JKQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.34Å | 1.36Å | Aromatic |
| C16 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C17 | C14 | sing | 1.47Å | 1.42Å | Aromatic |
| O2 | C11 | doub | 1.21Å | 1.25Å | |
| O1 | C11 | sing | 1.34Å | 1.25Å | |
| C11 | C9 | sing | 1.51Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.50Å | |
| N4 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | N3 | sing | 1.47Å | 1.45Å | |
| C15 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C8 | sing | 1.38Å | 1.36Å | |
| C18 | C19 | doub | 1.36Å | 1.38Å | Aromatic |
| C8 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
| C8 | C5 | sing | 1.42Å | 1.43Å | Aromatic |
| C12 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C4 | sing | 1.48Å | 1.49Å | |
| N2 | C7 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.46Å | 1.45Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C4 | C3 | doub | 1.33Å | 1.42Å | Aromatic |
| C7 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| C6 | N1 | sing | 1.34Å | 1.34Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C3 | S1 | sing | 1.75Å | 1.73Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | N4 | 110.0° | 110.0° |
| C16 | C17 | C14 | 107.2° | 107.0° |
| C16 | C17 | H7 | 126.4° | 126.5° |
| C17 | C16 | H16 | 125.0° | 125.1° |
| C16 | N4 | C15 | 108.6° | 109.9° |
| C16 | N4 | H14 | 125.7° | 125.1° |
| N4 | C16 | H16 | 125.0° | 124.9° |
| C17 | C14 | C15 | 106.7° | 106.1° |
| C17 | C14 | C13 | 135.0° | 133.9° |
| C14 | C17 | H7 | 126.4° | 126.5° |
| O2 | C11 | O1 | 125.2° | 120.0° |
| O2 | C11 | C9 | 118.1° | 120.0° |
| O1 | C11 | C9 | 116.7° | 120.0° |
| C11 | O1 | H11 | 109.5° | 117.0° |
| C11 | C9 | C10 | 122.3° | 109.5° |
| C11 | C9 | N3 | 115.0° | 109.5° |
| C11 | C9 | H15 | 100.8° | 109.5° |
| C10 | C9 | N3 | 111.8° | 109.5° |
| C9 | C10 | H3 | 109.5° | 109.5° |
| C9 | C10 | H4 | 109.5° | 109.5° |
| C9 | C10 | H5 | 109.5° | 109.5° |
| C10 | C9 | H15 | 101.0° | 109.5° |
| N4 | C15 | C14 | 107.5° | 107.1° |
| N4 | C15 | C18 | 130.5° | 133.3° |
| C15 | N4 | H14 | 125.7° | 125.0° |
| C15 | C14 | C13 | 118.3° | 120.0° |
| C14 | C15 | C18 | 122.1° | 119.6° |
| C14 | C13 | C12 | 119.7° | 119.4° |
| C14 | C13 | H6 | 120.1° | 120.3° |
| C9 | N3 | C8 | 126.6° | 120.0° |
| C9 | N3 | H1 | 105.0° | 120.0° |
| N3 | C9 | H15 | 101.4° | 109.5° |
| C15 | C18 | C19 | 118.3° | 120.2° |
| C15 | C18 | H17 | 120.8° | 119.9° |
| C13 | C12 | C19 | 120.5° | 120.1° |
| C13 | C12 | C4 | 119.0° | 119.9° |
