DKK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.30Å | 1.26Å | |
| C1 | N3 | sing | 1.37Å | 1.46Å | |
| C1 | N4 | sing | 1.38Å | 1.45Å | |
| O5 | N4 | sing | 1.42Å | 1.41Å | |
| O5 | C6 | sing | 1.43Å | 1.41Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C7 | N8 | sing | 1.46Å | 1.46Å | |
| C9 | C11 | sing | 1.51Å | 1.54Å | |
| C9 | N8 | sing | 1.35Å | 1.46Å | |
| C9 | O10 | doub | 1.21Å | 1.20Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C19 | sing | 1.43Å | 1.53Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | N21 | sing | 1.39Å | 1.46Å | |
| C19 | N20 | trip | 1.14Å | 1.13Å | |
| C22 | N21 | sing | 1.47Å | 1.45Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C30 | C31 | doub | 1.39Å | 1.38Å | Aromatic |
| C30 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
| C31 | C26 | sing | 1.38Å | 1.43Å | Aromatic |
| C17 | F18 | sing | 1.35Å | 1.36Å | |
| C23 | F24 | sing | 1.40Å | 1.36Å | |
| C23 | F25 | sing | 1.40Å | 1.36Å | |
| C23 | C26 | sing | 1.51Å | 1.54Å | |
| C26 | N27 | doub | 1.32Å | 1.38Å | Aromatic |
| N27 | C28 | sing | 1.32Å | 1.40Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N3 | 121.6° | 120.0° |
| N2 | C1 | N4 | 120.4° | 120.0° |
| C1 | N2 | HN2 | 110.2° | 120.0° |
| N3 | C1 | N4 | 117.9° | 120.0° |
| C1 | N3 | HN3 | 110.2° | 120.0° |
| C1 | N3 | HN3A | 124.9° | 120.0° |
| C1 | N4 | O5 | 111.0° | 120.0° |
| C1 | N4 | HN4 | 124.5° | 120.0° |
| N4 | O5 | C6 | 116.7° | 114.0° |
| O5 | N4 | HN4 | 124.5° | 120.0° |
| O5 | C6 | C7 | 108.8° | 109.5° |
| O5 | C6 | H6 | 109.7° | 109.5° |
| O5 | C6 | H6A | 109.9° | 109.5° |
| C6 | C7 | N8 | 109.9° | 109.5° |
| C6 | C7 | H7 | 109.3° | 109.5° |
| C6 | C7 | H7A | 109.2° | 109.4° |
| C7 | C6 | H6 | 109.7° | 109.5° |
| C7 | C6 | H6A | 109.8° | 109.5° |
| C7 | N8 | C9 | 121.0° | 120.0° |
| N8 | C7 | H7 | 109.3° | 109.5° |
| N8 | C7 | H7A | 109.2° | 109.5° |
| C7 | N8 | HN8 | 119.5° | 120.0° |
| C11 | C9 | N8 | 116.9° | 120.0° |
| C11 | C9 | O10 | 121.0° | 120.0° |
| C9 | C11 | C12 | 110.8° | 109.5° |
| C9 | C11 | H11 | 109.0° | 109.5° |
| C9 | C11 | H11A | 108.7° | 109.5° |
| N8 | C9 | O10 | 119.5° | 120.0° |
| C9 | N8 | HN8 | 119.5° | 120.0° |
| C11 | C12 | C13 | 118.0° | 120.1° |
| C11 | C12 | C17 | 122.1° | 120.0° |
| C12 | C11 | H11 | 109.1° | 109.4° |
| C12 | C11 | H11A | 108.7° | 109.5° |
| C13 | C12 | C17 | 119.9° | 119.9° |
| C12 | C13 | C14 | 120.9° | 119.9° |
| C12 | C13 | C19 | 118.6° | 120.1° |
| C12 | C17 | C16 | 120.0° | 120.0° |
| C12 | C17 | F18 | 119.8° | 120.0° |
| C14 | C13 | C19 | 120.5° | 120.1° |
| C13 | C14 | C15 | 119.3° | 120.0° |
| C13 | C14 | H14 | 120.4° | 120.0° |
| C13 | C19 | N20 | 179.4° | 180.0° |
