7IC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C13 | sing | 1.51Å | 1.53Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.42Å | Aromatic |
| N8 | C9 | sing | 1.38Å | 1.35Å | Aromatic |
| N8 | C7 | sing | 1.37Å | 1.32Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.37Å | Aromatic |
| C16 | C7 | sing | 1.48Å | 1.53Å | |
| C16 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C6 | sing | 1.46Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.37Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.54Å | |
| O3 | N2 | doub | 1.22Å | 1.40Å | |
| O1 | N2 | sing | 1.22Å | 1.40Å | |
| C5 | C22 | sing | 1.51Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| N2 | C4 | sing | 1.46Å | 1.45Å | |
| C23 | C22 | doub | 1.33Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.43Å | Aromatic |
| C22 | S26 | sing | 1.76Å | 1.69Å | Aromatic |
| C24 | C25 | doub | 1.33Å | 1.40Å | Aromatic |
| S26 | C25 | sing | 1.76Å | 1.69Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | 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 | |
| N8 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | C19 | 120.0° | 120.1° |
| C18 | C17 | C16 | 120.5° | 119.9° |
| C18 | C17 | H11 | 119.8° | 120.1° |
| C17 | C18 | H12 | 120.0° | 119.9° |
| C18 | C19 | C20 | 119.8° | 120.3° |
| C19 | C18 | H12 | 120.0° | 119.9° |
| C18 | C19 | H13 | 120.1° | 119.8° |
| C17 | C16 | C7 | 118.7° | 120.1° |
| C17 | C16 | C21 | 119.3° | 119.7° |
| C16 | C17 | H11 | 119.7° | 120.1° |
| C15 | C13 | C14 | 120.1° | 119.7° |
| C15 | C13 | C12 | 120.2° | 119.7° |
| C13 | C15 | H8 | 109.5° | 109.5° |
| C13 | C15 | H9 | 109.5° | 109.5° |
| C13 | C15 | H10 | 109.5° | 109.4° |
| C13 | C14 | C9 | 120.1° | 119.8° |
| C14 | C13 | C12 | 119.7° | 120.7° |
| C13 | C14 | H7 | 119.9° | 120.1° |
| C14 | C9 | N8 | 131.3° | 133.3° |
| C14 | C9 | C10 | 120.8° | 119.3° |
| C9 | C14 | H7 | 119.9° | 120.1° |
| C9 | N8 | C7 | 111.3° | 109.8° |
| N8 | C9 | C10 | 107.9° | 107.4° |
| C9 | N8 | H4 | 124.4° | 125.1° |
| N8 | C7 | C16 | 122.6° | 125.2° |
| N8 | C7 | C6 | 108.7° | 109.6° |
| C7 | N8 | H4 | 124.4° | 125.1° |
| C19 | C20 | C21 | 120.0° | 120.1° |
| C20 | C19 | H13 | 120.1° | 119.9° |
| C19 | C20 | H14 | 120.0° | 119.9° |
| C13 | C12 | C11 | 120.0° | 120.5° |
| C13 | C12 | H6 | 120.0° | 119.7° |
| C9 | C10 | C6 | 107.1° | 106.3° |
| C9 | C10 | C11 | 118.7° | 119.9° |
| C7 | C16 | C21 | 122.0° | 120.2° |
| C16 | C7 | C6 | 128.7° | 125.2° |
| C16 | C21 | C20 | 120.4° | 119.9° |
| C16 | C21 | H15 | 119.8° | 120.0° |
