WHE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N4 | sing | 1.46Å | 1.47Å | |
| N4 | C18 | sing | 1.35Å | 1.46Å | |
| C18 | O1 | doub | 1.22Å | 1.20Å | |
| C18 | C16 | sing | 1.47Å | 1.53Å | |
| C15 | C16 | doub | 1.37Å | 1.34Å | Aromatic |
| C15 | C1 | sing | 1.38Å | 1.54Å | Aromatic |
| C16 | S1 | sing | 1.76Å | 1.81Å | Aromatic |
| N2 | C4 | doub | 1.30Å | 1.35Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.30Å | Aromatic |
| C4 | C3 | sing | 1.42Å | 1.49Å | Aromatic |
| C1 | N1 | sing | 1.41Å | 1.46Å | |
| C1 | C17 | doub | 1.34Å | 1.34Å | Aromatic |
| S1 | C17 | sing | 1.71Å | 1.81Å | Aromatic |
| N1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.41Å | Aromatic |
| F1 | C14 | sing | 1.35Å | 1.37Å | |
| C7 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | N3 | sing | 1.40Å | 1.47Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C20 | sing | 1.51Å | 1.56Å | |
| C14 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | N3 | sing | 1.40Å | 1.47Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | CL1 | sing | 1.74Å | 1.78Å | |
| C21 | N5 | sing | 1.48Å | 1.29Å | |
| C21 | C22 | sing | 1.54Å | 1.54Å | |
| C20 | N5 | sing | 1.47Å | 1.31Å | |
| N5 | C23 | sing | 1.48Å | 1.30Å | |
| C22 | C23 | sing | 1.54Å | 1.54Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N4 | C18 | 119.9° | 120.1° |
| C19 | N4 | H10 | 120.1° | 120.0° |
| N4 | C19 | H13 | 109.5° | 109.4° |
| N4 | C19 | H11 | 109.4° | 109.5° |
| N4 | C19 | H12 | 109.5° | 109.5° |
| N4 | C18 | O1 | 122.5° | 120.0° |
| N4 | C18 | C16 | 119.0° | 120.0° |
| C18 | N4 | H10 | 120.0° | 120.0° |
| O1 | C18 | C16 | 118.5° | 120.0° |
| C18 | C16 | C15 | 126.4° | 125.4° |
| C18 | C16 | S1 | 121.6° | 125.4° |
| C16 | C15 | C1 | 110.5° | 113.3° |
| C15 | C16 | S1 | 111.6° | 109.2° |
| C16 | C15 | H8 | 124.7° | 123.4° |
| C15 | C1 | N1 | 124.0° | 122.5° |
| C15 | C1 | C17 | 109.9° | 114.9° |
| C1 | C15 | H8 | 124.8° | 123.3° |
| C16 | S1 | C17 | 89.3° | 91.7° |
| C4 | N2 | N1 | 106.9° | 109.8° |
| N2 | C4 | C3 | 108.1° | 108.7° |
| N2 | C4 | H1 | 125.9° | 125.6° |
| N2 | N1 | C1 | 122.3° | 126.0° |
| N2 | N1 | C2 | 116.1° | 108.0° |
| C4 | C3 | C2 | 105.0° | 106.9° |
| C4 | C3 | C8 | 135.0° | 133.5° |
| C3 | C4 | H1 | 126.0° | 125.7° |
| N1 | C1 | C17 | 121.1° | 122.6° |
| C1 | N1 | C2 | 121.6° | 125.9° |
| C1 | C17 | S1 | 112.1° | 111.0° |
| C1 | C17 | H9 | 123.9° | 124.5° |
| S1 | C17 | H9 | 123.9° | 124.5° |
| N1 | C2 | C3 | 103.9° | 106.5° |
