TXV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C23 | sing | 1.74Å | 1.73Å | |
| C24 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C20 | doub | 1.33Å | 1.33Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
| C20 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C18 | sing | 1.47Å | 1.45Å | Aromatic |
| N2 | C19 | sing | 1.36Å | 1.36Å | Aromatic |
| C18 | C19 | doub | 1.37Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.47Å | 1.45Å | |
| O1 | C17 | doub | 1.22Å | 1.25Å | |
| C17 | C15 | sing | 1.48Å | 1.51Å | |
| F | C16 | sing | 1.35Å | 1.35Å | |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| F1 | C14 | sing | 1.35Å | 1.35Å | |
| C16 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| N | C3 | trip | 1.14Å | 1.14Å | |
| C14 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| O | C10 | doub | 1.22Å | 1.22Å | |
| C11 | N1 | sing | 1.40Å | 1.43Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C1 | sing | 1.47Å | 1.48Å | |
| C10 | N1 | sing | 1.35Å | 1.34Å | |
| C10 | C8 | sing | 1.48Å | 1.50Å | |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.51Å | 1.54Å | |
| C1 | C | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C23 | C24 | 119.6° | 120.3° |
| CL | C23 | C22 | 119.2° | 120.3° |
| C23 | C24 | N3 | 123.0° | 121.5° |
| C24 | C23 | C22 | 121.3° | 119.3° |
| C23 | C24 | H16 | 118.5° | 119.3° |
| C24 | N3 | C20 | 115.4° | 121.7° |
| N3 | C24 | H16 | 118.5° | 119.2° |
| C23 | C22 | C21 | 116.9° | 118.0° |
| C23 | C22 | H15 | 121.6° | 121.0° |
| N3 | C20 | C21 | 126.1° | 119.8° |
| N3 | C20 | N2 | 125.6° | 132.9° |
| C22 | C21 | C20 | 117.2° | 119.6° |
| C22 | C21 | C18 | 136.3° | 134.3° |
| C21 | C22 | H15 | 121.5° | 121.0° |
| C21 | C20 | N2 | 108.3° | 107.3° |
| C20 | C21 | C18 | 106.4° | 106.1° |
| C20 | N2 | C19 | 109.3° | 110.6° |
| C20 | N2 | H3 | 125.4° | 124.7° |
| C21 | C18 | C19 | 105.9° | 106.3° |
| C21 | C18 | C17 | 128.1° | 126.8° |
| N2 | C19 | C18 | 110.1° | 109.7° |
| C19 | N2 | H3 | 125.3° | 124.7° |
| N2 | C19 | H17 | 124.9° | 125.1° |
| C19 | C18 | C17 | 126.0° | 126.8° |
| C18 | C19 | H17 | 125.0° | 125.2° |
| C18 | C17 | O1 | 122.5° | 120.0° |
| C18 | C17 | C15 | 116.3° | 120.0° |
| O1 | C17 | C15 | 121.2° | 120.0° |
| C17 | C15 | C16 | 121.5° | 120.2° |
| C17 | C15 | C14 | 122.4° | 120.2° |
| F | C16 | C15 | 117.9° | 120.1° |
| F | C16 | C11 | 120.0° | 120.1° |
| C16 | C15 | C14 | 116.1° | 119.7° |
| C15 | C16 | C11 | 122.0° | 119.7° |
| C15 | C14 | F1 | 118.0° | 120.0° |
| C15 | C14 | C13 | 123.7° | 120.0° |
| F1 | C14 | C13 | 118.3° | 120.0° |
| C16 | C11 | N1 | 123.8° | 120.0° |
| C16 | C11 | C12 | 118.9° | 120.1° |
| N | C3 | C1 | 176.8° | 180.0° |
| C14 | C13 | C12 | 119.1° | 120.2° |
| C14 | C13 | H10 | 120.5° | 119.9° |
| O | C10 | N1 | 120.4° | 120.0° |