| C7 | C6 | C10 | 105.0° | 106.9° |
| C7 | C6 | C5 | 126.6° | 126.5° |
| C21 | C20 | H14 | 120.0° | 120.0° |
| C20 | C21 | H15 | 119.8° | 120.1° |
| C6 | C10 | C11 | 134.3° | 133.8° |
| C10 | C6 | C5 | 128.4° | 126.6° |
| C10 | C11 | C12 | 120.8° | 119.8° |
| C10 | C11 | H5 | 119.6° | 120.2° |
| C12 | C11 | H5 | 119.6° | 120.1° |
| C11 | C12 | H6 | 120.0° | 119.8° |
| C6 | C5 | C22 | 108.1° | 109.5° |
| C6 | C5 | C4 | 113.7° | 109.5° |
| C6 | C5 | H3 | 108.3° | 109.5° |
| O3 | N2 | O1 | 109.9° | 120.0° |
| O3 | N2 | C4 | 110.5° | 120.0° |
| O1 | N2 | C4 | 109.7° | 120.0° |
| C22 | C5 | C4 | 109.9° | 109.5° |
| C5 | C22 | C23 | 127.2° | 125.2° |
| C5 | C22 | S26 | 127.8° | 125.2° |
| C22 | C5 | H3 | 108.4° | 109.4° |
| C5 | C4 | N2 | 111.9° | 109.5° |
| C5 | C4 | H1 | 108.8° | 109.4° |
| C5 | C4 | H2 | 108.9° | 109.5° |
| C4 | C5 | H3 | 108.4° | 109.5° |
| N2 | C4 | H1 | 108.9° | 109.5° |
| N2 | C4 | H2 | 108.9° | 109.5° |
| C22 | C23 | C24 | 115.2° | 114.9° |
| C23 | C22 | S26 | 105.0° | 109.6° |
| C22 | C23 | H16 | 122.4° | 122.5° |
| C23 | C24 | C25 | 113.7° | 114.9° |
| C24 | C23 | H16 | 122.4° | 122.5° |
| C23 | C24 | H17 | 123.2° | 122.5° |
| C22 | S26 | C25 | 100.2° | 90.9° |
| C24 | C25 | S26 | 105.9° | 109.6° |
| C25 | C24 | H17 | 123.1° | 122.6° |
| C24 | C25 | H18 | 127.0° | 125.2° |
| S26 | C25 | H18 | 127.1° | 125.2° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.4° | 109.5° |
| H8 | C15 | H10 | 109.4° | 109.4° |
| H9 | C15 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | C19 | H12 | 180.0° | 180.0° |
| C18 | C17 | C16 | H11 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C18 | C17 | C16 | C7 | 179.6° | 180.0° |
| C18 | C17 | C16 | C21 | 1.0° | 0.3° |
| C17 | C18 | C19 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.4° | 0.0° |
| C18 | C19 | C20 | H13 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.3° |
| C19 | C18 | C17 | H11 | 179.6° | 179.9° |
| C18 | C19 | C20 | H14 | 179.9° | 180.0° |
| C17 | C16 | C7 | N8 | 39.5° | 135.3° |
| C17 | C16 | C7 | C21 | 178.5° | 179.7° |
| C17 | C16 | C7 | C6 | 140.3° | 44.7° |
| C17 | C16 | C21 | C20 | 1.1° | 0.6° |
| C16 | C17 | C18 | H12 | 179.5° | 180.0° |
| C17 | C16 | C21 | H15 | 178.9° | 179.7° |
| C15 | C13 | C14 | C12 | 180.0° | 179.6° |
| C15 | C13 | C14 | C9 | 180.0° | 180.0° |
| C15 | C13 | C12 | C11 | 179.9° | 180.0° |
| C15 | C13 | C12 | H6 | 0.1° | 0.0° |
| C15 | C13 | C14 | H7 | 0.0° | 0.4° |
| C13 | C15 | H8 | H9 | 120.0° | 120.1° |
| C13 | C15 | H8 | H10 | 120.0° | 119.9° |