| C14 | C15 | C16 | 120.3° | 120.1° |
| C15 | C14 | H14 | 120.4° | 120.0° |
| C14 | C15 | H15 | 119.9° | 119.9° |
| C15 | C16 | C17 | 119.7° | 120.2° |
| C15 | C16 | N21 | 119.4° | 120.0° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C17 | C16 | N21 | 120.9° | 119.9° |
| C16 | C17 | F18 | 120.2° | 120.0° |
| C16 | N21 | C22 | 115.8° | 120.0° |
| C16 | N21 | HN21 | 107.4° | 120.0° |
| N21 | C22 | C23 | 110.8° | 109.5° |
| N21 | C22 | H22 | 109.0° | 109.4° |
| N21 | C22 | H22A | 108.7° | 109.5° |
| C22 | N21 | HN21 | 107.4° | 120.0° |
| C22 | C23 | F24 | 112.8° | 109.5° |
| C22 | C23 | F25 | 107.1° | 109.5° |
| C22 | C23 | C26 | 109.4° | 109.5° |
| C23 | C22 | H22 | 109.0° | 109.5° |
| C23 | C22 | H22A | 108.7° | 109.5° |
| C31 | C30 | C29 | 119.7° | 118.4° |
| C30 | C31 | C26 | 120.6° | 119.2° |
| C31 | C30 | H30 | 120.1° | 120.8° |
| C30 | C31 | H31 | 119.7° | 120.4° |
| C30 | C29 | C28 | 119.4° | 119.1° |
| C29 | C30 | H30 | 120.2° | 120.8° |
| C30 | C29 | H29 | 120.3° | 120.4° |
| C31 | C26 | C23 | 119.4° | 119.6° |
| C31 | C26 | N27 | 119.9° | 120.7° |
| C26 | C31 | H31 | 119.7° | 120.4° |
| F24 | C23 | F25 | 108.3° | 109.4° |
| F24 | C23 | C26 | 106.9° | 109.5° |
| F25 | C23 | C26 | 112.4° | 109.4° |
| C23 | C26 | N27 | 120.6° | 119.6° |
| C26 | N27 | C28 | 119.6° | 121.7° |
| N27 | C28 | C29 | 120.8° | 120.8° |
| N27 | C28 | H28 | 119.6° | 119.6° |
| C29 | C28 | H28 | 119.6° | 119.6° |
| C28 | C29 | H29 | 120.3° | 120.5° |
| H7 | C7 | H7A | 109.8° | 109.5° |
| H11 | C11 | H11A | 110.5° | 109.4° |
| H22 | C22 | H22A | 110.6° | 109.4° |
| HN3 | N3 | HN3A | 124.9° | 120.0° |
| H6 | C6 | H6A | 108.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N3 | N4 | 177.5° | 179.6° |
| N2 | C1 | N4 | O5 | 8.6° | 0.0° |
| N2 | C1 | N3 | HN3 | 180.0° | 0.1° |
| N2 | C1 | N3 | HN3A | 0.0° | 180.0° |
| N2 | C1 | N4 | HN4 | 171.5° | 180.0° |
| N3 | C1 | N4 | O5 | 173.9° | 179.7° |
| N3 | C1 | N2 | HN2 | 0.0° | 0.1° |
| C1 | N3 | HN3 | HN3A | 180.0° | 179.9° |
| N3 | C1 | N4 | HN4 | 6.1° | 0.4° |
| C1 | N4 | O5 | HN4 | 180.0° | 180.0° |
| C1 | N4 | O5 | C6 | 124.5° | 180.0° |
| N4 | C1 | N2 | HN2 | 177.5° | 179.8° |
| N4 | C1 | N3 | HN3 | 2.5° | 179.7° |
| N4 | C1 | N3 | HN3A | 177.5° | 0.4° |
| N4 | O5 | C6 | C7 | 71.3° | 180.0° |
| N4 | O5 | C6 | H6 | 48.7° | 60.0° |
| N4 | O5 | C6 | H6A | 168.4° | 60.0° |
| O5 | C6 | C7 | H6 | 120.0° | 120.0° |
| O5 | C6 | C7 | H6A | 120.3° | 120.0° |
| O5 | C6 | C7 | N8 | 75.9° | 65.0° |
| O5 | C6 | C7 | H7 | 44.1° | 175.0° |
| O5 | C6 | C7 | H7A | 164.3° | 55.0° |
| C6 | O5 | N4 | HN4 | 55.6° | 0.0° |
| O5 | C6 | H6 | H6A | 120.3° | 120.0° |
| C6 | C7 | N8 | H7 | 120.0° | 120.1° |
| C6 | C7 | N8 | H7A | 119.8° | 119.9° |
