K9A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | N2 | sing | 1.47Å | 1.46Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | N2 | sing | 1.40Å | 1.41Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | N3 | sing | 1.47Å | 1.47Å | |
| N2 | C14 | sing | 1.47Å | 1.46Å | |
| C5 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C3 | sing | 1.48Å | 1.39Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| N6 | C18 | sing | 1.39Å | 1.36Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | N | sing | 1.32Å | 1.35Å | Aromatic |
| N3 | C13 | sing | 1.47Å | 1.47Å | |
| N3 | C15 | sing | 1.40Å | 1.42Å | |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | N5 | sing | 1.33Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| N | C1 | doub | 1.32Å | 1.36Å | Aromatic |
| C4 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C17 | doub | 1.32Å | 1.35Å | Aromatic |
| C16 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C17 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| C17 | N7 | sing | 1.39Å | 1.35Å | |
| N7 | H1 | sing | 0.97Å | 1.00Å | |
| N7 | H2 | sing | 0.97Å | 1.00Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| N6 | H4 | sing | 0.97Å | 1.00Å | |
| N6 | H5 | sing | 0.97Å | 1.00Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | H19 | sing | 1.08Å | 1.08Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 119.2° | 120.2° |
| C7 | C8 | C9 | 120.8° | 120.1° |
| C7 | C8 | H14 | 119.6° | 119.9° |
| C8 | C7 | H15 | 120.4° | 119.9° |
| C7 | C6 | C5 | 121.0° | 120.0° |
| C6 | C7 | H15 | 120.4° | 119.9° |
| C7 | C6 | H16 | 119.5° | 120.0° |
| C8 | C9 | N2 | 119.4° | 120.0° |
| C8 | C9 | C10 | 119.6° | 120.0° |
| C9 | C8 | H14 | 119.6° | 120.0° |
| C12 | C11 | N2 | 108.5° | 109.3° |
| C11 | C12 | N3 | 112.5° | 109.4° |
| C11 | C12 | H6 | 108.7° | 109.5° |
| C11 | C12 | H7 | 108.7° | 109.5° |
| C12 | C11 | H8 | 109.7° | 109.5° |
| C12 | C11 | H9 | 109.7° | 109.5° |
| C11 | N2 | C9 | 119.0° | 111.0° |
| C11 | N2 | C14 | 119.3° | 110.9° |
| N2 | C11 | H8 | 109.7° | 109.5° |
| N2 | C11 | H9 | 109.7° | 109.5° |
| C6 | C5 | C10 | 119.2° | 119.8° |
| C6 | C5 | C3 | 120.5° | 120.1° |
| C5 | C6 | H16 | 119.5° | 120.0° |
| N2 | C9 | C10 | 121.0° | 120.0° |
| C9 | N2 | C14 | 121.7° | 111.0° |
| C9 | C10 | C5 | 120.3° | 119.8° |
| C9 | C10 | H17 | 119.9° | 120.1° |
| C12 | N3 | C13 | 122.4° | 110.9° |
| C12 | N3 | C15 | 118.8° | 111.0° |
| N3 | C12 | H6 | 108.7° | 109.5° |
| N3 | C12 | H7 | 108.7° | 109.5° |
| N2 | C14 | C13 | 106.1° | 109.4° |
| N2 | C14 | H12 | 110.3° | 109.5° |
| N2 | C14 | H13 | 110.3° | 109.5° |
| C10 | C5 | C3 | 120.3° | 120.1° |
| C5 | C10 | H17 | 119.9° | 120.1° |
| C5 | C3 | C2 | 121.4° | 120.9° |
| C5 | C3 | C4 | 120.4° | 120.9° |
| C14 | C13 | N3 | 110.4° | 109.4° |