| C13 | C15 | H9 | H10 | 120.0° | 119.9° |
| C13 | C14 | C9 | H7 | 180.0° | 179.6° |
| C13 | C14 | C9 | N8 | 180.0° | 179.3° |
| C13 | C14 | C9 | C10 | 0.1° | 0.1° |
| C14 | C13 | C12 | C11 | 0.1° | 0.4° |
| C14 | C13 | C12 | H6 | 179.9° | 179.6° |
| C14 | C13 | C15 | H8 | 90.0° | 90.4° |
| C14 | C13 | C15 | H9 | 150.0° | 29.7° |
| C14 | C13 | C15 | H10 | 30.0° | 149.6° |
| C14 | C9 | N8 | C10 | 180.0° | 179.4° |
| C14 | C9 | N8 | C7 | 180.0° | 179.9° |
| C9 | C14 | C13 | C12 | 0.0° | 0.4° |
| C14 | C9 | C10 | C6 | 179.8° | 180.0° |
| C14 | C9 | C10 | C11 | 0.0° | 0.3° |
| C14 | C9 | N8 | H4 | 0.0° | 0.6° |
| C9 | N8 | C7 | H4 | 180.0° | 179.5° |
| C9 | N8 | C7 | C16 | 179.9° | 179.7° |
| C9 | N8 | C7 | C6 | 0.2° | 0.3° |
| N8 | C9 | C10 | C6 | 0.2° | 0.5° |
| N8 | C9 | C10 | C11 | 180.0° | 179.8° |
| N8 | C9 | C14 | H7 | 0.0° | 0.3° |
| C7 | N8 | C9 | C10 | 0.0° | 0.5° |
| N8 | C7 | C16 | C6 | 179.9° | 179.9° |
| N8 | C7 | C16 | C21 | 139.0° | 44.9° |
| N8 | C7 | C6 | C10 | 0.3° | 0.0° |
| N8 | C7 | C6 | C5 | 179.6° | 180.0° |
| C19 | C20 | C21 | C16 | 0.7° | 0.6° |
| C19 | C20 | C21 | H14 | 180.0° | 179.7° |
| C20 | C19 | C18 | H12 | 179.9° | 180.0° |
| C19 | C20 | C21 | H15 | 179.3° | 179.8° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | H5 | 179.9° | 180.0° |
| C12 | C13 | C14 | H7 | 179.9° | 180.0° |
| C12 | C13 | C15 | H8 | 90.0° | 89.9° |
| C12 | C13 | C15 | H9 | 30.0° | 150.0° |
| C12 | C13 | C15 | H10 | 150.0° | 30.0° |
| C9 | C10 | C6 | C7 | 0.3° | 0.3° |
| C9 | C10 | C6 | C11 | 179.8° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C9 | C10 | C6 | C5 | 179.6° | 179.7° |
| C9 | C10 | C11 | H5 | 179.9° | 179.7° |
| C10 | C9 | C14 | H7 | 179.9° | 179.7° |
| C10 | C9 | N8 | H4 | 180.0° | 180.0° |
| C7 | C16 | C21 | C20 | 179.6° | 179.7° |
| C16 | C7 | C6 | C10 | 179.8° | 180.0° |
| C16 | C7 | C6 | C5 | 0.5° | 0.0° |
| C7 | C16 | C17 | H11 | 0.5° | 0.1° |
| C7 | C16 | C21 | H15 | 0.4° | 0.0° |
| C16 | C7 | N8 | H4 | 0.1° | 0.1° |
| C21 | C16 | C7 | C6 | 41.2° | 135.0° |
| C16 | C21 | C20 | H15 | 180.0° | 179.7° |
| C21 | C16 | C17 | H11 | 179.0° | 179.8° |
| C16 | C21 | C20 | H14 | 179.3° | 179.7° |
| C7 | C6 | C10 | C5 | 179.3° | 180.0° |
| C7 | C6 | C10 | C11 | 179.9° | 180.0° |
| C7 | C6 | C5 | C22 | 92.2° | 120.0° |
| C7 | C6 | C5 | C4 | 145.5° | 120.0° |
| C7 | C6 | C5 | H3 | 25.1° | 0.0° |
| C6 | C7 | N8 | H4 | 179.8° | 179.8° |
| C21 | C20 | C19 | H13 | 179.8° | 179.7° |
| C6 | C10 | C11 | C12 | 179.7° | 180.0° |
| C10 | C6 | C5 | C22 | 86.9° | 60.0° |
