WQH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.29Å | 1.29Å | Aromatic |
| N1 | C4 | sing | 1.35Å | 1.37Å | Aromatic |
| N2 | N5 | doub | 1.29Å | 1.30Å | Aromatic |
| N3 | C4 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | N5 | sing | 1.29Å | 1.34Å | Aromatic |
| C4 | C19 | sing | 1.51Å | 1.46Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | O18 | sing | 1.36Å | 1.40Å | |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | O18 | sing | 1.36Å | 1.40Å | |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | CL20 | sing | 1.51Å | 1.69Å | |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C19 | sing | 1.51Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| CL20 | H12 | sing | 1.09Å | 1.10Å | |
| CL20 | H13 | sing | 1.09Å | 1.10Å | |
| CL20 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C4 | 106.3° | 107.1° |
| N1 | N2 | N5 | 108.1° | 108.8° |
| N2 | N1 | H1 | 126.8° | 126.4° |
| N1 | C4 | N3 | 110.5° | 106.7° |
| N1 | C4 | C19 | 123.5° | 126.6° |
| C4 | N1 | H1 | 126.9° | 126.5° |
| N2 | N5 | N3 | 111.8° | 109.4° |
| C4 | N3 | N5 | 103.0° | 108.0° |
| N3 | C4 | C19 | 126.0° | 126.7° |
| C4 | C19 | C17 | 113.8° | 109.5° |
| C4 | C19 | H10 | 108.4° | 109.5° |
| C4 | C19 | H11 | 108.4° | 109.5° |
| C7 | C6 | C11 | 122.6° | 119.9° |
| C7 | C6 | O18 | 121.3° | 120.1° |
| C6 | C7 | C8 | 116.2° | 119.9° |
| C6 | C7 | H2 | 121.9° | 120.0° |
| C11 | C6 | O18 | 115.7° | 120.1° |
| C6 | C11 | C10 | 119.9° | 120.0° |
| C6 | C11 | H7 | 120.0° | 120.0° |
| C6 | O18 | C13 | 120.5° | 118.0° |
| C7 | C8 | C9 | 121.5° | 120.1° |
| C8 | C7 | H2 | 121.9° | 120.0° |
| C7 | C8 | H3 | 119.2° | 120.0° |
| C8 | C9 | C10 | 122.4° | 120.1° |
| C9 | C8 | H3 | 119.3° | 120.0° |
| C8 | C9 | H6 | 118.8° | 120.0° |
| C9 | C10 | C11 | 117.0° | 120.1° |
| C9 | C10 | H4 | 121.5° | 120.0° |
| C10 | C9 | H6 | 118.8° | 119.9° |
| C11 | C10 | H4 | 121.5° | 119.9° |
| C10 | C11 | H7 | 120.1° | 120.0° |
| C13 | C12 | C17 | 124.0° | 120.0° |
| C12 | C13 | C14 | 116.1° | 119.9° |
| C12 | C13 | O18 | 124.8° | 120.0° |
| C13 | C12 | H8 | 118.0° | 120.0° |
| C12 | C17 | C16 | 116.6° | 120.0° |
| C12 | C17 | C19 | 122.7° | 120.0° |
| C17 | C12 | H8 | 118.0° | 120.0° |
| C14 | C13 | O18 | 119.0° | 120.1° |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C13 | C14 | CL20 | 119.7° | 120.1° |
| C15 | C14 | CL20 | 120.6° | 120.0° |
| C14 | C15 | C16 | 121.3° | 120.0° |
| C14 | C15 | H5 | 119.4° | 120.0° |
| C14 | CL20 | H12 | 109.5° | 109.5° |
| C14 | CL20 | H13 | 109.4° | 109.5° |
| C14 | CL20 | H14 | 109.5° | 109.5° |
| C15 | C16 | C17 | 122.3° | 120.1° |
| C16 | C15 | H5 | 119.4° | 120.0° |
| C15 | C16 | H9 | 118.9° | 119.9° |
| C16 | C17 | C19 | 120.6° | 120.0° |
| C17 | C16 | H9 | 118.9° | 120.0° |
| C17 | C19 | H10 | 108.4° | 109.5° |
| C17 | C19 | H11 | 108.4° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.4° |
| H12 | CL20 | H13 | 109.5° | 109.5° |
| H12 | CL20 | H14 | 109.5° | 109.4° |
| H13 | CL20 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C4 | H1 | 180.0° | 179.7° |
| N2 | N1 | C4 | N3 | 3.3° | 0.0° |
| N1 | N2 | N5 | N3 | 5.6° | 0.1° |
| N2 | N1 | C4 | C19 | 174.7° | 180.0° |
| C4 | N1 | N2 | N5 | 5.3° | 0.0° |
| N1 | C4 | N3 | C19 | 178.0° | 180.0° |
| N1 | C4 | N3 | N5 | 0.1° | 0.0° |
| N1 | C4 | C19 | C17 | 116.4° | 125.0° |
| N1 | C4 | C19 | H10 | 4.2° | 115.0° |
| N1 | C4 | C19 | H11 | 122.9° | 5.0° |
| N2 | N5 | N3 | C4 | 3.3° | 0.0° |
| N5 | N2 | N1 | H1 | 174.7° | 179.7° |
| N3 | C4 | C19 | C17 | 65.8° | 55.0° |
| N3 | C4 | N1 | H1 | 176.6° | 179.7° |
| N3 | C4 | C19 | H10 | 173.6° | 65.0° |