| N1 | C2 | C5 | 135.6° | 133.7° |
| C2 | C3 | C8 | 120.0° | 119.6° |
| C3 | C2 | C5 | 120.5° | 119.8° |
| C3 | C8 | C7 | 119.3° | 119.4° |
| C3 | C8 | H3 | 120.3° | 120.3° |
| C2 | C5 | C6 | 120.3° | 120.1° |
| C2 | C5 | H2 | 119.9° | 119.9° |
| C8 | C7 | C6 | 120.5° | 120.4° |
| C8 | C7 | N3 | 117.6° | 119.8° |
| C7 | C8 | H3 | 120.4° | 120.3° |
| C5 | C6 | C7 | 119.1° | 120.6° |
| C5 | C6 | C20 | 120.6° | 119.7° |
| C6 | C5 | H2 | 119.8° | 119.9° |
| F1 | C14 | C13 | 120.1° | 120.0° |
| F1 | C14 | C9 | 121.1° | 120.0° |
| C6 | C7 | N3 | 121.8° | 119.8° |
| C7 | C6 | C20 | 120.3° | 119.7° |
| C7 | N3 | C9 | 118.3° | 120.0° |
| C7 | N3 | H4 | 120.8° | 120.0° |
| C14 | C13 | C12 | 121.3° | 120.1° |
| C13 | C14 | C9 | 118.9° | 119.9° |
| C14 | C13 | H7 | 119.3° | 120.0° |
| C13 | C12 | C11 | 119.9° | 120.2° |
| C12 | C13 | H7 | 119.3° | 119.9° |
| C13 | C12 | H6 | 120.0° | 119.9° |
| C6 | C20 | N5 | 113.8° | 109.5° |
| C6 | C20 | H14 | 108.4° | 109.5° |
| C6 | C20 | H15 | 108.4° | 109.4° |
| C14 | C9 | N3 | 119.8° | 120.1° |
| C14 | C9 | C10 | 119.7° | 119.8° |
| C12 | C11 | C10 | 118.6° | 120.1° |
| C12 | C11 | H5 | 120.7° | 120.0° |
| C11 | C12 | H6 | 120.1° | 119.9° |
| N3 | C9 | C10 | 120.6° | 120.0° |
| C9 | N3 | H4 | 120.9° | 120.0° |
| C9 | C10 | C11 | 121.6° | 119.9° |
| C9 | C10 | CL1 | 119.1° | 120.0° |
| C11 | C10 | CL1 | 119.3° | 120.1° |
| C10 | C11 | H5 | 120.7° | 119.9° |
| N5 | C21 | C22 | 87.5° | 86.2° |
| C21 | N5 | C20 | 111.3° | 111.0° |
| C21 | N5 | C23 | 102.5° | 90.7° |
| N5 | C21 | H16 | 114.7° | 113.8° |
| N5 | C21 | H17 | 114.7° | 113.8° |
| C21 | C22 | C23 | 82.4° | 86.3° |
| C21 | C22 | H18 | 115.7° | 113.7° |
| C21 | C22 | H19 | 115.7° | 113.8° |
| C22 | C21 | H16 | 114.6° | 113.7° |
| C22 | C21 | H17 | 114.6° | 113.8° |
| C20 | N5 | C23 | 109.5° | 111.0° |
| N5 | C20 | H14 | 108.4° | 109.5° |
| N5 | C20 | H15 | 108.4° | 109.4° |
| N5 | C23 | C22 | 87.0° | 86.2° |
| N5 | C23 | H20 | 114.8° | 113.8° |
| N5 | C23 | H21 | 114.8° | 113.8° |
| C23 | C22 | H18 | 115.8° | 113.8° |
| C23 | C22 | H19 | 115.8° | 113.7° |
| C22 | C23 | H20 | 114.7° | 113.8° |
| C22 | C23 | H21 | 114.8° | 113.8° |
| H14 | C20 | H15 | 109.5° | 109.5° |
| H18 | C22 | H19 | 109.5° | 112.9° |
| H20 | C23 | H21 | 109.5° | 112.9° |
| H13 | C19 | H11 | 109.5° | 109.5° |
| H13 | C19 | H12 | 109.4° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H16 | C21 | H17 | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | N4 | C18 | H10 | 180.0° | 179.9° |
