K9X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N3 | sing | 1.37Å | 1.43Å | Aromatic |
| C1 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C8 | sing | 1.47Å | 1.46Å | |
| C2 | N4 | sing | 1.34Å | 1.38Å | Aromatic |
| C2 | N6 | doub | 1.32Å | 1.37Å | Aromatic |
| C2 | N9 | sing | 1.37Å | 1.47Å | Aromatic |
| N3 | N5 | sing | 1.29Å | 1.35Å | Aromatic |
| N3 | C20 | sing | 1.47Å | 1.47Å | |
| N4 | C12 | doub | 1.32Å | 1.32Å | Aromatic |
| N5 | C10 | doub | 1.31Å | 1.36Å | Aromatic |
| N6 | C11 | sing | 1.35Å | 1.41Å | Aromatic |
| C7 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| C7 | BR19 | sing | 1.89Å | 1.84Å | |
| C8 | N14 | sing | 1.35Å | 1.37Å | |
| C8 | O17 | doub | 1.22Å | 1.23Å | |
| N9 | C13 | sing | 1.37Å | 1.43Å | Aromatic |
| N9 | C16 | sing | 1.37Å | 1.41Å | Aromatic |
| C10 | C21 | sing | 1.51Å | 1.47Å | |
| C11 | C13 | doub | 1.36Å | 1.42Å | Aromatic |
| C11 | C18 | sing | 1.48Å | 1.46Å | |
| C12 | N14 | sing | 1.39Å | 1.42Å | |
| C12 | C15 | sing | 1.41Å | 1.49Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.42Å | Aromatic |
| C18 | C22 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| N14 | H12 | sing | 0.97Å | 1.00Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C1 | C7 | 105.9° | 106.2° |
| N3 | C1 | C8 | 122.8° | 126.9° |
| C1 | N3 | N5 | 109.9° | 109.6° |
| C1 | N3 | C20 | 130.4° | 125.2° |
| C7 | C1 | C8 | 131.1° | 126.9° |
| C1 | C7 | C10 | 106.2° | 105.3° |
| C1 | C7 | BR19 | 133.1° | 127.3° |
| C1 | C8 | N14 | 117.1° | 120.0° |
| C1 | C8 | O17 | 118.7° | 120.0° |
| N4 | C2 | N6 | 126.7° | 131.6° |
| N4 | C2 | N9 | 121.5° | 120.3° |
| C2 | N4 | C12 | 121.1° | 120.8° |
| N6 | C2 | N9 | 111.8° | 108.1° |
| C2 | N6 | C11 | 104.5° | 109.3° |
| C2 | N9 | C13 | 105.1° | 107.4° |
| C2 | N9 | C16 | 117.3° | 120.2° |
| N5 | N3 | C20 | 119.7° | 125.2° |
| N3 | N5 | C10 | 109.4° | 111.0° |
| N3 | C20 | H3 | 109.5° | 109.4° |
| N3 | C20 | H4 | 109.5° | 109.4° |
| N3 | C20 | H5 | 109.5° | 109.5° |
| N4 | C12 | N14 | 117.1° | 119.9° |
| N4 | C12 | C15 | 121.9° | 120.2° |
| N5 | C10 | C7 | 108.6° | 107.9° |
| N5 | C10 | C21 | 127.6° | 126.0° |
| N6 | C11 | C13 | 112.6° | 108.3° |
| N6 | C11 | C18 | 119.2° | 125.9° |
| C10 | C7 | BR19 | 120.7° | 127.4° |
| C7 | C10 | C21 | 123.8° | 126.1° |
