IZW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| C3 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.46Å | Aromatic |
| C4 | O11 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | sing | 1.42Å | 1.45Å | Aromatic |
| C5 | N10 | sing | 1.34Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.45Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.44Å | Aromatic |
| C9 | N10 | doub | 1.31Å | 1.34Å | Aromatic |
| O11 | C12 | sing | 1.43Å | 1.44Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.51Å | 1.47Å | |
| C14 | N15 | sing | 1.34Å | 1.37Å | Aromatic |
| C14 | C16 | doub | 1.35Å | 1.43Å | Aromatic |
| N15 | C17 | doub | 1.31Å | 1.32Å | Aromatic |
| C16 | O19 | sing | 1.35Å | 1.41Å | Aromatic |
| C16 | C20 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | sing | 1.48Å | 1.41Å | |
| C17 | O19 | sing | 1.34Å | 1.41Å | Aromatic |
| C18 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 120.2° | 121.0° |
| C1 | C2 | C3 | 120.4° | 120.9° |
| C2 | C1 | H1 | 119.9° | 119.5° |
| C1 | C2 | H2 | 119.8° | 119.5° |
| C1 | C4 | C5 | 121.4° | 119.6° |
| C1 | C4 | O11 | 125.0° | 120.2° |
| C4 | C1 | H1 | 119.9° | 119.4° |
| C2 | C3 | C6 | 120.8° | 119.8° |
| C3 | C2 | H2 | 119.8° | 119.6° |
| C2 | C3 | H3 | 119.6° | 120.1° |
| C3 | C6 | C5 | 119.9° | 119.6° |
| C3 | C6 | C7 | 122.7° | 121.4° |
| C6 | C3 | H3 | 119.6° | 120.2° |
| C5 | C4 | O11 | 113.6° | 120.2° |
| C4 | C5 | C6 | 117.2° | 119.1° |
| C4 | C5 | N10 | 121.6° | 121.1° |
| C4 | O11 | C12 | 118.6° | 117.0° |
| C6 | C5 | N10 | 121.2° | 119.8° |
| C5 | C6 | C7 | 117.3° | 119.0° |
| C5 | N10 | C9 | 118.4° | 121.3° |
| C6 | C7 | C8 | 121.1° | 118.1° |
| C6 | C7 | H4 | 119.5° | 121.0° |
| C7 | C8 | C9 | 117.1° | 120.0° |
| C8 | C7 | H4 | 119.5° | 120.9° |
| C7 | C8 | H5 | 121.5° | 120.0° |
| C8 | C9 | N10 | 125.0° | 121.7° |
| C9 | C8 | H5 | 121.4° | 120.0° |
| C8 | C9 | H6 | 117.5° | 119.2° |
| N10 | C9 | H6 | 117.5° | 119.1° |
| O11 | C12 | C13 | 96.6° | 109.5° |
| O11 | C12 | H7 | 112.6° | 109.5° |
| O11 | C12 | H8 | 112.6° | 109.5° |
| C12 | C13 | C14 | 114.1° | 109.5° |
| C13 | C12 | H7 | 112.6° | 109.5° |
| C13 | C12 | H8 | 112.6° | 109.4° |
| C12 | C13 | H9 | 108.3° | 109.5° |
| C12 | C13 | H10 | 108.3° | 109.4° |
| C13 | C14 | N15 | 116.0° | 126.1° |
| C13 | C14 | C16 | 133.4° | 126.1° |
| C14 | C13 | H9 | 108.3° | 109.5° |
| C14 | C13 | H10 | 108.3° | 109.5° |
| N15 | C14 | C16 | 110.6° | 107.8° |
| C14 | N15 | C17 | 103.8° | 108.7° |
| C14 | C16 | O19 | 106.9° | 107.3° |
| C14 | C16 | C20 | 137.5° | 126.4° |
| N15 | C17 | C18 | 128.1° | 125.7° |
| N15 | C17 | O19 | 116.7° | 108.5° |
| O19 | C16 | C20 | 115.5° | 126.3° |
| C16 | O19 | C17 | 102.0° | 107.7° |
| C16 | C20 | H11 | 109.5° | 109.4° |
| C16 | C20 | H12 | 109.5° | 109.5° |
| C16 | C20 | H13 | 109.5° | 109.5° |
| C18 | C17 | O19 | 115.2° | 125.7° |
| C17 | C18 | C21 | 118.1° | 120.2° |
| C17 | C18 | C25 | 115.9° | 120.1° |
| C21 | C18 | C25 | 125.8° | 119.7° |
| C18 | C21 | C24 | 115.7° | 119.9° |
| C18 | C21 | H14 | 122.2° | 120.1° |
| C18 | C25 | C23 | 117.4° | 119.9° |
