IYW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N4 | doub | 1.32Å | 1.33Å | |
| C1 | C7 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | sing | 1.48Å | 1.48Å | |
| C2 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| N3 | N6 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C12 | sing | 1.40Å | 1.39Å | |
| N4 | N5 | sing | 1.28Å | 1.31Å | |
| N5 | C10 | sing | 1.34Å | 1.37Å | |
| N5 | C14 | sing | 1.46Å | 1.50Å | |
| N6 | C11 | doub | 1.31Å | 1.31Å | Aromatic |
| C7 | C8 | sing | 1.42Å | 1.43Å | |
| C7 | O13 | doub | 1.22Å | 1.23Å | |
| C8 | C10 | doub | 1.36Å | 1.38Å | |
| C9 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| C15 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C1 | C7 | 119.3° | 118.6° |
| N4 | C1 | C2 | 119.1° | 120.7° |
| C1 | N4 | N5 | 124.2° | 122.1° |
| C7 | C1 | C2 | 121.5° | 120.7° |
| C1 | C7 | C8 | 115.6° | 117.1° |
| C1 | C7 | O13 | 122.3° | 121.5° |
| C1 | C2 | N3 | 127.2° | 126.4° |
| C1 | C2 | C9 | 126.0° | 126.4° |
| N3 | C2 | C9 | 106.8° | 107.1° |
| C2 | N3 | N6 | 108.6° | 107.8° |
| C2 | N3 | C12 | 126.7° | 126.1° |
| C2 | C9 | C11 | 107.1° | 107.7° |
| C2 | C9 | H8 | 126.4° | 126.2° |
| N6 | N3 | C12 | 124.6° | 126.1° |
| N3 | N6 | C11 | 107.8° | 108.7° |
| N3 | C12 | C17 | 118.8° | 120.0° |
| N3 | C12 | C16 | 120.1° | 120.1° |
| N4 | N5 | C10 | 119.4° | 123.4° |
| N4 | N5 | C14 | 119.5° | 118.3° |
| C10 | N5 | C14 | 121.1° | 118.3° |
| N5 | C10 | C8 | 123.1° | 120.9° |
| N5 | C10 | H2 | 118.4° | 119.5° |
| N5 | C14 | C15 | 115.7° | 109.5° |
| N5 | C14 | H10 | 107.9° | 109.4° |
| N5 | C14 | H11 | 107.9° | 109.5° |
| N6 | C11 | C9 | 109.6° | 108.7° |
| N6 | C11 | H9 | 125.2° | 125.6° |
| C8 | C7 | O13 | 122.1° | 121.4° |
| C7 | C8 | C10 | 118.4° | 117.8° |
| C7 | C8 | H1 | 120.8° | 121.1° |
| C10 | C8 | H1 | 120.8° | 121.1° |
| C8 | C10 | H2 | 118.5° | 119.6° |
| C11 | C9 | H8 | 126.5° | 126.1° |
| C9 | C11 | H9 | 125.2° | 125.6° |
| C17 | C12 | C16 | 121.1° | 119.9° |
| C12 | C17 | C20 | 118.3° | 119.9° |
| C12 | C17 | H3 | 120.9° | 120.0° |
| C12 | C16 | C21 | 120.0° | 119.9° |
| C12 | C16 | H12 | 120.0° | 120.1° |
| C14 | C15 | C18 | 121.4° | 120.0° |
| C14 | C15 | C19 | 120.7° | 120.0° |
| C15 | C14 | H10 | 107.9° | 109.5° |
| C15 | C14 | H11 | 107.9° | 109.5° |
| C18 | C15 | C19 | 117.9° | 120.0° |
| C15 | C18 | C22 | 122.4° | 120.0° |
| C15 | C18 | H13 | 118.8° | 120.0° |
| C15 | C19 | C23 | 120.5° | 120.0° |
| C15 | C19 | H14 | 119.8° | 120.0° |
| C16 | C21 | C25 | 119.3° | 120.0° |
| C16 | C21 | H5 | 120.4° | 120.0° |
| C21 | C16 | H12 | 120.0° | 120.0° |
| C17 | C20 | C25 | 121.2° | 120.1° |
| C20 | C17 | H3 | 120.9° | 120.1° |
| C17 | C20 | H4 | 119.4° | 120.0° |
| C18 | C22 | C24 | 118.4° | 120.0° |
| C18 | C22 | H6 | 120.8° | 120.0° |
| C22 | C18 | H13 | 118.8° | 120.0° |
| C19 | C23 | C24 | 120.6° | 120.0° |
| C23 | C19 | H14 | 119.8° | 120.0° |
