A1DE3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C24 | sing | 1.53Å | 1.51Å | |
| C25 | C24 | sing | 1.53Å | 1.51Å | |
| C24 | C6 | sing | 1.51Å | 1.49Å | |
| N5 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| N5 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | N8 | sing | 1.40Å | 1.40Å | |
| C7 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| N8 | C9 | sing | 1.39Å | 1.40Å | |
| C9 | N10 | doub | 1.32Å | 1.36Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| N10 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.46Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.34Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.41Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.37Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N17 | sing | 1.37Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | N17 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| N17 | C18 | sing | 1.47Å | 1.45Å | |
| C18 | C19 | sing | 1.51Å | 1.49Å | |
| C22 | N21 | sing | 1.47Å | 1.44Å | |
| C19 | N21 | sing | 1.35Å | 1.37Å | |
| C19 | O20 | doub | 1.21Å | 1.22Å | |
| N21 | C23 | sing | 1.46Å | 1.44Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.08Å | 1.08Å | |
| N8 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C24 | C25 | 109.6° | 109.4° |
| C26 | C24 | C6 | 108.3° | 109.5° |
| C26 | C24 | H6 | 110.0° | 109.5° |
| C24 | C26 | H7 | 109.5° | 109.5° |
| C24 | C26 | H8 | 109.5° | 109.4° |
| C24 | C26 | H9 | 109.5° | 109.5° |
| C25 | C24 | C6 | 108.7° | 109.5° |
| C25 | C24 | H6 | 110.0° | 109.5° |
| C24 | C25 | H21 | 109.5° | 109.5° |
| C24 | C25 | H22 | 109.5° | 109.5° |
| C24 | C25 | H23 | 109.5° | 109.5° |
| C24 | C6 | N5 | 117.1° | 119.7° |
| C24 | C6 | C7 | 119.2° | 119.6° |
| C6 | C24 | H6 | 110.2° | 109.5° |
| C6 | N5 | C4 | 116.7° | 121.8° |
| N5 | C6 | C7 | 123.7° | 120.6° |
| N5 | C4 | C3 | 123.9° | 120.9° |
| N5 | C4 | H1 | 118.0° | 119.5° |
| C6 | C7 | N8 | 121.0° | 120.5° |
| C6 | C7 | C2 | 118.0° | 119.0° |
| C4 | C3 | C2 | 117.8° | 119.2° |
| C3 | C4 | H1 | 118.0° | 119.6° |
| C4 | C3 | H24 | 121.1° | 120.3° |
| N8 | C7 | C2 | 121.0° | 120.5° |
| C7 | N8 | C9 | 122.4° | 120.0° |
| C7 | N8 | H25 | 118.8° | 119.9° |
| C7 | C2 | C3 | 119.8° | 118.4° |
| C7 | C2 | C1 | 120.1° | 120.8° |
| N8 | C9 | N10 | 118.8° | 120.1° |
| N8 | C9 | C14 | 122.7° | 120.1° |
| C9 | N8 | H25 | 118.8° | 120.0° |
| N10 | C9 | C14 | 118.5° | 119.8° |
| C9 | N10 | C11 | 120.6° | 122.1° |
| C9 | C14 | C15 | 134.4° | 135.0° |
| C9 | C14 | C13 | 118.9° | 119.0° |
| N10 | C11 | C12 | 125.0° | 121.8° |
| N10 | C11 | H13 | 117.5° | 119.1° |
| C14 | C15 | C16 | 108.1° | 106.9° |
| C15 | C14 | C13 | 106.7° | 106.0° |
| C14 | C15 | H2 | 126.0° | 126.5° |
| C15 | C16 | N17 | 107.5° | 109.9° |
| C16 | C15 | H2 | 126.0° | 126.6° |
| C15 | C16 | H15 | 126.3° | 125.0° |