| O | C10 | C8 | 119.5° | 120.0° |
| N1 | C11 | C12 | 117.2° | 120.0° |
| C11 | N1 | C10 | 132.0° | 120.0° |
| C11 | N1 | H1 | 114.0° | 120.0° |
| C11 | C12 | C13 | 119.9° | 120.3° |
| C11 | C12 | H11 | 120.0° | 119.8° |
| C3 | C1 | C4 | 110.3° | 109.4° |
| C3 | C1 | C | 106.0° | 109.5° |
| C3 | C1 | C2 | 107.4° | 109.5° |
| N1 | C10 | C8 | 117.5° | 120.0° |
| C10 | N1 | H1 | 114.0° | 120.0° |
| C10 | C8 | C9 | 117.8° | 120.1° |
| C10 | C8 | C7 | 123.0° | 120.1° |
| C12 | C13 | H10 | 120.5° | 119.9° |
| C13 | C12 | H11 | 120.1° | 119.8° |
| C8 | C9 | C4 | 121.1° | 119.9° |
| C9 | C8 | C7 | 119.1° | 119.7° |
| C8 | C9 | H4 | 119.4° | 120.0° |
| C9 | C4 | C1 | 120.8° | 119.9° |
| C9 | C4 | C5 | 118.5° | 120.1° |
| C4 | C9 | H4 | 119.4° | 120.1° |
| C8 | C7 | C6 | 120.1° | 119.8° |
| C8 | C7 | H2 | 120.0° | 120.1° |
| C4 | C1 | C | 112.1° | 109.5° |
| C4 | C1 | C2 | 111.9° | 109.5° |
| C1 | C4 | C5 | 120.6° | 119.9° |
| C | C1 | C2 | 108.8° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.4° |
| C1 | C2 | H7 | 109.5° | 109.5° |
| C1 | C2 | H8 | 109.5° | 109.4° |
| C1 | C2 | H9 | 109.5° | 109.5° |
| C4 | C5 | C6 | 120.8° | 120.3° |
| C4 | C5 | H5 | 119.6° | 119.8° |
| C7 | C6 | C5 | 120.3° | 120.2° |
| C6 | C7 | H2 | 120.0° | 120.1° |
| C7 | C6 | H6 | 119.9° | 119.9° |
| C6 | C5 | H5 | 119.6° | 119.9° |
| C5 | C6 | H6 | 119.9° | 119.9° |
| H7 | C2 | H8 | 109.5° | 109.4° |
| H7 | C2 | H9 | 109.5° | 109.5° |
| H8 | C2 | H9 | 109.4° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.5° | 109.4° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C23 | C24 | C22 | 178.9° | 179.3° |
| CL | C23 | C24 | N3 | 176.2° | 180.0° |
| CL | C23 | C22 | C21 | 177.9° | 180.0° |
| CL | C23 | C22 | H15 | 2.2° | 0.0° |
| CL | C23 | C24 | H16 | 3.8° | 0.6° |
| C23 | C24 | N3 | H16 | 180.0° | 179.4° |
| C23 | C24 | N3 | C20 | 2.4° | 0.3° |
| C24 | C23 | C22 | C21 | 1.0° | 0.6° |
| C24 | C23 | C22 | H15 | 178.9° | 179.4° |
| N3 | C24 | C23 | C22 | 2.7° | 0.6° |
| C24 | N3 | C20 | C21 | 0.6° | 0.0° |
| C24 | N3 | C20 | N2 | 179.4° | 180.0° |
| C23 | C22 | C21 | H15 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.6° | 0.4° |
| C23 | C22 | C21 | C18 | 178.6° | 180.0° |
| C22 | C23 | C24 | H16 | 177.3° | 180.0° |
| N3 | C20 | C21 | C22 | 0.9° | 0.0° |
| N3 | C20 | C21 | N2 | 179.9° | 180.0° |
| N3 | C20 | C21 | C18 | 178.6° | 179.8° |
| N3 | C20 | N2 | C19 | 178.9° | 179.9° |
| N3 | C20 | N2 | H3 | 1.0° | 0.2° |
| C20 | N3 | C24 | H16 | 177.6° | 179.7° |
| C22 | C21 | C20 | C18 | 179.5° | 179.7° |
| C22 | C21 | C20 | N2 | 179.1° | 180.0° |
| C22 | C21 | C18 | C19 | 179.4° | 180.0° |
| C22 | C21 | C18 | C17 | 0.3° | 0.3° |
| C21 | C20 | N2 | C19 | 1.0° | 0.1° |
| C20 | C21 | C18 | C19 | 1.2° | 0.4° |
| C20 | C21 | C18 | C17 | 179.1° | 180.0° |
