WHQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N4 | sing | 1.47Å | 1.45Å | |
| N4 | C18 | sing | 1.35Å | 1.44Å | |
| C18 | O01 | doub | 1.22Å | 1.19Å | |
| C18 | C16 | sing | 1.47Å | 1.51Å | |
| C15 | C16 | doub | 1.37Å | 1.44Å | Aromatic |
| C15 | C1 | sing | 1.38Å | 1.45Å | Aromatic |
| C16 | S1 | sing | 1.76Å | 1.75Å | Aromatic |
| N2 | C4 | doub | 1.30Å | 1.29Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.30Å | Aromatic |
| C4 | C3 | sing | 1.42Å | 1.44Å | Aromatic |
| C1 | N1 | sing | 1.41Å | 1.44Å | |
| C1 | C17 | doub | 1.34Å | 1.41Å | Aromatic |
| N1 | C2 | sing | 1.38Å | 1.49Å | Aromatic |
| S1 | C17 | sing | 1.71Å | 1.73Å | Aromatic |
| C3 | C2 | doub | 1.41Å | 1.42Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.37Å | 1.40Å | Aromatic |
| F1 | C14 | sing | 1.35Å | 1.37Å | |
| C7 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | N3 | sing | 1.40Å | 1.44Å | |
| C13 | C14 | doub | 1.38Å | 1.53Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.32Å | Aromatic |
| C6 | C20 | sing | 1.51Å | 1.52Å | |
| C14 | C9 | sing | 1.39Å | 1.33Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.52Å | Aromatic |
| C9 | N3 | sing | 1.40Å | 1.46Å | |
| C9 | C10 | doub | 1.39Å | 1.51Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.32Å | Aromatic |
| C10 | CL1 | sing | 1.74Å | 1.78Å | |
| C20 | O1 | sing | 1.43Å | 1.41Å | |
| O1 | C21 | sing | 1.43Å | 1.40Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N4 | C18 | 119.9° | 120.0° |
| N4 | C19 | H12 | 109.5° | 109.4° |
| N4 | C19 | H13 | 109.5° | 109.5° |
| N4 | C19 | H11 | 109.5° | 109.5° |
| C19 | N4 | H10 | 120.1° | 120.0° |
| N4 | C18 | O01 | 122.4° | 120.0° |
| N4 | C18 | C16 | 118.0° | 120.0° |
| C18 | N4 | H10 | 120.0° | 120.0° |
| O01 | C18 | C16 | 119.6° | 120.0° |
| C18 | C16 | C15 | 123.5° | 125.4° |
| C18 | C16 | S1 | 125.3° | 125.4° |
| C16 | C15 | C1 | 110.5° | 113.3° |
| C15 | C16 | S1 | 111.1° | 109.2° |
| C16 | C15 | H8 | 124.7° | 123.4° |
| C15 | C1 | N1 | 121.4° | 122.5° |
| C15 | C1 | C17 | 114.3° | 114.9° |
| C1 | C15 | H8 | 124.8° | 123.3° |
| C16 | S1 | C17 | 93.1° | 91.6° |
| C4 | N2 | N1 | 104.9° | 109.8° |
| N2 | C4 | C3 | 114.9° | 108.8° |
| N2 | C4 | H1 | 122.5° | 125.6° |
| N2 | N1 | C1 | 124.6° | 126.0° |
| N2 | N1 | C2 | 114.5° | 108.0° |
| C4 | C3 | C2 | 104.6° | 106.9° |
| C4 | C3 | C8 | 136.2° | 133.6° |
| C3 | C4 | H1 | 122.5° | 125.6° |
| N1 | C1 | C17 | 124.3° | 122.6° |
| C1 | N1 | C2 | 119.6° | 126.0° |
| C1 | C17 | S1 | 110.9° | 111.0° |
| C1 | C17 | H9 | 124.5° | 124.5° |
| N1 | C2 | C3 | 100.3° | 106.5° |
| N1 | C2 | C5 | 138.6° | 133.6° |