| C12 | C13 | H6 | 120.1° | 120.3° |
| N3 | C8 | N2 | 118.8° | 120.5° |
| N3 | C8 | C5 | 122.9° | 120.5° |
| C8 | N3 | H1 | 105.1° | 120.0° |
| C18 | C19 | C12 | 121.0° | 120.7° |
| C19 | C18 | H17 | 120.9° | 119.9° |
| C18 | C19 | H18 | 119.5° | 119.7° |
| N2 | C8 | C5 | 118.2° | 119.0° |
| C8 | N2 | C7 | 120.0° | 121.1° |
| C8 | C5 | C4 | 132.1° | 130.3° |
| C8 | C5 | C6 | 116.2° | 117.6° |
| C19 | C12 | C4 | 120.5° | 119.9° |
| C12 | C19 | H18 | 119.5° | 119.7° |
| C12 | C4 | C5 | 124.1° | 122.8° |
| C12 | C4 | C3 | 122.9° | 122.8° |
| N2 | C7 | N1 | 126.3° | 122.2° |
| N2 | C7 | H2 | 116.9° | 118.9° |
| C4 | C5 | C6 | 111.8° | 112.1° |
| C5 | C4 | C3 | 113.0° | 114.4° |
| C5 | C6 | N1 | 124.0° | 119.1° |
| C5 | C6 | S1 | 110.7° | 109.9° |
| C4 | C3 | C2 | 129.9° | 124.3° |
| C4 | C3 | S1 | 110.4° | 111.3° |
| C7 | N1 | C6 | 115.2° | 121.1° |
| N1 | C7 | H2 | 116.8° | 118.9° |
| N1 | C6 | S1 | 125.3° | 131.1° |
| C6 | S1 | C3 | 94.1° | 92.4° |
| C2 | C3 | S1 | 119.6° | 124.3° |
| C3 | C2 | C1 | 113.5° | 109.5° |
| C3 | C2 | H12 | 108.4° | 109.5° |
| C3 | C2 | H13 | 108.4° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.4° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.4° | 109.5° |
| C1 | C2 | H12 | 108.4° | 109.5° |
| C1 | C2 | H13 | 108.5° | 109.4° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H3 | C10 | H5 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.4° | 109.4° |
| H8 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H12 | C2 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | N4 | H16 | 180.0° | 179.9° |
| C16 | C17 | C14 | H7 | 180.0° | 179.9° |
| C17 | C16 | N4 | C15 | 0.6° | 0.2° |
| C16 | C17 | C14 | C15 | 0.5° | 0.0° |
| C16 | C17 | C14 | C13 | 179.8° | 180.0° |
| C17 | C16 | N4 | H14 | 179.4° | 179.2° |
| N4 | C16 | C17 | C14 | 0.7° | 0.1° |
| C16 | N4 | C15 | H14 | 180.0° | 179.4° |
| C16 | N4 | C15 | C14 | 0.3° | 0.2° |
| C16 | N4 | C15 | C18 | 179.5° | 179.4° |
| N4 | C16 | C17 | H7 | 179.3° | 179.9° |
| C17 | C14 | C15 | N4 | 0.1° | 0.1° |
| C17 | C14 | C15 | C13 | 179.8° | 180.0° |
| C17 | C14 | C15 | C18 | 179.9° | 179.4° |
| C17 | C14 | C13 | C12 | 178.0° | 180.0° |
| C17 | C14 | C13 | H6 | 2.0° | 0.3° |
| C14 | C17 | C16 | H16 | 179.3° | 180.0° |
| O2 | C11 | O1 | C9 | 178.7° | 180.0° |
| O2 | C11 | C9 | C10 | 92.4° | 120.0° |
| O2 | C11 | C9 | N3 | 48.9° | 0.0° |
| O2 | C11 | O1 | H11 | 0.0° | 0.0° |
| O2 | C11 | C9 | H15 | 157.1° | 120.0° |
| O1 | C11 | C9 | C10 | 86.4° | 60.0° |
