WQ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C20 | N2 | sing | 1.32Å | 1.36Å | Aromatic |
| N3 | C17 | sing | 1.33Å | 1.35Å | Aromatic |
| N2 | C19 | doub | 1.33Å | 1.35Å | Aromatic |
| C21 | N1 | sing | 1.47Å | 1.48Å | |
| C17 | N1 | sing | 1.37Å | 1.33Å | Aromatic |
| C17 | C16 | doub | 1.41Å | 1.47Å | Aromatic |
| C19 | C16 | sing | 1.40Å | 1.47Å | Aromatic |
| C19 | N4 | sing | 1.38Å | 1.35Å | |
| N1 | C18 | sing | 1.37Å | 1.34Å | Aromatic |
| C16 | C7 | sing | 1.47Å | 1.47Å | Aromatic |
| C18 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | C1 | sing | 1.48Å | 1.48Å | |
| C1 | C | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.47Å | Aromatic |
| C6 | C2 | sing | 1.51Å | 1.50Å | |
| C | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N | sing | 1.40Å | 1.35Å | |
| N | C8 | sing | 1.35Å | 1.33Å | |
| O | C8 | doub | 1.21Å | 1.22Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | O1 | sing | 1.43Å | 1.44Å | |
| C9 | C10 | sing | 1.51Å | 1.48Å | |
| C10 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| F1 | C23 | sing | 1.40Å | 1.33Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C23 | sing | 1.51Å | 1.51Å | |
| C23 | F | sing | 1.40Å | 1.31Å | |
| C23 | F2 | sing | 1.40Å | 1.33Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C20 | N3 | 117.8° | 118.7° |
| C22 | C20 | N2 | 119.4° | 118.6° |
| C20 | C22 | H18 | 109.5° | 109.5° |
| C20 | C22 | H19 | 109.5° | 109.5° |
| C20 | C22 | H20 | 109.5° | 109.4° |
| N3 | C20 | N2 | 122.8° | 122.7° |
| C20 | N3 | C17 | 120.6° | 120.7° |
| C20 | N2 | C19 | 122.4° | 121.0° |
| N3 | C17 | N1 | 132.8° | 134.1° |
| N3 | C17 | C16 | 119.2° | 118.5° |
| N2 | C19 | C16 | 117.1° | 118.3° |
| N2 | C19 | N4 | 122.1° | 120.8° |
| C21 | N1 | C17 | 124.5° | 124.9° |
| C21 | N1 | C18 | 124.8° | 124.8° |
| N1 | C21 | H15 | 109.5° | 109.5° |
| N1 | C21 | H16 | 109.5° | 109.5° |
| N1 | C21 | H17 | 109.5° | 109.5° |
| N1 | C17 | C16 | 108.1° | 107.4° |
| C17 | N1 | C18 | 110.7° | 110.3° |
| C17 | C16 | C19 | 117.9° | 118.8° |
| C17 | C16 | C7 | 104.7° | 106.2° |
| C16 | C19 | N4 | 120.8° | 120.8° |
| C19 | C16 | C7 | 137.4° | 135.0° |
| C19 | N4 | H21 | 109.5° | 120.0° |
| C19 | N4 | H22 | 109.4° | 120.0° |
| N1 | C18 | C7 | 111.7° | 109.6° |
| N1 | C18 | H14 | 124.2° | 125.2° |
| C16 | C7 | C18 | 104.9° | 106.5° |
| C16 | C7 | C1 | 132.7° | 126.7° |
| C18 | C7 | C1 | 122.4° | 126.8° |
