A1J1K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| O1 | C2 | doub | 1.22Å | 1.26Å | |
| C16 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.47Å | 1.51Å | |
| C2 | O28 | sing | 1.35Å | 1.25Å | |
| C3 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | N7 | sing | 1.33Å | 1.33Å | Aromatic |
| C8 | S9 | sing | 1.76Å | 1.75Å | |
| C24 | C23 | sing | 1.53Å | 1.51Å | |
| C10 | S9 | sing | 1.81Å | 1.85Å | |
| C10 | C17 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C23 | N22 | sing | 1.47Å | 1.47Å | |
| C23 | C25 | sing | 1.53Å | 1.51Å | |
| C18 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | N22 | sing | 1.40Å | 1.39Å | |
| C21 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| N22 | H14 | sing | 0.97Å | 1.00Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.08Å | 1.08Å | |
| C27 | H23 | sing | 1.08Å | 1.08Å | |
| O28 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 119.6° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C15 | C14 | H7 | 120.2° | 120.0° |
| C14 | C15 | H8 | 119.9° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C14 | C13 | H6 | 119.9° | 120.0° |
| C13 | C14 | H7 | 120.2° | 120.0° |
| C15 | C16 | C11 | 120.6° | 120.0° |
| C16 | C15 | H8 | 119.8° | 120.0° |
| C15 | C16 | H9 | 119.7° | 120.0° |
| C13 | C12 | C11 | 120.7° | 120.0° |
| C13 | C12 | H5 | 119.7° | 120.0° |
| C12 | C13 | H6 | 119.9° | 120.0° |
| O1 | C2 | C3 | 117.5° | 120.0° |
| O1 | C2 | O28 | 124.3° | 120.0° |
| C16 | C11 | C12 | 118.5° | 120.0° |
| C16 | C11 | C10 | 120.8° | 120.0° |
| C11 | C16 | H9 | 119.7° | 120.0° |
| C12 | C11 | C10 | 120.7° | 120.0° |
| C11 | C12 | H5 | 119.7° | 120.0° |
| C5 | C4 | C3 | 119.3° | 118.4° |
| C4 | C5 | C6 | 118.7° | 119.5° |
| C5 | C4 | H1 | 120.4° | 120.8° |
| C4 | C5 | H2 | 120.7° | 120.3° |
| C4 | C3 | C2 | 119.2° | 120.6° |
| C4 | C3 | C8 | 117.7° | 118.8° |
| C3 | C4 | H1 | 120.4° | 120.8° |
| C5 | C6 | N7 | 123.8° | 121.3° |
| C6 | C5 | H2 | 120.7° | 120.2° |
| C5 | C6 | H3 | 118.1° | 119.4° |
| C11 | C10 | S9 | 108.8° | 109.4° |
| C11 | C10 | C17 | 113.8° | 109.5° |
| C11 | C10 | H4 | 110.1° | 109.5° |
| C3 | C2 | O28 | 118.2° | 120.0° |
| C2 | C3 | C8 | 123.2° | 120.6° |
| C2 | O28 | H24 | 109.5° | 117.0° |
| C3 | C8 | N7 | 123.0° | 120.3° |
| C3 | C8 | S9 | 118.1° | 119.8° |
| C6 | N7 | C8 | 117.6° | 121.7° |
| N7 | C6 | H3 | 118.1° | 119.3° |
| N7 | C8 | S9 | 118.8° | 119.8° |
| C8 | S9 | C10 | 104.6° | 100.0° |
| C24 | C23 | N22 | 109.8° | 109.5° |
| C24 | C23 | C25 | 111.8° | 109.5° |
| C24 | C23 | H15 | 108.2° | 109.5° |
| C23 | C24 | H16 | 109.5° | 109.5° |
| C23 | C24 | H17 | 109.4° | 109.5° |
| C23 | C24 | H18 | 109.5° | 109.5° |
| S9 | C10 | C17 | 107.8° | 109.5° |
| S9 | C10 | H4 | 106.3° | 109.4° |
| C10 | C17 | C18 | 113.8° | 109.5° |
