IWX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | C9 | sing | 1.40Å | 1.38Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | O21 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C18 | C2 | sing | 1.51Å | 1.53Å | |
| C18 | C23 | sing | 1.53Å | 1.55Å | |
| C2 | N3 | sing | 1.35Å | 1.37Å | |
| C22 | O21 | sing | 1.43Å | 1.43Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| N3 | C4 | sing | 1.40Å | 1.42Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C11 | sing | 1.48Å | 1.49Å | |
| C11 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | F15 | sing | 1.35Å | 1.34Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| N10 | H5 | sing | 0.97Å | 1.00Å | |
| N10 | H6 | sing | 0.97Å | 1.00Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | C9 | C8 | 116.4° | 120.0° |
| N10 | C9 | C4 | 121.9° | 119.9° |
| C9 | N10 | H5 | 109.5° | 120.0° |
| C9 | N10 | H6 | 109.5° | 120.0° |
| C19 | C20 | O21 | 109.5° | 109.4° |
| C20 | C19 | C18 | 107.8° | 109.2° |
| C20 | C19 | H12 | 109.9° | 109.6° |
| C20 | C19 | H13 | 109.9° | 109.6° |
| C19 | C20 | H14 | 109.5° | 109.5° |
| C19 | C20 | H15 | 109.5° | 109.5° |
| C20 | O21 | C22 | 114.4° | 114.1° |
| O21 | C20 | H14 | 109.5° | 109.5° |
| O21 | C20 | H15 | 109.4° | 109.5° |
| O1 | C2 | C18 | 117.8° | 120.0° |
| O1 | C2 | N3 | 118.6° | 120.0° |
| C19 | C18 | C2 | 112.8° | 109.5° |
| C19 | C18 | C23 | 111.2° | 109.1° |
| C19 | C18 | H11 | 106.0° | 109.5° |
| C18 | C19 | H12 | 109.9° | 109.6° |
| C18 | C19 | H13 | 109.9° | 109.5° |
| C2 | C18 | C23 | 114.0° | 109.6° |
| C18 | C2 | N3 | 123.5° | 120.0° |
| C2 | C18 | H11 | 106.1° | 109.5° |
| C18 | C23 | C22 | 112.0° | 109.2° |
| C23 | C18 | H11 | 106.0° | 109.6° |
| C18 | C23 | H18 | 108.8° | 109.5° |
| C18 | C23 | H19 | 108.8° | 109.6° |
| C2 | N3 | C4 | 127.9° | 120.0° |
| C2 | N3 | H1 | 116.0° | 120.0° |
| O21 | C22 | C23 | 109.8° | 109.4° |
| O21 | C22 | H16 | 109.4° | 109.5° |
| O21 | C22 | H17 | 109.4° | 109.5° |
| C23 | C22 | H16 | 109.4° | 109.5° |
| C23 | C22 | H17 | 109.4° | 109.5° |
| C22 | C23 | H18 | 108.8° | 109.5° |
| C22 | C23 | H19 | 108.8° | 109.5° |
| C8 | C9 | C4 | 121.6° | 120.1° |
| C9 | C8 | C7 | 119.4° | 120.1° |
| C9 | C8 | H4 | 120.3° | 119.9° |
| C9 | C4 | N3 | 120.3° | 120.1° |
| C9 | C4 | C5 | 117.9° | 119.9° |
| C8 | C7 | C6 | 121.1° | 120.1° |
| C8 | C7 | H3 | 119.5° | 120.0° |
| C7 | C8 | H4 | 120.3° | 120.0° |