| C19 | N4 | C18 | O1 | 0.4° | 0.1° |
| C19 | N4 | C18 | C16 | 180.0° | 180.0° |
| N4 | C19 | H13 | H11 | 120.0° | 120.0° |
| N4 | C19 | H13 | H12 | 120.0° | 120.1° |
| N4 | C19 | H11 | H12 | 120.0° | 120.0° |
| N4 | C18 | O1 | C16 | 179.6° | 180.0° |
| N4 | C18 | C16 | C15 | 16.9° | 180.0° |
| N4 | C18 | C16 | S1 | 170.9° | 0.0° |
| C18 | N4 | C19 | H13 | 180.0° | 60.0° |
| C18 | N4 | C19 | H11 | 60.0° | 59.9° |
| C18 | N4 | C19 | H12 | 60.0° | 179.9° |
| O1 | C18 | C16 | C15 | 163.5° | 0.0° |
| O1 | C18 | C16 | S1 | 8.8° | 180.0° |
| O1 | C18 | N4 | H10 | 179.6° | 180.0° |
| C18 | C16 | C15 | S1 | 172.9° | 180.0° |
| C18 | C16 | C15 | C1 | 150.4° | 180.0° |
| C18 | C16 | S1 | C17 | 163.4° | 179.8° |
| C16 | C18 | N4 | H10 | 0.0° | 0.1° |
| C18 | C16 | C15 | H8 | 29.6° | 0.1° |
| C16 | C15 | C1 | H8 | 180.0° | 179.9° |
| C16 | C15 | C1 | N1 | 176.6° | 180.0° |
| C16 | C15 | C1 | C17 | 28.5° | 0.3° |
| C15 | C16 | S1 | C17 | 9.9° | 0.2° |
| C1 | C15 | C16 | S1 | 22.6° | 0.0° |
| C15 | C1 | N1 | N2 | 15.1° | 34.9° |
| C15 | C1 | N1 | C17 | 152.3° | 179.7° |
| C15 | C1 | C17 | S1 | 20.5° | 0.5° |
| C15 | C1 | N1 | C2 | 166.8° | 145.3° |
| C15 | C1 | C17 | H9 | 159.5° | 179.7° |
| C16 | S1 | C17 | C1 | 7.4° | 0.4° |
| S1 | C16 | C15 | H8 | 157.5° | 179.9° |
| C16 | S1 | C17 | H9 | 172.6° | 179.8° |
| N2 | C4 | C3 | H1 | 180.0° | 180.0° |
| C4 | N2 | N1 | C1 | 178.1° | 179.8° |
| C4 | N2 | N1 | C2 | 0.2° | 0.4° |
| N2 | C4 | C3 | C2 | 0.9° | 0.0° |
| N2 | C4 | C3 | C8 | 178.9° | 179.9° |
| N1 | N2 | C4 | C3 | 0.6° | 0.3° |
| N2 | N1 | C1 | C2 | 178.2° | 179.8° |
| N2 | N1 | C1 | C17 | 137.2° | 144.8° |
| N2 | N1 | C2 | C3 | 0.4° | 0.4° |
| N2 | N1 | C2 | C5 | 179.2° | 179.9° |
| N1 | N2 | C4 | H1 | 179.3° | 179.7° |
| C4 | C3 | C2 | N1 | 0.7° | 0.2° |
| C4 | C3 | C2 | C8 | 179.8° | 179.9° |
| C4 | C3 | C2 | C5 | 179.8° | 180.0° |
| C4 | C3 | C8 | C7 | 177.9° | 180.0° |
| C4 | C3 | C8 | H3 | 2.1° | 0.1° |
| N1 | C1 | C17 | S1 | 176.3° | 179.8° |
| C1 | N1 | C2 | C3 | 178.7° | 179.8° |
| C1 | N1 | C2 | C5 | 2.5° | 0.1° |
| N1 | C1 | C15 | H8 | 3.3° | 0.0° |
| N1 | C1 | C17 | H9 | 3.7° | 0.0° |
| C1 | C17 | S1 | H9 | 180.0° | 179.8° |
| C17 | C1 | N1 | C2 | 40.9° | 35.0° |
| C17 | C1 | C15 | H8 | 151.6° | 179.8° |
| N1 | C2 | C3 | C5 | 179.0° | 179.8° |
| N1 | C2 | C3 | C8 | 179.1° | 179.7° |
| N1 | C2 | C5 | C6 | 180.0° | 179.7° |
| N1 | C2 | C5 | H2 | 0.0° | 0.3° |
| C2 | C3 | C8 | C7 | 1.8° | 0.1° |