| C19 | C23 | H15 | 119.7° | 120.0° |
| C20 | C25 | C21 | 120.1° | 120.2° |
| C25 | C20 | H4 | 119.4° | 120.0° |
| C20 | C25 | H16 | 119.9° | 119.9° |
| C25 | C21 | H5 | 120.4° | 119.9° |
| C21 | C25 | H16 | 119.9° | 119.9° |
| C22 | C24 | C23 | 120.2° | 120.0° |
| C24 | C22 | H6 | 120.8° | 120.0° |
| C22 | C24 | H7 | 119.9° | 120.0° |
| C23 | C24 | H7 | 119.9° | 120.0° |
| C24 | C23 | H15 | 119.7° | 120.0° |
| H10 | C14 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C1 | C7 | C2 | 177.2° | 179.4° |
| N4 | C1 | C2 | N3 | 34.6° | 39.6° |
| N4 | C1 | C2 | C9 | 144.3° | 140.5° |
| C1 | N4 | N5 | C10 | 0.8° | 0.8° |
| C1 | N4 | N5 | C14 | 177.6° | 179.9° |
| N4 | C1 | C7 | C8 | 1.0° | 0.0° |
| N4 | C1 | C7 | O13 | 177.8° | 179.7° |
| C7 | C1 | C2 | N3 | 148.1° | 141.0° |
| C7 | C1 | C2 | C9 | 32.9° | 38.9° |
| C7 | C1 | N4 | N5 | 1.3° | 0.5° |
| C1 | C7 | C8 | O13 | 178.9° | 179.7° |
| C1 | C7 | C8 | C10 | 0.3° | 0.3° |
| C1 | C7 | C8 | H1 | 179.7° | 179.7° |
| C1 | C2 | N3 | C9 | 179.1° | 179.9° |
| C1 | C2 | N3 | N6 | 178.8° | 180.0° |
| C1 | C2 | N3 | C12 | 1.9° | 0.2° |
| C2 | C1 | N4 | N5 | 178.6° | 180.0° |
| C2 | C1 | C7 | C8 | 178.3° | 179.4° |
| C2 | C1 | C7 | O13 | 0.6° | 0.3° |
| C1 | C2 | C9 | C11 | 178.5° | 179.9° |
| C1 | C2 | C9 | H8 | 1.5° | 0.1° |
| C2 | N3 | N6 | C12 | 179.3° | 179.7° |
| C2 | N3 | N6 | C11 | 0.1° | 0.2° |
| N3 | C2 | C9 | C11 | 0.6° | 0.2° |
| C2 | N3 | C12 | C17 | 102.5° | 137.4° |
| C2 | N3 | C12 | C16 | 77.0° | 42.6° |
| N3 | C2 | C9 | H8 | 179.3° | 179.9° |
| C9 | C2 | N3 | N6 | 0.3° | 0.0° |
| C9 | C2 | N3 | C12 | 178.9° | 179.7° |
| C2 | C9 | C11 | N6 | 0.8° | 0.3° |
| C2 | C9 | C11 | H8 | 180.0° | 179.7° |
| C2 | C9 | C11 | H9 | 179.2° | 179.9° |
| N3 | N6 | C11 | C9 | 0.5° | 0.3° |
| N6 | N3 | C12 | C17 | 78.3° | 42.9° |
| N6 | N3 | C12 | C16 | 102.2° | 137.1° |
| N3 | N6 | C11 | H9 | 179.4° | 180.0° |
| C12 | N3 | N6 | C11 | 179.4° | 179.9° |
| N3 | C12 | C17 | C16 | 179.5° | 180.0° |
| N3 | C12 | C16 | C21 | 179.7° | 180.0° |
| N3 | C12 | C17 | C20 | 179.6° | 180.0° |
| N3 | C12 | C17 | H3 | 0.3° | 0.3° |
| N3 | C12 | C16 | H12 | 0.3° | 0.0° |
| N4 | N5 | C10 | C14 | 178.4° | 179.2° |
| N4 | N5 | C10 | C8 | 0.0° | 0.5° |
| N4 | N5 | C14 | C15 | 128.3° | 90.1° |
| N4 | N5 | C10 | H2 | 180.0° | 179.5° |
| N4 | N5 | C14 | H10 | 110.8° | 150.0° |
| N4 | N5 | C14 | H11 | 7.4° | 30.0° |
| N5 | C10 | C8 | C7 | 0.2° | 0.0° |
| N5 | C10 | C8 | H2 | 180.0° | 180.0° |
| C10 | N5 | C14 | C15 | 53.3° | 89.2° |
| N5 | C10 | C8 | H1 | 179.8° | 180.0° |
| C10 | N5 | C14 | H10 | 67.6° | 30.7° |
| C10 | N5 | C14 | H11 | 174.3° | 150.8° |
| C14 | N5 | C10 | C8 | 178.4° | 179.8° |
| N5 | C14 | C15 | H10 | 120.9° | 119.9° |
| N5 | C14 | C15 | H11 | 120.9° | 120.1° |
| N5 | C14 | C15 | C18 | 32.1° | 90.0° |
| N5 | C14 | C15 | C19 | 147.9° | 90.2° |
| C14 | N5 | C10 | H2 | 1.6° | 0.3° |