| C7 | C18 | H14 | 124.1° | 125.2° |
| C7 | C1 | C | 121.7° | 120.0° |
| C7 | C1 | C2 | 119.5° | 120.1° |
| C | C1 | C2 | 118.7° | 119.9° |
| C1 | C | C5 | 120.2° | 119.9° |
| C1 | C | H10 | 119.9° | 120.0° |
| C1 | C2 | C6 | 120.9° | 120.0° |
| C1 | C2 | C3 | 119.3° | 120.0° |
| C6 | C2 | C3 | 119.8° | 120.0° |
| C2 | C6 | H11 | 109.5° | 109.5° |
| C2 | C6 | H12 | 109.4° | 109.4° |
| C2 | C6 | H13 | 109.5° | 109.5° |
| C | C5 | C4 | 120.5° | 120.1° |
| C | C5 | H9 | 119.8° | 120.0° |
| C5 | C | H10 | 119.9° | 120.1° |
| C2 | C3 | C4 | 121.0° | 120.0° |
| C2 | C3 | H1 | 119.5° | 120.0° |
| C5 | C4 | C3 | 120.3° | 120.1° |
| C5 | C4 | N | 126.4° | 119.9° |
| C4 | C5 | H9 | 119.7° | 120.0° |
| C3 | C4 | N | 113.3° | 119.9° |
| C4 | C3 | H1 | 119.5° | 120.0° |
| C4 | N | C8 | 127.2° | 120.0° |
| C4 | N | H8 | 116.4° | 120.0° |
| N | C8 | O | 125.3° | 120.0° |
| N | C8 | C9 | 113.1° | 120.0° |
| C8 | N | H8 | 116.4° | 120.0° |
| O | C8 | C9 | 121.5° | 120.0° |
| C8 | C9 | O1 | 108.3° | 109.5° |
| C8 | C9 | C10 | 114.6° | 109.4° |
| C8 | C9 | H6 | 107.9° | 109.5° |
| O1 | C9 | C10 | 108.8° | 109.5° |
| O1 | C9 | H6 | 108.9° | 109.5° |
| C9 | O1 | H7 | 109.5° | 114.0° |
| C9 | C10 | C15 | 118.9° | 120.0° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C10 | C9 | H6 | 108.3° | 109.5° |
| C15 | C10 | C11 | 120.3° | 120.0° |
| C10 | C15 | C14 | 119.7° | 120.0° |
| C10 | C15 | H5 | 120.2° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C10 | C11 | H2 | 119.9° | 120.0° |
| C15 | C14 | C13 | 120.0° | 120.0° |
| C15 | C14 | H4 | 120.0° | 120.0° |
| C14 | C15 | H5 | 120.1° | 120.0° |
| F1 | C23 | C12 | 111.2° | 109.5° |
| F1 | C23 | F | 105.4° | 109.4° |
| F1 | C23 | F2 | 113.5° | 109.5° |
| C11 | C12 | C13 | 119.2° | 120.0° |
| C11 | C12 | C23 | 120.6° | 120.0° |
| C12 | C11 | H2 | 119.9° | 120.0° |
| C14 | C13 | C12 | 120.7° | 120.0° |
| C14 | C13 | H3 | 119.7° | 120.0° |
| C13 | C14 | H4 | 120.0° | 120.0° |
| C13 | C12 | C23 | 120.2° | 120.0° |
| C12 | C13 | H3 | 119.7° | 120.0° |
| C12 | C23 | F | 110.9° | 109.5° |
| C12 | C23 | F2 | 108.3° | 109.5° |
| F | C23 | F2 | 107.6° | 109.5° |
| H11 | C6 | H12 | 109.4° | 109.4° |
| H11 | C6 | H13 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.4° | 109.5° |
| H15 | C21 | H17 | 109.5° | 109.5° |
| H16 | C21 | H17 | 109.5° | 109.4° |
| H18 | C22 | H19 | 109.5° | 109.5° |
| H18 | C22 | H20 | 109.4° | 109.5° |