| O1 | C11 | C9 | N3 | 132.2° | 180.0° |
| O1 | C11 | C9 | H15 | 24.1° | 60.0° |
| C11 | C9 | C10 | N3 | 142.4° | 120.0° |
| C11 | C9 | C10 | H15 | 110.5° | 120.0° |
| C11 | C9 | N3 | H15 | 107.8° | 120.0° |
| C11 | C9 | N3 | C8 | 35.3° | 155.0° |
| C11 | C9 | N3 | H1 | 157.6° | 24.9° |
| C11 | C9 | C10 | H3 | 180.0° | 180.0° |
| C11 | C9 | C10 | H4 | 60.0° | 60.0° |
| C11 | C9 | C10 | H5 | 60.0° | 60.0° |
| C9 | C11 | O1 | H11 | 178.8° | 180.0° |
| C10 | C9 | N3 | H15 | 106.8° | 120.0° |
| C10 | C9 | N3 | C8 | 179.3° | 85.0° |
| C10 | C9 | N3 | H1 | 57.0° | 95.1° |
| C9 | C10 | H3 | H4 | 120.0° | 120.0° |
| C9 | C10 | H3 | H5 | 120.0° | 120.0° |
| C9 | C10 | H4 | H5 | 120.0° | 120.0° |
| N4 | C15 | C14 | C18 | 179.8° | 179.3° |
| N4 | C15 | C14 | C13 | 179.9° | 179.9° |
| N4 | C15 | C18 | C19 | 178.8° | 180.0° |
| C15 | N4 | C16 | H16 | 179.3° | 179.9° |
| N4 | C15 | C18 | H17 | 1.2° | 0.2° |
| C15 | C14 | C13 | C12 | 2.3° | 0.0° |
| C14 | C15 | C18 | C19 | 1.0° | 0.9° |
| C15 | C14 | C13 | H6 | 177.7° | 179.7° |
| C15 | C14 | C17 | H7 | 179.5° | 180.0° |
| C14 | C15 | N4 | H14 | 179.7° | 179.2° |
| C14 | C15 | C18 | H17 | 179.0° | 179.3° |
| C13 | C14 | C15 | C18 | 0.3° | 0.5° |
| C14 | C13 | C12 | H6 | 180.0° | 179.7° |
| C14 | C13 | C12 | C19 | 3.1° | 0.3° |
| C14 | C13 | C12 | C4 | 180.0° | 179.7° |
| C13 | C14 | C17 | H7 | 0.2° | 0.1° |
| C9 | N3 | C8 | H1 | 122.3° | 179.9° |
| C9 | N3 | C8 | N2 | 15.8° | 0.1° |
| C9 | N3 | C8 | C5 | 168.2° | 180.0° |
| N3 | C9 | C10 | H3 | 37.6° | 60.0° |
| N3 | C9 | C10 | H4 | 157.6° | 180.0° |
| N3 | C9 | C10 | H5 | 82.4° | 60.0° |
| C15 | C18 | C19 | H17 | 180.0° | 179.8° |
| C15 | C18 | C19 | C12 | 0.2° | 0.6° |
| C18 | C15 | N4 | H14 | 0.5° | 0.0° |
| C15 | C18 | C19 | H18 | 179.8° | 179.5° |
| C13 | C12 | C19 | C18 | 1.8° | 0.1° |
| C13 | C12 | C19 | C4 | 176.8° | 180.0° |
| C13 | C12 | C4 | C5 | 60.1° | 115.0° |
| C13 | C12 | C4 | C3 | 118.8° | 65.0° |
| C13 | C12 | C19 | H18 | 178.2° | 180.0° |
| N3 | C8 | N2 | C5 | 176.2° | 180.0° |
| N3 | C8 | N2 | C7 | 177.6° | 180.0° |
| N3 | C8 | C5 | C4 | 2.9° | 0.0° |
| N3 | C8 | C5 | C6 | 176.8° | 180.0° |
| C8 | N3 | C9 | H15 | 72.5° | 35.0° |
| C18 | C19 | C12 | H18 | 180.0° | 179.9° |
| C18 | C19 | C12 | C4 | 178.6° | 179.9° |
| N2 | C8 | C5 | C4 | 178.9° | 179.9° |
| N2 | C8 | C5 | C6 | 0.7° | 0.0° |
| C8 | N2 | C7 | N1 | 0.2° | 0.1° |
| N2 | C8 | N3 | H1 | 106.5° | 180.0° |
| C8 | N2 | C7 | H2 | 179.8° | 180.0° |