| N14 | C8 | O17 | 124.2° | 120.0° |
| C8 | N14 | C12 | 125.7° | 120.0° |
| C8 | N14 | H12 | 117.2° | 119.9° |
| C13 | N9 | C16 | 137.6° | 132.4° |
| N9 | C13 | C11 | 105.9° | 107.0° |
| N9 | C13 | H1 | 127.0° | 126.5° |
| N9 | C16 | C15 | 121.6° | 119.2° |
| N9 | C16 | H13 | 119.2° | 120.4° |
| C10 | C21 | H6 | 109.5° | 109.4° |
| C10 | C21 | H7 | 109.5° | 109.5° |
| C10 | C21 | H8 | 109.5° | 109.4° |
| C13 | C11 | C18 | 128.1° | 125.8° |
| C11 | C13 | H1 | 127.0° | 126.5° |
| C11 | C18 | C22 | 120.9° | 120.1° |
| C11 | C18 | C23 | 120.4° | 120.1° |
| N14 | C12 | C15 | 120.8° | 119.9° |
| C12 | N14 | H12 | 117.1° | 120.1° |
| C12 | C15 | C16 | 116.5° | 119.3° |
| C12 | C15 | H2 | 121.7° | 120.4° |
| C16 | C15 | H2 | 121.7° | 120.3° |
| C15 | C16 | H13 | 119.2° | 120.4° |
| C22 | C18 | C23 | 118.7° | 119.8° |
| C18 | C22 | C24 | 124.2° | 119.9° |
| C18 | C22 | H9 | 117.9° | 120.1° |
| C18 | C23 | C25 | 118.0° | 119.9° |
| C18 | C23 | H14 | 121.0° | 120.0° |
| C22 | C24 | C26 | 115.8° | 120.1° |
| C24 | C22 | H9 | 117.9° | 120.0° |
| C22 | C24 | H10 | 122.1° | 120.0° |
| C23 | C25 | C26 | 122.4° | 120.1° |
| C25 | C23 | H14 | 121.0° | 120.1° |
| C23 | C25 | H15 | 118.8° | 120.0° |
| C24 | C26 | C25 | 120.8° | 120.3° |
| C26 | C24 | H10 | 122.1° | 120.0° |
| C24 | C26 | H11 | 119.6° | 119.9° |
| C25 | C26 | H11 | 119.6° | 119.9° |
| C26 | C25 | H15 | 118.8° | 119.9° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H3 | C20 | H5 | 109.4° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H6 | C21 | H8 | 109.4° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C1 | C7 | C8 | 174.0° | 180.0° |
| C1 | N3 | N5 | C20 | 179.8° | 179.8° |
| C1 | N3 | N5 | C10 | 0.6° | 0.2° |
| N3 | C1 | C7 | C10 | 1.5° | 0.2° |
| N3 | C1 | C7 | BR19 | 179.1° | 179.9° |
| N3 | C1 | C8 | N14 | 170.8° | 89.6° |
| N3 | C1 | C8 | O17 | 9.4° | 90.4° |
| C1 | N3 | C20 | H3 | 179.7° | 94.7° |
| C1 | N3 | C20 | H4 | 60.3° | 25.3° |
| C1 | N3 | C20 | H5 | 59.8° | 145.3° |
| C7 | C1 | N3 | N5 | 1.3° | 0.1° |
| C7 | C1 | N3 | C20 | 178.9° | 179.8° |
| C1 | C7 | C10 | N5 | 1.2° | 0.3° |
| C1 | C7 | C10 | BR19 | 179.5° | 179.6° |
| C7 | C1 | C8 | N14 | 16.0° | 90.4° |
| C7 | C1 | C8 | O17 | 163.8° | 89.6° |
| C1 | C7 | C10 | C21 | 179.8° | 179.6° |