| C21 | C20 | N2 | H3 | 179.0° | 179.8° |
| C20 | C21 | C22 | H15 | 179.4° | 179.7° |
| N2 | C20 | C21 | C18 | 1.4° | 0.3° |
| C20 | N2 | C19 | H3 | 180.0° | 179.8° |
| C20 | N2 | C19 | C18 | 0.2° | 0.2° |
| C20 | N2 | C19 | H17 | 179.8° | 179.7° |
| C21 | C18 | C19 | N2 | 0.6° | 0.3° |
| C21 | C18 | C19 | C17 | 179.7° | 179.6° |
| C21 | C18 | C17 | O1 | 7.2° | 5.5° |
| C21 | C18 | C17 | C15 | 175.0° | 174.5° |
| C18 | C21 | C22 | H15 | 1.3° | 0.0° |
| C21 | C18 | C19 | H17 | 179.3° | 179.6° |
| N2 | C19 | C18 | H17 | 180.0° | 179.9° |
| N2 | C19 | C18 | C17 | 179.6° | 180.0° |
| C19 | C18 | C17 | O1 | 172.5° | 175.0° |
| C19 | C18 | C17 | C15 | 5.4° | 5.0° |
| C18 | C19 | N2 | H3 | 179.8° | 180.0° |
| C18 | C17 | O1 | C15 | 177.7° | 180.0° |
| C18 | C17 | C15 | C16 | 112.3° | 85.0° |
| C18 | C17 | C15 | C14 | 65.0° | 94.9° |
| C17 | C18 | C19 | H17 | 0.4° | 0.0° |
| O1 | C17 | C15 | C16 | 65.6° | 95.0° |
| O1 | C17 | C15 | C14 | 117.1° | 85.1° |
| C17 | C15 | C16 | F | 7.4° | 0.0° |
| C17 | C15 | C16 | C14 | 177.5° | 179.9° |
| C17 | C15 | C14 | F1 | 0.8° | 0.0° |
| C17 | C15 | C16 | C11 | 176.7° | 180.0° |
| C17 | C15 | C14 | C13 | 179.7° | 179.7° |
| F | C16 | C15 | C11 | 175.9° | 180.0° |
| F | C16 | C15 | C14 | 175.1° | 179.9° |
| F | C16 | C11 | N1 | 5.5° | 0.0° |
| F | C16 | C11 | C12 | 170.6° | 179.8° |
| C16 | C15 | C14 | F1 | 178.2° | 180.0° |
| C16 | C15 | C14 | C13 | 2.2° | 0.4° |
| C15 | C16 | C11 | N1 | 178.6° | 180.0° |
| C15 | C16 | C11 | C12 | 5.3° | 0.2° |
| C15 | C14 | F1 | C13 | 179.5° | 179.6° |
| C14 | C15 | C16 | C11 | 0.9° | 0.1° |
| C15 | C14 | C13 | C12 | 0.8° | 0.4° |
| C15 | C14 | C13 | H10 | 179.2° | 179.7° |
| F1 | C14 | C13 | C12 | 179.7° | 180.0° |
| F1 | C14 | C13 | H10 | 0.3° | 0.1° |
| C16 | C11 | N1 | C12 | 176.2° | 179.8° |
| C16 | C11 | N1 | C10 | 32.8° | 145.5° |
| C16 | C11 | C12 | C13 | 6.7° | 0.2° |
| C16 | C11 | N1 | H1 | 147.2° | 34.6° |
| C16 | C11 | C12 | H11 | 173.3° | 179.7° |
| N | C3 | C1 | C4 | 169.2° | 164.8° |
| N | C3 | C1 | C | 47.6° | 44.9° |
| N | C3 | C1 | C2 | 68.5° | 75.2° |
| C14 | C13 | C12 | C11 | 3.8° | 0.1° |
| C14 | C13 | C12 | H10 | 180.0° | 179.9° |
| C14 | C13 | C12 | H11 | 176.2° | 180.0° |
| O | C10 | N1 | C11 | 14.9° | 4.3° |
| O | C10 | N1 | C8 | 161.4° | 180.0° |
| O | C10 | C8 | C9 | 14.5° | 0.0° |
| O | C10 | C8 | C7 | 161.7° | 180.0° |
| O | C10 | N1 | H1 | 165.1° | 175.5° |
| C11 | N1 | C10 | H1 | 180.0° | 179.8° |
| C11 | N1 | C10 | C8 | 176.4° | 175.7° |
| N1 | C11 | C12 | C13 | 176.9° | 180.0° |
| N1 | C11 | C12 | H11 | 3.1° | 0.1° |
| C12 | C11 | N1 | C10 | 151.0° | 34.7° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C12 | C11 | N1 | H1 | 29.0° | 145.1° |
| C11 | C12 | C13 | H10 | 176.2° | 180.0° |
