1AI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C19 | N9 | sing | 1.46Å | 1.46Å | |
| C24 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| N9 | C7 | sing | 1.35Å | 1.34Å | |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | O8 | doub | 1.22Å | 1.23Å | |
| C7 | C2 | sing | 1.48Å | 1.50Å | |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.51Å | 1.51Å | |
| C2 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| N10 | C3 | sing | 1.38Å | 1.35Å | |
| N10 | C11 | sing | 1.47Å | 1.45Å | |
| C3 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| N4 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C18 | sing | 1.51Å | 1.51Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å | |
| N10 | H21 | sing | 0.97Å | 1.00Å | |
| N9 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C25 | C20 | 120.9° | 120.0° |
| C25 | C24 | C23 | 119.9° | 120.0° |
| C25 | C24 | H14 | 120.0° | 120.0° |
| C24 | C25 | H15 | 119.5° | 120.0° |
| C25 | C20 | C19 | 120.4° | 120.0° |
| C25 | C20 | C21 | 119.4° | 120.0° |
| C20 | C25 | H15 | 119.6° | 120.0° |
| C20 | C19 | N9 | 113.1° | 109.5° |
| C19 | C20 | C21 | 120.2° | 120.0° |
| C20 | C19 | H10 | 108.6° | 109.5° |
| C20 | C19 | H11 | 108.6° | 109.4° |
| C19 | N9 | C7 | 122.0° | 120.0° |
| N9 | C19 | H10 | 108.6° | 109.5° |
| N9 | C19 | H11 | 108.6° | 109.5° |
| C19 | N9 | H22 | 119.0° | 120.0° |
| C24 | C23 | C22 | 119.9° | 120.0° |
| C24 | C23 | H13 | 120.1° | 119.9° |
| C23 | C24 | H14 | 120.0° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C16 | C15 | C14 | 119.9° | 120.0° |
| C16 | C15 | H4 | 120.1° | 120.0° |
| C15 | C16 | H5 | 120.0° | 120.0° |
| C16 | C17 | C12 | 120.8° | 120.0° |
| C17 | C16 | H5 | 120.0° | 120.0° |
| C16 | C17 | H6 | 119.6° | 120.0° |
| C20 | C21 | C22 | 118.6° | 120.0° |
| C20 | C21 | C26 | 121.7° | 120.0° |
| N9 | C7 | O8 | 123.0° | 120.0° |
| N9 | C7 | C2 | 115.4° | 120.0° |
| C7 | N9 | H22 | 119.0° | 120.0° |
| C15 | C14 | C13 | 121.4° | 120.0° |
| C15 | C14 | H3 | 119.3° | 120.0° |
| C14 | C15 | H4 | 120.1° | 120.0° |
| C17 | C12 | C13 | 119.5° | 120.0° |
| C17 | C12 | C11 | 120.4° | 120.0° |
| C12 | C17 | H6 | 119.6° | 120.0° |
| C23 | C22 | C21 | 121.3° | 120.0° |
| C23 | C22 | H12 | 119.3° | 120.0° |
| C22 | C23 | H13 | 120.1° | 120.0° |
| O8 | C7 | C2 | 121.5° | 120.0° |
| C7 | C2 | N1 | 115.8° | 120.2° |
| C7 | C2 | C3 | 122.8° | 120.1° |
| C22 | C21 | C26 | 119.7° | 120.0° |
| C21 | C22 | H12 | 119.4° | 120.0° |
| C21 | C26 | H16 | 109.5° | 109.5° |