| C8 | C5 | C4 | C12 | 1.2° | 0.0° |
| C5 | C8 | N2 | C7 | 1.4° | 0.0° |
| C8 | C5 | C4 | C6 | 179.7° | 179.9° |
| C8 | C5 | C4 | C3 | 179.8° | 180.0° |
| C8 | C5 | C6 | N1 | 1.6° | 0.0° |
| C8 | C5 | C6 | S1 | 179.8° | 180.0° |
| C5 | C8 | N3 | H1 | 69.5° | 0.0° |
| C19 | C12 | C4 | C5 | 123.1° | 64.9° |
| C19 | C12 | C4 | C3 | 58.0° | 115.0° |
| C19 | C12 | C13 | H6 | 176.9° | 180.0° |
| C12 | C19 | C18 | H17 | 179.8° | 179.5° |
| C12 | C4 | C5 | C3 | 179.0° | 179.9° |
| C12 | C4 | C5 | C6 | 179.1° | 180.0° |
| C12 | C4 | C3 | C2 | 0.2° | 0.1° |
| C12 | C4 | C3 | S1 | 179.1° | 180.0° |
| C4 | C12 | C13 | H6 | 0.0° | 0.0° |
| C4 | C12 | C19 | H18 | 1.4° | 0.0° |
| N2 | C7 | N1 | H2 | 180.0° | 179.9° |
| N2 | C7 | N1 | C6 | 2.4° | 0.1° |
| C4 | C5 | C6 | N1 | 178.7° | 180.0° |
| C4 | C5 | C6 | S1 | 0.0° | 0.0° |
| C5 | C4 | C3 | C2 | 179.2° | 180.0° |
| C5 | C4 | C3 | S1 | 0.1° | 0.1° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C5 | C6 | N1 | C7 | 3.1° | 0.0° |
| C5 | C6 | N1 | S1 | 178.4° | 180.0° |
| C5 | C6 | S1 | C3 | 0.0° | 0.0° |
| C4 | C3 | S1 | C6 | 0.1° | 0.0° |
| C4 | C3 | C2 | S1 | 179.3° | 179.9° |
| C4 | C3 | C2 | C1 | 131.1° | 90.1° |
| C4 | C3 | C2 | H12 | 108.3° | 29.9° |
| C4 | C3 | C2 | H13 | 10.5° | 150.0° |
| C7 | N1 | C6 | S1 | 178.5° | 180.0° |
| N1 | C6 | S1 | C3 | 178.6° | 180.0° |
| C6 | N1 | C7 | H2 | 177.6° | 180.0° |
| C6 | S1 | C3 | C2 | 179.3° | 179.9° |
| C3 | C2 | C1 | H12 | 120.6° | 120.0° |
| C3 | C2 | C1 | H13 | 120.6° | 119.9° |
| C3 | C2 | C1 | H8 | 180.0° | 60.0° |
| C3 | C2 | C1 | H9 | 60.0° | 59.9° |
| C3 | C2 | C1 | H10 | 60.0° | 180.0° |
| C3 | C2 | H12 | H13 | 118.1° | 120.0° |
| S1 | C3 | C2 | C1 | 48.1° | 90.0° |
| S1 | C3 | C2 | H12 | 72.5° | 150.0° |
| S1 | C3 | C2 | H13 | 168.8° | 29.9° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.1° |
| C1 | C2 | H12 | H13 | 118.2° | 120.0° |
| H1 | N3 | C9 | H15 | 49.8° | 144.9° |
| H3 | C10 | H4 | H5 | 120.0° | 120.0° |
| H3 | C10 | C9 | H15 | 69.6° | 60.0° |
| H4 | C10 | C9 | H15 | 50.5° | 60.0° |
| H5 | C10 | C9 | H15 | 170.4° | 180.0° |
| H7 | C17 | C16 | H16 | 0.7° | 0.1° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H8 | C1 | C2 | H12 | 59.4° | 60.0° |
| H8 | C1 | C2 | H13 | 59.4° | 180.0° |
| H9 | C1 | C2 | H12 | 179.4° | 180.0° |
| H9 | C1 | C2 | H13 | 60.6° | 60.0° |
| H10 | C1 | C2 | H12 | 60.6° | 59.9° |
| H10 | C1 | C2 | H13 | 179.4° | 60.1° |
| H14 | N4 | C16 | H16 | 0.7° | 0.7° |
| H17 | C18 | C19 | H18 | 0.2° | 0.4° |