| C14 | C13 | C12 | 123.2° | 118.1° |
| C14 | C13 | N17 | 107.2° | 107.3° |
| C11 | C12 | C13 | 113.8° | 119.1° |
| C12 | C11 | H13 | 117.5° | 119.2° |
| C11 | C12 | H14 | 123.1° | 120.4° |
| C3 | C2 | C1 | 120.0° | 120.8° |
| C2 | C3 | H24 | 121.1° | 120.5° |
| C16 | N17 | C13 | 110.5° | 109.9° |
| C16 | N17 | C18 | 125.0° | 125.1° |
| N17 | C16 | H15 | 126.2° | 125.1° |
| C12 | C13 | N17 | 129.7° | 134.6° |
| C13 | C12 | H14 | 123.1° | 120.5° |
| C13 | N17 | C18 | 124.4° | 125.0° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| N17 | C18 | C19 | 108.2° | 109.5° |
| N17 | C18 | H16 | 109.8° | 109.5° |
| N17 | C18 | H17 | 109.8° | 109.5° |
| C18 | C19 | N21 | 111.9° | 120.0° |
| C18 | C19 | O20 | 122.8° | 120.0° |
| C19 | C18 | H16 | 109.8° | 109.4° |
| C19 | C18 | H17 | 109.8° | 109.5° |
| C22 | N21 | C19 | 120.8° | 119.9° |
| C22 | N21 | C23 | 119.1° | 120.0° |
| N21 | C22 | H3 | 109.5° | 109.4° |
| N21 | C22 | H4 | 109.5° | 109.5° |
| N21 | C22 | H5 | 109.5° | 109.5° |
| N21 | C19 | O20 | 125.3° | 120.0° |
| C19 | N21 | C23 | 120.1° | 120.0° |
| N21 | C23 | H18 | 109.5° | 109.5° |
| N21 | C23 | H19 | 109.5° | 109.5° |
| N21 | C23 | H20 | 109.4° | 109.5° |
| H3 | C22 | H4 | 109.5° | 109.5° |
| H3 | C22 | H5 | 109.5° | 109.5° |
| H4 | C22 | H5 | 109.5° | 109.5° |
| H7 | C26 | H8 | 109.5° | 109.5° |
| H7 | C26 | H9 | 109.5° | 109.5° |
| H8 | C26 | H9 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.4° | 109.4° |
| H18 | C23 | H20 | 109.5° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.5° |
| H21 | C25 | H22 | 109.4° | 109.5° |
| H21 | C25 | H23 | 109.5° | 109.5° |
| H22 | C25 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C24 | C25 | C6 | 118.2° | 120.0° |
| C26 | C24 | C25 | H6 | 121.0° | 120.0° |
| C26 | C24 | C6 | H6 | 120.4° | 120.0° |
| C26 | C24 | C6 | N5 | 22.0° | 59.7° |
| C26 | C24 | C6 | C7 | 157.8° | 120.0° |
| C24 | C26 | H7 | H8 | 120.0° | 120.0° |
| C24 | C26 | H7 | H9 | 120.0° | 120.0° |
| C24 | C26 | H8 | H9 | 120.0° | 120.0° |
| C26 | C24 | C25 | H21 | 180.0° | 180.0° |
| C26 | C24 | C25 | H22 | 60.0° | 60.0° |
| C26 | C24 | C25 | H23 | 60.0° | 60.0° |
| C25 | C24 | C6 | H6 | 120.6° | 120.0° |
| C25 | C24 | C6 | N5 | 97.0° | 60.3° |
| C25 | C24 | C6 | C7 | 83.1° | 120.0° |
| C25 | C24 | C26 | H7 | 180.0° | 60.0° |
| C25 | C24 | C26 | H8 | 60.0° | 180.0° |
| C25 | C24 | C26 | H9 | 60.0° | 60.0° |
| C24 | C25 | H21 | H22 | 120.0° | 120.0° |
| C24 | C25 | H21 | H23 | 120.0° | 120.0° |
| C24 | C25 | H22 | H23 | 120.0° | 120.0° |
| C24 | C6 | N5 | C7 | 179.8° | 179.7° |
| C24 | C6 | N5 | C4 | 180.0° | 179.7° |
| C24 | C6 | C7 | N8 | 0.3° | 0.0° |
| C24 | C6 | C7 | C2 | 179.9° | 180.0° |
| C6 | C24 | C26 | H7 | 61.6° | 180.0° |
| C6 | C24 | C26 | H8 | 58.4° | 60.0° |
| C6 | C24 | C26 | H9 | 178.4° | 59.9° |