| C14 | C13 | H10 | 109.2° | 109.5° |
| C14 | C13 | H11 | 109.2° | 109.5° |
| C13 | C14 | H12 | 110.3° | 109.5° |
| C13 | C14 | H13 | 110.3° | 109.5° |
| N6 | C18 | C15 | 121.6° | 120.5° |
| N6 | C18 | N5 | 118.4° | 120.5° |
| C18 | N6 | H4 | 109.5° | 120.0° |
| C18 | N6 | H5 | 109.5° | 120.0° |
| C3 | C2 | N | 119.9° | 119.0° |
| C2 | C3 | C4 | 118.2° | 118.2° |
| C3 | C2 | H18 | 120.1° | 120.5° |
| C2 | N | C1 | 120.6° | 120.9° |
| N | C2 | H18 | 120.0° | 120.5° |
| C13 | N3 | C15 | 118.8° | 111.0° |
| N3 | C13 | H10 | 109.2° | 109.4° |
| N3 | C13 | H11 | 109.2° | 109.5° |
| N3 | C15 | C18 | 122.3° | 120.8° |
| N3 | C15 | C16 | 119.8° | 120.8° |
| C3 | C4 | N1 | 120.2° | 118.9° |
| C3 | C4 | H19 | 119.9° | 120.5° |
| C15 | C18 | N5 | 120.0° | 119.0° |
| C18 | C15 | C16 | 117.8° | 118.3° |
| C18 | N5 | C17 | 120.5° | 120.7° |
| C15 | C16 | N4 | 120.3° | 119.2° |
| C15 | C16 | H3 | 119.9° | 120.4° |
| N | C1 | N1 | 120.5° | 122.1° |
| N | C1 | C | 119.8° | 118.9° |
| C4 | N1 | C1 | 120.5° | 120.9° |
| N1 | C4 | H19 | 119.9° | 120.6° |
| N5 | C17 | N4 | 120.5° | 121.8° |
| N5 | C17 | N7 | 120.1° | 119.1° |
| C16 | N4 | C17 | 120.9° | 121.0° |
| N4 | C16 | H3 | 119.9° | 120.4° |
| N1 | C1 | C | 119.6° | 119.0° |
| C1 | C | H20 | 109.5° | 109.4° |
| C1 | C | H21 | 109.5° | 109.4° |
| C1 | C | H22 | 109.5° | 109.5° |
| N4 | C17 | N7 | 119.5° | 119.1° |
| C17 | N7 | H1 | 109.5° | 120.0° |
| C17 | N7 | H2 | 109.4° | 120.0° |
| H1 | N7 | H2 | 109.5° | 120.0° |
| H4 | N6 | H5 | 109.4° | 120.0° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H20 | C | H21 | 109.5° | 109.5° |
| H20 | C | H22 | 109.5° | 109.5° |
| H21 | C | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H15 | 180.0° | 179.9° |
| C7 | C8 | C9 | H14 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.4° | 0.0° |
| C7 | C8 | C9 | N2 | 179.8° | 180.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.2° |
| C8 | C7 | C6 | H16 | 179.6° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C5 | H16 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 0.6° | 0.2° |
| C7 | C6 | C5 | C3 | 179.7° | 179.9° |
| C6 | C7 | C8 | H14 | 179.9° | 180.0° |
| C8 | C9 | N2 | C11 | 10.1° | 0.2° |
| C8 | C9 | N2 | C10 | 179.4° | 179.8° |
| C8 | C9 | N2 | C14 | 170.3° | 124.1° |
| C8 | C9 | C10 | C5 | 0.1° | 0.5° |
| C9 | C8 | C7 | H15 | 179.9° | 179.9° |
| C8 | C9 | C10 | H17 | 179.9° | 179.8° |
| C12 | C11 | N2 | H8 | 119.9° | 119.9° |
| C12 | C11 | N2 | H9 | 119.8° | 120.0° |
| C12 | C11 | N2 | C9 | 138.4° | 176.8° |
| C11 | C12 | N3 | H6 | 120.5° | 120.0° |
| C11 | C12 | N3 | H7 | 120.5° | 120.0° |
| C12 | C11 | N2 | C14 | 41.3° | 59.3° |
| C11 | C12 | N3 | C13 | 46.7° | 59.3° |
| C11 | C12 | N3 | C15 | 134.9° | 176.8° |
| C11 | C12 | H6 | H7 | 118.6° | 120.0° |