| C17 | C10 | H4 | 109.8° | 109.5° |
| C10 | C17 | H10 | 108.4° | 109.5° |
| C10 | C17 | H11 | 108.4° | 109.4° |
| C20 | C19 | C18 | 121.1° | 120.1° |
| C19 | C20 | C21 | 120.3° | 119.9° |
| C20 | C19 | H12 | 119.4° | 120.0° |
| C19 | C20 | H13 | 119.9° | 120.0° |
| C19 | C18 | C17 | 120.7° | 119.9° |
| C19 | C18 | C27 | 118.3° | 120.2° |
| C18 | C19 | H12 | 119.5° | 120.0° |
| C20 | C21 | N22 | 120.5° | 120.1° |
| C20 | C21 | C26 | 119.0° | 119.9° |
| C21 | C20 | H13 | 119.9° | 120.0° |
| C17 | C18 | C27 | 120.9° | 119.9° |
| C18 | C17 | H10 | 108.4° | 109.5° |
| C18 | C17 | H11 | 108.4° | 109.5° |
| N22 | C23 | C25 | 109.8° | 109.5° |
| C23 | N22 | C21 | 123.0° | 120.0° |
| C23 | N22 | H14 | 106.0° | 120.0° |
| N22 | C23 | H15 | 108.8° | 109.5° |
| C25 | C23 | H15 | 108.3° | 109.4° |
| C23 | C25 | H19 | 109.5° | 109.5° |
| C23 | C25 | H20 | 109.5° | 109.5° |
| C23 | C25 | H21 | 109.5° | 109.4° |
| C18 | C27 | C26 | 121.1° | 120.1° |
| C18 | C27 | H23 | 119.5° | 120.0° |
| N22 | C21 | C26 | 120.5° | 120.1° |
| C21 | N22 | H14 | 106.0° | 120.0° |
| C21 | C26 | C27 | 120.3° | 119.9° |
| C21 | C26 | H22 | 119.9° | 120.1° |
| C27 | C26 | H22 | 119.9° | 120.1° |
| C26 | C27 | H23 | 119.4° | 119.9° |
| H10 | C17 | H11 | 109.4° | 109.4° |
| H16 | C24 | H17 | 109.5° | 109.4° |
| H16 | C24 | H18 | 109.5° | 109.5° |
| H17 | C24 | H18 | 109.5° | 109.5° |
| H19 | C25 | H20 | 109.5° | 109.5° |
| H19 | C25 | H21 | 109.4° | 109.4° |
| H20 | C25 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H7 | 180.0° | 179.7° |
| C14 | C15 | C16 | H8 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C14 | C15 | C16 | C11 | 0.0° | 0.5° |
| C15 | C14 | C13 | H6 | 180.0° | 180.0° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.2° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.1° |
| C14 | C13 | C12 | H5 | 180.0° | 179.9° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C15 | C16 | C11 | H9 | 180.0° | 179.5° |
| C15 | C16 | C11 | C12 | 0.0° | 0.5° |
| C15 | C16 | C11 | C10 | 178.4° | 179.7° |
| C16 | C15 | C14 | H7 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.0° | 0.3° |
| C13 | C12 | C11 | H5 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 178.5° | 179.9° |
| C12 | C13 | C14 | H7 | 180.0° | 179.7° |
| O1 | C2 | C3 | C4 | 60.3° | 179.7° |
| O1 | C2 | C3 | O28 | 179.6° | 179.8° |
| O1 | C2 | C3 | C8 | 120.4° | 0.0° |
| O1 | C2 | O28 | H24 | 0.0° | 0.1° |
| C16 | C11 | C12 | C10 | 178.5° | 179.8° |
| C16 | C11 | C10 | S9 | 32.7° | 59.8° |
| C16 | C11 | C10 | C17 | 87.4° | 60.3° |
| C16 | C11 | C10 | H4 | 148.9° | 179.7° |
| C16 | C11 | C12 | H5 | 180.0° | 179.8° |
| C11 | C16 | C15 | H8 | 180.0° | 179.7° |
| C12 | C11 | C10 | S9 | 148.8° | 120.0° |
| C12 | C11 | C10 | C17 | 91.1° | 120.0° |