| C21 | C26 | H17 | 109.5° | 109.5° |
| C21 | C26 | H18 | 109.5° | 109.5° |
| N1 | C2 | C3 | 121.4° | 119.7° |
| C2 | N1 | C6 | 116.2° | 120.0° |
| C2 | C3 | N10 | 119.5° | 120.2° |
| C2 | C3 | N4 | 122.2° | 119.6° |
| N1 | C6 | C5 | 122.2° | 120.3° |
| N1 | C6 | H20 | 118.9° | 119.8° |
| C3 | N10 | C11 | 123.1° | 119.9° |
| N10 | C3 | N4 | 118.3° | 120.2° |
| C3 | N10 | H21 | 106.0° | 120.0° |
| N10 | C11 | C12 | 113.4° | 109.4° |
| N10 | C11 | H1 | 108.5° | 109.4° |
| N10 | C11 | H2 | 108.5° | 109.5° |
| C11 | N10 | H21 | 106.0° | 120.0° |
| C3 | N4 | C5 | 115.8° | 120.0° |
| C14 | C13 | C12 | 118.5° | 120.0° |
| C14 | C13 | C18 | 119.7° | 120.0° |
| C13 | C14 | H3 | 119.3° | 120.0° |
| C13 | C12 | C11 | 120.2° | 120.0° |
| C12 | C13 | C18 | 121.8° | 120.0° |
| C12 | C11 | H1 | 108.5° | 109.5° |
| C12 | C11 | H2 | 108.5° | 109.5° |
| C6 | C5 | N4 | 122.3° | 120.4° |
| C6 | C5 | H19 | 118.9° | 119.9° |
| C5 | C6 | H20 | 118.9° | 119.8° |
| N4 | C5 | H19 | 118.9° | 119.8° |
| C13 | C18 | H7 | 109.5° | 109.5° |
| C13 | C18 | H8 | 109.5° | 109.5° |
| C13 | C18 | H9 | 109.5° | 109.5° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H7 | C18 | H8 | 109.4° | 109.4° |
| H7 | C18 | H9 | 109.5° | 109.4° |
| H8 | C18 | H9 | 109.5° | 109.4° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H16 | C26 | H17 | 109.5° | 109.5° |
| H16 | C26 | H18 | 109.5° | 109.4° |
| H17 | C26 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C25 | C20 | H15 | 180.0° | 179.5° |
| C24 | C25 | C20 | C19 | 179.8° | 179.7° |
| C25 | C24 | C23 | H14 | 180.0° | 179.7° |
| C24 | C25 | C20 | C21 | 0.1° | 0.5° |
| C25 | C24 | C23 | C22 | 0.0° | 0.3° |
| C25 | C24 | C23 | H13 | 180.0° | 179.7° |
| C25 | C20 | C19 | C21 | 179.9° | 179.8° |
| C25 | C20 | C19 | N9 | 81.8° | 100.2° |
| C20 | C25 | C24 | C23 | 0.0° | 0.6° |
| C25 | C20 | C21 | C22 | 0.1° | 0.3° |
| C25 | C20 | C21 | C26 | 179.8° | 179.8° |
| C25 | C20 | C19 | H10 | 157.7° | 19.8° |
| C25 | C20 | C19 | H11 | 38.8° | 139.7° |
| C20 | C25 | C24 | H14 | 180.0° | 179.8° |
| C20 | C19 | N9 | H10 | 120.5° | 120.0° |
| C20 | C19 | N9 | H11 | 120.5° | 120.0° |
| C20 | C19 | N9 | C7 | 112.3° | 180.0° |
| C19 | C20 | C21 | C22 | 179.8° | 180.0° |
| C19 | C20 | C21 | C26 | 0.3° | 0.0° |
| C20 | C19 | H10 | H11 | 118.4° | 120.0° |
| C19 | C20 | C25 | H15 | 0.2° | 0.2° |
| C20 | C19 | N9 | H22 | 67.7° | 0.0° |
| N9 | C19 | C20 | C21 | 98.1° | 80.0° |
| C19 | N9 | C7 | H22 | 180.0° | 180.0° |
| C19 | N9 | C7 | O8 | 6.1° | 0.0° |
| C19 | N9 | C7 | C2 | 173.9° | 180.0° |