| C6 | C24 | C25 | H21 | 61.8° | 60.0° |
| C6 | C24 | C25 | H22 | 178.3° | 180.0° |
| C6 | C24 | C25 | H23 | 58.2° | 60.0° |
| C6 | N5 | C4 | C3 | 0.0° | 0.0° |
| N5 | C6 | C7 | N8 | 179.8° | 179.7° |
| N5 | C6 | C7 | C2 | 0.3° | 0.3° |
| C6 | N5 | C4 | H1 | 180.0° | 179.7° |
| N5 | C6 | C24 | H6 | 142.4° | 179.7° |
| C4 | N5 | C6 | C7 | 0.2° | 0.1° |
| N5 | C4 | C3 | H1 | 180.0° | 179.6° |
| N5 | C4 | C3 | C2 | 0.1° | 0.3° |
| N5 | C4 | C3 | H24 | 179.9° | 179.7° |
| C6 | C7 | N8 | C2 | 179.5° | 180.0° |
| C6 | C7 | N8 | C9 | 100.0° | 117.3° |
| C6 | C7 | C2 | C3 | 0.2° | 0.5° |
| C6 | C7 | C2 | C1 | 179.8° | 179.9° |
| C7 | C6 | C24 | H6 | 37.4° | 0.0° |
| C6 | C7 | N8 | H25 | 80.0° | 62.6° |
| C4 | C3 | C2 | C7 | 0.0° | 0.5° |
| C4 | C3 | C2 | H24 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 180.0° | 180.0° |
| C7 | N8 | C9 | H25 | 180.0° | 180.0° |
| C7 | N8 | C9 | N10 | 179.8° | 5.2° |
| C7 | N8 | C9 | C14 | 0.2° | 174.4° |
| N8 | C7 | C2 | C3 | 179.7° | 179.5° |
| N8 | C7 | C2 | C1 | 0.3° | 0.0° |
| C2 | C7 | N8 | C9 | 80.5° | 62.6° |
| C7 | C2 | C3 | C1 | 180.0° | 179.5° |
| C7 | C2 | C1 | H10 | 90.0° | 96.4° |
| C7 | C2 | C1 | H11 | 150.0° | 143.6° |
| C7 | C2 | C1 | H12 | 30.0° | 23.6° |
| C7 | C2 | C3 | H24 | 180.0° | 179.5° |
| C2 | C7 | N8 | H25 | 99.5° | 117.4° |
| N8 | C9 | N10 | C14 | 180.0° | 179.6° |
| N8 | C9 | N10 | C11 | 179.9° | 180.0° |
| N8 | C9 | C14 | C15 | 0.1° | 0.4° |
| N8 | C9 | C14 | C13 | 179.9° | 179.6° |
| N10 | C9 | C14 | C15 | 179.9° | 180.0° |
| N10 | C9 | C14 | C13 | 0.0° | 0.0° |
| C9 | N10 | C11 | C12 | 0.1° | 0.7° |
| C9 | N10 | C11 | H13 | 179.9° | 179.9° |
| N10 | C9 | N8 | H25 | 0.2° | 174.8° |
| C14 | C9 | N10 | C11 | 0.1° | 0.4° |
| C9 | C14 | C15 | C13 | 180.0° | 180.0° |
| C9 | C14 | C15 | C16 | 180.0° | 179.9° |
| C9 | C14 | C13 | C12 | 0.0° | 0.0° |
| C9 | C14 | C13 | N17 | 180.0° | 179.8° |
| C9 | C14 | C15 | H2 | 0.0° | 0.0° |
| C14 | C9 | N8 | H25 | 179.8° | 5.6° |
| N10 | C11 | C12 | H13 | 180.0° | 179.4° |
| N10 | C11 | C12 | C13 | 0.0° | 0.6° |
| N10 | C11 | C12 | H14 | 180.0° | 179.4° |
| C14 | C15 | C16 | H2 | 180.0° | 179.9° |
| C14 | C15 | C16 | N17 | 0.0° | 0.1° |
| C15 | C14 | C13 | C12 | 180.0° | 180.0° |
| C15 | C14 | C13 | N17 | 0.0° | 0.2° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.1° |
| C15 | C16 | N17 | H15 | 180.0° | 179.9° |
| C15 | C16 | N17 | C13 | 0.0° | 0.2° |
| C15 | C16 | N17 | C18 | 179.8° | 179.7° |
| C14 | C13 | C12 | C11 | 0.0° | 0.3° |
| C14 | C13 | N17 | C16 | 0.1° | 0.2° |
| C14 | C13 | C12 | N17 | 180.0° | 179.7° |
| C14 | C13 | N17 | C18 | 179.8° | 179.7° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C14 | C13 | C12 | H14 | 180.0° | 179.7° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | N17 | 179.9° | 180.0° |
| C2 | C3 | C4 | H1 | 179.9° | 179.9° |
