KA9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C6 | sing | 1.76Å | 1.77Å | |
| S | C8 | sing | 1.81Å | 1.82Å | |
| N3 | C6 | doub | 1.33Å | 1.33Å | Aromatic |
| N3 | C5 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C5 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C4 | sing | 1.33Å | 1.33Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | N1 | sing | 1.39Å | 1.38Å | |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | C3 | sing | 1.40Å | 1.40Å | |
| C3 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | N | sing | 1.39Å | 1.39Å | |
| C17 | N4 | sing | 1.40Å | 1.39Å | |
| N | C19 | sing | 1.46Å | 1.46Å | |
| N | C | sing | 1.35Å | 1.38Å | |
| N4 | C18 | sing | 1.47Å | 1.46Å | |
| N4 | C | sing | 1.35Å | 1.38Å | |
| C | O | doub | 1.22Å | 1.21Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | S | C8 | 103.6° | 100.0° |
| S | C6 | N3 | 116.8° | 120.5° |
| S | C6 | C7 | 119.6° | 120.5° |
| S | C8 | C9 | 117.8° | 109.5° |
| S | C8 | H16 | 107.4° | 109.4° |
| S | C8 | H17 | 107.3° | 109.5° |
| C6 | N3 | C5 | 114.9° | 120.9° |
| N3 | C6 | C7 | 123.5° | 119.0° |
| N3 | C5 | N2 | 128.5° | 121.9° |
| N3 | C5 | H2 | 115.8° | 119.0° |
| C6 | C7 | C4 | 115.2° | 118.2° |
| C6 | C7 | H3 | 122.4° | 120.9° |
| C8 | C9 | C10 | 121.1° | 120.0° |
| C8 | C9 | C14 | 120.5° | 120.0° |
| C9 | C8 | H16 | 107.3° | 109.4° |
| C9 | C8 | H17 | 107.4° | 109.5° |
| C5 | N2 | C4 | 114.7° | 120.9° |
| N2 | C5 | H2 | 115.8° | 119.0° |
| C10 | C9 | C14 | 118.3° | 120.0° |
| C9 | C10 | C11 | 120.7° | 120.0° |
| C9 | C10 | H19 | 119.6° | 120.0° |
| C9 | C14 | C13 | 120.8° | 120.0° |
| C9 | C14 | H6 | 119.6° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C10 | C11 | H18 | 119.9° | 120.0° |
| C11 | C10 | H19 | 119.6° | 120.0° |
| C7 | C4 | N2 | 123.2° | 119.0° |
| C7 | C4 | N1 | 121.6° | 120.5° |
| C4 | C7 | H3 | 122.4° | 120.8° |
| N2 | C4 | N1 | 115.2° | 120.4° |
| C14 | C13 | C12 | 120.3° | 120.0° |
| C14 | C13 | H5 | 119.9° | 119.9° |
| C13 | C14 | H6 | 119.6° | 120.0° |
| C4 | N1 | C3 | 129.2° | 120.0° |
| C4 | N1 | H15 | 115.4° | 120.0° |
| C11 | C12 | C13 | 119.6° | 120.0° |
| C11 | C12 | H4 | 120.2° | 120.0° |
| C12 | C11 | H18 | 119.9° | 120.0° |
| C13 | C12 | H4 | 120.2° | 120.0° |
| C12 | C13 | H5 | 119.9° | 120.0° |
| N1 | C3 | C15 | 120.5° | 119.9° |
| N1 | C3 | C2 | 118.7° | 120.0° |
| C3 | N1 | H15 | 115.4° | 120.0° |
