KTQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N4 | sing | 1.47Å | 1.46Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| N4 | C9 | sing | 1.33Å | 1.41Å | |
| C10 | C11 | doub | 1.38Å | 1.33Å | Aromatic |
| C10 | N3 | sing | 1.36Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C8 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | C7 | doub | 1.49Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.40Å | 1.36Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | N2 | doub | 1.36Å | 1.36Å | Aromatic |
| C7 | C1 | sing | 1.47Å | 1.46Å | |
| C7 | N2 | sing | 1.31Å | 1.39Å | Aromatic |
| O1 | N1 | doub | 1.32Å | 1.22Å | |
| C21 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.48Å | 1.44Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | O2 | sing | 1.32Å | 1.22Å | |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | O3 | sing | 1.36Å | 1.37Å | |
| C22 | O3 | sing | 1.43Å | 1.42Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N4 | H9 | sing | 1.01Å | 1.00Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C14 | C15 | 113.3° | 109.5° |
| C14 | N4 | C9 | 123.5° | 111.0° |
| C14 | N4 | H9 | 105.8° | 111.0° |
| N4 | C14 | H10 | 108.5° | 109.5° |
| N4 | C14 | H11 | 108.5° | 109.4° |
| C14 | C15 | C16 | 112.3° | 109.5° |
| C15 | C14 | H10 | 108.5° | 109.5° |
| C15 | C14 | H11 | 108.5° | 109.4° |
| C14 | C15 | H12 | 108.8° | 109.5° |
| C14 | C15 | H13 | 108.7° | 109.4° |
| N4 | C9 | N3 | 122.2° | 127.4° |
| N4 | C9 | C7 | 132.0° | 127.4° |
| C9 | N4 | H9 | 105.9° | 111.0° |
| C11 | C10 | N3 | 118.3° | 120.6° |
| C10 | C11 | C12 | 122.2° | 119.7° |
| C11 | C10 | H5 | 120.8° | 119.7° |
| C10 | C11 | H6 | 118.9° | 120.1° |
| C10 | N3 | C9 | 131.5° | 131.5° |
| C10 | N3 | C8 | 120.8° | 121.0° |
| N3 | C10 | H5 | 120.9° | 119.7° |
| C11 | C12 | C13 | 120.6° | 119.4° |
| C12 | C11 | H6 | 118.9° | 120.2° |
| C11 | C12 | H7 | 119.7° | 120.3° |
| C3 | C2 | C1 | 121.1° | 119.8° |
| C2 | C3 | C4 | 118.1° | 120.2° |
| C3 | C2 | H1 | 119.4° | 120.1° |
| C2 | C3 | H2 | 120.9° | 119.9° |
| C2 | C1 | C7 | 120.1° | 120.1° |
| C2 | C1 | C6 | 119.4° | 119.7° |
| C1 | C2 | H1 | 119.5° | 120.1° |
| C3 | C4 | N1 | 118.4° | 119.8° |
| C3 | C4 | C5 | 122.2° | 120.4° |
| C4 | C3 | H2 | 121.0° | 119.9° |
| C9 | N3 | C8 | 107.7° | 107.5° |
| N3 | C9 | C7 | 105.8° | 105.3° |
| N3 | C8 | C13 | 120.9° | 119.6° |
| N3 | C8 | N2 | 110.5° | 110.1° |
| C9 | C7 | C1 | 131.5° | 126.6° |
| C9 | C7 | N2 | 110.7° | 106.8° |
| C15 | C16 | C21 | 120.4° | 119.9° |
| C15 | C16 | C17 | 121.2° | 120.0° |
| C16 | C15 | H12 | 108.7° | 109.5° |
| C16 | C15 | H13 | 108.8° | 109.5° |
