DKY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | O5 | sing | 1.43Å | 1.46Å | |
| C1 | N1 | sing | 1.46Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | N1 | sing | 1.36Å | 1.41Å | |
| N1 | C10 | sing | 1.35Å | 1.41Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| O2 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | N2 | sing | 1.33Å | 1.35Å | |
| C9 | N2 | doub | 1.33Å | 1.35Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| F3 | C3 | sing | 1.40Å | 1.38Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | N3 | sing | 1.38Å | 1.35Å | |
| C11 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O6 | C6 | sing | 1.43Å | 1.44Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | C8 | doub | 1.35Å | 1.40Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.41Å | 1.41Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | O10 | doub | 1.22Å | 1.23Å | |
| O11 | C11 | doub | 1.22Å | 1.23Å | |
| C11 | C12 | sing | 1.48Å | 1.54Å | |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O5 | 109.1° | 109.4° |
| C2 | C1 | N1 | 117.2° | 109.4° |
| C2 | C1 | H1 | 103.1° | 109.5° |
| C1 | C2 | C3 | 110.7° | 109.1° |
| C1 | C2 | O2 | 110.3° | 109.5° |
| C1 | C2 | H2 | 108.6° | 109.5° |
| O5 | C1 | N1 | 105.1° | 109.5° |
| O5 | C1 | H1 | 115.6° | 109.5° |
| C1 | O5 | C5 | 110.3° | 114.1° |
| N1 | C1 | H1 | 107.1° | 109.5° |
| C1 | N1 | C7 | 122.6° | 119.9° |
| C1 | N1 | C10 | 118.1° | 119.8° |
| C7 | N1 | C10 | 119.3° | 120.3° |
| N1 | C7 | C8 | 118.9° | 119.3° |
| N1 | C7 | H7 | 120.5° | 120.3° |
| N1 | C10 | N2 | 120.0° | 121.1° |
| N1 | C10 | O10 | 120.4° | 119.5° |
| C3 | C2 | O2 | 110.8° | 109.6° |
| C3 | C2 | H2 | 108.0° | 109.5° |
| C2 | C3 | F3 | 110.3° | 109.5° |
| C2 | C3 | C4 | 112.2° | 109.1° |
| C2 | C3 | H3 | 107.3° | 109.5° |
| O2 | C2 | H2 | 108.4° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C10 | N2 | C9 | 122.2° | 120.7° |
| N2 | C10 | O10 | 119.6° | 119.5° |
| N2 | C9 | N3 | 117.1° | 120.2° |
| N2 | C9 | C8 | 120.2° | 119.6° |
| F3 | C3 | C4 | 110.3° | 109.5° |
| F3 | C3 | H3 | 109.3° | 109.6° |
| C4 | C3 | H3 | 107.3° | 109.6° |
| C3 | C4 | O4 | 110.1° | 109.5° |
| C3 | C4 | C5 | 113.4° | 109.2° |
| C3 | C4 | H4 | 106.4° | 109.5° |
| C9 | N3 | C11 | 125.2° | 120.0° |
| C9 | N3 | HN3 | 117.4° | 120.0° |
| N3 | C9 | C8 | 122.7° | 120.2° |
| C11 | N3 | HN3 | 117.4° | 120.0° |
| N3 | C11 | O11 | 124.4° | 120.0° |
| N3 | C11 | C12 | 115.3° | 120.0° |
| O4 | C4 | C5 | 109.4° | 109.5° |
| O4 | C4 | H4 | 110.5° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C5 | C4 | H4 | 107.0° | 109.5° |
