HQK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.51Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.50Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | S | sing | 1.81Å | 1.82Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| S | C11 | sing | 1.76Å | 1.76Å | |
| C14 | C11 | sing | 1.41Å | 1.46Å | |
| C14 | N1 | doub | 1.30Å | 1.29Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | |
| N1 | N | sing | 1.40Å | 1.40Å | |
| C12 | CL | sing | 1.74Å | 1.72Å | |
| C12 | C13 | sing | 1.40Å | 1.44Å | |
| N | C13 | sing | 1.35Å | 1.38Å | |
| N | C15 | sing | 1.46Å | 1.51Å | |
| C13 | O | doub | 1.22Å | 1.22Å | |
| C17 | C15 | sing | 1.53Å | 1.53Å | |
| C18 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.08Å | 1.08Å | |
| C6 | H23 | sing | 1.08Å | 1.08Å | |
| C8 | H24 | sing | 1.08Å | 1.08Å | |
| C9 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C4 | 110.5° | 109.5° |
| C | C1 | C2 | 108.5° | 109.5° |
| C | C1 | C3 | 108.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C8 | C9 | C4 | 121.0° | 120.0° |
| C9 | C8 | C7 | 121.0° | 120.0° |
| C9 | C8 | H24 | 119.5° | 120.0° |
| C8 | C9 | H25 | 119.5° | 120.0° |
| C9 | C4 | C1 | 121.0° | 120.0° |
| C9 | C4 | C5 | 117.9° | 120.0° |
| C4 | C9 | H25 | 119.5° | 120.0° |
| C8 | C7 | C10 | 120.9° | 120.0° |
| C8 | C7 | C6 | 118.2° | 120.0° |
| C7 | C8 | H24 | 119.5° | 120.0° |
| C4 | C1 | C2 | 110.4° | 109.5° |
| C4 | C1 | C3 | 110.4° | 109.5° |
| C1 | C4 | C5 | 121.0° | 120.0° |
| C2 | C1 | C3 | 108.5° | 109.4° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.4° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C1 | C3 | H4 | 109.5° | 109.5° |
| C1 | C3 | H5 | 109.5° | 109.5° |
| C1 | C3 | H6 | 109.5° | 109.5° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C4 | C5 | H22 | 119.5° | 120.0° |
| C10 | C7 | C6 | 120.9° | 120.0° |
| C7 | C10 | S | 110.5° | 109.4° |
| C7 | C10 | H10 | 109.2° | 109.5° |
| C7 | C10 | H11 | 109.2° | 109.5° |
| C7 | C6 | C5 | 121.0° | 120.0° |
| C7 | C6 | H23 | 119.5° | 120.0° |
| C10 | S | C11 | 102.7° | 100.0° |
| S | C10 | H10 | 109.2° | 109.5° |
| S | C10 | H11 | 109.2° | 109.5° |
| C6 | C5 | H22 | 119.5° | 120.0° |
| C5 | C6 | H23 | 119.5° | 120.0° |
| S | C11 | C14 | 121.2° | 120.3° |
| S | C11 | C12 | 124.6° | 120.4° |
| C11 | C14 | N1 | 125.3° | 120.4° |
| C14 | C11 | C12 | 114.2° | 119.4° |
| C11 | C14 | H12 | 117.4° | 119.8° |
| C14 | N1 | N | 117.2° | 121.1° |
| N1 | C14 | H12 | 117.4° | 119.8° |
| C11 | C12 | CL | 119.5° | 120.5° |
| C11 | C12 | C13 | 124.5° | 119.0° |
| N1 | N | C13 | 125.5° | 120.6° |
| N1 | N | C15 | 117.1° | 119.7° |
