JKN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C18 | sing | 1.43Å | 1.43Å | |
| C22 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | C23 | sing | 1.53Å | 1.54Å | |
| C18 | C15 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.46Å | |
| C11 | N9 | sing | 1.37Å | 1.38Å | |
| C11 | N5 | doub | 1.31Å | 1.31Å | |
| N9 | C8 | sing | 1.35Å | 1.34Å | |
| N5 | C2 | sing | 1.35Å | 1.34Å | |
| C8 | O10 | doub | 1.22Å | 1.25Å | |
| C8 | C4 | sing | 1.47Å | 1.46Å | |
| C2 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| F20 | C1 | sing | 1.35Å | 1.35Å | |
| C1 | C3 | doub | 1.38Å | 1.35Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | F21 | sing | 1.35Å | 1.35Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| O19 | H11 | sing | 0.97Å | 0.95Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C18 | C22 | 105.9° | 109.5° |
| O19 | C18 | C23 | 106.9° | 109.5° |
| O19 | C18 | C15 | 111.5° | 109.5° |
| C18 | O19 | H11 | 109.5° | 114.0° |
| C22 | C18 | C23 | 110.0° | 109.5° |
| C22 | C18 | C15 | 110.8° | 109.4° |
| C18 | C22 | H6 | 109.5° | 109.5° |
| C18 | C22 | H7 | 109.5° | 109.5° |
| C18 | C22 | H8 | 109.5° | 109.4° |
| C23 | C18 | C15 | 111.6° | 109.5° |
| C18 | C23 | H12 | 109.5° | 109.4° |
| C18 | C23 | H13 | 109.4° | 109.4° |
| C18 | C23 | H14 | 109.5° | 109.5° |
| C18 | C15 | C16 | 119.2° | 119.8° |
| C18 | C15 | C14 | 122.2° | 119.9° |
| C16 | C15 | C14 | 118.7° | 120.3° |
| C15 | C16 | C17 | 119.3° | 120.2° |
| C15 | C16 | H5 | 120.4° | 119.9° |
| C15 | C14 | C13 | 122.6° | 120.2° |
| C15 | C14 | H4 | 118.7° | 119.9° |
| C16 | C17 | C12 | 121.4° | 119.8° |
| C17 | C16 | H5 | 120.3° | 119.9° |
| C16 | C17 | H10 | 119.3° | 120.1° |
| C14 | C13 | C12 | 119.0° | 119.9° |
| C14 | C13 | H3 | 120.5° | 120.1° |
| C13 | C14 | H4 | 118.7° | 120.0° |
| C17 | C12 | C13 | 118.8° | 119.7° |
| C17 | C12 | C11 | 123.3° | 120.2° |
| C12 | C17 | H10 | 119.3° | 120.1° |
| C13 | C12 | C11 | 117.6° | 120.2° |
| C12 | C13 | H3 | 120.5° | 120.0° |
| C12 | C11 | N9 | 118.3° | 118.5° |
| C12 | C11 | N5 | 119.4° | 118.5° |
| N9 | C11 | N5 | 122.4° | 123.0° |
| C11 | N9 | C8 | 122.4° | 120.4° |
| C11 | N9 | H9 | 118.8° | 119.8° |
| C11 | N5 | C2 | 120.1° | 121.7° |
| N9 | C8 | O10 | 122.5° | 121.3° |
| N9 | C8 | C4 | 116.1° | 117.4° |
| C8 | N9 | H9 | 118.8° | 119.8° |
| N5 | C2 | C4 | 120.8° | 119.2° |
| N5 | C2 | C1 | 122.2° | 121.5° |
| O10 | C8 | C4 | 121.3° | 121.3° |
| C8 | C4 | C2 | 118.0° | 118.2° |
| C8 | C4 | C7 | 121.9° | 121.8° |
| C4 | C2 | C1 | 117.0° | 119.3° |
| C2 | C4 | C7 | 120.1° | 120.0° |
| C2 | C1 | F20 | 116.7° | 120.1° |
| C2 | C1 | C3 | 123.9° | 119.7° |
| C4 | C7 | C6 | 119.1° | 119.6° |
| C4 | C7 | H2 | 120.5° | 120.2° |
| F20 | C1 | C3 | 119.0° | 120.2° |