| C6 | C7 | N8 | C9 | 159.8° | 180.0° |
| C6 | C7 | H7 | H7A | 119.8° | 120.0° |
| C7 | C6 | H6 | H6A | 120.2° | 120.0° |
| C6 | C7 | N8 | HN8 | 20.3° | 0.0° |
| C7 | N8 | C9 | C11 | 178.2° | 180.0° |
| C7 | N8 | C9 | HN8 | 180.0° | 180.0° |
| C7 | N8 | C9 | O10 | 16.1° | 0.0° |
| N8 | C7 | H7 | H7A | 119.8° | 120.0° |
| N8 | C7 | C6 | H6 | 164.0° | 55.0° |
| N8 | C7 | C6 | H6A | 44.3° | 175.0° |
| C11 | C9 | N8 | O10 | 162.0° | 180.0° |
| C9 | C11 | C12 | H11 | 120.0° | 120.0° |
| C9 | C11 | C12 | H11A | 119.4° | 120.0° |
| C9 | C11 | C12 | C13 | 133.5° | 90.0° |
| C9 | C11 | C12 | C17 | 46.1° | 90.2° |
| C9 | C11 | H11 | H11A | 119.4° | 120.0° |
| C11 | C9 | N8 | HN8 | 1.9° | 0.0° |
| N8 | C9 | C11 | C12 | 132.4° | 180.0° |
| C9 | N8 | C7 | H7 | 39.8° | 60.0° |
| C9 | N8 | C7 | H7A | 80.5° | 60.0° |
| N8 | C9 | C11 | H11 | 107.6° | 60.0° |
| N8 | C9 | C11 | H11A | 12.9° | 60.0° |
| O10 | C9 | C11 | C12 | 29.4° | 0.0° |
| O10 | C9 | C11 | H11 | 90.6° | 120.0° |
| O10 | C9 | C11 | H11A | 148.8° | 120.1° |
| O10 | C9 | N8 | HN8 | 163.9° | 180.0° |
| C11 | C12 | C13 | C17 | 179.6° | 179.8° |
| C11 | C12 | C13 | C14 | 179.8° | 180.0° |
| C11 | C12 | C13 | C19 | 0.9° | 0.0° |
| C11 | C12 | C17 | C16 | 179.3° | 179.7° |
| C11 | C12 | C17 | F18 | 0.3° | 0.0° |
| C12 | C11 | H11 | H11A | 119.5° | 120.0° |
| C12 | C13 | C14 | C19 | 178.9° | 179.9° |
| C12 | C13 | C14 | C15 | 0.9° | 0.0° |
| C13 | C12 | C17 | C16 | 0.3° | 0.5° |
| C12 | C13 | C19 | N20 | 169.5° | 101.2° |
| C13 | C12 | C17 | F18 | 179.3° | 179.8° |
| C13 | C12 | C11 | H11 | 13.5° | 30.0° |
| C13 | C12 | C11 | H11A | 107.1° | 150.0° |
| C12 | C13 | C14 | H14 | 179.1° | 180.0° |
| C17 | C12 | C13 | C14 | 0.6° | 0.3° |
| C17 | C12 | C13 | C19 | 179.5° | 179.8° |
| C12 | C17 | C16 | C15 | 0.8° | 0.6° |
| C12 | C17 | C16 | F18 | 179.0° | 179.7° |
| C12 | C17 | C16 | N21 | 179.9° | 179.8° |
| C17 | C12 | C11 | H11 | 166.1° | 149.7° |
| C17 | C12 | C11 | H11A | 73.3° | 29.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.1° |
| C14 | C13 | C19 | N20 | 11.6° | 78.9° |
| C13 | C14 | C15 | H15 | 179.7° | 180.0° |
| C19 | C13 | C14 | C15 | 179.8° | 180.0° |
| C19 | C13 | C14 | H14 | 0.2° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.3° |
| C14 | C15 | C16 | N21 | 179.8° | 180.0° |
| C15 | C16 | C17 | N21 | 179.3° | 179.7° |
| C15 | C16 | N21 | C22 | 3.5° | 0.0° |
| C15 | C16 | C17 | F18 | 179.8° | 179.7° |
| C16 | C15 | C14 | H14 | 179.6° | 179.9° |
| C15 | C16 | N21 | HN21 | 123.5° | 180.0° |
| C17 | C16 | N21 | C22 | 175.8° | 179.7° |
| C17 | C16 | C15 | H15 | 179.5° | 179.7° |
| C17 | C16 | N21 | HN21 | 55.8° | 0.3° |
| C16 | N21 | C22 | HN21 | 120.0° | 180.0° |