| S1 | C17 | H9 | 124.6° | 124.5° |
| C2 | C3 | C8 | 119.1° | 119.5° |
| C3 | C2 | C5 | 121.0° | 119.8° |
| C3 | C8 | C7 | 119.9° | 119.5° |
| C3 | C8 | H3 | 120.1° | 120.3° |
| C2 | C5 | C6 | 120.6° | 120.0° |
| C2 | C5 | H2 | 119.7° | 120.0° |
| C8 | C7 | C6 | 121.0° | 120.4° |
| C8 | C7 | N3 | 117.9° | 119.8° |
| C7 | C8 | H3 | 120.0° | 120.2° |
| C5 | C6 | C7 | 118.4° | 120.7° |
| C5 | C6 | C20 | 120.1° | 119.6° |
| C6 | C5 | H2 | 119.7° | 119.9° |
| F1 | C14 | C13 | 119.0° | 120.0° |
| F1 | C14 | C9 | 121.5° | 120.1° |
| C6 | C7 | N3 | 121.1° | 119.8° |
| C7 | C6 | C20 | 121.5° | 119.6° |
| C7 | N3 | C9 | 117.9° | 120.0° |
| C7 | N3 | H4 | 121.1° | 120.0° |
| C14 | C13 | C12 | 120.6° | 120.1° |
| C13 | C14 | C9 | 119.6° | 119.9° |
| C14 | C13 | H7 | 119.7° | 119.9° |
| C13 | C12 | C11 | 119.6° | 120.2° |
| C12 | C13 | H7 | 119.7° | 119.9° |
| C13 | C12 | H6 | 120.2° | 119.9° |
| C6 | C20 | O1 | 109.8° | 109.5° |
| C6 | C20 | H15 | 109.4° | 109.5° |
| C6 | C20 | H14 | 109.4° | 109.5° |
| C14 | C9 | N3 | 121.8° | 120.1° |
| C14 | C9 | C10 | 119.7° | 119.8° |
| C12 | C11 | C10 | 119.6° | 120.1° |
| C12 | C11 | H5 | 120.2° | 119.9° |
| C11 | C12 | H6 | 120.2° | 119.9° |
| N3 | C9 | C10 | 118.4° | 120.1° |
| C9 | N3 | H4 | 121.1° | 120.0° |
| C9 | C10 | C11 | 120.9° | 120.0° |
| C9 | C10 | CL1 | 118.0° | 120.0° |
| C11 | C10 | CL1 | 121.1° | 120.0° |
| C10 | C11 | H5 | 120.2° | 120.0° |
| C20 | O1 | C21 | 113.7° | 114.0° |
| O1 | C20 | H15 | 109.4° | 109.5° |
| O1 | C20 | H14 | 109.4° | 109.5° |
| O1 | C21 | H21 | 109.5° | 109.5° |
| O1 | C21 | H17 | 109.4° | 109.5° |
| O1 | C21 | H16 | 109.4° | 109.5° |
| H21 | C21 | H17 | 109.5° | 109.5° |
| H21 | C21 | H16 | 109.4° | 109.5° |
| H17 | C21 | H16 | 109.5° | 109.4° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H12 | C19 | H11 | 109.5° | 109.5° |
| H13 | C19 | H11 | 109.5° | 109.5° |
| H15 | C20 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | N4 | C18 | H10 | 180.0° | 180.0° |
| C19 | N4 | C18 | O01 | 3.6° | 0.0° |
| C19 | N4 | C18 | C16 | 179.9° | 180.0° |
| N4 | C19 | H12 | H13 | 120.0° | 120.0° |
| N4 | C19 | H12 | H11 | 120.0° | 120.0° |
| N4 | C19 | H13 | H11 | 120.0° | 120.0° |
| N4 | C18 | O01 | C16 | 176.4° | 180.0° |
| N4 | C18 | C16 | C15 | 16.4° | 180.0° |
| N4 | C18 | C16 | S1 | 166.3° | 0.0° |
| C18 | N4 | C19 | H12 | 180.0° | 180.0° |
| C18 | N4 | C19 | H13 | 60.0° | 60.0° |
| C18 | N4 | C19 | H11 | 60.0° | 60.0° |
| O01 | C18 | C16 | C15 | 160.2° | 0.0° |
| O01 | C18 | C16 | S1 | 17.1° | 180.0° |
| O01 | C18 | N4 | H10 | 176.3° | 180.0° |
| C18 | C16 | C15 | S1 | 177.7° | 180.0° |