| H19 | C22 | H20 | 109.5° | 109.5° |
| H21 | N4 | H22 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C20 | N3 | N2 | 179.7° | 180.0° |
| C22 | C20 | N3 | C17 | 179.9° | 180.0° |
| C22 | C20 | N2 | C19 | 179.7° | 179.9° |
| C20 | C22 | H18 | H19 | 120.0° | 120.0° |
| C20 | C22 | H18 | H20 | 120.0° | 119.9° |
| C20 | C22 | H19 | H20 | 120.0° | 119.9° |
| N3 | C20 | N2 | C19 | 0.0° | 0.1° |
| C20 | N3 | C17 | N1 | 179.8° | 180.0° |
| C20 | N3 | C17 | C16 | 0.4° | 0.2° |
| N3 | C20 | C22 | H18 | 0.0° | 90.0° |
| N3 | C20 | C22 | H19 | 120.0° | 149.9° |
| N3 | C20 | C22 | H20 | 120.0° | 30.0° |
| N2 | C20 | N3 | C17 | 0.3° | 0.0° |
| C20 | N2 | C19 | C16 | 0.3° | 0.3° |
| C20 | N2 | C19 | N4 | 179.8° | 180.0° |
| N2 | C20 | C22 | H18 | 179.8° | 90.0° |
| N2 | C20 | C22 | H19 | 59.7° | 30.1° |
| N2 | C20 | C22 | H20 | 60.3° | 150.0° |
| N3 | C17 | N1 | C21 | 0.2° | 0.0° |
| N3 | C17 | N1 | C16 | 179.8° | 179.8° |
| N3 | C17 | C16 | C19 | 0.1° | 0.5° |
| N3 | C17 | N1 | C18 | 180.0° | 179.9° |
| N3 | C17 | C16 | C7 | 179.6° | 179.8° |
| N2 | C19 | C16 | C17 | 0.3° | 0.6° |
| N2 | C19 | C16 | N4 | 179.5° | 179.7° |
| N2 | C19 | C16 | C7 | 179.8° | 179.6° |
| N2 | C19 | N4 | H21 | 0.0° | 0.1° |
| N2 | C19 | N4 | H22 | 120.0° | 179.9° |
| C21 | N1 | C17 | C18 | 179.9° | 180.0° |
| C21 | N1 | C17 | C16 | 179.7° | 179.8° |
| C21 | N1 | C18 | C7 | 179.3° | 180.0° |
| C21 | N1 | C18 | H14 | 0.7° | 0.1° |
| N1 | C21 | H15 | H16 | 120.0° | 120.0° |
| N1 | C21 | H15 | H17 | 120.0° | 120.0° |
| N1 | C21 | H16 | H17 | 120.0° | 120.0° |
| N1 | C17 | C16 | C19 | 179.9° | 179.7° |
| N1 | C17 | C16 | C7 | 0.2° | 0.4° |
| C17 | N1 | C18 | C7 | 0.6° | 0.1° |
| C17 | N1 | C18 | H14 | 179.4° | 180.0° |
| C17 | N1 | C21 | H15 | 180.0° | 90.0° |
| C17 | N1 | C21 | H16 | 60.0° | 30.0° |
| C17 | N1 | C21 | H17 | 60.0° | 150.0° |
| C17 | C16 | C19 | C7 | 179.6° | 179.1° |
| C17 | C16 | C19 | N4 | 179.7° | 179.8° |
| C16 | C17 | N1 | C18 | 0.2° | 0.3° |
| C17 | C16 | C7 | C18 | 0.6° | 0.3° |
| C17 | C16 | C7 | C1 | 177.8° | 179.9° |
| C19 | C16 | C7 | C18 | 179.8° | 179.5° |
| C19 | C16 | C7 | C1 | 2.6° | 0.8° |
| C16 | C19 | N4 | H21 | 179.4° | 179.8° |
| C16 | C19 | N4 | H22 | 60.6° | 0.3° |
| N4 | C19 | C16 | C7 | 0.7° | 0.7° |
| C19 | N4 | H21 | H22 | 120.0° | 180.0° |
| N1 | C18 | C7 | C16 | 0.7° | 0.2° |
| N1 | C18 | C7 | H14 | 180.0° | 179.9° |
| N1 | C18 | C7 | C1 | 178.3° | 179.9° |