| C15 | C3 | C2 | 120.7° | 120.1° |
| C3 | C15 | C16 | 120.9° | 120.2° |
| C3 | C15 | H7 | 119.5° | 119.9° |
| C3 | C2 | C1 | 117.9° | 119.8° |
| C3 | C2 | H1 | 121.1° | 120.0° |
| C15 | C16 | C17 | 118.4° | 120.0° |
| C16 | C15 | H7 | 119.6° | 119.9° |
| C15 | C16 | H8 | 120.8° | 120.0° |
| C2 | C1 | C17 | 121.5° | 120.0° |
| C2 | C1 | N | 131.5° | 133.2° |
| C1 | C2 | H1 | 121.1° | 120.2° |
| C16 | C17 | C1 | 120.6° | 120.0° |
| C16 | C17 | N4 | 131.8° | 133.3° |
| C17 | C16 | H8 | 120.8° | 120.0° |
| C17 | C1 | N | 106.9° | 106.8° |
| C1 | C17 | N4 | 107.6° | 106.7° |
| C1 | N | C19 | 124.6° | 125.8° |
| C1 | N | C | 110.0° | 108.4° |
| C17 | N4 | C18 | 124.9° | 125.8° |
| C17 | N4 | C | 109.5° | 108.3° |
| C19 | N | C | 125.4° | 125.8° |
| N | C19 | H9 | 109.5° | 109.5° |
| N | C19 | H10 | 109.5° | 109.4° |
| N | C19 | H11 | 109.5° | 109.5° |
| N | C | N4 | 106.1° | 109.7° |
| N | C | O | 126.8° | 125.1° |
| C18 | N4 | C | 125.7° | 125.9° |
| N4 | C18 | H12 | 109.5° | 109.5° |
| N4 | C18 | H13 | 109.5° | 109.5° |
| N4 | C18 | H14 | 109.5° | 109.5° |
| N4 | C | O | 127.0° | 125.1° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H9 | C19 | H11 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.4° | 109.5° |
| H12 | C18 | H13 | 109.4° | 109.5° |
| H12 | C18 | H14 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H16 | C8 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C6 | N3 | C7 | 175.9° | 179.9° |
| S | C6 | N3 | C5 | 175.6° | 179.7° |
| C6 | S | C8 | C9 | 77.6° | 180.0° |
| S | C6 | C7 | C4 | 177.1° | 180.0° |
| S | C6 | C7 | H3 | 2.9° | 0.0° |
| C6 | S | C8 | H16 | 161.3° | 60.0° |
| C6 | S | C8 | H17 | 43.6° | 60.0° |
| C8 | S | C6 | N3 | 170.7° | 0.0° |
| C8 | S | C6 | C7 | 5.4° | 180.0° |
| S | C8 | C9 | H16 | 121.2° | 119.9° |
| S | C8 | C9 | H17 | 121.2° | 120.0° |
| S | C8 | C9 | C10 | 6.5° | 90.0° |
| S | C8 | C9 | C14 | 175.7° | 90.0° |
| S | C8 | H16 | H17 | 116.2° | 120.0° |
| C6 | N3 | C5 | N2 | 1.4° | 0.3° |
| N3 | C6 | C7 | C4 | 1.3° | 0.0° |
| C6 | N3 | C5 | H2 | 178.6° | 179.8° |
| N3 | C6 | C7 | H3 | 178.7° | 180.0° |
| C5 | N3 | C6 | C7 | 0.3° | 0.2° |
| N3 | C5 | N2 | H2 | 180.0° | 180.0° |
| N3 | C5 | N2 | C4 | 0.5° | 0.0° |
| C6 | C7 | C4 | H3 | 180.0° | 180.0° |
| C6 | C7 | C4 | N2 | 2.2° | 0.2° |
| C6 | C7 | C4 | N1 | 175.8° | 180.0° |
| C8 | C9 | C10 | C14 | 177.8° | 180.0° |