| C18 | C25 | H18 | 121.3° | 120.1° |
| C21 | C24 | C22 | 120.5° | 120.1° |
| C24 | C21 | H14 | 122.2° | 120.1° |
| C21 | C24 | H17 | 119.8° | 120.0° |
| C23 | C22 | C24 | 122.0° | 120.3° |
| C22 | C23 | C25 | 118.5° | 120.1° |
| C23 | C22 | H15 | 119.0° | 119.9° |
| C22 | C23 | H16 | 120.8° | 119.9° |
| C24 | C22 | H15 | 119.0° | 119.8° |
| C22 | C24 | H17 | 119.8° | 119.9° |
| C25 | C23 | H16 | 120.7° | 120.0° |
| C23 | C25 | H18 | 121.3° | 120.1° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.4° |
| H11 | C20 | H12 | 109.4° | 109.5° |
| H11 | C20 | H13 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 0.7° | 0.0° |
| C2 | C1 | C4 | C5 | 0.2° | 0.0° |
| C2 | C1 | C4 | O11 | 179.4° | 180.0° |
| C1 | C2 | C3 | H3 | 179.3° | 180.0° |
| C4 | C1 | C2 | C3 | 0.5° | 0.0° |
| C1 | C4 | C5 | O11 | 179.6° | 180.0° |
| C1 | C4 | C5 | C6 | 0.5° | 0.0° |
| C1 | C4 | C5 | N10 | 179.3° | 180.0° |
| C1 | C4 | O11 | C12 | 22.1° | 0.0° |
| C4 | C1 | C2 | H2 | 179.5° | 180.0° |
| C2 | C3 | C6 | H3 | 180.0° | 180.0° |
| C2 | C3 | C6 | C5 | 0.4° | 0.0° |
| C2 | C3 | C6 | C7 | 179.6° | 180.0° |
| C3 | C2 | C1 | H1 | 179.5° | 179.8° |
| C3 | C6 | C5 | C4 | 0.3° | 0.0° |
| C3 | C6 | C5 | C7 | 179.3° | 179.9° |
| C3 | C6 | C5 | N10 | 179.0° | 180.0° |
| C3 | C6 | C7 | C8 | 179.6° | 180.0° |
| C6 | C3 | C2 | H2 | 179.3° | 180.0° |
| C3 | C6 | C7 | H4 | 0.4° | 0.0° |
| C4 | C5 | C6 | N10 | 178.8° | 180.0° |
| C4 | C5 | C6 | C7 | 179.0° | 179.9° |
| C4 | C5 | N10 | C9 | 179.4° | 179.9° |
| C5 | C4 | O11 | C12 | 158.3° | 180.0° |
| C5 | C4 | C1 | H1 | 179.8° | 179.8° |
| O11 | C4 | C5 | C6 | 179.1° | 180.0° |
| O11 | C4 | C5 | N10 | 0.3° | 0.0° |
| C4 | O11 | C12 | C13 | 143.5° | 179.9° |
| O11 | C4 | C1 | H1 | 0.6° | 0.2° |
| C4 | O11 | C12 | H7 | 98.6° | 60.0° |
| C4 | O11 | C12 | H8 | 25.7° | 60.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C5 | N10 | C9 | 0.7° | 0.1° |
| C5 | C6 | C3 | H3 | 179.7° | 180.0° |
| C5 | C6 | C7 | H4 | 179.7° | 180.0° |
| N10 | C5 | C6 | C7 | 0.3° | 0.1° |
| C5 | N10 | C9 | C8 | 0.5° | 0.1° |
| C5 | N10 | C9 | H6 | 179.5° | 180.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.0° |
| C7 | C6 | C3 | H3 | 0.4° | 0.0° |
| C6 | C7 | C8 | H5 | 179.5° | 180.0° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | N10 | 0.1° | 0.1° |
| C7 | C8 | C9 | H6 | 179.9° | 180.0° |
| C8 | C9 | N10 | H6 | 180.0° | 179.9° |
| C9 | C8 | C7 | H4 | 179.5° | 180.0° |
| N10 | C9 | C8 | H5 | 179.9° | 179.9° |
| O11 | C12 | C13 | H7 | 117.8° | 120.0° |
| O11 | C12 | C13 | H8 | 117.8° | 120.0° |
| O11 | C12 | C13 | C14 | 178.6° | 180.0° |
| O11 | C12 | H7 | H8 | 126.0° | 120.1° |
| O11 | C12 | C13 | H9 | 60.7° | 59.9° |
| O11 | C12 | C13 | H10 | 57.9° | 60.0° |
| C12 | C13 | C14 | H9 | 120.7° | 120.1° |
| C12 | C13 | C14 | H10 | 120.7° | 119.9° |
| C12 | C13 | C14 | N15 | 127.1° | 90.1° |
| C12 | C13 | C14 | C16 | 56.5° | 90.2° |
| C13 | C12 | H7 | H8 | 126.1° | 119.9° |
| C12 | C13 | H9 | H10 | 117.9° | 119.9° |
| C13 | C14 | N15 | C16 | 177.2° | 179.8° |
| C13 | C14 | N15 | C17 | 178.4° | 180.0° |
