DIK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | C3 | doub | 1.33Å | 1.34Å | |
| C2 | C18 | sing | 1.51Å | 1.34Å | |
| C3 | C4 | sing | 1.46Å | 1.47Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | O1 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N1 | sing | 1.40Å | 1.40Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C13 | N1 | sing | 1.35Å | 1.34Å | |
| C13 | C14 | sing | 1.51Å | 1.56Å | |
| O2 | C13 | doub | 1.21Å | 1.24Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | O3 | doub | 1.21Å | 1.27Å | |
| C17 | O4 | sing | 1.34Å | 1.32Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | C3 | 116.9° | 120.0° |
| C1 | C2 | C18 | 121.6° | 120.0° |
| H1 | C1 | H1A | 109.4° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C3 | C2 | C18 | 121.6° | 120.0° |
| C2 | C3 | C4 | 122.0° | 120.0° |
| C2 | C3 | H3 | 119.0° | 120.0° |
| C2 | C18 | H21 | 109.5° | 109.5° |
| C2 | C18 | H22 | 109.4° | 109.5° |
| C2 | C18 | H23 | 109.4° | 109.5° |
| C4 | C3 | H3 | 119.0° | 120.0° |
| C3 | C4 | O1 | 120.1° | 120.0° |
| C3 | C4 | C5 | 118.4° | 120.0° |
| O1 | C4 | C5 | 121.5° | 120.0° |
| C4 | C5 | H5 | 107.8° | 109.4° |
| C4 | C5 | H5A | 106.6° | 109.5° |
| C4 | C5 | C6 | 114.6° | 109.5° |
| H5 | C5 | H5A | 113.6° | 109.4° |
| H5 | C5 | C6 | 107.8° | 109.5° |
| H5A | C5 | C6 | 106.7° | 109.5° |
| C5 | C6 | C7 | 109.0° | 109.5° |
| C5 | C6 | H6 | 109.6° | 109.5° |
| C5 | C6 | H6A | 109.7° | 109.5° |
| C7 | C6 | H6 | 109.6° | 109.4° |
| C7 | C6 | H6A | 109.7° | 109.4° |
| C6 | C7 | C10 | 120.8° | 120.0° |
| C6 | C7 | C8 | 119.7° | 119.9° |
| H6 | C6 | H6A | 109.1° | 109.5° |
| C10 | C7 | C8 | 119.5° | 120.1° |
| C7 | C10 | C11 | 119.9° | 120.1° |
| C7 | C10 | H10 | 120.0° | 119.9° |
| C7 | C8 | C9 | 120.5° | 120.1° |
| C7 | C8 | H8 | 119.7° | 120.0° |
| C9 | C8 | H8 | 119.8° | 119.9° |
| C8 | C9 | C12 | 119.9° | 119.9° |
| C8 | C9 | H9 | 120.0° | 120.1° |
| C12 | C9 | H9 | 120.1° | 120.0° |
| C9 | C12 | C11 | 119.5° | 119.8° |
| C9 | C12 | N1 | 121.9° | 120.1° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C10 | C11 | H11 | 119.7° | 120.0° |
| C10 | C11 | C12 | 120.6° | 119.9° |
| H11 | C11 | C12 | 119.7° | 120.0° |
| C11 | C12 | N1 | 118.5° | 120.1° |
| C12 | N1 | HN1 | 118.8° | 120.0° |
| C12 | N1 | C13 | 122.4° | 120.0° |
| HN1 | N1 | C13 | 118.8° | 119.9° |
| N1 | C13 | C14 | 118.3° | 120.0° |
| N1 | C13 | O2 | 122.1° | 120.0° |
| C14 | C13 | O2 | 119.6° | 120.0° |
| C13 | C14 | C15 | 112.4° | 109.4° |
| C13 | C14 | H14 | 108.5° | 109.4° |
| C13 | C14 | H14A | 107.8° | 109.5° |
| C15 | C14 | H14 | 108.5° | 109.5° |
| C15 | C14 | H14A | 107.8° | 109.5° |
| C14 | C15 | C16 | 109.9° | 109.4° |
| C14 | C15 | H15 | 109.3° | 109.5° |
| C14 | C15 | H15A | 109.2° | 109.5° |
| H14 | C14 | H14A | 111.8° | 109.5° |
| C16 | C15 | H15 | 109.3° | 109.5° |
| C16 | C15 | H15A | 109.3° | 109.4° |
| C15 | C16 | C17 | 108.8° | 109.5° |
| C15 | C16 | H16 | 109.7° | 109.5° |
| C15 | C16 | H16A | 109.8° | 109.4° |
| H15 | C15 | H15A | 109.8° | 109.5° |
| C17 | C16 | H16 | 109.7° | 109.5° |
| C17 | C16 | H16A | 109.9° | 109.5° |