| C4 | C5 | C6 | 110.7° | 109.5° |
| C4 | C5 | O5 | 110.8° | 109.4° |
| C4 | C5 | H5 | 107.1° | 109.5° |
| C6 | C5 | O5 | 107.4° | 109.5° |
| C6 | C5 | H5 | 110.5° | 109.5° |
| C5 | C6 | O6 | 108.4° | 109.5° |
| C5 | C6 | H6 | 109.8° | 109.5° |
| C5 | C6 | H6A | 109.8° | 109.5° |
| O5 | C5 | H5 | 110.4° | 109.5° |
| O6 | C6 | H6 | 109.9° | 109.5° |
| O6 | C6 | H6A | 109.9° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.1° |
| H6 | C6 | H6A | 109.1° | 109.4° |
| C8 | C7 | H7 | 120.6° | 120.4° |
| C7 | C8 | C9 | 119.4° | 119.0° |
| C7 | C8 | H8 | 120.3° | 120.5° |
| C9 | C8 | H8 | 120.3° | 120.4° |
| O11 | C11 | C12 | 120.3° | 120.0° |
| C11 | C12 | C13 | 119.7° | 120.2° |
| C11 | C12 | C17 | 120.9° | 120.1° |
| C13 | C12 | C17 | 119.4° | 119.7° |
| C12 | C13 | C14 | 120.7° | 119.8° |
| C12 | C13 | H13 | 119.6° | 120.1° |
| C12 | C17 | C16 | 120.2° | 119.8° |
| C12 | C17 | H17 | 119.9° | 120.1° |
| C14 | C13 | H13 | 119.6° | 120.1° |
| C13 | C14 | C15 | 119.3° | 120.2° |
| C13 | C14 | H14 | 120.3° | 119.9° |
| C15 | C14 | H14 | 120.4° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.3° |
| C14 | C15 | H15 | 119.8° | 119.8° |
| C16 | C15 | H15 | 119.9° | 119.9° |
| C15 | C16 | C17 | 120.1° | 120.2° |
| C15 | C16 | H16 | 120.0° | 119.9° |
| C17 | C16 | H16 | 120.0° | 119.9° |
| C16 | C17 | H17 | 119.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O5 | N1 | 126.5° | 120.0° |
| C2 | C1 | O5 | H1 | 115.6° | 120.0° |
| C2 | C1 | N1 | H1 | 115.2° | 120.0° |
| C2 | C1 | N1 | C7 | 35.3° | 115.4° |
| C2 | C1 | N1 | C10 | 146.1° | 65.0° |
| C1 | C2 | C3 | O2 | 122.7° | 119.9° |
| C1 | C2 | C3 | H2 | 118.7° | 119.9° |
| C1 | C2 | O2 | H2 | 118.7° | 120.2° |
| C1 | C2 | O2 | HO2 | 180.0° | 180.0° |
| C1 | C2 | C3 | F3 | 169.3° | 176.9° |
| C1 | C2 | C3 | C4 | 45.9° | 57.0° |
| C1 | C2 | C3 | H3 | 71.7° | 63.0° |
| C2 | C1 | O5 | C5 | 68.7° | 61.2° |
| O5 | C1 | N1 | H1 | 123.5° | 120.1° |
| O5 | C1 | N1 | C7 | 86.0° | 124.7° |
| O5 | C1 | N1 | C10 | 92.6° | 54.9° |
| O5 | C1 | C2 | C3 | 59.0° | 57.6° |
| O5 | C1 | C2 | O2 | 177.9° | 177.6° |
| O5 | C1 | C2 | H2 | 59.3° | 62.3° |
| C1 | O5 | C5 | C4 | 63.1° | 61.2° |
| C1 | O5 | C5 | C6 | 175.9° | 178.8° |
| C1 | O5 | C5 | H5 | 55.4° | 58.8° |
| C1 | N1 | C7 | C10 | 178.6° | 179.6° |
| N1 | C1 | C2 | C3 | 178.2° | 177.6° |
| N1 | C1 | C2 | O2 | 58.7° | 62.4° |
| N1 | C1 | C2 | H2 | 59.9° | 57.7° |
| C1 | N1 | C10 | N2 | 179.6° | 179.8° |
| N1 | C1 | O5 | C5 | 164.8° | 178.9° |