| C8 | C1 | N3 | N5 | 176.0° | 179.9° |
| C8 | C1 | N3 | C20 | 4.2° | 0.3° |
| C8 | C1 | C7 | C10 | 175.5° | 179.7° |
| C8 | C1 | C7 | BR19 | 5.1° | 0.1° |
| C1 | C8 | N14 | O17 | 179.8° | 180.0° |
| C1 | C8 | N14 | C12 | 176.4° | 174.8° |
| C1 | C8 | N14 | H12 | 3.6° | 5.2° |
| N4 | C2 | N6 | N9 | 178.5° | 179.9° |
| N4 | C2 | N6 | C11 | 177.3° | 180.0° |
| N4 | C2 | N9 | C13 | 176.1° | 179.8° |
| N4 | C2 | N9 | C16 | 1.7° | 0.2° |
| C2 | N4 | C12 | N14 | 176.9° | 180.0° |
| C2 | N4 | C12 | C15 | 1.2° | 0.3° |
| N6 | C2 | N4 | C12 | 179.4° | 179.7° |
| N6 | C2 | N9 | C13 | 2.5° | 0.1° |
| N6 | C2 | N9 | C16 | 179.7° | 179.9° |
| C2 | N6 | C11 | C13 | 0.6° | 0.2° |
| C2 | N6 | C11 | C18 | 177.7° | 180.0° |
| N9 | C2 | N4 | C12 | 1.0° | 0.3° |
| N9 | C2 | N6 | C11 | 1.2° | 0.1° |
| C2 | N9 | C13 | C16 | 177.0° | 180.0° |
| C2 | N9 | C13 | C11 | 2.7° | 0.3° |
| C2 | N9 | C16 | C15 | 0.0° | 0.0° |
| C2 | N9 | C13 | H1 | 177.3° | 180.0° |
| C2 | N9 | C16 | H13 | 180.0° | 180.0° |
| N3 | N5 | C10 | C7 | 0.4° | 0.3° |
| N3 | N5 | C10 | C21 | 179.3° | 179.7° |
| N5 | N3 | C20 | H3 | 0.0° | 85.1° |
| N5 | N3 | C20 | H4 | 120.0° | 154.9° |
| N5 | N3 | C20 | H5 | 120.0° | 34.9° |
| C20 | N3 | N5 | C10 | 179.6° | 180.0° |
| N3 | C20 | H3 | H4 | 120.0° | 119.9° |
| N3 | C20 | H3 | H5 | 120.0° | 120.0° |
| N3 | C20 | H4 | H5 | 120.0° | 120.0° |
| N4 | C12 | N14 | C8 | 143.3° | 0.0° |
| N4 | C12 | N14 | C15 | 175.7° | 179.7° |
| N4 | C12 | C15 | C16 | 2.8° | 0.1° |
| N4 | C12 | C15 | H2 | 177.2° | 179.8° |
| N4 | C12 | N14 | H12 | 36.7° | 179.9° |
| N5 | C10 | C7 | C21 | 179.0° | 180.0° |
| N5 | C10 | C7 | BR19 | 179.3° | 180.0° |
| N5 | C10 | C21 | H6 | 0.0° | 90.0° |
| N5 | C10 | C21 | H7 | 120.0° | 30.0° |
| N5 | C10 | C21 | H8 | 120.0° | 150.0° |
| N6 | C11 | C13 | N9 | 2.2° | 0.3° |
| N6 | C11 | C13 | C18 | 176.7° | 179.8° |
| N6 | C11 | C18 | C22 | 4.8° | 0.0° |
| N6 | C11 | C18 | C23 | 175.5° | 180.0° |
| N6 | C11 | C13 | H1 | 177.8° | 180.0° |
| C7 | C10 | C21 | H6 | 178.8° | 90.0° |
| C7 | C10 | C21 | H7 | 61.2° | 150.0° |
| C7 | C10 | C21 | H8 | 58.8° | 30.0° |
| BR19 | C7 | C10 | C21 | 0.3° | 0.0° |
| C8 | N14 | C12 | H12 | 180.0° | 179.9° |
| C8 | N14 | C12 | C15 | 41.0° | 179.7° |
| O17 | C8 | N14 | C12 | 3.4° | 5.2° |