| N3 | C4 | C19 | H11 | 54.9° | 175.0° |
| N5 | N3 | C4 | C19 | 178.0° | 180.0° |
| C4 | C19 | C17 | C12 | 35.1° | 90.0° |
| C4 | C19 | C17 | C16 | 149.8° | 90.5° |
| C4 | C19 | C17 | H10 | 120.6° | 120.0° |
| C4 | C19 | C17 | H11 | 120.6° | 120.0° |
| C19 | C4 | N1 | H1 | 5.3° | 0.3° |
| C4 | C19 | H10 | H11 | 118.0° | 120.0° |
| C7 | C6 | C11 | O18 | 173.3° | 179.7° |
| C6 | C7 | C8 | H2 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 6.6° | 0.0° |
| C7 | C6 | C11 | C10 | 2.3° | 0.0° |
| C7 | C6 | O18 | C13 | 50.9° | 67.6° |
| C6 | C7 | C8 | H3 | 173.4° | 180.0° |
| C7 | C6 | C11 | H7 | 177.7° | 180.0° |
| C11 | C6 | C7 | C8 | 7.0° | 0.0° |
| C6 | C11 | C10 | C9 | 3.0° | 0.0° |
| C6 | C11 | C10 | H7 | 180.0° | 180.0° |
| C11 | C6 | O18 | C13 | 135.7° | 112.6° |
| C11 | C6 | C7 | H2 | 173.0° | 180.0° |
| C6 | C11 | C10 | H4 | 177.0° | 180.0° |
| O18 | C6 | C7 | C8 | 179.9° | 179.7° |
| O18 | C6 | C11 | C10 | 175.6° | 179.7° |
| C6 | O18 | C13 | C12 | 42.9° | 6.2° |
| C6 | O18 | C13 | C14 | 141.1° | 174.1° |
| O18 | C6 | C7 | H2 | 0.1° | 0.3° |
| O18 | C6 | C11 | H7 | 4.4° | 0.2° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.6° | 0.0° |
| C7 | C8 | C9 | H6 | 178.4° | 180.0° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 3.3° | 0.0° |
| C9 | C8 | C7 | H2 | 173.4° | 180.0° |
| C8 | C9 | C10 | H4 | 176.6° | 180.0° |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C10 | C9 | C8 | H3 | 178.4° | 180.0° |
| C9 | C10 | C11 | H7 | 177.0° | 180.0° |
| C11 | C10 | C9 | H6 | 176.7° | 180.0° |
| C13 | C12 | C17 | H8 | 180.0° | 180.0° |
| C12 | C13 | C14 | O18 | 176.3° | 179.7° |
| C12 | C13 | C14 | C15 | 1.2° | 0.3° |
| C12 | C13 | C14 | CL20 | 179.0° | 179.7° |
| C13 | C12 | C17 | C16 | 1.9° | 0.5° |
| C13 | C12 | C17 | C19 | 177.2° | 180.0° |
| C17 | C12 | C13 | C14 | 1.3° | 0.0° |
| C17 | C12 | C13 | O18 | 174.7° | 179.7° |
| C12 | C17 | C16 | C15 | 0.1° | 0.8° |
| C12 | C17 | C16 | C19 | 175.4° | 179.5° |
| C12 | C17 | C16 | H9 | 179.9° | 179.2° |
| C12 | C17 | C19 | H10 | 85.5° | 30.1° |
| C12 | C17 | C19 | H11 | 155.8° | 150.0° |
| C13 | C14 | C15 | CL20 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 3.2° | 0.0° |
| C13 | C14 | C15 | H5 | 176.8° | 179.5° |
| C14 | C13 | C12 | H8 | 178.7° | 180.0° |
| C13 | C14 | CL20 | H12 | 89.9° | 90.0° |
| C13 | C14 | CL20 | H13 | 150.1° | 150.0° |
| C13 | C14 | CL20 | H14 | 30.1° | 30.0° |
| O18 | C13 | C14 | C15 | 177.5° | 180.0° |
| O18 | C13 | C14 | CL20 | 2.7° | 0.0° |
| O18 | C13 | C12 | H8 | 5.3° | 0.3° |
| C14 | C15 | C16 | H5 | 180.0° | 179.5° |
| C14 | C15 | C16 | C17 | 2.6° | 0.5° |
| C14 | C15 | C16 | H9 | 177.4° | 179.5° |
| C15 | C14 | CL20 | H12 | 89.9° | 90.0° |
| C15 | C14 | CL20 | H13 | 30.1° | 30.0° |
| C15 | C14 | CL20 | H14 | 150.1° | 150.0° |
| CL20 | C14 | C15 | C16 | 177.0° | 180.0° |
| CL20 | C14 | C15 | H5 | 3.0° | 0.5° |
| C14 | CL20 | H12 | H13 | 120.0° | 120.1° |
| C14 | CL20 | H12 | H14 | 120.0° | 120.0° |
| C14 | CL20 | H13 | H14 | 120.0° | 120.0° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | C19 | 175.3° | 179.7° |
| C17 | C16 | C15 | H5 | 177.4° | 179.9° |
| C16 | C17 | C12 | H8 | 178.1° | 179.4° |
| C16 | C17 | C19 | H10 | 89.6° | 149.4° |
| C16 | C17 | C19 | H11 | 29.2° | 29.5° |
| C19 | C17 | C12 | H8 | 2.8° | 0.1° |
| C19 | C17 | C16 | H9 | 4.7° | 0.3° |
| C17 | C19 | H10 | H11 | 118.1° | 120.0° |
| H2 | C7 | C8 | H3 | 6.6° | 0.0° |
| H3 | C8 | C9 | H6 | 1.6° | 0.1° |
| H4 | C10 | C9 | H6 | 3.3° | 0.0° |
| H4 | C10 | C11 | H7 | 3.0° | 0.0° |
| H5 | C15 | C16 | H9 | 2.6° | 0.0° |
| H12 | CL20 | H13 | H14 | 120.0° | 120.0° |