| C3 | C1 | C4 | C9 | 31.8° | 60.0° |
| C3 | C1 | C4 | C | 117.9° | 120.0° |
| C3 | C1 | C4 | C2 | 119.5° | 120.0° |
| C3 | C1 | C | C2 | 115.2° | 120.0° |
| C3 | C1 | C4 | C5 | 150.3° | 119.8° |
| C3 | C1 | C2 | H7 | 180.0° | 180.0° |
| C3 | C1 | C2 | H8 | 60.0° | 60.1° |
| C3 | C1 | C2 | H9 | 60.0° | 59.9° |
| C3 | C1 | C | H12 | 180.0° | 60.0° |
| C3 | C1 | C | H13 | 60.0° | 60.0° |
| C3 | C1 | C | H14 | 60.0° | 180.0° |
| N1 | C10 | C8 | C9 | 147.2° | 180.0° |
| N1 | C10 | C8 | C7 | 36.7° | 0.0° |
| C10 | C8 | C9 | C7 | 176.3° | 180.0° |
| C10 | C8 | C9 | C4 | 175.5° | 180.0° |
| C10 | C8 | C7 | C6 | 177.0° | 180.0° |
| C8 | C10 | N1 | H1 | 3.6° | 4.4° |
| C10 | C8 | C7 | H2 | 3.0° | 0.3° |
| C10 | C8 | C9 | H4 | 4.5° | 0.0° |
| C8 | C9 | C4 | H4 | 180.0° | 179.9° |
| C8 | C9 | C4 | C1 | 179.7° | 180.0° |
| C8 | C9 | C4 | C5 | 2.3° | 0.2° |
| C9 | C8 | C7 | C6 | 1.0° | 0.0° |
| C9 | C8 | C7 | H2 | 179.0° | 179.7° |
| C4 | C9 | C8 | C7 | 0.8° | 0.1° |
| C9 | C4 | C1 | C5 | 178.0° | 179.8° |
| C9 | C4 | C1 | C | 149.7° | 180.0° |
| C9 | C4 | C1 | C2 | 87.7° | 59.9° |
| C9 | C4 | C5 | C6 | 2.2° | 0.5° |
| C9 | C4 | C5 | H5 | 177.8° | 180.0° |
| C8 | C7 | C6 | H2 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 1.1° | 0.3° |
| C7 | C8 | C9 | H4 | 179.3° | 180.0° |
| C8 | C7 | C6 | H6 | 179.0° | 179.7° |
| C4 | C1 | C | C2 | 124.4° | 120.0° |
| C1 | C4 | C5 | C6 | 179.8° | 179.7° |
| C1 | C4 | C9 | H4 | 0.3° | 0.1° |
| C1 | C4 | C5 | H5 | 0.2° | 0.3° |
| C4 | C1 | C2 | H7 | 58.8° | 60.1° |
| C4 | C1 | C2 | H8 | 178.8° | 180.0° |
| C4 | C1 | C2 | H9 | 61.2° | 60.0° |
| C4 | C1 | C | H12 | 59.6° | 59.9° |
| C4 | C1 | C | H13 | 60.4° | 180.0° |
| C4 | C1 | C | H14 | 179.6° | 60.0° |
| C | C1 | C4 | C5 | 32.3° | 0.2° |
| C | C1 | C2 | H7 | 65.7° | 60.0° |
| C | C1 | C2 | H8 | 54.3° | 59.9° |
| C | C1 | C2 | H9 | 174.3° | 180.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 119.9° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C2 | C1 | C4 | C5 | 90.2° | 120.3° |
| C1 | C2 | H7 | H8 | 120.0° | 119.9° |
| C1 | C2 | H7 | H9 | 120.0° | 120.0° |
| C1 | C2 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | C | H12 | 64.8° | 180.0° |
| C2 | C1 | C | H13 | 175.2° | 60.0° |
| C2 | C1 | C | H14 | 55.2° | 60.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.6° |
| C4 | C5 | C6 | H5 | 180.0° | 179.4° |
| C5 | C4 | C9 | H4 | 177.7° | 179.7° |
| C4 | C5 | C6 | H6 | 179.4° | 179.5° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | H5 | 179.5° | 180.0° |
| C5 | C6 | C7 | H2 | 178.9° | 180.0° |
| H2 | C7 | C6 | H6 | 1.1° | 0.1° |
| H3 | N2 | C19 | H17 | 0.2° | 0.1° |
| H5 | C5 | C6 | H6 | 0.6° | 0.0° |
| H7 | C2 | H8 | H9 | 120.0° | 120.1° |
| H10 | C13 | C12 | H11 | 3.8° | 0.1° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
