KA0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C13 | sing | 1.53Å | 1.52Å | |
| N2 | C12 | doub | 1.30Å | 1.32Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | N3 | sing | 1.47Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C16 | sing | 1.53Å | 1.52Å | |
| N3 | C10 | sing | 1.36Å | 1.35Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C17 | sing | 1.42Å | 1.44Å | |
| C10 | N1 | sing | 1.34Å | 1.35Å | |
| O2 | C17 | doub | 1.22Å | 1.22Å | |
| C17 | N4 | sing | 1.35Å | 1.37Å | |
| N1 | C9 | doub | 1.31Å | 1.33Å | |
| N4 | C9 | sing | 1.36Å | 1.37Å | |
| C9 | N | sing | 1.37Å | 1.48Å | |
| N | C1 | sing | 1.46Å | 1.50Å | |
| N | C | sing | 1.47Å | 1.49Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C8 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C7 | sing | 1.36Å | 1.38Å | |
| O1 | C6 | sing | 1.44Å | 1.43Å | |
| C7 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | O | sing | 1.44Å | 1.43Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | O | sing | 1.37Å | 1.38Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.08Å | 1.08Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C13 | N3 | 109.1° | 109.5° |
| C15 | C13 | C14 | 110.4° | 109.5° |
| C15 | C13 | C16 | 109.9° | 109.5° |
| C13 | C15 | H9 | 109.5° | 109.5° |
| C13 | C15 | H10 | 109.5° | 109.5° |
| C13 | C15 | H11 | 109.4° | 109.5° |
| C12 | N2 | N3 | 105.4° | 109.5° |
| N2 | C12 | C11 | 111.8° | 108.4° |
| N2 | C12 | H5 | 124.1° | 125.8° |
| N2 | N3 | C13 | 121.5° | 125.9° |
| N2 | N3 | C10 | 110.8° | 108.3° |
| C12 | C11 | C10 | 104.6° | 107.1° |
| C12 | C11 | C17 | 137.6° | 134.2° |
| C11 | C12 | H5 | 124.1° | 125.8° |
| N3 | C13 | C14 | 108.8° | 109.4° |
| N3 | C13 | C16 | 108.5° | 109.5° |
| C13 | N3 | C10 | 127.7° | 125.8° |
| C14 | C13 | C16 | 110.1° | 109.5° |
| C13 | C14 | H12 | 109.5° | 109.5° |
| C13 | C14 | H13 | 109.5° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C16 | H6 | 109.5° | 109.5° |
| C13 | C16 | H7 | 109.5° | 109.5° |
| C13 | C16 | H8 | 109.5° | 109.5° |
| N3 | C10 | C11 | 107.3° | 106.6° |
| N3 | C10 | N1 | 125.1° | 133.9° |
| C10 | C11 | C17 | 117.7° | 118.7° |
| C11 | C10 | N1 | 127.6° | 119.4° |
| C11 | C17 | O2 | 126.0° | 120.9° |
| C11 | C17 | N4 | 113.3° | 118.2° |
| C10 | N1 | C9 | 112.8° | 121.2° |
| O2 | C17 | N4 | 120.6° | 120.9° |
| C17 | N4 | C9 | 124.3° | 120.4° |
| C17 | N4 | H15 | 117.9° | 119.8° |
| N1 | C9 | N4 | 124.3° | 122.1° |
| N1 | C9 | N | 117.0° | 118.9° |
| N4 | C9 | N | 118.5° | 119.0° |
| C9 | N4 | H15 | 117.8° | 119.8° |
| C9 | N | C1 | 116.1° | 120.0° |
| C9 | N | C | 112.0° | 120.0° |
| C1 | N | C | 112.0° | 120.0° |
| N | C1 | C2 | 104.6° | 109.5° |
| N | C1 | H1 | 110.7° | 109.5° |