| C12 | C11 | C10 | H4 | 32.7° | 0.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C12 | C11 | C16 | H9 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 179.2° | 180.0° |
| C5 | C4 | C3 | C8 | 0.1° | 0.3° |
| C4 | C5 | C6 | N7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C2 | C8 | 179.2° | 179.7° |
| C4 | C3 | C2 | O28 | 120.1° | 0.5° |
| C4 | C3 | C8 | N7 | 0.0° | 0.6° |
| C4 | C3 | C8 | S9 | 178.7° | 179.7° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C5 | C6 | N7 | H3 | 180.0° | 180.0° |
| C5 | C6 | N7 | C8 | 0.0° | 0.3° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C11 | C10 | S9 | C8 | 57.0° | 65.0° |
| C11 | C10 | S9 | C17 | 123.8° | 120.0° |
| C11 | C10 | S9 | H4 | 118.5° | 120.0° |
| C11 | C10 | C17 | H4 | 123.9° | 120.0° |
| C11 | C10 | C17 | C18 | 72.0° | 175.0° |
| C10 | C11 | C12 | H5 | 1.5° | 0.0° |
| C10 | C11 | C16 | H9 | 1.5° | 0.2° |
| C11 | C10 | C17 | H10 | 48.6° | 55.0° |
| C11 | C10 | C17 | H11 | 167.3° | 65.0° |
| C2 | C3 | C8 | N7 | 179.2° | 179.7° |
| C2 | C3 | C8 | S9 | 0.5° | 0.0° |
| C2 | C3 | C4 | H1 | 0.8° | 0.1° |
| C3 | C2 | O28 | H24 | 179.6° | 179.7° |
| O28 | C2 | C3 | C8 | 59.2° | 179.8° |
| C3 | C8 | N7 | C6 | 0.0° | 0.6° |
| C3 | C8 | N7 | S9 | 178.7° | 179.7° |
| C3 | C8 | S9 | C10 | 143.3° | 180.0° |
| C8 | C3 | C4 | H1 | 179.9° | 179.8° |
| C6 | N7 | C8 | S9 | 178.7° | 179.7° |
| N7 | C6 | C5 | H2 | 180.0° | 179.9° |
| N7 | C8 | S9 | C10 | 37.9° | 0.3° |
| C8 | N7 | C6 | H3 | 180.0° | 179.7° |
| C8 | S9 | C10 | C17 | 179.2° | 175.0° |
| C8 | S9 | C10 | H4 | 61.5° | 55.0° |
| C24 | C23 | N22 | C25 | 123.4° | 120.0° |
| C24 | C23 | N22 | H15 | 118.3° | 120.0° |
| C24 | C23 | C25 | H15 | 119.1° | 120.0° |
| C24 | C23 | N22 | C21 | 102.6° | 155.0° |
| C24 | C23 | N22 | H14 | 19.2° | 25.0° |
| C23 | C24 | H16 | H17 | 120.0° | 120.0° |
| C23 | C24 | H16 | H18 | 120.0° | 120.0° |
| C23 | C24 | H17 | H18 | 120.0° | 120.0° |
| C24 | C23 | C25 | H19 | 180.0° | 179.9° |
| C24 | C23 | C25 | H20 | 60.0° | 60.0° |
| C24 | C23 | C25 | H21 | 60.0° | 60.0° |
| S9 | C10 | C17 | H4 | 115.4° | 120.0° |
| S9 | C10 | C17 | C18 | 167.3° | 65.0° |
| S9 | C10 | C17 | H10 | 72.1° | 175.0° |
| S9 | C10 | C17 | H11 | 46.7° | 55.0° |
| C10 | C17 | C18 | C19 | 108.7° | 89.7° |
| C10 | C17 | C18 | H10 | 120.7° | 120.0° |
| C10 | C17 | C18 | H11 | 120.7° | 120.0° |
| C10 | C17 | C18 | C27 | 75.7° | 90.0° |
| C10 | C17 | H10 | H11 | 118.1° | 119.9° |
| C20 | C19 | C18 | H12 | 180.0° | 179.9° |
| C19 | C20 | C21 | H13 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 175.5° | 180.0° |
| C20 | C19 | C18 | C27 | 0.2° | 0.3° |
| C19 | C20 | C21 | N22 | 178.5° | 179.9° |
| C19 | C20 | C21 | C26 | 0.0° | 0.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C17 | C27 | 175.6° | 179.7° |