| CL | C12 | C13 | 116.0° | 120.5° |
| C12 | C13 | N | 113.4° | 119.6° |
| C12 | C13 | O | 125.6° | 120.2° |
| C13 | N | C15 | 117.4° | 119.7° |
| N | C13 | O | 121.0° | 120.2° |
| N | C15 | C17 | 108.7° | 109.5° |
| N | C15 | C18 | 110.5° | 109.5° |
| N | C15 | C16 | 108.8° | 109.5° |
| C17 | C15 | C18 | 109.6° | 109.5° |
| C17 | C15 | C16 | 109.7° | 109.5° |
| C15 | C17 | H16 | 109.5° | 109.4° |
| C15 | C17 | H17 | 109.5° | 109.4° |
| C15 | C17 | H18 | 109.5° | 109.5° |
| C18 | C15 | C16 | 109.5° | 109.4° |
| C15 | C18 | H19 | 109.5° | 109.5° |
| C15 | C18 | H20 | 109.5° | 109.5° |
| C15 | C18 | H21 | 109.5° | 109.5° |
| C15 | C16 | H13 | 109.5° | 109.4° |
| C15 | C16 | H14 | 109.5° | 109.5° |
| C15 | C16 | H15 | 109.5° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H7 | C | H8 | 109.4° | 109.5° |
| H7 | C | H9 | 109.4° | 109.5° |
| H8 | C | H9 | 109.5° | 109.4° |
| H10 | C10 | H11 | 109.5° | 109.4° |
| H13 | C16 | H14 | 109.4° | 109.5° |
| H13 | C16 | H15 | 109.5° | 109.4° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H18 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.4° | 109.5° |
| H19 | C18 | H20 | 109.5° | 109.4° |
| H19 | C18 | H21 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C4 | C9 | 69.0° | 0.2° |
| C | C1 | C4 | C2 | 120.1° | 120.0° |
| C | C1 | C4 | C3 | 120.0° | 120.0° |
| C | C1 | C2 | C3 | 117.7° | 120.0° |
| C | C1 | C4 | C5 | 110.9° | 180.0° |
| C | C1 | C2 | H1 | 180.0° | 60.0° |
| C | C1 | C2 | H2 | 60.0° | 60.0° |
| C | C1 | C2 | H3 | 60.0° | 180.0° |
| C | C1 | C3 | H4 | 180.0° | 180.0° |
| C | C1 | C3 | H5 | 60.0° | 60.0° |
| C | C1 | C3 | H6 | 60.0° | 60.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C8 | C9 | C4 | H25 | 180.0° | 179.5° |
| C9 | C8 | C7 | H24 | 180.0° | 179.7° |
| C8 | C9 | C4 | C1 | 179.9° | 179.7° |
| C8 | C9 | C4 | C5 | 0.0° | 0.5° |
| C9 | C8 | C7 | C10 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 0.1° | 0.3° |
| C4 | C9 | C8 | C7 | 0.0° | 0.6° |
| C9 | C4 | C1 | C5 | 179.9° | 179.8° |
| C9 | C4 | C1 | C2 | 170.9° | 120.3° |
| C9 | C4 | C1 | C3 | 51.0° | 119.8° |
| C9 | C4 | C5 | C6 | 0.0° | 0.2° |
| C9 | C4 | C5 | H22 | 180.0° | 179.8° |
| C4 | C9 | C8 | H24 | 180.0° | 179.8° |
| C8 | C7 | C10 | C6 | 180.0° | 180.0° |
| C8 | C7 | C10 | S | 131.6° | 90.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.0° |
| C8 | C7 | C10 | H10 | 11.4° | 30.0° |
| C8 | C7 | C10 | H11 | 108.3° | 149.9° |
| C8 | C7 | C6 | H23 | 180.0° | 180.0° |
| C7 | C8 | C9 | H25 | 179.9° | 180.0° |
| C4 | C1 | C2 | C3 | 121.1° | 120.0° |
| C1 | C4 | C5 | C6 | 180.0° | 180.0° |
| C4 | C1 | C2 | H1 | 58.8° | 60.0° |