| N9 | C19 | H10 | H11 | 118.4° | 120.0° |
| C24 | C23 | C22 | H13 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.0° | 0.1° |
| C24 | C23 | C22 | H12 | 179.9° | 180.0° |
| C23 | C24 | C25 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | H5 | 180.0° | 179.8° |
| C16 | C15 | C14 | H4 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 0.0° | 0.6° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H3 | 179.9° | 180.0° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.3° |
| C16 | C17 | C12 | H6 | 180.0° | 179.5° |
| C16 | C17 | C12 | C13 | 0.0° | 0.6° |
| C16 | C17 | C12 | C11 | 179.9° | 179.7° |
| C17 | C16 | C15 | H4 | 180.0° | 179.7° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | C26 | 179.9° | 179.9° |
| C21 | C20 | C19 | H10 | 22.4° | 160.0° |
| C21 | C20 | C19 | H11 | 141.4° | 40.0° |
| C20 | C21 | C22 | H12 | 179.9° | 180.0° |
| C21 | C20 | C25 | H15 | 180.0° | 180.0° |
| C20 | C21 | C26 | H16 | 90.1° | 90.0° |
| C20 | C21 | C26 | H17 | 149.9° | 150.0° |
| C20 | C21 | C26 | H18 | 30.0° | 30.0° |
| N9 | C7 | O8 | C2 | 180.0° | 180.0° |
| N9 | C7 | C2 | N1 | 28.8° | 5.2° |
| N9 | C7 | C2 | C3 | 151.3° | 174.5° |
| C7 | N9 | C19 | H10 | 8.3° | 60.0° |
| C7 | N9 | C19 | H11 | 127.2° | 60.0° |
| C15 | C14 | C13 | H3 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | NaN° |
| C15 | C14 | C13 | C18 | 179.7° | 180.0° |
| C14 | C15 | C16 | H5 | 180.0° | 180.0° |
| C17 | C12 | C11 | N10 | 21.1° | 100.2° |
| C17 | C12 | C13 | C14 | 0.1° | 0.3° |
| C17 | C12 | C13 | C11 | 179.9° | 179.7° |
| C17 | C12 | C13 | C18 | 179.8° | 179.7° |
| C17 | C12 | C11 | H1 | 141.7° | 19.7° |
| C17 | C12 | C11 | H2 | 99.4° | 139.7° |
| C12 | C17 | C16 | H5 | 180.0° | 179.7° |
| C23 | C22 | C21 | H12 | 180.0° | 180.0° |
| C23 | C22 | C21 | C26 | 179.8° | 180.0° |
| C22 | C23 | C24 | H14 | 180.0° | 180.0° |
| O8 | C7 | C2 | N1 | 151.2° | 174.8° |
| O8 | C7 | C2 | C3 | 28.7° | 5.5° |
| O8 | C7 | N9 | H22 | 173.9° | 180.0° |
| C7 | C2 | N1 | C3 | 179.9° | 179.7° |
| C7 | C2 | N1 | C6 | 179.8° | 179.7° |
| C7 | C2 | C3 | N10 | 0.4° | 0.3° |
| C7 | C2 | C3 | N4 | 179.7° | 179.7° |
| C2 | C7 | N9 | H22 | 6.2° | 0.0° |
| C21 | C22 | C23 | H13 | 180.0° | 180.0° |
| C22 | C21 | C26 | H16 | 90.1° | 90.1° |
| C22 | C21 | C26 | H17 | 30.0° | 30.0° |
| C22 | C21 | C26 | H18 | 149.9° | 150.0° |
| C26 | C21 | C22 | H12 | 0.2° | 0.1° |
| C21 | C26 | H16 | H17 | 120.0° | 120.0° |
| C21 | C26 | H16 | H18 | 120.0° | 120.0° |
| C21 | C26 | H17 | H18 | 120.0° | 120.0° |