| N5 | C14 | H10 | H11 | 117.1° | 120.1° |
| N6 | C11 | C9 | H9 | 180.0° | 179.7° |
| N6 | C11 | C9 | H8 | 179.2° | 179.9° |
| C7 | C8 | C10 | H1 | 180.0° | 180.0° |
| C7 | C8 | C10 | H2 | 179.8° | 180.0° |
| O13 | C7 | C8 | C10 | 178.5° | 180.0° |
| O13 | C7 | C8 | H1 | 1.4° | 0.0° |
| C17 | C12 | C16 | C21 | 0.8° | 0.0° |
| C12 | C17 | C20 | H3 | 180.0° | 179.7° |
| C12 | C17 | C20 | C25 | 0.7° | 0.3° |
| C12 | C17 | C20 | H4 | 179.3° | 179.8° |
| C17 | C12 | C16 | H12 | 179.1° | 180.0° |
| C12 | C16 | C21 | H12 | 180.0° | 180.0° |
| C16 | C12 | C17 | C20 | 0.9° | 0.0° |
| C12 | C16 | C21 | C25 | 0.6° | 0.3° |
| C16 | C12 | C17 | H3 | 179.1° | 179.7° |
| C12 | C16 | C21 | H5 | 179.4° | 179.8° |
| C14 | C15 | C18 | C19 | 180.0° | 179.8° |
| C14 | C15 | C18 | C22 | 179.1° | 179.7° |
| C14 | C15 | C19 | C23 | 179.1° | 179.7° |
| C15 | C14 | H10 | H11 | 117.1° | 120.0° |
| C14 | C15 | C18 | H13 | 0.8° | 0.2° |
| C14 | C15 | C19 | H14 | 0.8° | 0.2° |
| C15 | C18 | C22 | H13 | 180.0° | 180.0° |
| C18 | C15 | C19 | C23 | 0.8° | 0.0° |
| C15 | C18 | C22 | C24 | 0.6° | 0.0° |
| C15 | C18 | C22 | H6 | 179.4° | 180.0° |
| C18 | C15 | C14 | H10 | 88.8° | 150.1° |
| C18 | C15 | C14 | H11 | 153.0° | 30.1° |
| C18 | C15 | C19 | H14 | 179.2° | 180.0° |
| C19 | C15 | C18 | C22 | 0.8° | 0.0° |
| C15 | C19 | C23 | H14 | 180.0° | 180.0° |
| C15 | C19 | C23 | C24 | 0.6° | 0.0° |
| C19 | C15 | C14 | H10 | 91.2° | 29.7° |
| C19 | C15 | C14 | H11 | 27.0° | 149.7° |
| C19 | C15 | C18 | H13 | 179.2° | 180.0° |
| C15 | C19 | C23 | H15 | 179.4° | 180.0° |
| C16 | C21 | C25 | C20 | 0.3° | 0.5° |
| C16 | C21 | C25 | H5 | 180.0° | 179.5° |
| C16 | C21 | C25 | H16 | 179.7° | 180.0° |
| C17 | C20 | C25 | H4 | 180.0° | 179.9° |
| C17 | C20 | C25 | C21 | 0.4° | 0.5° |
| C17 | C20 | C25 | H16 | 179.6° | 180.0° |
| C18 | C22 | C24 | H6 | 180.0° | 179.9° |
| C18 | C22 | C24 | C23 | 0.4° | 0.0° |
| C18 | C22 | C24 | H7 | 179.6° | 179.9° |
| C19 | C23 | C24 | C22 | 0.4° | 0.0° |
| C19 | C23 | C24 | H15 | 180.0° | 180.0° |
| C19 | C23 | C24 | H7 | 179.6° | 179.9° |
| C20 | C25 | C21 | H16 | 180.0° | 179.5° |
| C25 | C20 | C17 | H3 | 179.3° | 180.0° |
| C20 | C25 | C21 | H5 | 179.6° | 180.0° |
| C21 | C25 | C20 | H4 | 179.6° | 179.6° |
| C25 | C21 | C16 | H12 | 179.4° | 179.7° |
| C22 | C24 | C23 | H7 | 180.0° | 180.0° |
| C24 | C22 | C18 | H13 | 179.4° | 180.0° |
| C22 | C24 | C23 | H15 | 179.6° | 180.0° |
| C23 | C24 | C22 | H6 | 179.7° | 180.0° |
| C24 | C23 | C19 | H14 | 179.4° | 180.0° |
| H1 | C8 | C10 | H2 | 0.2° | 0.1° |
| H3 | C17 | C20 | H4 | 0.7° | 0.1° |
| H4 | C20 | C25 | H16 | 0.4° | 0.1° |
| H5 | C21 | C16 | H12 | 0.6° | 0.2° |
| H5 | C21 | C25 | H16 | 0.4° | 0.5° |
| H6 | C22 | C24 | H7 | 0.3° | 0.0° |
| H6 | C22 | C18 | H13 | 0.5° | 0.0° |
| H7 | C24 | C23 | H15 | 0.4° | 0.0° |
| H8 | C9 | C11 | H9 | 0.8° | 0.2° |
| H14 | C19 | C23 | H15 | 0.6° | 0.0° |