| C12 | C11 | H8 | H9 | 120.5° | 120.1° |
| C11 | N2 | C9 | C14 | 179.7° | 123.9° |
| C11 | N2 | C9 | C10 | 169.3° | 180.0° |
| N2 | C11 | C12 | N3 | 15.6° | 58.4° |
| C11 | N2 | C14 | C13 | 69.0° | 59.3° |
| N2 | C11 | C12 | H6 | 104.8° | 178.4° |
| N2 | C11 | C12 | H7 | 136.1° | 61.6° |
| N2 | C11 | H8 | H9 | 120.5° | 120.1° |
| C11 | N2 | C14 | H12 | 171.6° | 179.3° |
| C11 | N2 | C14 | H13 | 50.5° | 60.7° |
| C6 | C5 | C10 | C9 | 0.4° | 0.5° |
| C6 | C5 | C10 | C3 | 179.6° | 179.8° |
| C6 | C5 | C3 | C2 | 0.3° | 179.7° |
| C6 | C5 | C3 | C4 | 179.6° | 0.0° |
| C5 | C6 | C7 | H15 | 179.6° | 180.0° |
| C6 | C5 | C10 | H17 | 179.6° | 179.8° |
| N2 | C9 | C10 | C5 | 179.5° | 179.7° |
| C9 | N2 | C14 | C13 | 110.7° | 176.8° |
| C9 | N2 | C11 | H8 | 18.6° | 63.3° |
| C9 | N2 | C11 | H9 | 101.8° | 56.8° |
| C9 | N2 | C14 | H12 | 8.8° | 56.8° |
| C9 | N2 | C14 | H13 | 129.9° | 63.2° |
| N2 | C9 | C8 | H14 | 0.2° | 0.0° |
| N2 | C9 | C10 | H17 | 0.5° | 0.0° |
| C10 | C9 | N2 | C14 | 10.3° | 56.1° |
| C9 | C10 | C5 | H17 | 180.0° | 179.8° |
| C9 | C10 | C5 | C3 | 180.0° | 179.7° |
| C10 | C9 | C8 | H14 | 179.6° | 179.8° |
| C12 | N3 | C13 | C14 | 18.8° | 59.3° |
| C12 | N3 | C13 | C15 | 178.4° | 123.9° |
| C12 | N3 | C15 | C18 | 47.4° | 116.2° |
| C12 | N3 | C15 | C16 | 133.0° | 64.5° |
| N3 | C12 | H6 | H7 | 118.6° | 120.0° |
| N3 | C12 | C11 | H8 | 104.2° | 61.5° |
| N3 | C12 | C11 | H9 | 135.5° | 178.4° |
| C12 | N3 | C13 | H10 | 138.9° | 60.7° |
| C12 | N3 | C13 | H11 | 101.4° | 179.3° |
| N2 | C14 | C13 | H12 | 119.5° | 120.0° |
| N2 | C14 | C13 | H13 | 119.5° | 120.0° |
| N2 | C14 | C13 | N3 | 33.9° | 58.4° |
| C14 | N2 | C11 | H8 | 161.1° | 60.6° |
| C14 | N2 | C11 | H9 | 78.6° | 179.2° |
| N2 | C14 | C13 | H10 | 86.3° | 61.6° |
| N2 | C14 | C13 | H11 | 154.0° | 178.3° |
| N2 | C14 | H12 | H13 | 121.6° | 120.0° |
| C10 | C5 | C3 | C2 | 179.9° | 0.5° |
| C10 | C5 | C3 | C4 | 0.1° | 179.8° |
| C10 | C5 | C6 | H16 | 179.4° | 179.8° |
| C5 | C3 | C2 | C4 | 179.9° | 179.7° |
| C5 | C3 | C2 | N | 180.0° | 180.0° |
| C5 | C3 | C4 | N1 | 179.9° | 180.0° |
| C3 | C5 | C6 | H16 | 0.3° | 0.0° |
| C3 | C5 | C10 | H17 | 0.0° | 0.0° |
| C5 | C3 | C2 | H18 | 0.0° | 0.1° |
| C5 | C3 | C4 | H19 | 0.1° | 0.0° |
| C14 | C13 | N3 | H10 | 120.1° | 120.0° |
| C14 | C13 | N3 | H11 | 120.1° | 120.0° |
| C14 | C13 | N3 | C15 | 162.9° | 176.8° |
| C14 | C13 | H10 | H11 | 119.6° | 120.1° |
| C13 | C14 | H12 | H13 | 121.5° | 120.0° |
| N6 | C18 | C15 | N3 | 0.3° | 0.7° |
| N6 | C18 | C15 | N5 | 179.8° | 179.3° |
| N6 | C18 | C15 | C16 | 180.0° | 179.9° |
| N6 | C18 | N5 | C17 | 180.0° | 179.7° |
| C18 | N6 | H4 | H5 | 120.0° | 179.9° |
| C3 | C2 | N | H18 | 180.0° | 179.9° |
| C3 | C2 | N | C1 | 0.0° | 0.0° |