| C1 | N1 | C7 | C8 | 179.1° | 179.9° |
| C1 | N1 | C7 | H7 | 0.9° | 0.1° |
| C1 | N1 | C10 | O10 | 1.2° | 0.1° |
| H1 | C1 | N1 | C7 | 150.4° | 4.7° |
| H1 | C1 | N1 | C10 | 30.9° | 175.0° |
| H1 | C1 | C2 | C3 | 64.4° | 62.4° |
| H1 | C1 | C2 | O2 | 58.7° | 57.5° |
| H1 | C1 | C2 | H2 | 177.3° | 177.7° |
| H1 | C1 | O5 | C5 | 46.9° | 58.8° |
| C7 | N1 | C10 | N2 | 0.9° | 0.6° |
| N1 | C7 | C8 | H7 | 180.0° | 180.0° |
| N1 | C7 | C8 | C9 | 0.6° | 0.0° |
| N1 | C7 | C8 | H8 | 179.4° | 179.9° |
| C7 | N1 | C10 | O10 | 179.9° | 179.7° |
| N1 | C10 | N2 | O10 | 179.2° | 179.6° |
| N1 | C10 | N2 | C9 | 0.0° | 0.6° |
| C10 | N1 | C7 | C8 | 0.5° | 0.3° |
| C10 | N1 | C7 | H7 | 179.5° | 179.7° |
| C3 | C2 | O2 | H2 | 118.3° | 120.2° |
| C3 | C2 | O2 | HO2 | 57.1° | 60.3° |
| C2 | C3 | F3 | C4 | 124.5° | 119.6° |
| C2 | C3 | F3 | H3 | 117.8° | 120.2° |
| C2 | C3 | C4 | H3 | 117.7° | 119.9° |
| C2 | C3 | C4 | O4 | 164.3° | 176.9° |
| C2 | C3 | C4 | C5 | 41.3° | 57.0° |
| C2 | C3 | C4 | H4 | 76.0° | 62.9° |
| O2 | C2 | C3 | F3 | 68.0° | 63.2° |
| O2 | C2 | C3 | C4 | 168.6° | 176.9° |
| O2 | C2 | C3 | H3 | 51.0° | 57.0° |
| H2 | C2 | O2 | HO2 | 61.3° | 59.8° |
| H2 | C2 | C3 | F3 | 50.6° | 57.0° |
| H2 | C2 | C3 | C4 | 72.8° | 62.9° |
| H2 | C2 | C3 | H3 | 169.6° | 177.2° |
| C10 | N2 | C9 | N3 | 179.1° | 179.7° |
| C10 | N2 | C9 | C8 | 1.1° | 0.3° |
| N2 | C9 | N3 | C8 | 177.9° | 180.0° |
| N2 | C9 | N3 | C11 | 161.7° | 0.0° |
| N2 | C9 | N3 | HN3 | 18.3° | 180.0° |
| N2 | C9 | C8 | C7 | 1.5° | 0.0° |
| N2 | C9 | C8 | H8 | 178.5° | 179.9° |
| C9 | N2 | C10 | O10 | 179.3° | 179.8° |
| F3 | C3 | C4 | H3 | 119.0° | 120.2° |
| F3 | C3 | C4 | O4 | 72.3° | 63.3° |
| F3 | C3 | C4 | C5 | 164.7° | 176.9° |
| F3 | C3 | C4 | H4 | 47.4° | 57.0° |
| C3 | C4 | O4 | C5 | 125.2° | 119.7° |
| C3 | C4 | O4 | H4 | 117.2° | 120.2° |
| C3 | C4 | C5 | H4 | 116.9° | 119.9° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.1° |
| C3 | C4 | C5 | C6 | 168.4° | 177.6° |
| C3 | C4 | C5 | O5 | 49.3° | 57.6° |
| C3 | C4 | C5 | H5 | 71.2° | 62.3° |
| H3 | C3 | C4 | O4 | 46.6° | 56.9° |
| H3 | C3 | C4 | C5 | 76.3° | 62.9° |
| H3 | C3 | C4 | H4 | 166.3° | 177.2° |
| C9 | N3 | C11 | HN3 | 180.0° | 180.0° |
| N3 | C9 | C8 | C7 | 179.3° | 180.0° |
| N3 | C9 | C8 | H8 | 0.7° | 0.1° |
| C9 | N3 | C11 | O11 | 1.2° | 0.0° |
| C9 | N3 | C11 | C12 | 179.1° | 180.0° |
| C11 | N3 | C9 | C8 | 20.4° | 180.0° |
| N3 | C11 | O11 | C12 | 179.7° | 179.9° |
| N3 | C11 | C12 | C13 | 168.9° | 180.0° |
| N3 | C11 | C12 | C17 | 10.3° | 0.3° |