| C1 | C3 | C6 | 117.8° | 120.8° |
| C1 | C3 | H1 | 121.1° | 119.6° |
| C7 | C6 | C3 | 121.6° | 120.6° |
| C7 | C6 | F21 | 119.8° | 119.7° |
| C6 | C7 | H2 | 120.4° | 120.2° |
| C3 | C6 | F21 | 118.4° | 119.7° |
| C6 | C3 | H1 | 121.1° | 119.6° |
| H6 | C22 | H7 | 109.4° | 109.5° |
| H6 | C22 | H8 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.4° |
| H12 | C23 | H13 | 109.5° | 109.5° |
| H12 | C23 | H14 | 109.4° | 109.5° |
| H13 | C23 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C18 | C22 | C23 | 115.2° | 120.0° |
| O19 | C18 | C22 | C15 | 121.0° | 120.0° |
| O19 | C18 | C23 | C15 | 122.1° | 120.0° |
| O19 | C18 | C15 | C16 | 1.4° | 30.0° |
| O19 | C18 | C15 | C14 | 178.1° | 150.3° |
| O19 | C18 | C22 | H6 | 180.0° | 180.0° |
| O19 | C18 | C22 | H7 | 60.0° | 60.0° |
| O19 | C18 | C22 | H8 | 60.0° | 60.0° |
| O19 | C18 | C23 | H12 | 180.0° | 60.0° |
| O19 | C18 | C23 | H13 | 60.0° | 60.0° |
| O19 | C18 | C23 | H14 | 60.0° | 180.0° |
| C22 | C18 | C23 | C15 | 123.4° | 119.9° |
| C22 | C18 | C15 | C16 | 116.3° | 150.0° |
| C22 | C18 | C15 | C14 | 64.2° | 30.3° |
| C18 | C22 | H6 | H7 | 120.0° | 120.0° |
| C18 | C22 | H6 | H8 | 120.0° | 120.0° |
| C18 | C22 | H7 | H8 | 120.0° | 119.9° |
| C22 | C18 | O19 | H11 | 180.0° | 60.0° |
| C22 | C18 | C23 | H12 | 65.4° | 60.1° |
| C22 | C18 | C23 | H13 | 174.6° | 180.0° |
| C22 | C18 | C23 | H14 | 54.6° | 60.0° |
| C23 | C18 | C15 | C16 | 120.7° | 90.0° |
| C23 | C18 | C15 | C14 | 58.7° | 89.7° |
| C23 | C18 | C22 | H6 | 64.8° | 59.9° |
| C23 | C18 | C22 | H7 | 55.2° | 180.0° |
| C23 | C18 | C22 | H8 | 175.1° | 60.1° |
| C23 | C18 | O19 | H11 | 62.7° | 180.0° |
| C18 | C23 | H12 | H13 | 120.0° | 119.9° |
| C18 | C23 | H12 | H14 | 120.0° | 120.1° |
| C18 | C23 | H13 | H14 | 120.0° | 120.0° |
| C18 | C15 | C16 | C14 | 179.5° | 179.6° |
| C18 | C15 | C16 | C17 | 178.9° | 180.0° |
| C18 | C15 | C14 | C13 | 176.9° | 179.7° |
| C18 | C15 | C14 | H4 | 3.1° | 0.4° |
| C18 | C15 | C16 | H5 | 1.1° | 0.3° |
| C15 | C18 | C22 | H6 | 59.0° | 60.0° |
| C15 | C18 | C22 | H7 | 179.0° | 60.0° |
| C15 | C18 | C22 | H8 | 61.0° | 180.0° |
| C15 | C18 | O19 | H11 | 59.5° | 60.0° |
| C15 | C18 | C23 | H12 | 57.9° | 180.0° |
| C15 | C18 | C23 | H13 | 62.1° | 60.0° |
| C15 | C18 | C23 | H14 | 177.9° | 60.0° |
| C15 | C16 | C17 | H5 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 2.6° | 0.0° |
| C15 | C16 | C17 | C12 | 1.6° | 0.6° |
| C16 | C15 | C14 | H4 | 177.4° | 180.0° |
| C15 | C16 | C17 | H10 | 178.4° | 180.0° |
| C14 | C15 | C16 | C17 | 0.6° | 0.3° |
| C15 | C14 | C13 | H4 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 5.4° | 0.0° |
| C15 | C14 | C13 | H3 | 174.6° | 179.9° |
| C14 | C15 | C16 | H5 | 179.4° | 179.9° |
| C16 | C17 | C12 | H10 | 180.0° | 179.4° |