| C4 | C1 | C2 | H2 | 61.3° | 180.0° |
| C4 | C1 | C2 | H3 | 178.8° | 60.0° |
| C4 | C1 | C3 | H4 | 58.8° | 60.0° |
| C4 | C1 | C3 | H5 | 178.8° | 180.0° |
| C4 | C1 | C3 | H6 | 61.2° | 60.0° |
| C4 | C1 | C | H7 | 180.0° | 60.0° |
| C4 | C1 | C | H8 | 60.0° | 180.0° |
| C4 | C1 | C | H9 | 60.0° | 60.0° |
| C1 | C4 | C5 | H22 | 0.1° | 0.1° |
| C1 | C4 | C9 | H25 | 0.1° | 0.2° |
| C2 | C1 | C4 | C5 | 9.1° | 59.9° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | C3 | H4 | 62.3° | 60.0° |
| C2 | C1 | C3 | H5 | 57.7° | 60.0° |
| C2 | C1 | C3 | H6 | 177.7° | 180.0° |
| C2 | C1 | C | H7 | 58.8° | 180.0° |
| C2 | C1 | C | H8 | 61.2° | 60.0° |
| C2 | C1 | C | H9 | 178.8° | 60.0° |
| C3 | C1 | C4 | C5 | 129.1° | 60.1° |
| C3 | C1 | C2 | H1 | 62.3° | 180.0° |
| C3 | C1 | C2 | H2 | 177.7° | 60.0° |
| C3 | C1 | C2 | H3 | 57.7° | 60.0° |
| C1 | C3 | H4 | H5 | 120.0° | 120.1° |
| C1 | C3 | H4 | H6 | 120.0° | 120.0° |
| C1 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C1 | C | H7 | 58.9° | 60.0° |
| C3 | C1 | C | H8 | 178.9° | 60.0° |
| C3 | C1 | C | H9 | 61.1° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C4 | C5 | C6 | H22 | 180.0° | 179.9° |
| C4 | C5 | C6 | H23 | 180.0° | 180.0° |
| C5 | C4 | C9 | H25 | 180.0° | 180.0° |
| C7 | C10 | S | H10 | 120.1° | 120.0° |
| C7 | C10 | S | H11 | 120.1° | 120.0° |
| C10 | C7 | C6 | C5 | 180.0° | 179.9° |
| C7 | C10 | S | C11 | 92.3° | 174.9° |
| C7 | C10 | H10 | H11 | 119.5° | 120.0° |
| C10 | C7 | C6 | H23 | 0.0° | 0.0° |
| C10 | C7 | C8 | H24 | 0.0° | 0.1° |
| C6 | C7 | C10 | S | 48.5° | 90.0° |
| C7 | C6 | C5 | H23 | 180.0° | 179.9° |
| C6 | C7 | C10 | H10 | 168.6° | 150.0° |
| C6 | C7 | C10 | H11 | 71.7° | 30.0° |
| C7 | C6 | C5 | H22 | 180.0° | 180.0° |
| C6 | C7 | C8 | H24 | 179.9° | 180.0° |
| C10 | S | C11 | C14 | 44.3° | 65.4° |
| C10 | S | C11 | C12 | 135.7° | 114.6° |
| S | C10 | H10 | H11 | 119.5° | 120.0° |
| S | C11 | C14 | C12 | 180.0° | 180.0° |
| S | C11 | C14 | N1 | 179.9° | 179.3° |
| S | C11 | C12 | CL | 0.0° | 0.0° |
| S | C11 | C12 | C13 | 180.0° | 179.6° |
| C11 | S | C10 | H10 | 27.8° | 65.1° |
| C11 | S | C10 | H11 | 147.5° | 54.9° |
| S | C11 | C14 | H12 | 0.1° | 0.1° |
| C11 | C14 | N1 | H12 | 180.0° | 179.2° |
| C11 | C14 | N1 | N | 0.2° | 0.5° |
| C14 | C11 | C12 | CL | 180.0° | 180.0° |
| C14 | C11 | C12 | C13 | 0.0° | 0.4° |
| N1 | C14 | C11 | C12 | 0.1° | 0.7° |
| C14 | N1 | N | C13 | 0.2° | 0.0° |
| C14 | N1 | N | C15 | 180.0° | 179.7° |
| C11 | C12 | CL | C13 | 179.9° | 179.6° |
| C11 | C12 | C13 | N | 0.0° | 0.1° |
| C11 | C12 | C13 | O | 180.0° | 180.0° |
| C12 | C11 | C14 | H12 | 180.0° | 179.9° |