| HN3 | N3 | C9 | C8 | 159.6° | 0.0° |
| HN3 | N3 | C11 | O11 | 178.8° | 180.0° |
| HN3 | N3 | C11 | C12 | 1.0° | 0.0° |
| O4 | C4 | C5 | H4 | 119.8° | 120.2° |
| O4 | C4 | C5 | C6 | 68.3° | 62.5° |
| O4 | C4 | C5 | O5 | 172.6° | 177.5° |
| O4 | C4 | C5 | H5 | 52.1° | 57.6° |
| C5 | C4 | O4 | HO4 | 54.8° | 179.7° |
| C4 | C5 | C6 | O5 | 121.1° | 119.9° |
| C4 | C5 | C6 | H5 | 118.4° | 120.0° |
| C4 | C5 | O5 | H5 | 118.5° | 119.9° |
| C4 | C5 | C6 | O6 | 49.4° | 175.0° |
| C4 | C5 | C6 | H6 | 169.4° | 55.0° |
| C4 | C5 | C6 | H6A | 70.6° | 65.0° |
| H4 | C4 | O4 | HO4 | 62.8° | 60.1° |
| H4 | C4 | C5 | C6 | 51.4° | 57.7° |
| H4 | C4 | C5 | O5 | 67.6° | 62.3° |
| H4 | C4 | C5 | H5 | 171.9° | 177.8° |
| C6 | C5 | O5 | H5 | 120.5° | 120.1° |
| C5 | C6 | O6 | H6 | 120.0° | 120.0° |
| C5 | C6 | O6 | H6A | 120.0° | 120.0° |
| C5 | C6 | H6 | H6A | 120.4° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O5 | C5 | C6 | O6 | 71.7° | 65.1° |
| O5 | C5 | C6 | H6 | 48.3° | 174.9° |
| O5 | C5 | C6 | H6A | 168.3° | 55.0° |
| H5 | C5 | C6 | O6 | 167.8° | 55.0° |
| H5 | C5 | C6 | H6 | 72.2° | 65.1° |
| H5 | C5 | C6 | H6A | 47.8° | 175.0° |
| O6 | C6 | H6 | H6A | 120.5° | 120.0° |
| H6 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H6A | C6 | O6 | HO6 | 60.0° | 60.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| H7 | C7 | C8 | C9 | 179.4° | 180.0° |
| H7 | C7 | C8 | H8 | 0.7° | 0.1° |
| O11 | C11 | C12 | C13 | 11.4° | 0.0° |
| O11 | C11 | C12 | C17 | 169.5° | 179.8° |
| C11 | C12 | C13 | C17 | 179.2° | 179.7° |
| C11 | C12 | C13 | C14 | 179.5° | 180.0° |
| C11 | C12 | C13 | H13 | 0.5° | 0.0° |
| C11 | C12 | C17 | C16 | 179.5° | 179.7° |
| C11 | C12 | C17 | H17 | 0.5° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C13 | C12 | C17 | C16 | 0.3° | 0.6° |
| C13 | C12 | C17 | H17 | 179.7° | 179.7° |
| C17 | C12 | C13 | C14 | 0.3° | 0.2° |
| C17 | C12 | C13 | H13 | 179.7° | 179.7° |
| C12 | C17 | C16 | C15 | 0.1° | 0.6° |
| C12 | C17 | C16 | H17 | 180.0° | 179.7° |
| C12 | C17 | C16 | H16 | 179.9° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| H13 | C13 | C14 | C15 | 180.0° | 180.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.3° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| H14 | C14 | C15 | C16 | 179.8° | 179.9° |
| H14 | C14 | C15 | H15 | 0.2° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C15 | C16 | C17 | H17 | 179.9° | 179.7° |
| H15 | C15 | C16 | C17 | 179.8° | 179.7° |
| H15 | C15 | C16 | H16 | 0.2° | 0.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