| N3 | C4 | C5 | 121.5° | 120.0° |
| C4 | N3 | H1 | 116.0° | 120.0° |
| C4 | C5 | C6 | 120.9° | 119.9° |
| C4 | C5 | H2 | 119.5° | 120.1° |
| C7 | C6 | C5 | 119.0° | 119.9° |
| C7 | C6 | C11 | 119.0° | 120.0° |
| C6 | C7 | H3 | 119.4° | 120.0° |
| C5 | C6 | C11 | 122.0° | 120.1° |
| C6 | C5 | H2 | 119.5° | 120.0° |
| C6 | C11 | C12 | 120.9° | 120.2° |
| C6 | C11 | C17 | 120.5° | 120.0° |
| C12 | C11 | C17 | 118.6° | 119.8° |
| C11 | C12 | C13 | 121.0° | 119.9° |
| C11 | C12 | H7 | 119.5° | 120.0° |
| C11 | C17 | C16 | 119.9° | 119.8° |
| C11 | C17 | H10 | 120.0° | 120.0° |
| C12 | C13 | C14 | 119.5° | 120.1° |
| C13 | C12 | H7 | 119.5° | 120.1° |
| C12 | C13 | H8 | 120.3° | 119.9° |
| C17 | C16 | C14 | 120.5° | 120.1° |
| C17 | C16 | H9 | 119.7° | 119.9° |
| C16 | C17 | H10 | 120.1° | 120.1° |
| C13 | C14 | C16 | 120.6° | 120.2° |
| C13 | C14 | F15 | 118.8° | 119.9° |
| C14 | C13 | H8 | 120.2° | 120.0° |
| C16 | C14 | F15 | 120.6° | 119.9° |
| C14 | C16 | H9 | 119.8° | 119.9° |
| H5 | N10 | H6 | 109.5° | 120.0° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H14 | C20 | H15 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C9 | C8 | C4 | 177.8° | 179.5° |
| N10 | C9 | C8 | C7 | 179.7° | 180.0° |
| N10 | C9 | C4 | N3 | 5.2° | 0.2° |
| N10 | C9 | C4 | C5 | 179.7° | 179.9° |
| N10 | C9 | C8 | H4 | 0.3° | 0.3° |
| C9 | N10 | H5 | H6 | 120.0° | 179.9° |
| C19 | C20 | O21 | H14 | 120.0° | 120.0° |
| C19 | C20 | O21 | H15 | 120.0° | 120.0° |
| C20 | C19 | C18 | H12 | 119.8° | 120.0° |
| C20 | C19 | C18 | H13 | 119.7° | 119.9° |
| C20 | C19 | C18 | C2 | 177.1° | 176.8° |
| C20 | C19 | C18 | C23 | 53.3° | 56.9° |
| C19 | C20 | O21 | C22 | 65.7° | 61.2° |
| C20 | C19 | C18 | H11 | 61.4° | 63.0° |
| C20 | C19 | H12 | H13 | 120.8° | 120.2° |
| C19 | C20 | H14 | H15 | 120.0° | 120.0° |
| O21 | C20 | C19 | C18 | 60.0° | 57.6° |
| C20 | O21 | C22 | C23 | 59.3° | 61.2° |
| O21 | C20 | C19 | H12 | 59.7° | 177.6° |
| O21 | C20 | C19 | H13 | 179.7° | 62.3° |
| O21 | C20 | H14 | H15 | 120.0° | 120.0° |
| C20 | O21 | C22 | H16 | 60.8° | 58.8° |
| C20 | O21 | C22 | H17 | 179.4° | 178.8° |
| O1 | C2 | C18 | C19 | 46.3° | 0.1° |
| O1 | C2 | C18 | N3 | 176.8° | 179.8° |
| O1 | C2 | C18 | C23 | 174.4° | 119.5° |
| O1 | C2 | N3 | C4 | 1.5° | 5.5° |
| O1 | C2 | N3 | H1 | 178.5° | 174.5° |
| O1 | C2 | C18 | H11 | 69.4° | 120.2° |
| C19 | C18 | C2 | C23 | 128.1° | 119.6° |