| C13 | C14 | C16 | O19 | 177.9° | 180.0° |
| C13 | C14 | C16 | C20 | 2.3° | 0.0° |
| C14 | C13 | C12 | H7 | 60.7° | 60.0° |
| C14 | C13 | C12 | H8 | 63.6° | 60.0° |
| C14 | C13 | H9 | H10 | 117.9° | 120.0° |
| N15 | C14 | C16 | O19 | 1.3° | 0.2° |
| N15 | C14 | C16 | C20 | 178.9° | 179.7° |
| C14 | N15 | C17 | C18 | 175.5° | 180.0° |
| C14 | N15 | C17 | O19 | 0.7° | 0.1° |
| N15 | C14 | C13 | H9 | 112.3° | 30.0° |
| N15 | C14 | C13 | H10 | 6.4° | 150.0° |
| C16 | C14 | N15 | C17 | 1.2° | 0.2° |
| C14 | C16 | O19 | C20 | 179.9° | 180.0° |
| C14 | C16 | O19 | C17 | 0.8° | 0.2° |
| C16 | C14 | C13 | H9 | 64.2° | 149.7° |
| C16 | C14 | C13 | H10 | 177.2° | 29.7° |
| C14 | C16 | C20 | H11 | 179.8° | 90.0° |
| C14 | C16 | C20 | H12 | 59.8° | 150.0° |
| C14 | C16 | C20 | H13 | 60.2° | 30.0° |
| N15 | C17 | O19 | C16 | 0.1° | 0.0° |
| N15 | C17 | C18 | O19 | 176.2° | 179.9° |
| N15 | C17 | C18 | C21 | 174.0° | 180.0° |
| N15 | C17 | C18 | C25 | 10.6° | 0.2° |
| C16 | O19 | C17 | C18 | 176.8° | 179.9° |
| O19 | C16 | C20 | H11 | 0.0° | 90.0° |
| O19 | C16 | C20 | H12 | 120.0° | 30.0° |
| O19 | C16 | C20 | H13 | 120.0° | 150.0° |
| C20 | C16 | O19 | C17 | 179.3° | 179.8° |
| C16 | C20 | H11 | H12 | 120.0° | 120.0° |
| C16 | C20 | H11 | H13 | 120.0° | 120.0° |
| C16 | C20 | H12 | H13 | 120.0° | 120.0° |
| C17 | C18 | C21 | C25 | 174.9° | 179.8° |
| C17 | C18 | C21 | C24 | 178.8° | 180.0° |
| C17 | C18 | C25 | C23 | 178.7° | 180.0° |
| C17 | C18 | C21 | H14 | 1.2° | 0.0° |
| C17 | C18 | C25 | H18 | 1.3° | 0.0° |
| O19 | C17 | C18 | C21 | 9.8° | 0.1° |
| O19 | C17 | C18 | C25 | 165.6° | 179.9° |
| C18 | C21 | C24 | H14 | 180.0° | 180.0° |
| C18 | C21 | C24 | C22 | 2.1° | 0.0° |
| C21 | C18 | C25 | C23 | 3.7° | 0.2° |
| C18 | C21 | C24 | H17 | 177.9° | 180.0° |
| C21 | C18 | C25 | H18 | 176.3° | 179.8° |
| C25 | C18 | C21 | C24 | 3.9° | 0.2° |
| C18 | C25 | C23 | C22 | 1.6° | 0.0° |
| C18 | C25 | C23 | H18 | 180.0° | 180.0° |
| C25 | C18 | C21 | H14 | 176.1° | 179.8° |
| C18 | C25 | C23 | H16 | 178.4° | 179.7° |
| C21 | C24 | C22 | C23 | 0.4° | 0.2° |
| C21 | C24 | C22 | H17 | 180.0° | 180.0° |
| C21 | C24 | C22 | H15 | 179.6° | 180.0° |
| C23 | C22 | C24 | H15 | 180.0° | 179.8° |
| C22 | C23 | C25 | H16 | 180.0° | 179.7° |
| C23 | C22 | C24 | H17 | 179.6° | 179.8° |
| C22 | C23 | C25 | H18 | 178.4° | 180.0° |
| C24 | C22 | C23 | C25 | 0.1° | 0.2° |
| C22 | C24 | C21 | H14 | 177.9° | 180.0° |
| C24 | C22 | C23 | H16 | 179.9° | 180.0° |
| C25 | C23 | C22 | H15 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.5° | 0.3° |
| H2 | C2 | C3 | H3 | 0.7° | 0.0° |
| H4 | C7 | C8 | H5 | 0.5° | 0.0° |
| H5 | C8 | C9 | H6 | 0.1° | 0.0° |
| H7 | C12 | C13 | H9 | 178.6° | 179.9° |
| H7 | C12 | C13 | H10 | 59.9° | 60.0° |
| H8 | C12 | C13 | H9 | 57.1° | 60.1° |
| H8 | C12 | C13 | H10 | 175.7° | 180.0° |
| H11 | C20 | H12 | H13 | 120.0° | 120.1° |
| H14 | C21 | C24 | H17 | 2.1° | 0.0° |
| H15 | C22 | C23 | H16 | 0.1° | 0.2° |
| H15 | C22 | C24 | H17 | 0.4° | 0.0° |
| H16 | C23 | C25 | H18 | 1.6° | 0.3° |