| O17 | C8 | N14 | H12 | 176.6° | 174.8° |
| N9 | C13 | C11 | H1 | 180.0° | 179.7° |
| N9 | C13 | C11 | C18 | 178.9° | 179.9° |
| C13 | N9 | C16 | C15 | 176.8° | 180.0° |
| C13 | N9 | C16 | H13 | 3.2° | 0.0° |
| C16 | N9 | C13 | C11 | 179.7° | 179.8° |
| N9 | C16 | C15 | C12 | 2.1° | 0.1° |
| N9 | C16 | C15 | H13 | 180.0° | 179.9° |
| C16 | N9 | C13 | H1 | 0.3° | 0.1° |
| N9 | C16 | C15 | H2 | 178.0° | 180.0° |
| C10 | C21 | H6 | H7 | 120.0° | 120.0° |
| C10 | C21 | H6 | H8 | 120.0° | 119.9° |
| C10 | C21 | H7 | H8 | 120.0° | 120.0° |
| C13 | C11 | C18 | C22 | 171.7° | 179.8° |
| C13 | C11 | C18 | C23 | 8.0° | 0.2° |
| C11 | C18 | C22 | C23 | 179.7° | 180.0° |
| C11 | C18 | C22 | C24 | 179.2° | 180.0° |
| C11 | C18 | C23 | C25 | 178.4° | 179.4° |
| C18 | C11 | C13 | H1 | 1.1° | 0.2° |
| C11 | C18 | C22 | H9 | 0.8° | 0.3° |
| C11 | C18 | C23 | H14 | 1.6° | 0.0° |
| N14 | C12 | C15 | C16 | 178.3° | 179.8° |
| N14 | C12 | C15 | H2 | 1.7° | 0.2° |
| C12 | C15 | C16 | H2 | 180.0° | 179.9° |
| C15 | C12 | N14 | H12 | 139.0° | 0.4° |
| C12 | C15 | C16 | H13 | 178.0° | 180.0° |
| C18 | C22 | C24 | H9 | 180.0° | 179.7° |
| C22 | C18 | C23 | C25 | 1.9° | 0.5° |
| C18 | C22 | C24 | C26 | 1.5° | 0.3° |
| C18 | C22 | C24 | H10 | 178.5° | 179.7° |
| C22 | C18 | C23 | H14 | 178.1° | 180.0° |
| C23 | C18 | C22 | C24 | 1.1° | 0.0° |
| C18 | C23 | C25 | H14 | 180.0° | 179.4° |
| C18 | C23 | C25 | C26 | 3.3° | 0.9° |
| C23 | C18 | C22 | H9 | 178.9° | 179.8° |
| C18 | C23 | C25 | H15 | 176.7° | 180.0° |
| C22 | C24 | C26 | H10 | 180.0° | 180.0° |
| C22 | C24 | C26 | C25 | 2.7° | 0.0° |
| C22 | C24 | C26 | H11 | 177.3° | 179.9° |
| C23 | C25 | C26 | C24 | 3.8° | 0.6° |
| C23 | C25 | C26 | H15 | 180.0° | 179.1° |
| C23 | C25 | C26 | H11 | 176.2° | 179.5° |
| C24 | C26 | C25 | H11 | 180.0° | 179.9° |
| C26 | C24 | C22 | H9 | 178.5° | 180.0° |
| C24 | C26 | C25 | H15 | 176.2° | 179.7° |
| C25 | C26 | C24 | H10 | 177.3° | 180.0° |
| C26 | C25 | C23 | H14 | 176.7° | 179.7° |
| H2 | C15 | C16 | H13 | 2.0° | 0.1° |
| H3 | C20 | H4 | H5 | 119.9° | 120.0° |
| H6 | C21 | H7 | H8 | 120.0° | 120.0° |
| H9 | C22 | C24 | H10 | 1.5° | 0.0° |
| H10 | C24 | C26 | H11 | 2.7° | 0.1° |
| H11 | C26 | C25 | H15 | 3.8° | 0.4° |
| H14 | C23 | C25 | H15 | 3.3° | 0.6° |