| C16 | N21 | C22 | C23 | 107.4° | 180.0° |
| N21 | C16 | C17 | F18 | 0.9° | 0.1° |
| N21 | C16 | C15 | H15 | 0.2° | 0.0° |
| C16 | N21 | C22 | H22 | 132.6° | 60.0° |
| C16 | N21 | C22 | H22A | 12.0° | 60.0° |
| N21 | C22 | C23 | H22 | 120.0° | 120.0° |
| N21 | C22 | C23 | H22A | 119.4° | 120.0° |
| N21 | C22 | C23 | F24 | 41.4° | 60.0° |
| N21 | C22 | C23 | F25 | 160.5° | 60.0° |
| N21 | C22 | C23 | C26 | 77.4° | 180.0° |
| N21 | C22 | H22 | H22A | 119.5° | 120.0° |
| C22 | C23 | C26 | C31 | 110.0° | 180.0° |
| C22 | C23 | F24 | F25 | 118.4° | 120.0° |
| C22 | C23 | F24 | C26 | 120.3° | 120.0° |
| C22 | C23 | F25 | C26 | 120.2° | 120.0° |
| C22 | C23 | C26 | N27 | 66.6° | 0.1° |
| C23 | C22 | H22 | H22A | 119.4° | 120.0° |
| C23 | C22 | N21 | HN21 | 12.6° | 0.0° |
| C31 | C30 | C29 | H30 | 180.0° | 179.6° |
| C30 | C31 | C26 | H31 | 180.0° | 179.9° |
| C30 | C31 | C26 | C23 | 178.1° | 180.0° |
| C30 | C31 | C26 | N27 | 1.5° | 0.1° |
| C31 | C30 | C29 | C28 | 0.8° | 0.0° |
| C31 | C30 | C29 | H29 | 179.1° | 180.0° |
| C29 | C30 | C31 | C26 | 1.3° | 0.1° |
| C30 | C29 | C28 | N27 | 0.5° | 0.0° |
| C30 | C29 | C28 | H29 | 180.0° | 180.0° |
| C29 | C30 | C31 | H31 | 178.7° | 180.0° |
| C30 | C29 | C28 | H28 | 179.4° | 180.0° |
| C31 | C26 | C23 | F24 | 12.4° | 59.9° |
| C31 | C26 | C23 | F25 | 131.1° | 60.0° |
| C31 | C26 | C23 | N27 | 176.6° | 179.9° |
| C31 | C26 | N27 | C28 | 1.2° | 0.0° |
| C26 | C31 | C30 | H30 | 178.7° | 179.7° |
| F24 | C23 | F25 | C26 | 117.9° | 120.0° |
| F24 | C23 | C26 | N27 | 171.0° | 120.0° |
| F24 | C23 | C22 | H22 | 78.6° | 180.0° |
| F24 | C23 | C22 | H22A | 160.8° | 60.1° |
| F25 | C23 | C26 | N27 | 52.3° | 120.0° |
| F25 | C23 | C22 | H22 | 40.5° | 60.0° |
| F25 | C23 | C22 | H22A | 80.1° | 180.0° |
| C23 | C26 | N27 | C28 | 177.8° | 180.0° |
| C26 | C23 | C22 | H22 | 162.6° | 60.0° |
| C26 | C23 | C22 | H22A | 42.0° | 60.0° |
| C23 | C26 | C31 | H31 | 1.8° | 0.1° |
| C26 | N27 | C28 | C29 | 0.7° | 0.0° |
| N27 | C26 | C31 | H31 | 178.5° | 180.0° |
| C26 | N27 | C28 | H28 | 179.3° | 180.0° |
| N27 | C28 | C29 | H28 | 180.0° | 179.9° |
| N27 | C28 | C29 | H29 | 179.4° | 180.0° |
| C28 | C29 | C30 | H30 | 179.2° | 179.7° |
| H7 | C7 | C6 | H6 | 75.9° | 65.0° |
| H7 | C7 | C6 | H6A | 164.3° | 54.9° |
| H7 | C7 | N8 | HN8 | 140.3° | 120.0° |
| H7A | C7 | C6 | H6 | 44.3° | 175.0° |
| H7A | C7 | C6 | H6A | 75.5° | 65.1° |
| H7A | C7 | N8 | HN8 | 99.5° | 120.0° |
| H14 | C14 | C15 | H15 | 0.4° | 0.1° |
| H22 | C22 | N21 | HN21 | 107.4° | 120.0° |
| H22A | C22 | N21 | HN21 | 132.0° | 120.1° |
| H30 | C30 | C31 | H31 | 1.3° | 0.4° |
| H30 | C30 | C29 | H29 | 0.9° | 0.3° |
| H28 | C28 | C29 | H29 | 0.6° | 0.0° |