| C12 | C13 | C8 | 117.3° | 119.7° |
| C13 | C12 | H7 | 119.7° | 120.3° |
| C12 | C13 | H8 | 121.4° | 120.1° |
| C13 | C8 | N2 | 128.7° | 130.3° |
| C8 | C13 | H8 | 121.3° | 120.2° |
| C8 | N2 | C7 | 105.3° | 110.4° |
| C1 | C7 | N2 | 117.9° | 126.6° |
| C7 | C1 | C6 | 120.4° | 120.2° |
| O1 | N1 | C4 | 118.1° | 120.0° |
| O1 | N1 | O2 | 123.6° | 120.0° |
| C16 | C21 | C20 | 121.2° | 120.0° |
| C21 | C16 | C17 | 118.3° | 120.1° |
| C16 | C21 | H17 | 119.4° | 120.0° |
| C21 | C20 | C19 | 119.5° | 120.0° |
| C21 | C20 | H16 | 120.2° | 120.0° |
| C20 | C21 | H17 | 119.4° | 120.0° |
| C1 | C6 | C5 | 121.0° | 119.8° |
| C1 | C6 | H4 | 119.5° | 120.1° |
| C16 | C17 | C18 | 121.4° | 120.1° |
| C16 | C17 | H14 | 119.3° | 120.0° |
| N1 | C4 | C5 | 119.4° | 119.8° |
| C4 | N1 | O2 | 118.3° | 120.0° |
| C4 | C5 | C6 | 118.1° | 120.2° |
| C4 | C5 | H3 | 120.9° | 119.9° |
| C20 | C19 | C18 | 120.3° | 119.9° |
| C20 | C19 | O3 | 120.3° | 120.1° |
| C19 | C20 | H16 | 120.3° | 120.0° |
| C6 | C5 | H3 | 121.0° | 120.0° |
| C5 | C6 | H4 | 119.5° | 120.1° |
| C17 | C18 | C19 | 119.2° | 119.9° |
| C18 | C17 | H14 | 119.3° | 119.9° |
| C17 | C18 | H15 | 120.4° | 120.1° |
| C18 | C19 | O3 | 119.4° | 120.1° |
| C19 | C18 | H15 | 120.4° | 120.0° |
| C19 | O3 | C22 | 116.5° | 117.0° |
| O3 | C22 | H18 | 109.5° | 109.5° |
| O3 | C22 | H19 | 109.4° | 109.4° |
| O3 | C22 | H20 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.4° | 109.4° |
| H18 | C22 | H19 | 109.5° | 109.5° |
| H18 | C22 | H20 | 109.5° | 109.5° |
| H19 | C22 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C14 | C15 | H10 | 120.6° | 120.0° |
| N4 | C14 | C15 | H11 | 120.6° | 120.0° |
| C14 | N4 | C9 | H9 | 121.9° | 123.9° |
| C14 | N4 | C9 | N3 | 155.3° | 4.8° |
| C14 | N4 | C9 | C7 | 26.0° | 175.2° |
| N4 | C14 | C15 | C16 | 37.0° | 180.0° |
| N4 | C14 | H10 | H11 | 118.2° | 119.9° |
| N4 | C14 | C15 | H12 | 83.4° | 59.9° |
| N4 | C14 | C15 | H13 | 157.5° | 60.0° |
| C15 | C14 | N4 | C9 | 93.5° | 174.4° |
| C14 | C15 | C16 | H12 | 120.5° | 120.1° |
| C14 | C15 | C16 | H13 | 120.4° | 120.0° |
| C14 | C15 | C16 | C21 | 38.8° | 90.3° |
| C14 | C15 | C16 | C17 | 140.7° | 90.0° |
| C15 | C14 | N4 | H9 | 28.5° | 50.4° |
| C15 | C14 | H10 | H11 | 118.3° | 120.0° |
| C14 | C15 | H12 | H13 | 118.7° | 120.0° |
| N4 | C9 | N3 | C10 | 0.6° | 0.0° |
| N4 | C9 | N3 | C7 | 179.0° | 180.0° |
| N4 | C9 | N3 | C8 | 179.2° | 179.9° |
| N4 | C9 | C7 | C1 | 0.6° | 0.0° |
| N4 | C9 | C7 | N2 | 179.3° | 179.8° |
| C9 | N4 | C14 | H10 | 27.1° | 54.3° |
| C9 | N4 | C14 | H11 | 146.0° | 65.7° |
