | H12 | 6.1° | 0.2° |
| C13 | C12 | C16 | H12 | 119.7° | 120.0° |
| C12 | C13 | O15 | O14 | 178.1° | 179.9° |
| C12 | C13 | O14 | HO14 | 178.1° | 180.0° |
| C13 | C12 | C16 | C17 | 178.4° | 175.0° |
| C13 | C12 | C16 | H161 | 61.6° | 55.0° |
| C13 | C12 | C16 | H162 | 58.1° | 65.0° |
| C16 | C12 | C13 | O15 | 17.6° | 120.1° |
| C16 | C12 | C13 | O14 | 160.6° | 60.1° |
| C12 | C16 | C17 | H161 | 120.0° | 120.0° |
| C12 | C16 | C17 | H162 | 120.2° | 120.0° |
| C12 | C16 | H161 | H162 | 120.2° | 120.1° |
| C12 | C16 | C17 | C18 | 77.8° | 90.0° |
| C12 | C16 | C17 | C22 | 102.3° | 90.3° |
| H12 | C12 | C13 | O15 | 102.2° | 120.0° |
| H12 | C12 | C13 | O14 | 79.6° | 59.9° |
| H12 | C12 | C16 | C17 | 61.9° | 55.0° |
| H12 | C12 | C16 | H161 | 58.1° | 64.9° |
| H12 | C12 | C16 | H162 | 177.9° | 175.0° |
| O15 | C13 | O14 | HO14 | 0.0° | 0.1° |
| C17 | C16 | H161 | H162 | 120.2° | 120.0° |
| C16 | C17 | C18 | C22 | 179.9° | 179.7° |
| C16 | C17 | C18 | C19 | 179.7° | 179.9° |
| C16 | C17 | C18 | H18 | 0.3° | 0.1° |
| C16 | C17 | C22 | C21 | 180.0° | 179.7° |
| C16 | C17 | C22 | H22 | 0.0° | 0.1° |
| H161 | C16 | C17 | C18 | 42.2° | 30.0° |
| H161 | C16 | C17 | C22 | 137.7° | 149.7° |
| H162 | C16 | C17 | C18 | 162.0° | 149.9° |
| H162 | C16 | C17 | C22 | 17.9° | 29.8° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C17 | C18 | C19 | H19 | 180.0° | 179.9° |
| C18 | C17 | C22 | C21 | 0.1° | 0.5° |
| C18 | C17 | C22 | H22 | 179.9° | 179.7° |
| C22 | C17 | C18 | C19 | 0.4° | 0.4° |
| C22 | C17 | C18 | H18 | 179.6° | 179.8° |
| C17 | C22 | C21 | C20 | 0.5° | 0.5° |
| C17 | C22 | C21 | H22 | 180.0° | 179.8° |
| C17 | C22 | C21 | H21 | 179.5° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | O26 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.6° | 0.0° |
| H18 | C18 | C19 | C20 | 180.0° | 180.0° |
| H18 | C18 | C19 | H19 | 0.0° | 0.1° |
| C19 | C20 | O26 | C21 | 179.4° | 180.0° |
| C19 | C20 | O26 | HO26 | 12.7° | 90.0° |
| C19 | C20 | C21 | C22 | 0.9° | 0.2° |
| C19 | C20 | C21 | H21 | 179.1° | 179.9° |
| H19 | C19 | C20 | O26 | 0.0° | 0.0° |
| H19 | C19 | C20 | C21 | 179.4° | 180.0° |
| O26 | C20 | C21 | C22 | 179.7° | 179.8° |
| O26 | C20 | C21 | H21 | 0.3° | 0.1° |
| C21 | C20 | O26 | HO26 | 166.7° | 90.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.8° |
| C20 | C21 | C22 | H22 | 179.5° | 179.7° |
| H21 | C21 | C22 | H22 | 0.5° | 0.1° |