| C2 | C3 | C4 | N1 | 0.3° | 0.4° |
| C2 | C3 | C4 | H19 | 179.8° | 179.7° |
| N | C2 | C3 | C4 | 0.2° | 0.3° |
| C2 | N | C1 | N1 | 0.0° | 0.3° |
| C2 | N | C1 | C | 179.9° | 180.0° |
| C13 | N3 | C15 | C18 | 131.1° | 120.0° |
| C13 | N3 | C15 | C16 | 48.5° | 59.3° |
| C13 | N3 | C12 | H6 | 73.8° | 179.3° |
| C13 | N3 | C12 | H7 | 167.2° | 60.7° |
| N3 | C13 | H10 | H11 | 119.5° | 120.0° |
| N3 | C13 | C14 | H12 | 153.4° | 178.4° |
| N3 | C13 | C14 | H13 | 85.6° | 61.6° |
| N3 | C15 | C18 | C16 | 179.6° | 179.4° |
| N3 | C15 | C18 | N5 | 179.9° | 180.0° |
| N3 | C15 | C16 | N4 | 179.7° | 179.8° |
| N3 | C15 | C16 | H3 | 0.3° | 0.2° |
| C15 | N3 | C12 | H6 | 104.6° | 56.8° |
| C15 | N3 | C12 | H7 | 14.5° | 63.2° |
| C15 | N3 | C13 | H10 | 42.7° | 63.2° |
| C15 | N3 | C13 | H11 | 77.0° | 56.8° |
| C3 | C4 | N1 | H19 | 180.0° | 179.9° |
| C3 | C4 | N1 | C1 | 0.3° | 0.1° |
| C4 | C3 | C2 | H18 | 179.8° | 179.8° |
| C15 | C18 | N5 | C17 | 0.3° | 0.4° |
| C18 | C15 | C16 | N4 | 0.1° | 0.4° |
| C18 | C15 | C16 | H3 | 179.9° | 179.5° |
| C15 | C18 | N6 | H4 | 179.8° | 0.1° |
| C15 | C18 | N6 | H5 | 60.2° | 179.9° |
| N5 | C18 | C15 | C16 | 0.3° | 0.6° |
| C18 | N5 | C17 | N4 | 0.0° | 0.1° |
| C18 | N5 | C17 | N7 | 179.8° | 179.7° |
| N5 | C18 | N6 | H4 | 0.0° | 179.3° |
| N5 | C18 | N6 | H5 | 120.0° | 0.8° |
| C15 | C16 | N4 | H3 | 180.0° | 180.0° |
| C15 | C16 | N4 | C17 | 0.2° | 0.1° |
| N | C1 | N1 | C4 | 0.1° | 0.2° |
| N | C1 | N1 | C | 179.9° | 179.7° |
| C1 | N | C2 | H18 | 179.9° | 179.9° |
| N | C1 | C | H20 | 0.0° | 90.0° |
| N | C1 | C | H21 | 120.0° | 150.0° |
| N | C1 | C | H22 | 120.0° | 30.0° |
| C4 | N1 | C1 | C | 179.8° | 180.0° |
| N5 | C17 | N4 | C16 | 0.2° | 0.3° |
| N5 | C17 | N4 | N7 | 179.8° | 179.7° |
| N5 | C17 | N7 | H1 | 0.0° | 179.7° |
| N5 | C17 | N7 | H2 | 120.0° | 0.6° |
| C16 | N4 | C17 | N7 | 180.0° | 180.0° |
| C1 | N1 | C4 | H19 | 179.8° | 180.0° |
| N1 | C1 | C | H20 | 179.9° | 89.7° |
| N1 | C1 | C | H21 | 59.9° | 30.2° |
| N1 | C1 | C | H22 | 60.1° | 150.2° |
| C1 | C | H20 | H21 | 120.0° | 119.9° |
| C1 | C | H20 | H22 | 120.0° | 120.0° |
| C1 | C | H21 | H22 | 120.0° | 120.0° |
| N4 | C17 | N7 | H1 | 179.8° | 0.0° |
| N4 | C17 | N7 | H2 | 60.2° | 179.7° |
| C17 | N4 | C16 | H3 | 179.8° | 180.0° |
| C17 | N7 | H1 | H2 | 120.0° | 179.7° |
| H6 | C12 | C11 | H8 | 135.3° | 58.5° |
| H6 | C12 | C11 | H9 | 15.0° | 61.6° |
| H7 | C12 | C11 | H8 | 16.2° | 178.5° |
| H7 | C12 | C11 | H9 | 104.1° | 58.4° |
| H10 | C13 | C14 | H12 | 33.2° | 58.5° |
| H10 | C13 | C14 | H13 | 154.3° | 178.5° |
| H11 | C13 | C14 | H12 | 86.5° | 61.7° |
| H11 | C13 | C14 | H13 | 34.5° | 58.4° |
| H14 | C8 | C7 | H15 | 0.1° | 0.1° |
| H15 | C7 | C6 | H16 | 0.4° | 0.1° |
| H20 | C | H21 | H22 | 120.0° | 120.1° |