| C10 | C6 | C5 | C4 | 35.3° | 60.0° |
| C10 | C6 | C5 | H3 | 155.8° | 180.0° |
| C6 | C10 | C11 | H5 | 0.3° | 0.0° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C11 | C10 | C6 | C5 | 0.6° | 0.0° |
| C10 | C11 | C12 | H6 | 179.9° | 180.0° |
| C6 | C5 | C22 | C4 | 124.6° | 120.0° |
| C6 | C5 | C22 | H3 | 117.2° | 120.0° |
| C6 | C5 | C4 | H3 | 120.4° | 120.0° |
| C6 | C5 | C4 | N2 | 78.8° | 175.0° |
| C6 | C5 | C22 | C23 | 12.7° | 120.3° |
| C6 | C5 | C22 | S26 | 166.9° | 60.0° |
| C6 | C5 | C4 | H1 | 41.6° | 55.0° |
| C6 | C5 | C4 | H2 | 160.8° | 65.0° |
| O3 | N2 | O1 | C4 | 121.7° | 179.9° |
| O3 | N2 | C4 | C5 | 10.1° | 135.0° |
| O3 | N2 | C4 | H1 | 130.5° | 105.0° |
| O3 | N2 | C4 | H2 | 110.2° | 15.1° |
| O1 | N2 | C4 | C5 | 111.2° | 45.0° |
| O1 | N2 | C4 | H1 | 9.2° | 74.9° |
| O1 | N2 | C4 | H2 | 128.4° | 165.0° |
| C22 | C5 | C4 | H3 | 118.3° | 120.0° |
| C22 | C5 | C4 | N2 | 159.9° | 65.0° |
| C5 | C22 | C23 | S26 | 179.7° | 179.8° |
| C5 | C22 | C23 | C24 | 179.8° | 180.0° |
| C5 | C22 | S26 | C25 | 179.8° | 179.9° |
| C22 | C5 | C4 | H1 | 79.7° | 175.1° |
| C22 | C5 | C4 | H2 | 39.5° | 55.0° |
| C5 | C22 | C23 | H16 | 0.2° | 0.0° |
| C5 | C4 | N2 | H1 | 120.3° | 120.0° |
| C5 | C4 | N2 | H2 | 120.4° | 120.0° |
| C4 | C5 | C22 | C23 | 111.8° | 119.7° |
| C4 | C5 | C22 | S26 | 68.5° | 60.0° |
| C5 | C4 | H1 | H2 | 118.9° | 120.0° |
| N2 | C4 | H1 | H2 | 118.9° | 120.0° |
| N2 | C4 | C5 | H3 | 41.6° | 55.0° |
| C22 | C23 | C24 | H16 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C23 | C22 | S26 | C25 | 0.2° | 0.3° |
| C23 | C22 | C5 | H3 | 129.9° | 0.3° |
| C22 | C23 | C24 | H17 | 179.9° | 180.0° |
| C24 | C23 | C22 | S26 | 0.1° | 0.2° |
| C23 | C24 | C25 | H17 | 180.0° | 179.9° |
| C23 | C24 | C25 | S26 | 0.1° | 0.3° |
| C23 | C24 | C25 | H18 | 180.0° | 180.0° |
| C22 | S26 | C25 | C24 | 0.1° | 0.3° |
| S26 | C22 | C5 | H3 | 49.7° | 180.0° |
| S26 | C22 | C23 | H16 | 179.9° | 179.8° |
| C22 | S26 | C25 | H18 | 179.9° | 179.9° |
| C24 | C25 | S26 | H18 | 180.0° | 179.7° |
| C25 | C24 | C23 | H16 | 179.9° | 179.9° |
| S26 | C25 | C24 | H17 | 179.9° | 179.8° |
| H1 | C4 | C5 | H3 | 162.0° | 65.0° |
| H2 | C4 | C5 | H3 | 78.7° | 175.0° |
| H5 | C11 | C12 | H6 | 0.1° | 0.0° |
| H8 | C15 | H9 | H10 | 119.9° | 120.0° |
| H11 | C17 | C18 | H12 | 0.5° | 0.1° |
| H12 | C18 | C19 | H13 | 0.1° | 0.0° |
| H13 | C19 | C20 | H14 | 0.2° | 0.0° |
| H14 | C20 | C21 | H15 | 0.7° | 0.0° |
| H16 | C23 | C24 | H17 | 0.1° | 0.0° |
| H17 | C24 | C25 | H18 | 0.0° | 0.0° |