| C16 | C17 | O3 | 120.8° | 120.0° |
| C16 | C17 | O4 | 115.8° | 120.0° |
| H16 | C16 | H16A | 108.9° | 109.5° |
| O3 | C17 | O4 | 123.4° | 120.0° |
| C17 | O4 | HO4 | 109.5° | 117.0° |
| H21 | C18 | H22 | 109.5° | 109.5° |
| H21 | C18 | H23 | 109.4° | 109.4° |
| H22 | C18 | H23 | 109.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | C18 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 179.5° | 7.4° |
| C1 | C2 | C3 | H3 | 0.5° | 172.5° |
| C1 | C2 | C18 | H21 | 117.6° | 89.9° |
| C1 | C2 | C18 | H22 | 2.4° | 150.0° |
| C1 | C2 | C18 | H23 | 122.5° | 30.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | C3 | 94.5° | 84.0° |
| H1 | C1 | C2 | C18 | 85.5° | 96.0° |
| H1A | C1 | C2 | C3 | 145.5° | 156.1° |
| H1A | C1 | C2 | C18 | 34.5° | 24.0° |
| H1B | C1 | C2 | C3 | 25.5° | 36.0° |
| H1B | C1 | C2 | C18 | 154.5° | 144.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | O1 | 0.9° | 5.8° |
| C2 | C3 | C4 | C5 | 179.7° | 174.3° |
| C3 | C2 | C18 | H21 | 62.4° | 90.0° |
| C3 | C2 | C18 | H22 | 177.6° | 30.1° |
| C3 | C2 | C18 | H23 | 57.5° | 150.0° |
| C18 | C2 | C3 | C4 | 0.5° | 172.5° |
| C18 | C2 | C3 | H3 | 179.5° | 7.5° |
| C2 | C18 | H21 | H22 | 120.0° | 120.1° |
| C2 | C18 | H21 | H23 | 120.0° | 120.0° |
| C2 | C18 | H22 | H23 | 120.0° | 120.0° |
| C3 | C4 | O1 | C5 | 178.7° | 179.9° |
| C3 | C4 | C5 | H5 | 24.7° | 60.0° |
| C3 | C4 | C5 | H5A | 147.0° | 59.9° |
| C3 | C4 | C5 | C6 | 95.2° | 180.0° |
| H3 | C3 | C4 | O1 | 179.1° | 174.2° |
| H3 | C3 | C4 | C5 | 0.3° | 5.7° |
| O1 | C4 | C5 | H5 | 154.0° | 120.1° |
| O1 | C4 | C5 | H5A | 31.7° | 120.0° |
| O1 | C4 | C5 | C6 | 86.0° | 0.1° |
| C4 | C5 | H5 | H5A | 117.9° | 120.0° |
| C4 | C5 | H5 | C6 | 124.2° | 120.0° |
| C4 | C5 | H5A | C6 | 122.8° | 120.0° |
| C4 | C5 | C6 | C7 | 109.6° | 180.0° |
| C4 | C5 | C6 | H6 | 10.3° | 60.1° |
| C4 | C5 | C6 | H6A | 130.2° | 60.0° |
| H5 | C5 | H5A | C6 | 118.6° | 120.0° |
| H5 | C5 | C6 | C7 | 130.4° | 60.0° |
| H5 | C5 | C6 | H6 | 109.6° | 180.0° |
| H5 | C5 | C6 | H6A | 10.2° | 60.0° |
| H5A | C5 | C6 | C7 | 8.1° | 60.0° |
| H5A | C5 | C6 | H6 | 128.1° | 60.0° |
| H5A | C5 | C6 | H6A | 112.1° | 179.9° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 120.2° | 120.0° |
| C5 | C6 | H6 | H6A | 120.2° | 120.1° |
| C5 | C6 | C7 | C10 | 33.1° | 90.0° |
| C5 | C6 | C7 | C8 | 146.3° | 89.7° |
| C7 | C6 | H6 | H6A | 120.2° | 119.9° |
| C6 | C7 | C10 | C8 | 179.4° | 179.7° |
| C6 | C7 | C8 | C9 | 179.6° | 180.0° |
| C6 | C7 | C8 | H8 | 0.4° | 0.1° |
| C6 | C7 | C10 | C11 | 179.5° | 180.0° |
| C6 | C7 | C10 | H10 | 0.5° | 0.0° |
| H6 | C6 | C7 | C10 | 153.1° | 30.0° |
| H6 | C6 | C7 | C8 | 26.3° | 150.3° |
| H6A | C6 | C7 | C10 | 87.1° | 150.0° |
| H6A | C6 | C7 | C8 | 93.5° | 30.3° |
| C10 | C7 | C8 | C9 | 0.1° | 0.3° |
| C10 | C7 | C8 | H8 | 179.9° | 179.8° |
| C7 | C10 | C11 | H10 | 180.0° | 180.0° |
| C7 | C10 | C11 | H11 | 179.8° | 180.0° |
| C7 | C10 | C11 | C12 | 0.2° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C12 | 0.1° | 0.0° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C7 | C10 | C11 | 0.1° | 0.3° |