| N | C1 | H2 | 110.7° | 109.5° |
| N | C | H16 | 109.5° | 109.4° |
| N | C | H17 | 109.5° | 109.5° |
| N | C | H18 | 109.5° | 109.5° |
| C1 | C2 | C8 | 120.3° | 120.0° |
| C1 | C2 | C3 | 120.6° | 119.9° |
| C2 | C1 | H1 | 110.7° | 109.5° |
| C2 | C1 | H2 | 110.7° | 109.5° |
| C2 | C8 | C7 | 118.9° | 120.0° |
| C8 | C2 | C3 | 119.1° | 120.1° |
| C2 | C8 | H19 | 120.6° | 120.0° |
| C8 | C7 | O1 | 128.5° | 131.5° |
| C8 | C7 | C5 | 121.2° | 119.8° |
| C7 | C8 | H19 | 120.5° | 120.0° |
| C2 | C3 | C4 | 121.6° | 120.2° |
| C2 | C3 | H3 | 119.2° | 119.9° |
| C7 | O1 | C6 | 105.6° | 105.5° |
| O1 | C7 | C5 | 110.2° | 108.7° |
| O1 | C6 | O | 108.4° | 103.7° |
| O1 | C6 | H20 | 109.7° | 110.6° |
| O1 | C6 | H21 | 109.7° | 110.6° |
| C7 | C5 | C4 | 121.2° | 119.9° |
| C7 | C5 | O | 110.1° | 108.7° |
| C6 | O | C5 | 105.6° | 105.4° |
| O | C6 | H20 | 109.7° | 110.6° |
| O | C6 | H21 | 109.7° | 110.7° |
| C3 | C4 | C5 | 117.9° | 120.0° |
| C4 | C3 | H3 | 119.2° | 119.9° |
| C3 | C4 | H4 | 121.0° | 120.0° |
| C4 | C5 | O | 128.6° | 131.5° |
| C5 | C4 | H4 | 121.0° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H6 | C16 | H7 | 109.5° | 109.4° |
| H6 | C16 | H8 | 109.4° | 109.5° |
| H7 | C16 | H8 | 109.4° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.4° |
| H9 | C15 | H11 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H12 | C14 | H14 | 109.4° | 109.4° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H16 | C | H17 | 109.4° | 109.5° |
| H16 | C | H18 | 109.4° | 109.4° |
| H17 | C | H18 | 109.5° | 109.5° |
| H20 | C6 | H21 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C13 | N3 | N2 | 0.8° | 117.6° |
| C15 | C13 | N3 | C14 | 120.5° | 120.0° |
| C15 | C13 | N3 | C16 | 119.7° | 120.1° |
| C15 | C13 | C14 | C16 | 121.5° | 120.0° |
| C15 | C13 | N3 | C10 | 178.6° | 62.5° |
| C15 | C13 | C16 | H6 | 180.0° | 63.1° |
| C15 | C13 | C16 | H7 | 60.0° | 56.8° |
| C15 | C13 | C16 | H8 | 60.0° | 176.9° |
| C13 | C15 | H9 | H10 | 120.0° | 120.0° |
| C13 | C15 | H9 | H11 | 120.0° | 120.0° |
| C13 | C15 | H10 | H11 | 120.0° | 120.0° |
| C15 | C13 | C14 | H12 | 180.0° | 180.0° |
| C15 | C13 | C14 | H13 | 60.0° | 60.0° |
| C15 | C13 | C14 | H14 | 60.0° | 60.0° |
| N2 | C12 | C11 | H5 | 180.0° | 179.9° |
| C12 | N2 | N3 | C13 | 179.3° | 180.0° |
| C12 | N2 | N3 | C10 | 0.2° | 0.0° |
| N2 | C12 | C11 | C10 | 0.2° | 0.0° |
| N2 | C12 | C11 | C17 | 179.8° | 179.9° |
| N3 | N2 | C12 | C11 | 0.0° | 0.0° |
| N2 | N3 | C13 | C10 | 179.4° | 179.9° |
| N2 | N3 | C13 | C14 | 119.7° | 2.4° |
| N2 | N3 | C13 | C16 | 120.5° | 122.4° |
| N2 | N3 | C10 | C11 | 0.4° | 0.0° |
| N2 | N3 | C10 | N1 | 179.5° | 180.0° |
| N3 | N2 | C12 | H5 | 180.0° | 180.0° |