| C19 | C18 | C2 | H11 | 115.7° | 120.2° |
| C19 | C18 | C23 | H11 | 114.7° | 119.9° |
| C19 | C18 | C2 | N3 | 136.9° | 179.7° |
| C19 | C18 | C23 | C22 | 49.5° | 57.0° |
| C18 | C19 | H12 | H13 | 120.8° | 120.1° |
| C18 | C19 | C20 | H14 | 60.0° | 62.4° |
| C18 | C19 | C20 | H15 | 180.0° | 177.6° |
| C19 | C18 | C23 | H18 | 70.8° | 62.9° |
| C19 | C18 | C23 | H19 | 169.9° | 176.9° |
| C2 | C18 | C23 | H11 | 116.3° | 120.2° |
| C2 | C18 | C23 | C22 | 178.4° | 176.8° |
| C18 | C2 | N3 | C4 | 175.2° | 174.8° |
| C18 | C2 | N3 | H1 | 4.8° | 5.3° |
| C2 | C18 | C19 | H12 | 63.1° | 63.2° |
| C2 | C18 | C19 | H13 | 57.4° | 56.9° |
| C2 | C18 | C23 | H18 | 58.1° | 57.0° |
| C2 | C18 | C23 | H19 | 61.2° | 63.2° |
| C23 | C18 | C2 | N3 | 8.8° | 60.7° |
| C18 | C23 | C22 | O21 | 49.9° | 57.6° |
| C18 | C23 | C22 | H18 | 120.4° | 119.9° |
| C18 | C23 | C22 | H19 | 120.4° | 120.0° |
| C23 | C18 | C19 | H12 | 66.4° | 176.9° |
| C23 | C18 | C19 | H13 | 173.0° | 63.0° |
| C18 | C23 | C22 | H16 | 70.1° | 62.4° |
| C18 | C23 | C22 | H17 | 170.0° | 177.6° |
| C18 | C23 | H18 | H19 | 118.8° | 120.2° |
| C2 | N3 | C4 | C9 | 60.1° | 154.9° |
| C2 | N3 | C4 | H1 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 125.6° | 24.9° |
| N3 | C2 | C18 | H11 | 107.4° | 59.6° |
| O21 | C22 | C23 | H16 | 120.0° | 120.0° |
| O21 | C22 | C23 | H17 | 120.0° | 120.0° |
| C22 | O21 | C20 | H14 | 54.3° | 58.8° |
| C22 | O21 | C20 | H15 | 174.3° | 178.8° |
| O21 | C22 | H16 | H17 | 119.8° | 120.1° |
| O21 | C22 | C23 | H18 | 70.5° | 62.3° |
| O21 | C22 | C23 | H19 | 170.3° | 177.6° |
| C22 | C23 | C18 | H11 | 65.2° | 63.0° |
| C23 | C22 | H16 | H17 | 119.9° | 120.0° |
| C22 | C23 | H18 | H19 | 118.8° | 120.1° |
| C9 | C8 | C7 | H4 | 180.0° | 179.8° |
| C8 | C9 | C4 | N3 | 177.2° | 179.7° |
| C8 | C9 | C4 | C5 | 2.7° | 0.5° |
| C9 | C8 | C7 | C6 | 0.7° | 0.3° |
| C9 | C8 | C7 | H3 | 179.3° | 179.8° |
| C8 | C9 | N10 | H5 | 180.0° | 0.0° |
| C8 | C9 | N10 | H6 | 60.0° | 180.0° |
| C4 | C9 | C8 | C7 | 2.0° | 0.5° |
| C9 | C4 | N3 | C5 | 174.3° | 179.8° |
| C9 | C4 | C5 | C6 | 2.2° | 0.2° |
| C9 | C4 | N3 | H1 | 119.9° | 25.1° |
| C9 | C4 | C5 | H2 | 177.8° | 179.7° |
| C4 | C9 | C8 | H4 | 178.0° | 179.7° |
| C4 | C9 | N10 | H5 | 2.2° | 179.5° |
| C4 | C9 | N10 | H6 | 122.3° | 0.6° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C8 | C7 | C6 | C11 | 178.8° | 180.0° |
| N3 | C4 | C5 | C6 | 176.6° | 180.0° |