| C18 | N1 | C21 | H15 | 0.1° | 90.1° |
| C18 | N1 | C21 | H16 | 119.8° | 150.0° |
| C18 | N1 | C21 | H17 | 120.1° | 30.0° |
| C16 | C7 | C18 | C1 | 177.6° | 179.7° |
| C16 | C7 | C1 | C | 59.4° | 115.3° |
| C16 | C7 | C1 | C2 | 125.5° | 65.0° |
| C16 | C7 | C18 | H14 | 179.3° | 179.8° |
| C18 | C7 | C1 | C | 117.4° | 65.0° |
| C18 | C7 | C1 | C2 | 57.6° | 114.7° |
| C7 | C1 | C | C2 | 175.1° | 179.7° |
| C7 | C1 | C2 | C6 | 3.9° | 0.3° |
| C7 | C1 | C | C5 | 177.3° | 179.7° |
| C7 | C1 | C2 | C3 | 177.1° | 179.7° |
| C7 | C1 | C | H10 | 2.8° | 0.2° |
| C1 | C7 | C18 | H14 | 1.7° | 0.0° |
| C | C1 | C2 | C6 | 179.2° | 180.0° |
| C1 | C | C5 | H10 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 1.9° | 0.0° |
| C1 | C | C5 | C4 | 1.3° | 0.1° |
| C1 | C | C5 | H9 | 178.7° | 180.0° |
| C1 | C2 | C6 | C3 | 178.9° | 180.0° |
| C2 | C1 | C | C5 | 2.1° | 0.1° |
| C1 | C2 | C3 | C4 | 0.8° | 0.1° |
| C1 | C2 | C3 | H1 | 179.2° | 180.0° |
| C2 | C1 | C | H10 | 177.9° | 180.0° |
| C1 | C2 | C6 | H11 | 90.6° | 90.0° |
| C1 | C2 | C6 | H12 | 149.5° | 150.0° |
| C1 | C2 | C6 | H13 | 29.5° | 30.0° |
| C6 | C2 | C3 | C4 | 179.8° | 179.9° |
| C6 | C2 | C3 | H1 | 0.2° | 0.0° |
| C2 | C6 | H11 | H12 | 120.0° | 119.9° |
| C2 | C6 | H11 | H13 | 120.0° | 120.0° |
| C2 | C6 | H12 | H13 | 120.0° | 120.0° |
| C | C5 | C4 | H9 | 180.0° | 179.9° |
| C | C5 | C4 | C3 | 0.2° | 0.1° |
| C | C5 | C4 | N | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | N | 179.8° | 180.0° |
| C3 | C2 | C6 | H11 | 90.5° | 90.0° |
| C3 | C2 | C6 | H12 | 29.5° | 30.0° |
| C3 | C2 | C6 | H13 | 149.5° | 150.0° |
| C5 | C4 | C3 | N | 179.8° | 179.9° |
| C5 | C4 | N | C8 | 4.2° | 146.6° |
| C5 | C4 | C3 | H1 | 179.9° | 180.0° |
| C5 | C4 | N | H8 | 175.8° | 33.5° |
| C4 | C5 | C | H10 | 178.7° | 180.0° |
| C3 | C4 | N | C8 | 176.0° | 33.3° |
| C3 | C4 | N | H8 | 4.0° | 146.6° |
| C3 | C4 | C5 | H9 | 179.8° | 180.0° |
| C4 | N | C8 | H8 | 180.0° | 179.9° |
| C4 | N | C8 | O | 9.3° | 5.4° |
| C4 | N | C8 | C9 | 166.7° | 174.7° |
| N | C4 | C3 | H1 | 0.2° | 0.1° |
| N | C4 | C5 | H9 | 0.0° | 0.1° |
| N | C8 | O | C9 | 175.6° | 179.9° |
| N | C8 | C9 | O1 | 21.1° | 175.0° |
| N | C8 | C9 | C10 | 100.5° | 65.1° |
| N | C8 | C9 | H6 | 138.8° | 54.9° |
| O | C8 | C9 | O1 | 155.0° | 5.0° |
| O | C8 | C9 | C10 | 83.4° | 115.0° |
| O | C8 | C9 | H6 | 37.3° | 125.0° |
| O | C8 | N | H8 | 170.7° | 174.7° |