| C8 | C9 | C10 | C11 | 177.1° | 179.7° |
| C8 | C9 | C14 | C13 | 176.9° | 180.0° |
| C8 | C9 | C14 | H6 | 3.1° | 0.1° |
| C9 | C8 | H16 | H17 | 116.2° | 120.0° |
| C8 | C9 | C10 | H19 | 2.9° | 0.0° |
| C5 | N2 | C4 | C7 | 1.4° | 0.2° |
| C5 | N2 | C4 | N1 | 176.8° | 180.0° |
| C9 | C10 | C11 | H19 | 180.0° | 179.7° |
| C10 | C9 | C14 | C13 | 1.0° | 0.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.6° |
| C10 | C9 | C14 | H6 | 179.0° | 180.0° |
| C10 | C9 | C8 | H16 | 127.7° | 30.0° |
| C10 | C9 | C8 | H17 | 114.7° | 150.0° |
| C9 | C10 | C11 | H18 | 179.9° | 179.7° |
| C14 | C9 | C10 | C11 | 0.7° | 0.3° |
| C9 | C14 | C13 | H6 | 180.0° | 179.9° |
| C9 | C14 | C13 | C12 | 0.5° | 0.0° |
| C9 | C14 | C13 | H5 | 179.5° | 180.0° |
| C14 | C9 | C8 | H16 | 54.5° | 150.0° |
| C14 | C9 | C8 | H17 | 63.1° | 30.0° |
| C14 | C9 | C10 | H19 | 179.3° | 180.0° |
| C10 | C11 | C12 | H18 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.4° | 0.6° |
| C10 | C11 | C12 | H4 | 179.6° | 179.7° |
| C7 | C4 | N2 | N1 | 178.2° | 179.8° |
| C7 | C4 | N1 | C3 | 2.0° | 174.3° |
| C7 | C4 | N1 | H15 | 178.0° | 5.8° |
| N2 | C4 | N1 | C3 | 179.8° | 5.9° |
| C4 | N2 | C5 | H2 | 179.5° | 180.0° |
| N2 | C4 | C7 | H3 | 177.8° | 179.7° |
| N2 | C4 | N1 | H15 | 0.2° | 174.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.3° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C14 | C13 | C12 | H4 | 179.8° | 180.0° |
| C4 | N1 | C3 | H15 | 180.0° | 179.9° |
| C4 | N1 | C3 | C15 | 52.5° | 32.9° |
| C4 | N1 | C3 | C2 | 126.3° | 147.1° |
| N1 | C4 | C7 | H3 | 4.2° | 0.0° |
| C11 | C12 | C13 | H4 | 180.0° | 179.7° |
| C11 | C12 | C13 | H5 | 179.8° | 179.8° |
| C12 | C11 | C10 | H19 | 180.0° | 179.7° |
| C12 | C13 | C14 | H6 | 179.5° | 180.0° |
| C13 | C12 | C11 | H18 | 179.6° | 179.7° |
| N1 | C3 | C15 | C2 | 178.8° | 180.0° |
| N1 | C3 | C15 | C16 | 178.5° | 180.0° |
| N1 | C3 | C2 | C1 | 178.1° | 180.0° |
| N1 | C3 | C2 | H1 | 1.9° | 0.3° |
| N1 | C3 | C15 | H7 | 1.6° | 0.0° |
| C3 | C15 | C16 | H7 | 180.0° | 180.0° |
| C15 | C3 | C2 | C1 | 0.7° | 0.0° |
| C3 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C3 | C2 | H1 | 179.3° | 179.7° |
| C3 | C15 | C16 | H8 | 179.9° | 180.0° |
| C15 | C3 | N1 | H15 | 127.4° | 147.2° |
| C2 | C3 | C15 | C16 | 0.3° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C3 | C2 | C1 | C17 | 0.6° | 0.0° |
| C3 | C2 | C1 | N | 177.9° | 179.7° |
