A1KEH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | N3 | sing | 1.40Å | 1.45Å | |
| O1 | C2 | doub | 1.22Å | 1.22Å | |
| C24 | O25 | sing | 1.36Å | 1.37Å | |
| C2 | N3 | sing | 1.35Å | 1.41Å | |
| C2 | C14 | sing | 1.47Å | 1.46Å | |
| N3 | C4 | sing | 1.36Å | 1.39Å | |
| O25 | C26 | sing | 1.43Å | 1.43Å | |
| C26 | C27 | sing | 1.53Å | 1.48Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | N12 | doub | 1.30Å | 1.29Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | N6 | sing | 1.47Å | 1.50Å | |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | N6 | sing | 1.47Å | 1.50Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| N6 | C7 | sing | 1.47Å | 1.50Å | |
| C10 | N9 | sing | 1.47Å | 1.49Å | |
| N12 | C13 | sing | 1.36Å | 1.40Å | |
| C13 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N9 | C8 | sing | 1.47Å | 1.49Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| N9 | H8 | sing | 1.01Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | H25 | sing | 1.09Å | 1.10Å | |
| C27 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 120.5° | 120.2° |
| C21 | C22 | C23 | 120.7° | 120.1° |
| C22 | C21 | H19 | 119.7° | 119.9° |
| C21 | C22 | H20 | 119.6° | 120.0° |
| C21 | C20 | C19 | 119.3° | 119.9° |
| C21 | C20 | H18 | 120.4° | 120.1° |
| C20 | C21 | H19 | 119.8° | 119.9° |
| C22 | C23 | C24 | 119.3° | 120.0° |
| C23 | C22 | H20 | 119.7° | 119.9° |
| C22 | C23 | H21 | 120.3° | 120.0° |
| C20 | C19 | C24 | 120.0° | 119.8° |
| C20 | C19 | N3 | 120.8° | 120.0° |
| C19 | C20 | H18 | 120.3° | 120.0° |
| C23 | C24 | C19 | 120.3° | 119.8° |
| C23 | C24 | O25 | 124.5° | 120.1° |
| C24 | C23 | H21 | 120.4° | 120.0° |
| C24 | C19 | N3 | 119.2° | 120.1° |
| C19 | C24 | O25 | 115.2° | 120.1° |
| C19 | N3 | C2 | 117.2° | 119.7° |
| C19 | N3 | C4 | 121.1° | 119.6° |
| O1 | C2 | N3 | 120.7° | 121.3° |
| O1 | C2 | C14 | 124.7° | 121.3° |
| C24 | O25 | C26 | 119.7° | 117.0° |
| N3 | C2 | C14 | 114.6° | 117.4° |
| C2 | N3 | C4 | 121.7° | 120.6° |
| C2 | C14 | C15 | 120.3° | 121.9° |
| C2 | C14 | C13 | 119.3° | 118.0° |
| N3 | C4 | C5 | 117.1° | 118.4° |
| N3 | C4 | N12 | 124.0° | 123.3° |
| O25 | C26 | C27 | 107.3° | 109.5° |
| O25 | C26 | H22 | 110.0° | 109.5° |
| O25 | C26 | H23 | 110.0° | 109.5° |
| C27 | C26 | H22 | 110.0° | 109.5° |
| C27 | C26 | H23 | 110.0° | 109.5° |
| C26 | C27 | H24 | 109.5° | 109.5° |
| C26 | C27 | H25 | 109.5° | 109.5° |
| C26 | C27 | H26 | 109.5° | 109.5° |
| C5 | C4 | N12 | 118.9° | 118.3° |
| C4 | C5 | N6 | 109.8° | 109.5° |
| C4 | C5 | H1 | 109.4° | 109.5° |
| C4 | C5 | H2 | 109.4° | 109.5° |
| C4 | N12 | C13 | 118.1° | 121.6° |
| C15 | C14 | C13 | 120.4° | 120.1° |
| C14 | C15 | C16 | 119.7° | 119.5° |
| C14 | C15 | H14 | 120.2° | 120.2° |
| C14 | C13 | N12 | 122.3° | 119.1° |
| C14 | C13 | C18 | 119.0° | 119.3° |
| C5 | N6 | C11 | 112.1° | 111.0° |
| C5 | N6 | C7 | 112.1° | 111.0° |
| N6 | C5 | H1 | 109.4° | 109.5° |
| N6 | C5 | H2 | 109.4° | 109.5° |
| C15 | C16 | C17 | 120.3° | 120.6° |
| C16 | C15 | H14 | 120.1° | 120.3° |
| C15 | C16 | H15 | 119.9° | 119.7° |
| N6 | C11 | C10 | 110.8° | 109.4° |
| C11 | N6 | C7 | 110.0° | 110.9° |
| N6 | C11 | H12 | 109.1° | 109.5° |
| N6 | C11 | H13 | 109.1° | 109.5° |
| C11 | C10 | N9 | 110.8° | 109.4° |