| C3 | C2 | C5 | C6 | 1.4° | 0.0° |
| C3 | C2 | C5 | H2 | 178.6° | 180.0° |
| C2 | C3 | C8 | H3 | 178.2° | 180.0° |
| C2 | C3 | C4 | H1 | 179.1° | 180.0° |
| C8 | C3 | C2 | C5 | 0.1° | 0.1° |
| C3 | C8 | C7 | H3 | 180.0° | 179.9° |
| C3 | C8 | C7 | C6 | 4.9° | 0.0° |
| C3 | C8 | C7 | N3 | 177.9° | 180.0° |
| C8 | C3 | C4 | H1 | 1.1° | 0.1° |
| C2 | C5 | C6 | H2 | 180.0° | 180.0° |
| C2 | C5 | C6 | C7 | 4.4° | 0.0° |
| C2 | C5 | C6 | C20 | 175.8° | 180.0° |
| C8 | C7 | C6 | C5 | 6.2° | 0.0° |
| C8 | C7 | C6 | N3 | 177.0° | 180.0° |
| C8 | C7 | C6 | C20 | 174.0° | 180.0° |
| C8 | C7 | N3 | C9 | 34.8° | 106.0° |
| C8 | C7 | N3 | H4 | 145.2° | 73.9° |
| C5 | C6 | C7 | C20 | 179.8° | 180.0° |
| C5 | C6 | C7 | N3 | 176.8° | 180.0° |
| C5 | C6 | C20 | N5 | 95.8° | 100.0° |
| C5 | C6 | C20 | H14 | 143.6° | 20.0° |
| C5 | C6 | C20 | H15 | 24.9° | 140.1° |
| F1 | C14 | C13 | C9 | 179.5° | 179.3° |
| F1 | C14 | C13 | C12 | 178.7° | 179.9° |
| F1 | C14 | C9 | N3 | 1.5° | 0.7° |
| F1 | C14 | C9 | C10 | 179.3° | 179.8° |
| F1 | C14 | C13 | H7 | 1.3° | 0.7° |
| C6 | C7 | N3 | C9 | 148.1° | 74.0° |
| C7 | C6 | C20 | N5 | 84.5° | 79.9° |
| C7 | C6 | C5 | H2 | 175.6° | 180.0° |
| C6 | C7 | C8 | H3 | 175.1° | 180.0° |
| C7 | C6 | C20 | H14 | 36.1° | 160.1° |
| C7 | C6 | C20 | H15 | 154.9° | 40.0° |
| C6 | C7 | N3 | H4 | 31.9° | 106.1° |
| N3 | C7 | C6 | C20 | 3.0° | 0.0° |
| C7 | N3 | C9 | C14 | 51.0° | 17.9° |
| C7 | N3 | C9 | H4 | 180.0° | 179.9° |
| C7 | N3 | C9 | C10 | 128.2° | 161.6° |
| N3 | C7 | C8 | H3 | 2.1° | 0.1° |
| C14 | C13 | C12 | H7 | 180.0° | 179.2° |
| C14 | C13 | C12 | C11 | 0.7° | 0.5° |
| C13 | C14 | C9 | N3 | 179.1° | 180.0° |
| C13 | C14 | C9 | C10 | 0.2° | 0.5° |
| C14 | C13 | C12 | H6 | 179.3° | 179.5° |
| C12 | C13 | C14 | C9 | 0.8° | 0.7° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C13 | C12 | C11 | H5 | 180.0° | 179.7° |
| C6 | C20 | N5 | C21 | 62.8° | 170.0° |
| C6 | C20 | N5 | H14 | 120.6° | 120.0° |
| C6 | C20 | N5 | H15 | 120.6° | 119.9° |
| C6 | C20 | N5 | C23 | 175.4° | 90.7° |
| C20 | C6 | C5 | H2 | 4.2° | 0.0° |
| C6 | C20 | H14 | H15 | 118.0° | 120.0° |
| C14 | C9 | N3 | C10 | 179.2° | 179.5° |
| C14 | C9 | C10 | C11 | 0.5° | 0.0° |
| C14 | C9 | C10 | CL1 | 179.1° | 180.0° |
| C9 | C14 | C13 | H7 | 179.2° | 180.0° |
| C14 | C9 | N3 | H4 | 129.0° | 162.0° |
| C12 | C11 | C10 | C9 | 0.6° | 0.2° |
| C12 | C11 | C10 | H5 | 180.0° | 179.7° |
| C12 | C11 | C10 | CL1 | 179.0° | 179.7° |
| C11 | C12 | C13 | H7 | 179.3° | 179.7° |