| C12 | C11 | C10 | N3 | 0.3° | 0.0° |
| C12 | C11 | C10 | C17 | 179.7° | 179.9° |
| C12 | C11 | C10 | N1 | 179.5° | 180.0° |
| C12 | C11 | C17 | O2 | 4.5° | 0.1° |
| C12 | C11 | C17 | N4 | 179.0° | 179.7° |
| N3 | C13 | C14 | C16 | 118.8° | 120.0° |
| C13 | N3 | C10 | C11 | 179.1° | 180.0° |
| C13 | N3 | C10 | N1 | 1.0° | 0.0° |
| N3 | C13 | C16 | H6 | 60.8° | 56.9° |
| N3 | C13 | C16 | H7 | 59.3° | 176.9° |
| N3 | C13 | C16 | H8 | 179.2° | 63.1° |
| N3 | C13 | C15 | H9 | 180.0° | 60.0° |
| N3 | C13 | C15 | H10 | 60.0° | 179.9° |
| N3 | C13 | C15 | H11 | 60.0° | 60.1° |
| N3 | C13 | C14 | H12 | 60.3° | 60.0° |
| N3 | C13 | C14 | H13 | 179.7° | 180.0° |
| N3 | C13 | C14 | H14 | 59.7° | 59.9° |
| C14 | C13 | N3 | C10 | 60.9° | 177.6° |
| C14 | C13 | C16 | H6 | 58.2° | 176.9° |
| C14 | C13 | C16 | H7 | 178.3° | 63.2° |
| C14 | C13 | C16 | H8 | 61.8° | 56.9° |
| C14 | C13 | C15 | H9 | 60.5° | 60.0° |
| C14 | C13 | C15 | H10 | 179.5° | 60.0° |
| C14 | C13 | C15 | H11 | 59.6° | 180.0° |
| C13 | C14 | H12 | H13 | 120.0° | 120.0° |
| C13 | C14 | H12 | H14 | 120.0° | 120.0° |
| C13 | C14 | H13 | H14 | 120.0° | 120.0° |
| C16 | C13 | N3 | C10 | 58.9° | 57.6° |
| C13 | C16 | H6 | H7 | 120.0° | 119.9° |
| C13 | C16 | H6 | H8 | 120.0° | 120.0° |
| C13 | C16 | H7 | H8 | 120.0° | 120.1° |
| C16 | C13 | C15 | H9 | 61.2° | 180.0° |
| C16 | C13 | C15 | H10 | 58.8° | 60.0° |
| C16 | C13 | C15 | H11 | 178.8° | 60.0° |
| C16 | C13 | C14 | H12 | 58.5° | 60.0° |
| C16 | C13 | C14 | H13 | 61.5° | 60.0° |
| C16 | C13 | C14 | H14 | 178.5° | 179.9° |
| N3 | C10 | C11 | N1 | 179.9° | 180.0° |
| N3 | C10 | C11 | C17 | 180.0° | 179.9° |
| N3 | C10 | N1 | C9 | 179.8° | 179.9° |
| C10 | C11 | C17 | O2 | 176.0° | 180.0° |
| C10 | C11 | C17 | N4 | 0.6° | 0.2° |
| C11 | C10 | N1 | C9 | 0.3° | 0.1° |
| C10 | C11 | C12 | H5 | 179.8° | 180.0° |
| C17 | C11 | C10 | N1 | 0.2° | 0.1° |
| C11 | C17 | O2 | N4 | 176.3° | 179.8° |
| C11 | C17 | N4 | C9 | 1.3° | 0.5° |
| C17 | C11 | C12 | H5 | 0.2° | 0.1° |
| C11 | C17 | N4 | H15 | 178.7° | 179.7° |
| C10 | N1 | C9 | N4 | 0.9° | 0.2° |
| C10 | N1 | C9 | N | 174.3° | 180.0° |
| O2 | C17 | N4 | C9 | 175.5° | 179.8° |
| O2 | C17 | N4 | H15 | 4.5° | 0.1° |
| C17 | N4 | C9 | N1 | 1.6° | 0.5° |
| C17 | N4 | C9 | H15 | 180.0° | 179.8° |
| C17 | N4 | C9 | N | 173.6° | 179.7° |
| N1 | C9 | N4 | N | 175.2° | 179.8° |
| N1 | C9 | N | C1 | 28.5° | 175.9° |
| N1 | C9 | N | C | 158.9° | 4.1° |
| N1 | C9 | N4 | H15 | 178.4° | 179.7° |
| N4 | C9 | N | C1 | 155.9° | 4.3° |
| N4 | C9 | N | C | 25.6° | 175.7° |
| C9 | N | C1 | C | 130.3° | 180.0° |
| C9 | N | C1 | C2 | 119.0° | 87.8° |
| C9 | N | C1 | H1 | 0.3° | 32.2° |
| C9 | N | C1 | H2 | 121.8° | 152.2° |