| C11 | C10 | N3 | H5 | 180.0° | 179.9° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C11 | C10 | N3 | C9 | 179.5° | 180.0° |
| C11 | C10 | N3 | C8 | 0.3° | 0.2° |
| C10 | C11 | C12 | C13 | 0.2° | 0.4° |
| C10 | C11 | C12 | H7 | 179.8° | 180.0° |
| N3 | C10 | C11 | C12 | 0.5° | 0.0° |
| C10 | N3 | C9 | C8 | 179.9° | 179.8° |
| C10 | N3 | C9 | C7 | 179.6° | 180.0° |
| C10 | N3 | C8 | C13 | 0.2° | 0.0° |
| C10 | N3 | C8 | N2 | 180.0° | 179.9° |
| N3 | C10 | C11 | H6 | 179.5° | 179.9° |
| C11 | C12 | C13 | H7 | 180.0° | 179.6° |
| C11 | C12 | C13 | C8 | 0.3° | 0.6° |
| C12 | C11 | C10 | H5 | 179.5° | 179.9° |
| C11 | C12 | C13 | H8 | 179.7° | 179.6° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C7 | 179.5° | 179.7° |
| C3 | C2 | C1 | C6 | 0.6° | 0.0° |
| C2 | C3 | C4 | N1 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C1 | C2 | C3 | C4 | 0.7° | 0.1° |
| C2 | C1 | C7 | C9 | 63.7° | 34.5° |
| C2 | C1 | C7 | C6 | 179.9° | 179.7° |
| C2 | C1 | C7 | N2 | 116.3° | 145.3° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C1 | C2 | C3 | H2 | 179.3° | 180.0° |
| C2 | C1 | C6 | H4 | 179.9° | 180.0° |
| C3 | C4 | N1 | O1 | 1.6° | 180.0° |
| C3 | C4 | N1 | C5 | 179.7° | 180.0° |
| C3 | C4 | N1 | O2 | 177.6° | 0.1° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C2 | H1 | 179.2° | 180.0° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C9 | N3 | C8 | C13 | 179.9° | 179.9° |
| C9 | N3 | C8 | N2 | 0.1° | 0.0° |
| N3 | C9 | C7 | C1 | 179.5° | 180.0° |
| N3 | C9 | C7 | N2 | 0.5° | 0.2° |
| C9 | N3 | C10 | H5 | 0.4° | 0.0° |
| N3 | C9 | N4 | H9 | 82.8° | 128.7° |
| C8 | N3 | C9 | C7 | 0.2° | 0.1° |
| N3 | C8 | C13 | C12 | 0.5° | 0.4° |
| N3 | C8 | C13 | N2 | 179.8° | 179.8° |
| N3 | C8 | N2 | C7 | 0.4° | 0.1° |
| C8 | N3 | C10 | H5 | 179.7° | 179.9° |
| N3 | C8 | C13 | H8 | 179.5° | 179.8° |
| C9 | C7 | N2 | C8 | 0.5° | 0.2° |
| C9 | C7 | C1 | N2 | 179.9° | 179.7° |
| C9 | C7 | C1 | C6 | 116.4° | 145.2° |
| C7 | C9 | N4 | H9 | 95.9° | 51.3° |
| C15 | C16 | C21 | C17 | 179.5° | 179.7° |
| C15 | C16 | C21 | C20 | 179.1° | 179.7° |
| C15 | C16 | C17 | C18 | 179.4° | 180.0° |
| C16 | C15 | C14 | H10 | 157.6° | 60.0° |
| C16 | C15 | C14 | H11 | 83.5° | 60.0° |
| C16 | C15 | H12 | H13 | 118.7° | 120.0° |
| C15 | C16 | C17 | H14 | 0.6° | 0.0° |
| C15 | C16 | C21 | H17 | 1.0° | 0.0° |
| C12 | C13 | C8 | H8 | 180.0° | 179.8° |
| C12 | C13 | C8 | N2 | 179.7° | 179.8° |
| C13 | C12 | C11 | H6 | 179.8° | 179.7° |
| C13 | C8 | N2 | C7 | 179.8° | 180.0° |
| C8 | C13 | C12 | H7 | 179.7° | 179.8° |
| C8 | N2 | C7 | C1 | 179.4° | 180.0° |
| N2 | C8 | C13 | H8 | 0.3° | 0.0° |
| C7 | C1 | C6 | C5 | 180.0° | 179.8° |