| N1 | N | C13 | C12 | 0.1° | 0.3° |
| N1 | N | C13 | C15 | 179.8° | 179.7° |
| N1 | N | C13 | O | 179.9° | 179.7° |
| N1 | N | C15 | C17 | 113.8° | 0.3° |
| N1 | N | C15 | C18 | 6.5° | 120.3° |
| N1 | N | C15 | C16 | 126.8° | 119.7° |
| N | N1 | C14 | H12 | 179.8° | 179.7° |
| CL | C12 | C13 | N | 179.9° | 179.5° |
| CL | C12 | C13 | O | 0.1° | 0.4° |
| C12 | C13 | N | O | 180.0° | 179.9° |
| C12 | C13 | N | C15 | 179.9° | 180.0° |
| C13 | N | C15 | C17 | 66.0° | 180.0° |
| C13 | N | C15 | C18 | 173.7° | 60.0° |
| C13 | N | C15 | C16 | 53.4° | 60.0° |
| C15 | N | C13 | O | 0.1° | 0.1° |
| N | C15 | C17 | C18 | 120.9° | 120.0° |
| N | C15 | C17 | C16 | 118.9° | 120.0° |
| N | C15 | C18 | C16 | 119.8° | 120.0° |
| N | C15 | C16 | H13 | 180.0° | 60.0° |
| N | C15 | C16 | H14 | 60.0° | 180.0° |
| N | C15 | C16 | H15 | 60.0° | 60.0° |
| N | C15 | C17 | H16 | 180.0° | 60.0° |
| N | C15 | C17 | H17 | 60.0° | 180.0° |
| N | C15 | C17 | H18 | 60.0° | 60.0° |
| N | C15 | C18 | H19 | 180.0° | 60.0° |
| N | C15 | C18 | H20 | 60.0° | 180.0° |
| N | C15 | C18 | H21 | 60.0° | 60.0° |
| C17 | C15 | C18 | C16 | 120.3° | 120.0° |
| C17 | C15 | C16 | H13 | 61.2° | 60.0° |
| C17 | C15 | C16 | H14 | 58.8° | 60.0° |
| C17 | C15 | C16 | H15 | 178.8° | 180.0° |
| C15 | C17 | H16 | H17 | 120.0° | 120.0° |
| C15 | C17 | H16 | H18 | 120.0° | 120.0° |
| C15 | C17 | H17 | H18 | 120.0° | 120.0° |
| C17 | C15 | C18 | H19 | 60.2° | 180.0° |
| C17 | C15 | C18 | H20 | 179.8° | 60.0° |
| C17 | C15 | C18 | H21 | 59.9° | 60.0° |
| C18 | C15 | C16 | H13 | 59.1° | 180.0° |
| C18 | C15 | C16 | H14 | 179.1° | 60.0° |
| C18 | C15 | C16 | H15 | 60.9° | 60.0° |
| C18 | C15 | C17 | H16 | 59.1° | 60.0° |
| C18 | C15 | C17 | H17 | 60.9° | 60.0° |
| C18 | C15 | C17 | H18 | 179.1° | 180.0° |
| C15 | C18 | H19 | H20 | 120.0° | 120.0° |
| C15 | C18 | H19 | H21 | 120.0° | 120.0° |
| C15 | C18 | H20 | H21 | 120.0° | 120.0° |
| C15 | C16 | H13 | H14 | 120.0° | 120.0° |
| C15 | C16 | H13 | H15 | 120.0° | 120.0° |
| C15 | C16 | H14 | H15 | 120.0° | 120.0° |
| C16 | C15 | C17 | H16 | 61.1° | 180.0° |
| C16 | C15 | C17 | H17 | 178.8° | 60.0° |
| C16 | C15 | C17 | H18 | 58.9° | 60.1° |
| C16 | C15 | C18 | H19 | 60.2° | 60.0° |
| C16 | C15 | C18 | H20 | 59.8° | 60.0° |
| C16 | C15 | C18 | H21 | 179.8° | 180.0° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 119.9° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H13 | C16 | H14 | H15 | 120.0° | 120.0° |
| H16 | C17 | H17 | H18 | 120.0° | 120.0° |
| H19 | C18 | H20 | H21 | 120.0° | 120.0° |
| H22 | C5 | C6 | H23 | 0.0° | 0.0° |
| H24 | C8 | C9 | H25 | 0.1° | 0.3° |