| C16 | C17 | C12 | C13 | 4.4° | 0.5° |
| C16 | C17 | C12 | C11 | 178.1° | 179.7° |
| C14 | C13 | C12 | C17 | 6.1° | 0.2° |
| C14 | C13 | C12 | H3 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 179.8° | 180.0° |
| C17 | C12 | C13 | C11 | 174.1° | 179.8° |
| C17 | C12 | C11 | N9 | 23.5° | 0.3° |
| C17 | C12 | C11 | N5 | 157.5° | 179.8° |
| C17 | C12 | C13 | H3 | 173.9° | 179.7° |
| C12 | C17 | C16 | H5 | 178.5° | 179.7° |
| C13 | C12 | C11 | N9 | 162.7° | 180.0° |
| C13 | C12 | C11 | N5 | 16.3° | 0.0° |
| C12 | C13 | C14 | H4 | 174.6° | 180.0° |
| C13 | C12 | C17 | H10 | 175.7° | 180.0° |
| C12 | C11 | N9 | N5 | 178.9° | 180.0° |
| C12 | C11 | N9 | C8 | 176.0° | 180.0° |
| C12 | C11 | N5 | C2 | 177.4° | 180.0° |
| C11 | C12 | C13 | H3 | 0.2° | 0.1° |
| C12 | C11 | N9 | H9 | 4.0° | 0.0° |
| C11 | C12 | C17 | H10 | 1.9° | 0.3° |
| C11 | N9 | C8 | H9 | 180.0° | 180.0° |
| N9 | C11 | N5 | C2 | 3.7° | 0.0° |
| C11 | N9 | C8 | O10 | 179.6° | 179.9° |
| C11 | N9 | C8 | C4 | 1.9° | 0.0° |
| N5 | C11 | N9 | C8 | 5.1° | 0.0° |
| C11 | N5 | C2 | C4 | 0.6° | 0.0° |
| C11 | N5 | C2 | C1 | 178.6° | 180.0° |
| N5 | C11 | N9 | H9 | 174.9° | 180.0° |
| N9 | C8 | O10 | C4 | 177.5° | 179.9° |
| N9 | C8 | C4 | C2 | 2.1° | 0.0° |
| N9 | C8 | C4 | C7 | 177.1° | 180.0° |
| N5 | C2 | C4 | C8 | 3.5° | 0.0° |
| N5 | C2 | C4 | C1 | 179.3° | 180.0° |
| N5 | C2 | C4 | C7 | 175.7° | 180.0° |
| N5 | C2 | C1 | F20 | 1.1° | 0.2° |
| N5 | C2 | C1 | C3 | 174.3° | 180.0° |
| O10 | C8 | C4 | C2 | 175.6° | 179.9° |
| O10 | C8 | C4 | C7 | 5.3° | 0.0° |
| O10 | C8 | N9 | H9 | 0.4° | 0.1° |
| C8 | C4 | C2 | C7 | 179.2° | 180.0° |
| C8 | C4 | C2 | C1 | 175.8° | 180.0° |
| C8 | C4 | C7 | C6 | 177.0° | 180.0° |
| C8 | C4 | C7 | H2 | 3.0° | 0.0° |
| C4 | C8 | N9 | H9 | 178.1° | 180.0° |
| C4 | C2 | C1 | F20 | 179.6° | 179.8° |
| C4 | C2 | C1 | C3 | 6.5° | 0.0° |
| C2 | C4 | C7 | C6 | 3.8° | 0.0° |
| C2 | C4 | C7 | H2 | 176.2° | 180.0° |
| C1 | C2 | C4 | C7 | 5.0° | 0.0° |
| C2 | C1 | F20 | C3 | 173.5° | 179.8° |
| C2 | C1 | C3 | C6 | 6.4° | 0.0° |
| C2 | C1 | C3 | H1 | 173.6° | 180.0° |
| C4 | C7 | C6 | H2 | 180.0° | 180.0° |
| C4 | C7 | C6 | C3 | 3.8° | 0.0° |
| C4 | C7 | C6 | F21 | 178.6° | 180.0° |
| F20 | C1 | C3 | C6 | 179.4° | 179.7° |
| F20 | C1 | C3 | H1 | 0.6° | 0.2° |
| C1 | C3 | C6 | C7 | 4.9° | 0.0° |
| C1 | C3 | C6 | H1 | 180.0° | 180.0° |
| C1 | C3 | C6 | F21 | 179.8° | 180.0° |
| C7 | C6 | C3 | F21 | 174.9° | 180.0° |
| C7 | C6 | C3 | H1 | 175.1° | 180.0° |
| C3 | C6 | C7 | H2 | 176.2° | 180.0° |
| F21 | C6 | C3 | H1 | 0.2° | 0.0° |
| F21 | C6 | C7 | H2 | 1.4° | 0.0° |
| H3 | C13 | C14 | H4 | 5.4° | 0.0° |
| H5 | C16 | C17 | H10 | 1.5° | 0.3° |
| H6 | C22 | H7 | H8 | 120.0° | 120.0° |
| H12 | C23 | H13 | H14 | 120.0° | 120.0° |