| C7 | C1 | C2 | H1 | 0.5° | 0.3° |
| C7 | C1 | C6 | H4 | 0.0° | 0.3° |
| N2 | C7 | C1 | C6 | 63.5° | 35.0° |
| O1 | N1 | C4 | O2 | 179.2° | 179.9° |
| O1 | N1 | C4 | C5 | 178.7° | 0.1° |
| C16 | C21 | C20 | H17 | 180.0° | 179.7° |
| C16 | C21 | C20 | C19 | 0.4° | 0.5° |
| C21 | C16 | C17 | C18 | 0.0° | 0.3° |
| C21 | C16 | C15 | H12 | 159.2° | 149.7° |
| C21 | C16 | C15 | H13 | 81.7° | 29.7° |
| C21 | C16 | C17 | H14 | 180.0° | 179.7° |
| C16 | C21 | C20 | H16 | 179.6° | 179.7° |
| C20 | C21 | C16 | C17 | 0.4° | 0.6° |
| C21 | C20 | C19 | H16 | 180.0° | 179.8° |
| C21 | C20 | C19 | C18 | 0.0° | 0.2° |
| C21 | C20 | C19 | O3 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | H4 | 180.0° | 179.9° |
| C6 | C1 | C2 | H1 | 179.4° | 180.0° |
| C1 | C6 | C5 | H3 | 179.8° | 179.9° |
| C16 | C17 | C18 | H14 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.1° |
| C17 | C16 | C15 | H12 | 20.2° | 30.0° |
| C17 | C16 | C15 | H13 | 98.9° | 150.0° |
| C16 | C17 | C18 | H15 | 179.6° | 180.0° |
| C17 | C16 | C21 | H17 | 179.6° | 179.7° |
| N1 | C4 | C5 | C6 | 179.8° | 180.0° |
| N1 | C4 | C3 | H2 | 0.6° | 0.0° |
| N1 | C4 | C5 | H3 | 0.2° | 0.0° |
| C5 | C4 | N1 | O2 | 2.2° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 179.6° | 180.0° |
| C4 | C5 | C6 | H4 | 179.8° | 180.0° |
| C20 | C19 | C18 | C17 | 0.4° | 0.1° |
| C20 | C19 | C18 | O3 | 180.0° | 179.9° |
| C20 | C19 | O3 | C22 | 21.2° | 0.0° |
| C20 | C19 | C18 | H15 | 179.6° | 180.0° |
| C19 | C20 | C21 | H17 | 179.6° | 179.8° |
| C17 | C18 | C19 | H15 | 180.0° | 179.9° |
| C17 | C18 | C19 | O3 | 179.6° | 180.0° |
| C18 | C19 | O3 | C22 | 158.9° | 180.0° |
| C19 | C18 | C17 | H14 | 179.7° | 179.9° |
| C18 | C19 | C20 | H16 | 180.0° | 180.0° |
| O3 | C19 | C18 | H15 | 0.4° | 0.1° |
| O3 | C19 | C20 | H16 | 0.0° | 0.1° |
| C19 | O3 | C22 | H18 | 180.0° | 180.0° |
| C19 | O3 | C22 | H19 | 60.0° | 60.0° |
| C19 | O3 | C22 | H20 | 60.0° | 60.0° |
| O3 | C22 | H18 | H19 | 120.0° | 120.0° |
| O3 | C22 | H18 | H20 | 120.0° | 120.0° |
| O3 | C22 | H19 | H20 | 120.0° | 120.0° |
| H1 | C2 | C3 | H2 | 0.8° | 0.0° |
| H3 | C5 | C6 | H4 | 0.2° | 0.0° |
| H5 | C10 | C11 | H6 | 0.5° | 0.0° |
| H6 | C11 | C12 | H7 | 0.2° | 0.1° |
| H7 | C12 | C13 | H8 | 0.3° | 0.0° |
| H9 | N4 | C14 | H10 | 149.0° | 69.6° |
| H9 | N4 | C14 | H11 | 92.1° | 170.4° |
| H10 | C14 | C15 | H12 | 37.2° | 180.0° |
| H10 | C14 | C15 | H13 | 82.0° | 60.0° |
| H11 | C14 | C15 | H12 | 156.0° | 60.0° |
| H11 | C14 | C15 | H13 | 36.9° | 180.0° |
| H14 | C17 | C18 | H15 | 0.4° | 0.0° |
| H16 | C20 | C21 | H17 | 0.4° | 0.0° |
| H18 | C22 | H19 | H20 | 120.0° | 120.0° |