| N3 | C4 | C5 | H2 | 3.4° | 0.1° |
| C4 | C5 | C6 | C7 | 1.0° | 0.1° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C11 | 178.0° | 180.0° |
| C5 | C4 | N3 | H1 | 54.4° | 155.1° |
| C7 | C6 | C5 | C11 | 179.0° | 179.9° |
| C7 | C6 | C11 | C12 | 38.1° | 0.1° |
| C7 | C6 | C11 | C17 | 143.2° | 179.7° |
| C7 | C6 | C5 | H2 | 179.0° | 180.0° |
| C6 | C7 | C8 | H4 | 179.3° | 180.0° |
| C5 | C6 | C11 | C12 | 140.9° | 180.0° |
| C5 | C6 | C11 | C17 | 37.8° | 0.2° |
| C5 | C6 | C7 | H3 | 179.7° | 179.9° |
| C6 | C11 | C12 | C17 | 178.8° | 179.8° |
| C6 | C11 | C12 | C13 | 179.6° | 180.0° |
| C6 | C11 | C17 | C16 | 179.2° | 179.7° |
| C11 | C6 | C5 | H2 | 2.0° | 0.1° |
| C11 | C6 | C7 | H3 | 1.2° | 0.0° |
| C6 | C11 | C12 | H7 | 0.4° | 0.0° |
| C6 | C11 | C17 | H10 | 0.8° | 0.0° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C12 | C11 | C17 | C16 | 0.4° | 0.5° |
| C11 | C12 | C13 | C14 | 0.5° | 0.1° |
| C11 | C12 | C13 | H8 | 179.4° | 180.0° |
| C12 | C11 | C17 | H10 | 179.6° | 179.8° |
| C17 | C11 | C12 | C13 | 0.8° | 0.2° |
| C11 | C17 | C16 | H10 | 180.0° | 179.6° |
| C11 | C17 | C16 | C14 | 0.2° | 0.6° |
| C17 | C11 | C12 | H7 | 179.2° | 179.7° |
| C11 | C17 | C16 | H9 | 179.9° | 179.7° |
| C12 | C13 | C14 | H8 | 180.0° | 179.9° |
| C12 | C13 | C14 | C16 | 0.1° | 0.1° |
| C12 | C13 | C14 | F15 | 180.0° | 179.9° |
| C17 | C16 | C14 | C13 | 0.4° | 0.2° |
| C17 | C16 | C14 | H9 | 180.0° | 179.7° |
| C17 | C16 | C14 | F15 | 179.6° | 179.7° |
| C13 | C14 | C16 | F15 | 179.9° | 180.0° |
| C14 | C13 | C12 | H7 | 179.5° | 179.9° |
| C13 | C14 | C16 | H9 | 179.6° | 179.9° |
| C16 | C14 | C13 | H8 | 180.0° | 180.0° |
| C14 | C16 | C17 | H10 | 179.8° | 179.8° |
| F15 | C14 | C13 | H8 | 0.0° | 0.1° |
| F15 | C14 | C16 | H9 | 0.3° | 0.0° |
| H3 | C7 | C8 | H4 | 0.7° | 0.1° |
| H7 | C12 | C13 | H8 | 0.5° | 0.1° |
| H9 | C16 | C17 | H10 | 0.2° | 0.1° |
| H11 | C18 | C19 | H12 | 178.9° | 56.9° |
| H11 | C18 | C19 | H13 | 58.3° | 177.0° |
| H11 | C18 | C23 | H18 | 174.4° | 177.1° |
| H11 | C18 | C23 | H19 | 55.2° | 57.0° |
| H12 | C19 | C20 | H14 | 179.7° | 57.6° |
| H12 | C19 | C20 | H15 | 60.3° | 62.4° |
| H13 | C19 | C20 | H14 | 59.7° | 177.7° |
| H13 | C19 | C20 | H15 | 60.3° | 57.7° |
| H16 | C22 | C23 | H18 | 169.5° | 177.7° |
| H16 | C22 | C23 | H19 | 50.3° | 57.6° |
| H17 | C22 | C23 | H18 | 49.6° | 57.7° |
| H17 | C22 | C23 | H19 | 69.7° | 62.4° |