| C18 | C16 | C15 | C1 | 178.8° | 180.0° |
| C18 | C16 | S1 | C17 | 178.9° | 180.0° |
| C18 | C16 | C15 | H8 | 1.2° | 0.3° |
| C16 | C18 | N4 | H10 | 0.2° | 0.0° |
| C16 | C15 | C1 | H8 | 180.0° | 179.7° |
| C16 | C15 | C1 | N1 | 178.1° | 180.0° |
| C16 | C15 | C1 | C17 | 0.4° | 0.0° |
| C15 | C16 | S1 | C17 | 1.2° | 0.0° |
| C1 | C15 | C16 | S1 | 1.1° | 0.0° |
| C15 | C1 | N1 | N2 | 29.6° | 34.9° |
| C15 | C1 | N1 | C17 | 177.5° | 180.0° |
| C15 | C1 | N1 | C2 | 137.3° | 145.0° |
| C15 | C1 | C17 | S1 | 0.5° | 0.0° |
| C15 | C1 | C17 | H9 | 179.5° | 180.0° |
| C16 | S1 | C17 | C1 | 1.0° | 0.0° |
| S1 | C16 | C15 | H8 | 178.9° | 179.8° |
| C16 | S1 | C17 | H9 | 179.0° | 180.0° |
| N2 | C4 | C3 | H1 | 180.0° | 180.0° |
| C4 | N2 | N1 | C1 | 176.1° | 179.7° |
| C4 | N2 | N1 | C2 | 8.6° | 0.4° |
| N2 | C4 | C3 | C2 | 0.5° | 0.0° |
| N2 | C4 | C3 | C8 | 179.0° | 179.9° |
| N1 | N2 | C4 | C3 | 5.5° | 0.2° |
| N2 | N1 | C1 | C2 | 166.9° | 179.9° |
| N2 | N1 | C1 | C17 | 152.9° | 145.1° |
| N2 | N1 | C2 | C3 | 8.1° | 0.3° |
| N2 | N1 | C2 | C5 | 176.7° | 179.9° |
| N1 | N2 | C4 | H1 | 174.5° | 179.8° |
| C4 | C3 | C2 | N1 | 4.1° | 0.2° |
| C4 | C3 | C2 | C8 | 179.6° | 179.9° |
| C4 | C3 | C2 | C5 | 179.6° | 180.0° |
| C4 | C3 | C8 | C7 | 179.6° | 180.0° |
| C4 | C3 | C8 | H3 | 0.4° | 0.1° |
| N1 | C1 | C17 | S1 | 177.1° | 180.0° |
| C1 | N1 | C2 | C3 | 176.3° | 179.7° |
| C1 | N1 | C2 | C5 | 8.5° | 0.0° |
| N1 | C1 | C15 | H8 | 1.9° | 0.3° |
| N1 | C1 | C17 | H9 | 2.9° | 0.0° |
| C17 | C1 | N1 | C2 | 40.2° | 35.0° |
| C1 | C17 | S1 | H9 | 180.0° | 180.0° |
| C17 | C1 | C15 | H8 | 179.6° | 179.7° |
| N1 | C2 | C3 | C5 | 176.3° | 179.8° |
| N1 | C2 | C3 | C8 | 176.3° | 179.7° |
| N1 | C2 | C5 | C6 | 174.5° | 179.7° |
| N1 | C2 | C5 | H2 | 5.4° | 0.3° |
| C2 | C3 | C8 | C7 | 0.2° | 0.1° |
| C3 | C2 | C5 | C6 | 0.0° | 0.1° |
| C2 | C3 | C4 | H1 | 179.5° | 180.0° |
| C3 | C2 | C5 | H2 | 180.0° | 179.9° |
| C2 | C3 | C8 | H3 | 179.8° | 180.0° |
| C8 | C3 | C2 | C5 | 0.0° | 0.1° |
| C3 | C8 | C7 | H3 | 180.0° | 179.9° |
| C3 | C8 | C7 | C6 | 0.4° | 0.1° |
| C3 | C8 | C7 | N3 | 179.5° | 179.9° |
| C8 | C3 | C4 | H1 | 1.0° | 0.1° |
| C2 | C5 | C6 | H2 | 180.0° | 180.0° |
| C2 | C5 | C6 | C7 | 0.2° | 0.0° |
| C2 | C5 | C6 | C20 | 179.1° | 180.0° |
| C8 | C7 | C6 | C5 | 0.4° | 0.1° |
| C8 | C7 | C6 | N3 | 179.1° | 180.0° |
| C8 | C7 | C6 | C20 | 179.2° | 180.0° |
| C8 | C7 | N3 | C9 | 32.2° | 5.7° |
| C8 | C7 | N3 | H4 | 147.8° | 174.3° |
| C5 | C6 | C7 | C20 | 178.8° | 179.9° |
| C5 | C6 | C7 | N3 | 179.5° | 180.0° |
| C5 | C6 | C20 | O1 | 72.8° | 0.0° |