| C3 | C2 | C1 | H10 | 90.0° | 84.1° |
| C3 | C2 | C1 | H11 | 30.0° | 35.9° |
| C3 | C2 | C1 | H12 | 150.0° | 155.9° |
| C16 | N17 | C13 | C12 | 180.0° | 180.0° |
| C16 | N17 | C13 | C18 | 179.8° | 179.9° |
| C16 | N17 | C18 | C19 | 98.7° | 95.1° |
| N17 | C16 | C15 | H2 | 180.0° | 179.9° |
| C16 | N17 | C18 | H16 | 21.0° | 145.0° |
| C16 | N17 | C18 | H17 | 141.5° | 24.9° |
| C12 | C13 | N17 | C18 | 0.2° | 0.1° |
| C13 | C12 | C11 | H13 | 180.0° | 179.9° |
| C13 | N17 | C18 | C19 | 81.0° | 85.0° |
| N17 | C13 | C12 | H14 | 0.1° | 0.0° |
| C13 | N17 | C16 | H15 | 179.9° | 179.8° |
| C13 | N17 | C18 | H16 | 159.2° | 34.9° |
| C13 | N17 | C18 | H17 | 38.8° | 155.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | C3 | H24 | 0.0° | 0.0° |
| N17 | C18 | C19 | H16 | 119.8° | 120.0° |
| N17 | C18 | C19 | H17 | 119.8° | 120.0° |
| N17 | C18 | C19 | N21 | 170.6° | 179.9° |
| N17 | C18 | C19 | O20 | 9.5° | 0.0° |
| C18 | N17 | C16 | H15 | 0.2° | 0.2° |
| N17 | C18 | H16 | H17 | 120.6° | 120.0° |
| C18 | C19 | N21 | C22 | 0.1° | 180.0° |
| C18 | C19 | N21 | O20 | 179.9° | 179.9° |
| C18 | C19 | N21 | C23 | 180.0° | 0.1° |
| C19 | C18 | H16 | H17 | 120.6° | 120.0° |
| C22 | N21 | C19 | C23 | 179.9° | 179.9° |
| C22 | N21 | C19 | O20 | 180.0° | 0.1° |
| N21 | C22 | H3 | H4 | 120.0° | 120.0° |
| N21 | C22 | H3 | H5 | 120.0° | 120.0° |
| N21 | C22 | H4 | H5 | 120.0° | 120.0° |
| C22 | N21 | C23 | H18 | 180.0° | 90.0° |
| C22 | N21 | C23 | H19 | 60.0° | 150.0° |
| C22 | N21 | C23 | H20 | 60.0° | 30.0° |
| C19 | N21 | C22 | H3 | 180.0° | 90.1° |
| C19 | N21 | C22 | H4 | 60.0° | 149.9° |
| C19 | N21 | C22 | H5 | 60.0° | 29.9° |
| N21 | C19 | C18 | H16 | 69.6° | 60.1° |
| N21 | C19 | C18 | H17 | 50.8° | 59.9° |
| C19 | N21 | C23 | H18 | 0.1° | 90.0° |
| C19 | N21 | C23 | H19 | 120.1° | 29.9° |
| C19 | N21 | C23 | H20 | 119.9° | 150.0° |
| O20 | C19 | N21 | C23 | 0.1° | 180.0° |
| O20 | C19 | C18 | H16 | 110.3° | 120.0° |
| O20 | C19 | C18 | H17 | 129.3° | 120.0° |
| C23 | N21 | C22 | H3 | 0.1° | 90.0° |
| C23 | N21 | C22 | H4 | 120.1° | 30.0° |
| C23 | N21 | C22 | H5 | 119.9° | 150.0° |
| N21 | C23 | H18 | H19 | 120.0° | 120.0° |
| N21 | C23 | H18 | H20 | 120.0° | 120.0° |
| N21 | C23 | H19 | H20 | 120.0° | 120.0° |
| H1 | C4 | C3 | H24 | 0.1° | 0.1° |
| H2 | C15 | C16 | H15 | 0.0° | 0.1° |
| H3 | C22 | H4 | H5 | 120.0° | 120.0° |
| H6 | C24 | C26 | H7 | 59.0° | 60.0° |
| H6 | C24 | C26 | H8 | 179.0° | 60.0° |
| H6 | C24 | C26 | H9 | 61.0° | 180.0° |
| H6 | C24 | C25 | H21 | 59.0° | 60.0° |
| H6 | C24 | C25 | H22 | 61.0° | 60.0° |
| H6 | C24 | C25 | H23 | 179.0° | NaN° |
| H7 | C26 | H8 | H9 | 120.0° | 120.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H13 | C11 | C12 | H14 | 0.0° | 0.1° |
| H18 | C23 | H19 | H20 | 120.0° | 120.0° |
| H21 | C25 | H22 | H23 | 120.0° | 120.0° |