| C19 | C18 | C27 | C26 | 0.2° | 0.6° |
| C19 | C18 | C17 | H10 | 11.9° | 150.3° |
| C19 | C18 | C17 | H11 | 130.6° | 30.3° |
| C18 | C19 | C20 | H13 | 179.9° | 180.0° |
| C19 | C18 | C27 | H23 | 179.8° | 179.7° |
| C20 | C21 | N22 | C23 | 5.2° | 180.0° |
| C20 | C21 | N22 | C26 | 178.5° | 180.0° |
| C20 | C21 | C26 | C27 | 0.0° | 0.3° |
| C21 | C20 | C19 | H12 | 179.9° | 179.9° |
| C20 | C21 | N22 | H14 | 116.7° | 0.0° |
| C20 | C21 | C26 | H22 | 180.0° | 180.0° |
| C17 | C18 | C27 | C26 | 175.5° | 179.7° |
| C18 | C17 | C10 | H4 | 51.9° | 55.0° |
| C18 | C17 | H10 | H11 | 118.0° | 120.0° |
| C17 | C18 | C19 | H12 | 4.5° | 0.1° |
| C17 | C18 | C27 | H23 | 4.5° | 0.1° |
| N22 | C23 | C25 | H15 | 118.7° | 120.0° |
| C23 | N22 | C21 | H14 | 121.8° | 180.0° |
| C23 | N22 | C21 | C26 | 173.3° | 0.1° |
| N22 | C23 | C24 | H16 | 180.0° | 60.0° |
| N22 | C23 | C24 | H17 | 60.0° | 180.0° |
| N22 | C23 | C24 | H18 | 60.0° | 60.0° |
| N22 | C23 | C25 | H19 | 57.8° | 59.9° |
| N22 | C23 | C25 | H20 | 62.2° | 180.0° |
| N22 | C23 | C25 | H21 | 177.8° | 60.0° |
| C25 | C23 | N22 | C21 | 134.0° | 85.0° |
| C25 | C23 | N22 | H14 | 104.2° | 95.0° |
| C25 | C23 | C24 | H16 | 57.8° | 60.0° |
| C25 | C23 | C24 | H17 | 62.2° | 60.0° |
| C25 | C23 | C24 | H18 | 177.8° | 180.0° |
| C23 | C25 | H19 | H20 | 120.0° | 120.1° |
| C23 | C25 | H19 | H21 | 120.0° | 119.9° |
| C23 | C25 | H20 | H21 | 120.0° | 120.0° |
| C18 | C27 | C26 | C21 | 0.1° | 0.6° |
| C18 | C27 | C26 | H23 | 180.0° | 179.7° |
| C27 | C18 | C17 | H10 | 163.7° | 30.0° |
| C27 | C18 | C17 | H11 | 45.0° | 150.0° |
| C27 | C18 | C19 | H12 | 179.8° | 179.8° |
| C18 | C27 | C26 | H22 | 179.9° | 179.7° |
| N22 | C21 | C26 | C27 | 178.4° | 179.7° |
| N22 | C21 | C20 | H13 | 1.5° | 0.0° |
| C21 | N22 | C23 | H15 | 15.6° | 34.9° |
| N22 | C21 | C26 | H22 | 1.6° | 0.0° |
| C21 | C26 | C27 | H22 | 180.0° | 179.7° |
| C26 | C21 | C20 | H13 | 180.0° | 180.0° |
| C26 | C21 | N22 | H14 | 64.9° | 180.0° |
| C21 | C26 | C27 | H23 | 180.0° | 179.8° |
| H1 | C4 | C5 | H2 | 0.0° | 0.0° |
| H2 | C5 | C6 | H3 | 0.0° | 0.1° |
| H4 | C10 | C17 | H10 | 172.5° | 65.1° |
| H4 | C10 | C17 | H11 | 68.7° | 175.0° |
| H5 | C12 | C13 | H6 | 0.0° | 0.1° |
| H6 | C13 | C14 | H7 | 0.0° | 0.3° |
| H7 | C14 | C15 | H8 | 0.0° | 0.3° |
| H8 | C15 | C16 | H9 | 0.0° | 0.2° |
| H12 | C19 | C20 | H13 | 0.1° | 0.1° |
| H14 | N22 | C23 | H15 | 137.5° | 145.0° |
| H15 | C23 | C24 | H16 | 61.3° | 180.0° |
| H15 | C23 | C24 | H17 | 178.7° | 60.0° |
| H15 | C23 | C24 | H18 | 58.7° | 60.0° |
| H15 | C23 | C25 | H19 | 60.8° | 60.0° |
| H15 | C23 | C25 | H20 | 179.1° | 60.0° |
| H15 | C23 | C25 | H21 | 59.1° | 179.9° |
| H16 | C24 | H17 | H18 | 120.0° | 120.0° |
| H19 | C25 | H20 | H21 | 120.0° | 120.0° |
| H22 | C26 | C27 | H23 | 0.0° | 0.0° |