| N3 | C9 | C10 | C11 | 179.8° | 179.5° |
| N3 | C9 | C10 | CL1 | 0.1° | 0.5° |
| C9 | C10 | C11 | CL1 | 179.6° | 180.0° |
| C9 | C10 | C11 | H5 | 179.4° | 179.9° |
| C10 | C9 | N3 | H4 | 51.8° | 18.5° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| CL1 | C10 | C11 | H5 | 1.0° | 0.1° |
| N5 | C21 | C22 | H16 | 116.1° | 114.3° |
| N5 | C21 | C22 | H17 | 116.1° | 114.3° |
| C21 | N5 | C20 | C23 | 112.6° | 99.3° |
| N5 | C21 | C22 | C23 | 5.2° | 23.7° |
| C21 | N5 | C20 | H14 | 176.6° | 70.0° |
| C21 | N5 | C20 | H15 | 57.9° | 50.1° |
| N5 | C21 | C22 | H18 | 120.2° | 90.7° |
| N5 | C21 | C22 | H19 | 109.8° | 138.1° |
| C21 | N5 | C23 | H20 | 122.2° | 89.7° |
| C21 | N5 | C23 | H21 | 109.7° | 139.0° |
| N5 | C21 | H16 | H17 | 130.5° | 131.7° |
| C22 | C21 | N5 | C20 | 123.2° | 137.6° |
| C21 | C22 | C23 | H18 | 115.0° | 114.4° |
| C21 | C22 | C23 | H19 | 114.9° | 114.4° |
| C21 | C22 | H18 | H19 | 133.0° | 131.7° |
| C21 | C22 | C23 | H20 | 121.1° | 90.6° |
| C21 | C22 | C23 | H21 | 110.8° | 138.1° |
| C22 | C21 | H16 | H17 | 130.4° | 131.7° |
| C20 | N5 | C23 | C22 | 124.5° | 137.6° |
| N5 | C20 | H14 | H15 | 118.0° | 120.0° |
| C20 | N5 | C23 | H20 | 119.6° | 23.2° |
| C20 | N5 | C23 | H21 | 8.5° | 108.1° |
| C20 | N5 | C21 | H16 | 7.2° | 108.1° |
| C20 | N5 | C21 | H17 | 120.7° | 23.2° |
| N5 | C23 | C22 | H20 | 116.0° | 114.3° |
| N5 | C23 | C22 | H21 | 116.0° | 114.4° |
| C23 | N5 | C20 | H14 | 64.0° | 29.3° |
| C23 | N5 | C20 | H15 | 54.8° | 149.4° |
| N5 | C23 | C22 | H18 | 120.1° | 90.6° |
| N5 | C23 | C22 | H19 | 109.8° | 138.2° |
| N5 | C23 | H20 | H21 | 130.7° | 131.7° |
| C23 | N5 | C21 | H16 | 109.8° | 139.0° |
| C23 | N5 | C21 | H17 | 122.3° | 89.7° |
| C23 | C22 | H18 | H19 | 133.0° | 131.6° |
| C22 | C23 | H20 | H21 | 130.7° | 131.7° |
| C23 | C22 | C21 | H16 | 110.9° | 138.1° |
| C23 | C22 | C21 | H17 | 121.3° | 90.6° |
| H10 | N4 | C19 | H13 | 0.0° | 120.1° |
| H10 | N4 | C19 | H11 | 120.0° | 120.0° |
| H10 | N4 | C19 | H12 | 120.0° | 0.0° |
| H5 | C11 | C12 | H6 | 0.0° | 0.3° |
| H7 | C13 | C12 | H6 | 0.7° | 0.3° |
| H18 | C22 | C23 | H20 | 123.9° | 155.0° |
| H18 | C22 | C23 | H21 | 4.2° | 23.8° |
| H18 | C22 | C21 | H16 | 4.1° | 23.7° |
| H18 | C22 | C21 | H17 | 123.7° | 155.0° |
| H19 | C22 | C23 | H20 | 6.2° | 23.8° |
| H19 | C22 | C23 | H21 | 134.3° | 107.5° |
| H19 | C22 | C21 | H16 | 134.2° | 107.6° |
| H19 | C22 | C21 | H17 | 6.3° | 23.8° |
| H13 | C19 | H11 | H12 | 120.0° | 120.0° |