| C8 | C9 | O1 | C10 | 125.1° | 120.0° |
| C8 | C9 | O1 | H6 | 117.1° | 120.0° |
| C8 | C9 | C10 | H6 | 120.5° | 120.0° |
| C8 | C9 | C10 | C15 | 65.3° | 85.0° |
| C8 | C9 | C10 | C11 | 116.1° | 94.2° |
| C8 | C9 | O1 | H7 | 180.0° | 60.0° |
| C9 | C8 | N | H8 | 13.3° | 5.2° |
| O1 | C9 | C10 | H6 | 118.2° | 120.0° |
| O1 | C9 | C10 | C15 | 173.4° | 35.0° |
| O1 | C9 | C10 | C11 | 5.2° | 145.9° |
| C9 | C10 | C15 | C11 | 178.6° | 179.2° |
| C9 | C10 | C15 | C14 | 179.2° | 180.0° |
| C9 | C10 | C11 | C12 | 179.5° | 179.7° |
| C9 | C10 | C11 | H2 | 0.4° | 0.3° |
| C9 | C10 | C15 | H5 | 0.8° | 0.5° |
| C10 | C9 | O1 | H7 | 54.9° | 60.0° |
| C10 | C15 | C14 | H5 | 180.0° | 179.5° |
| C15 | C10 | C11 | C12 | 0.9° | 0.5° |
| C10 | C15 | C14 | C13 | 0.2° | 0.5° |
| C15 | C10 | C11 | H2 | 179.0° | 179.5° |
| C10 | C15 | C14 | H4 | 179.7° | 179.4° |
| C15 | C10 | C9 | H6 | 55.2° | 155.0° |
| C11 | C10 | C15 | C14 | 0.6° | 0.8° |
| C10 | C11 | C12 | H2 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.9° | 0.0° |
| C10 | C11 | C12 | C23 | 179.7° | 179.7° |
| C11 | C10 | C15 | H5 | 179.4° | 179.7° |
| C11 | C10 | C9 | H6 | 123.4° | 25.8° |
| C15 | C14 | C13 | H4 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.2° | 0.1° |
| C15 | C14 | C13 | H3 | 179.8° | 180.0° |
| F1 | C23 | C12 | C11 | 77.2° | 60.3° |
| F1 | C23 | C12 | C13 | 103.5° | 120.0° |
| F1 | C23 | C12 | F | 117.0° | 120.0° |
| F1 | C23 | C12 | F2 | 125.3° | 120.0° |
| F1 | C23 | F | F2 | 121.4° | 120.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.3° |
| C11 | C12 | C13 | C23 | 179.4° | 179.7° |
| C11 | C12 | C23 | F | 39.8° | 179.7° |
| C11 | C12 | C23 | F2 | 157.6° | 59.7° |
| C11 | C12 | C13 | H3 | 179.5° | 179.8° |
| C14 | C13 | C12 | H3 | 180.0° | 179.9° |
| C14 | C13 | C12 | C23 | 179.9° | 180.0° |
| C13 | C14 | C15 | H5 | 179.8° | 180.0° |
| C13 | C12 | C23 | F | 139.6° | 0.0° |
| C13 | C12 | C23 | F2 | 21.8° | 119.9° |
| C13 | C12 | C11 | H2 | 179.1° | 179.9° |
| C12 | C13 | C14 | H4 | 179.8° | 180.0° |
| C12 | C23 | F | F2 | 118.2° | 120.0° |
| C23 | C12 | C11 | H2 | 0.3° | 0.2° |
| C23 | C12 | C13 | H3 | 0.1° | 0.1° |
| H3 | C13 | C14 | H4 | 0.2° | 0.1° |
| H4 | C14 | C15 | H5 | 0.3° | 0.1° |
| H6 | C9 | O1 | H7 | 62.9° | 180.0° |
| H9 | C5 | C | H10 | 1.3° | 0.1° |
| H11 | C6 | H12 | H13 | 120.0° | 120.0° |
| H15 | C21 | H16 | H17 | 120.0° | 120.0° |
| H18 | C22 | H19 | H20 | 120.0° | 120.0° |