| N | C9 | N4 | H15 | 6.4° | 0.1° |
| C9 | N | C | H16 | 180.0° | 89.9° |
| C9 | N | C | H17 | 60.0° | 150.0° |
| C9 | N | C | H18 | 60.0° | 30.0° |
| N | C1 | C2 | H1 | 119.2° | 120.0° |
| N | C1 | C2 | H2 | 119.2° | 120.0° |
| N | C1 | C2 | C8 | 45.1° | 95.7° |
| N | C1 | C2 | C3 | 133.0° | 84.3° |
| N | C1 | H1 | H2 | 122.3° | 120.0° |
| C1 | N | C | H16 | 47.6° | 90.1° |
| C1 | N | C | H17 | 72.5° | 30.0° |
| C1 | N | C | H18 | 167.5° | 150.0° |
| C | N | C1 | C2 | 110.7° | 92.2° |
| C | N | C1 | H1 | 130.1° | 147.8° |
| C | N | C1 | H2 | 8.5° | 27.8° |
| N | C | H16 | H17 | 120.0° | 120.0° |
| N | C | H16 | H18 | 120.0° | 119.9° |
| N | C | H17 | H18 | 120.0° | 120.0° |
| C1 | C2 | C8 | C3 | 178.1° | 180.0° |
| C1 | C2 | C8 | C7 | 176.7° | 180.0° |
| C1 | C2 | C3 | C4 | 177.9° | 180.0° |
| C2 | C1 | H1 | H2 | 122.3° | 120.0° |
| C1 | C2 | C3 | H3 | 2.1° | 0.0° |
| C1 | C2 | C8 | H19 | 3.3° | 0.0° |
| C2 | C8 | C7 | H19 | 180.0° | 180.0° |
| C2 | C8 | C7 | O1 | 174.9° | 180.0° |
| C2 | C8 | C7 | C5 | 1.6° | 0.0° |
| C8 | C2 | C3 | C4 | 0.2° | 0.0° |
| C8 | C2 | C1 | H1 | 74.1° | 24.3° |
| C8 | C2 | C1 | H2 | 164.3° | 144.3° |
| C8 | C2 | C3 | H3 | 179.8° | 180.0° |
| C7 | C8 | C2 | C3 | 1.3° | 0.0° |
| C8 | C7 | O1 | C5 | 176.9° | 180.0° |
| C8 | C7 | O1 | C6 | 179.3° | 162.7° |
| C8 | C7 | C5 | C4 | 0.7° | 0.0° |
| C8 | C7 | C5 | O | 179.2° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C3 | C2 | C1 | H1 | 107.8° | 155.7° |
| C3 | C2 | C1 | H2 | 13.7° | 35.7° |
| C2 | C3 | C4 | H4 | 179.3° | 180.0° |
| C3 | C2 | C8 | H19 | 178.7° | 180.0° |
| C7 | O1 | C6 | O | 2.0° | 27.1° |
| O1 | C7 | C5 | C4 | 176.4° | 180.0° |
| O1 | C7 | C5 | O | 2.1° | 0.0° |
| O1 | C7 | C8 | H19 | 5.1° | 0.0° |
| C7 | O1 | C6 | H20 | 121.8° | 145.7° |
| C7 | O1 | C6 | H21 | 117.8° | 91.5° |
| C6 | O1 | C7 | C5 | 2.5° | 17.3° |
| O1 | C6 | O | H20 | 119.8° | 118.6° |
| O1 | C6 | O | H21 | 119.8° | 118.6° |
| O1 | C6 | O | C5 | 0.8° | 27.2° |
| O1 | C6 | H20 | H21 | 120.5° | 122.8° |
| C7 | C5 | O | C6 | 0.7° | 17.3° |
| C7 | C5 | C4 | C3 | 0.5° | 0.0° |
| C7 | C5 | C4 | O | 178.2° | 179.9° |
| C7 | C5 | C4 | H4 | 179.5° | 180.0° |
| C5 | C7 | C8 | H19 | 178.4° | 180.0° |
| C6 | O | C5 | C4 | 177.6° | 162.7° |
| O | C6 | H20 | H21 | 120.5° | 122.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | O | 177.7° | 179.9° |
| C5 | C4 | C3 | H3 | 179.3° | 180.0° |
| O | C5 | C4 | H4 | 2.2° | 0.1° |
| C5 | O | C6 | H20 | 120.6° | 145.7° |
| C5 | O | C6 | H21 | 119.0° | 91.4° |
| H3 | C3 | C4 | H4 | 0.7° | 0.0° |
| H6 | C16 | H7 | H8 | 119.9° | 120.0° |
| H9 | C15 | H10 | H11 | 120.0° | 120.0° |
| H12 | C14 | H13 | H14 | 119.9° | 119.9° |
| H16 | C | H17 | H18 | 119.9° | 120.0° |