| N1 | C2 | C3 | N10 | 179.7° | 180.0° |
| N1 | C2 | C3 | N4 | 0.2° | 0.0° |
| C2 | N1 | C6 | C5 | 0.0° | 0.1° |
| C2 | N1 | C6 | H20 | 180.0° | 180.0° |
| C3 | C2 | N1 | C6 | 0.1° | 0.0° |
| C2 | C3 | N10 | N4 | 179.9° | 180.0° |
| C2 | C3 | N10 | C11 | 152.8° | 174.7° |
| C2 | C3 | N4 | C5 | 0.2° | 0.0° |
| C2 | C3 | N10 | H21 | 30.9° | 5.4° |
| N1 | C6 | C5 | H20 | 180.0° | 180.0° |
| N1 | C6 | C5 | N4 | 0.0° | 0.0° |
| N1 | C6 | C5 | H19 | 180.0° | 179.9° |
| C3 | N10 | C11 | H21 | 121.9° | 179.9° |
| C3 | N10 | C11 | C12 | 120.9° | 180.0° |
| N10 | C3 | N4 | C5 | 179.7° | 180.0° |
| C3 | N10 | C11 | H1 | 0.3° | 60.1° |
| C3 | N10 | C11 | H2 | 118.6° | 60.0° |
| C11 | N10 | C3 | N4 | 27.3° | 5.4° |
| N10 | C11 | C12 | C13 | 158.7° | 80.1° |
| N10 | C11 | C12 | H1 | 120.6° | 119.9° |
| N10 | C11 | C12 | H2 | 120.6° | 120.0° |
| N10 | C11 | H1 | H2 | 118.2° | 120.0° |
| C3 | N4 | C5 | C6 | 0.1° | 0.0° |
| C3 | N4 | C5 | H19 | 179.9° | 180.0° |
| N4 | C3 | N10 | H21 | 149.2° | 174.6° |
| C14 | C13 | C12 | C18 | 179.8° | 180.0° |
| C14 | C13 | C12 | C11 | 179.9° | 180.0° |
| C13 | C14 | C15 | H4 | 179.9° | 180.0° |
| C14 | C13 | C18 | H7 | 90.0° | 90.0° |
| C14 | C13 | C18 | H8 | 150.1° | 30.0° |
| C14 | C13 | C18 | H9 | 30.1° | 150.0° |
| C13 | C12 | C11 | H1 | 38.2° | 160.0° |
| C13 | C12 | C11 | H2 | 80.7° | 40.0° |
| C12 | C13 | C14 | H3 | 179.9° | 180.0° |
| C13 | C12 | C17 | H6 | 180.0° | 180.0° |
| C12 | C13 | C18 | H7 | 89.9° | 90.0° |
| C12 | C13 | C18 | H8 | 30.1° | 150.0° |
| C12 | C13 | C18 | H9 | 150.1° | 30.0° |
| C11 | C12 | C13 | C18 | 0.1° | 0.0° |
| C12 | C11 | H1 | H2 | 118.2° | 120.0° |
| C11 | C12 | C17 | H6 | 0.1° | 0.3° |
| C12 | C11 | N10 | H21 | 117.2° | 0.1° |
| C6 | C5 | N4 | H19 | 180.0° | 180.0° |
| N4 | C5 | C6 | H20 | 180.0° | 180.0° |
| C18 | C13 | C14 | H3 | 0.2° | 0.0° |
| C13 | C18 | H7 | H8 | 120.0° | 120.1° |
| C13 | C18 | H7 | H9 | 120.0° | 120.0° |
| C13 | C18 | H8 | H9 | 120.0° | 120.0° |
| H1 | C11 | N10 | H21 | 122.2° | 120.0° |
| H2 | C11 | N10 | H21 | 3.3° | 120.0° |
| H3 | C14 | C15 | H4 | 0.1° | 0.0° |
| H4 | C15 | C16 | H5 | 0.0° | 0.0° |
| H5 | C16 | C17 | H6 | 0.0° | 0.2° |
| H7 | C18 | H8 | H9 | 120.0° | 119.9° |
| H10 | C19 | N9 | H22 | 171.7° | 120.0° |
| H11 | C19 | N9 | H22 | 52.8° | 120.0° |
| H12 | C22 | C23 | H13 | 0.1° | 0.0° |
| H13 | C23 | C24 | H14 | 0.0° | 0.0° |
| H14 | C24 | C25 | H15 | 0.0° | 0.3° |
| H16 | C26 | H17 | H18 | 120.0° | 119.9° |
| H19 | C5 | C6 | H20 | 0.0° | 0.0° |