| C8 | C7 | C10 | H10 | 179.9° | 179.7° |
| C8 | C9 | C12 | H9 | 180.0° | 180.0° |
| C8 | C9 | C12 | C11 | 0.3° | 0.3° |
| C8 | C9 | C12 | N1 | 179.2° | 180.0° |
| H8 | C8 | C9 | C12 | 179.9° | 180.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.1° |
| C9 | C12 | C11 | C10 | 0.4° | 0.3° |
| C9 | C12 | C11 | H11 | 179.6° | 179.8° |
| C9 | C12 | C11 | N1 | 178.9° | 179.7° |
| C9 | C12 | N1 | HN1 | 118.3° | 140.9° |
| C9 | C12 | N1 | C13 | 61.7° | 39.2° |
| H9 | C9 | C12 | C11 | 179.7° | 179.7° |
| H9 | C9 | C12 | N1 | 0.8° | 0.0° |
| C10 | C11 | H11 | C12 | 180.0° | 180.0° |
| C10 | C11 | C12 | N1 | 179.3° | 180.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| H10 | C10 | C11 | C12 | 179.8° | 180.0° |
| H11 | C11 | C12 | N1 | 0.6° | 0.0° |
| C11 | C12 | N1 | HN1 | 62.8° | 39.4° |
| C11 | C12 | N1 | C13 | 117.2° | 140.6° |
| C12 | N1 | HN1 | C13 | 180.0° | 179.9° |
| C12 | N1 | C13 | C14 | 178.1° | 173.6° |
| C12 | N1 | C13 | O2 | 2.3° | 6.3° |
| HN1 | N1 | C13 | C14 | 1.9° | 6.4° |
| HN1 | N1 | C13 | O2 | 177.7° | 173.7° |
| N1 | C13 | C14 | O2 | 179.7° | 179.9° |
| N1 | C13 | C14 | C15 | 11.8° | 180.0° |
| N1 | C13 | C14 | H14 | 108.3° | 60.1° |
| N1 | C13 | C14 | H14A | 130.5° | 59.9° |
| C13 | C14 | C15 | H14 | 120.0° | 119.9° |
| C13 | C14 | C15 | H14A | 118.7° | 120.0° |
| C13 | C14 | H14 | H14A | 118.8° | 120.0° |
| C13 | C14 | C15 | C16 | 87.8° | 179.9° |
| C13 | C14 | C15 | H15 | 152.2° | 60.1° |
| C13 | C14 | C15 | H15A | 32.1° | 60.0° |
| O2 | C13 | C14 | C15 | 167.9° | 0.1° |
| O2 | C13 | C14 | H14 | 72.1° | 120.0° |
| O2 | C13 | C14 | H14A | 49.2° | 120.0° |
| C15 | C14 | H14 | H14A | 118.8° | 120.1° |
| C14 | C15 | C16 | H15 | 120.0° | 120.0° |
| C14 | C15 | C16 | H15A | 119.8° | 120.0° |
| C14 | C15 | H15 | H15A | 119.8° | 120.1° |
| C14 | C15 | C16 | C17 | 135.9° | 180.0° |
| C14 | C15 | C16 | H16 | 15.8° | 60.0° |
| C14 | C15 | C16 | H16A | 103.9° | 60.0° |
| H14 | C14 | C15 | C16 | 32.2° | 60.0° |
| H14 | C14 | C15 | H15 | 87.8° | 180.0° |
| H14 | C14 | C15 | H15A | 152.1° | 59.9° |
| H14A | C14 | C15 | C16 | 153.5° | 60.0° |
| H14A | C14 | C15 | H15 | 33.5° | 59.9° |
| H14A | C14 | C15 | H15A | 86.7° | 180.0° |
| C16 | C15 | H15 | H15A | 119.9° | 120.0° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 120.3° | 119.9° |
| C15 | C16 | H16 | H16A | 120.3° | 120.0° |
| C15 | C16 | C17 | O3 | 71.1° | 0.1° |
| C15 | C16 | C17 | O4 | 107.0° | 180.0° |
| H15 | C15 | C16 | C17 | 104.2° | 60.0° |
| H15 | C15 | C16 | H16 | 135.8° | 180.0° |
| H15 | C15 | C16 | H16A | 16.1° | 60.0° |
| H15A | C15 | C16 | C17 | 16.0° | 60.1° |
| H15A | C15 | C16 | H16 | 104.0° | 60.0° |
| H15A | C15 | C16 | H16A | 136.3° | 180.0° |
| C17 | C16 | H16 | H16A | 120.3° | 120.0° |
| C16 | C17 | O3 | O4 | 177.9° | 179.9° |
| C16 | C17 | O4 | HO4 | 178.0° | 180.0° |
| H16 | C16 | C17 | O3 | 168.9° | 119.9° |
| H16 | C16 | C17 | O4 | 13.1° | 60.0° |
| H16A | C16 | C17 | O3 | 49.2° | 120.0° |
| H16A | C16 | C17 | O4 | 132.8° | 60.0° |
| O3 | C17 | O4 | HO4 | 0.0° | 0.1° |
| H21 | C18 | H22 | H23 | 120.0° | 119.9° |