| C5 | C6 | C20 | H15 | 167.1° | 120.0° |
| C5 | C6 | C20 | H14 | 47.2° | 120.0° |
| F1 | C14 | C13 | C9 | 179.9° | 180.0° |
| F1 | C14 | C13 | C12 | 179.8° | 180.0° |
| F1 | C14 | C9 | N3 | 0.4° | 0.0° |
| F1 | C14 | C9 | C10 | 179.9° | 180.0° |
| F1 | C14 | C13 | H7 | 0.2° | 0.3° |
| C6 | C7 | N3 | C9 | 146.9° | 174.3° |
| C7 | C6 | C20 | O1 | 105.9° | 179.9° |
| C7 | C6 | C20 | H15 | 14.1° | 60.1° |
| C7 | C6 | C20 | H14 | 134.0° | 59.9° |
| C7 | C6 | C5 | H2 | 179.7° | 179.9° |
| C6 | C7 | C8 | H3 | 179.6° | 180.0° |
| C6 | C7 | N3 | H4 | 33.1° | 5.7° |
| N3 | C7 | C6 | C20 | 1.7° | 0.0° |
| C7 | N3 | C9 | C14 | 51.3° | 82.7° |
| C7 | N3 | C9 | H4 | 180.0° | 180.0° |
| C7 | N3 | C9 | C10 | 128.2° | 97.2° |
| N3 | C7 | C8 | H3 | 0.5° | 0.0° |
| C14 | C13 | C12 | H7 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C14 | C9 | N3 | 179.7° | 179.9° |
| C13 | C14 | C9 | C10 | 0.2° | 0.0° |
| C14 | C13 | C12 | H6 | 179.9° | 180.0° |
| C12 | C13 | C14 | C9 | 0.1° | 0.0° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C13 | C12 | C11 | H5 | 179.5° | 180.0° |
| C6 | C20 | O1 | H15 | 120.0° | 120.0° |
| C6 | C20 | O1 | H14 | 120.0° | 120.0° |
| C6 | C20 | O1 | C21 | 171.8° | 180.0° |
| C6 | C20 | H15 | H14 | 119.9° | 120.0° |
| C20 | C6 | C5 | H2 | 0.9° | 0.0° |
| C14 | C9 | N3 | C10 | 179.5° | 179.9° |
| C14 | C9 | C10 | C11 | 0.7° | 0.0° |
| C14 | C9 | C10 | CL1 | 179.8° | 180.0° |
| C9 | C14 | C13 | H7 | 179.9° | 179.7° |
| C14 | C9 | N3 | H4 | 128.7° | 97.2° |
| C12 | C11 | C10 | C9 | 0.8° | 0.0° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C12 | C11 | C10 | CL1 | 180.0° | 180.0° |
| C11 | C12 | C13 | H7 | 179.9° | 179.7° |
| N3 | C9 | C10 | C11 | 179.8° | 179.9° |
| N3 | C9 | C10 | CL1 | 0.7° | 0.1° |
| C9 | C10 | C11 | CL1 | 179.1° | 180.0° |
| C9 | C10 | C11 | H5 | 179.2° | 180.0° |
| C10 | C9 | N3 | H4 | 51.8° | 82.8° |
| C10 | C11 | C12 | H6 | 179.4° | 180.0° |
| CL1 | C10 | C11 | H5 | 0.0° | 0.0° |
| C20 | O1 | C21 | H21 | 180.0° | 180.0° |
| C20 | O1 | C21 | H17 | 60.0° | 59.9° |
| C20 | O1 | C21 | H16 | 60.0° | 60.0° |
| O1 | C20 | H15 | H14 | 119.9° | 120.0° |
| O1 | C21 | H21 | H17 | 120.0° | 120.0° |
| O1 | C21 | H21 | H16 | 120.0° | 120.0° |
| O1 | C21 | H17 | H16 | 120.0° | 120.0° |
| C21 | O1 | C20 | H15 | 68.2° | 60.0° |
| C21 | O1 | C20 | H14 | 51.8° | 60.0° |
| H7 | C13 | C12 | H6 | 0.1° | 0.3° |
| H21 | C21 | H17 | H16 | 120.0° | 120.0° |
| H5 | C11 | C12 | H6 | 0.6° | 0.0° |
| H12 | C19 | H13 | H11 | 120.0° | 120.0° |
| H12 | C19 | N4 | H10 | 0.0° | 0.0° |
| H13 | C19 | N4 | H10 | 120.1° | 120.0° |
| H11 | C19 | N4 | H10 | 120.0° | 120.0° |