| C2 | C3 | C15 | H7 | 179.7° | 180.0° |
| C2 | C3 | N1 | H15 | 53.8° | 32.9° |
| C15 | C16 | C17 | H8 | 180.0° | 180.0° |
| C15 | C16 | C17 | C1 | 0.2° | 0.0° |
| C15 | C16 | C17 | N4 | 178.4° | 180.0° |
| C2 | C1 | C17 | C16 | 0.2° | 0.0° |
| C2 | C1 | C17 | N | 178.8° | 179.8° |
| C2 | C1 | C17 | N4 | 179.1° | 180.0° |
| C2 | C1 | N | C19 | 1.2° | 0.0° |
| C2 | C1 | N | C | 178.4° | 179.9° |
| C16 | C17 | C1 | N4 | 178.9° | 180.0° |
| C16 | C17 | C1 | N | 178.7° | 179.8° |
| C16 | C17 | N4 | C18 | 2.3° | 0.1° |
| C16 | C17 | N4 | C | 178.1° | 180.0° |
| C17 | C16 | C15 | H7 | 179.9° | 180.0° |
| C17 | C1 | N | C19 | 179.9° | 179.8° |
| C17 | C1 | N | C | 0.3° | 0.4° |
| C1 | C17 | N4 | C18 | 178.9° | 180.0° |
| C1 | C17 | N4 | C | 0.7° | 0.0° |
| C17 | C1 | C2 | H1 | 179.4° | 179.7° |
| C1 | C17 | C16 | H8 | 179.8° | 180.0° |
| N | C1 | C17 | N4 | 0.2° | 0.2° |
| C1 | N | C19 | C | 179.5° | 179.9° |
| C1 | N | C | N4 | 0.7° | 0.4° |
| C1 | N | C | O | 176.7° | 179.9° |
| N | C1 | C2 | H1 | 2.1° | 0.0° |
| C1 | N | C19 | H9 | 180.0° | 90.0° |
| C1 | N | C19 | H10 | 60.0° | 150.0° |
| C1 | N | C19 | H11 | 60.0° | 30.1° |
| C17 | N4 | C | N | 0.9° | 0.2° |
| C17 | N4 | C18 | C | 179.5° | 180.0° |
| C17 | N4 | C | O | 176.6° | 180.0° |
| N4 | C17 | C16 | H8 | 1.6° | 0.1° |
| C17 | N4 | C18 | H12 | 180.0° | 90.0° |
| C17 | N4 | C18 | H13 | 60.0° | 150.0° |
| C17 | N4 | C18 | H14 | 60.0° | 30.0° |
| C19 | N | C | N4 | 179.7° | 179.7° |
| C19 | N | C | O | 2.8° | 0.0° |
| N | C19 | H9 | H10 | 120.0° | 120.0° |
| N | C19 | H9 | H11 | 120.0° | 120.0° |
| N | C19 | H10 | H11 | 120.0° | 120.0° |
| N | C | N4 | C18 | 178.7° | 179.8° |
| N | C | N4 | O | 177.4° | 179.8° |
| C | N | C19 | H9 | 0.5° | 89.9° |
| C | N | C19 | H10 | 119.5° | 30.1° |
| C | N | C19 | H11 | 120.5° | 150.1° |
| C18 | N4 | C | O | 3.8° | 0.0° |
| N4 | C18 | H12 | H13 | 120.0° | 120.0° |
| N4 | C18 | H12 | H14 | 120.0° | 120.0° |
| N4 | C18 | H13 | H14 | 120.0° | 120.0° |
| C | N4 | C18 | H12 | 0.4° | 90.0° |
| C | N4 | C18 | H13 | 119.5° | 30.0° |
| C | N4 | C18 | H14 | 120.4° | 149.9° |
| H4 | C12 | C13 | H5 | 0.2° | 0.0° |
| H4 | C12 | C11 | H18 | 0.4° | 0.0° |
| H5 | C13 | C14 | H6 | 0.5° | 0.1° |
| H7 | C15 | C16 | H8 | 0.1° | 0.0° |
| H9 | C19 | H10 | H11 | 119.9° | 120.0° |
| H12 | C18 | H13 | H14 | 120.0° | 120.0° |
| H18 | C11 | C10 | H19 | 0.1° | 0.0° |