| C11 | C10 | H10 | 109.2° | 109.5° |
| C11 | C10 | H11 | 109.1° | 109.5° |
| C10 | C11 | H12 | 109.1° | 109.5° |
| C10 | C11 | H13 | 109.1° | 109.5° |
| N6 | C7 | C8 | 110.4° | 109.4° |
| N6 | C7 | H4 | 109.2° | 109.5° |
| N6 | C7 | H5 | 109.2° | 109.5° |
| C10 | N9 | C8 | 112.1° | 110.9° |
| C10 | N9 | H8 | 108.8° | 111.0° |
| N9 | C10 | H10 | 109.1° | 109.5° |
| N9 | C10 | H11 | 109.2° | 109.5° |
| N12 | C13 | C18 | 118.7° | 121.6° |
| C13 | C18 | C17 | 120.1° | 119.6° |
| C13 | C18 | H17 | 120.0° | 120.1° |
| C16 | C17 | C18 | 120.5° | 120.9° |
| C17 | C16 | H15 | 119.8° | 119.7° |
| C16 | C17 | H16 | 119.7° | 119.6° |
| C7 | C8 | N9 | 110.5° | 109.3° |
| C8 | C7 | H4 | 109.2° | 109.5° |
| C8 | C7 | H5 | 109.3° | 109.5° |
| C7 | C8 | H6 | 109.2° | 109.5° |
| C7 | C8 | H7 | 109.2° | 109.5° |
| C18 | C17 | H16 | 119.8° | 119.5° |
| C17 | C18 | H17 | 119.9° | 120.2° |
| N9 | C8 | H6 | 109.2° | 109.5° |
| N9 | C8 | H7 | 109.2° | 109.5° |
| C8 | N9 | H8 | 108.8° | 111.0° |
| H1 | C5 | H2 | 109.4° | 109.4° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H22 | C26 | H23 | 109.5° | 109.5° |
| H24 | C27 | H25 | 109.4° | 109.4° |
| H24 | C27 | H26 | 109.5° | 109.4° |
| H25 | C27 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H19 | 180.0° | 180.0° |
| C21 | C22 | C23 | H20 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.1° | 0.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.1° |
| C22 | C21 | C20 | H18 | 179.9° | 180.0° |
| C21 | C22 | C23 | H21 | 179.9° | 179.9° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C21 | C20 | C19 | H18 | 180.0° | 179.9° |
| C21 | C20 | C19 | C24 | 0.1° | 0.0° |
| C21 | C20 | C19 | N3 | 179.8° | 179.8° |
| C20 | C21 | C22 | H20 | 179.8° | 180.0° |
| C22 | C23 | C24 | H21 | 180.0° | 180.0° |
| C22 | C23 | C24 | C19 | 0.1° | 0.1° |
| C22 | C23 | C24 | O25 | 178.9° | 179.7° |
| C23 | C22 | C21 | H19 | 179.8° | 180.0° |
| C20 | C19 | C24 | C23 | 0.0° | 0.0° |
| C20 | C19 | C24 | N3 | 179.7° | 179.7° |
| C20 | C19 | C24 | O25 | 179.0° | 179.7° |
| C20 | C19 | N3 | C2 | 110.3° | 90.3° |
| C20 | C19 | N3 | C4 | 67.8° | 89.8° |
| C19 | C20 | C21 | H19 | 179.8° | 180.0° |
| C23 | C24 | C19 | O25 | 179.0° | 179.8° |
| C23 | C24 | C19 | N3 | 179.8° | 179.8° |
| C23 | C24 | O25 | C26 | 6.2° | 0.2° |
| C24 | C23 | C22 | H20 | 179.8° | 180.0° |
| C24 | C19 | N3 | C2 | 69.4° | 90.0° |
| C24 | C19 | N3 | C4 | 112.4° | 89.9° |
| C19 | C24 | O25 | C26 | 174.8° | 180.0° |
| C24 | C19 | C20 | H18 | 180.0° | 180.0° |
| C19 | C24 | C23 | H21 | 180.0° | 179.9° |
| C19 | N3 | C2 | O1 | 2.2° | 0.0° |
| N3 | C19 | C24 | O25 | 0.7° | 0.0° |
| C19 | N3 | C2 | C4 | 178.1° | 179.9° |
| C19 | N3 | C2 | C14 | 177.7° | 179.8° |
| C19 | N3 | C4 | C5 | 5.4° | 0.1° |
| C19 | N3 | C4 | N12 | 176.3° | 180.0° |
| N3 | C19 | C20 | H18 | 0.2° | 0.3° |
| O1 | C2 | N3 | C14 | 179.9° | 179.8° |
| O1 | C2 | N3 | C4 | 179.7° | 179.9° |
| O1 | C2 | C14 | C15 | 2.1° | 0.1° |
| O1 | C2 | C14 | C13 | 179.8° | 179.7° |
| C24 | O25 | C26 | C27 | 179.7° | 180.0° |
| O25 | C24 | C23 | H21 | 1.1° | 0.3° |
| C24 | O25 | C26 | H22 | 60.1° | 60.0° |
| C24 | O25 | C26 | H23 | 60.6° | 60.0° |
| C2 | N3 | C4 | C5 | 176.6° | 180.0° |
| C2 | N3 | C4 | N12 | 1.8° | 0.1° |
| N3 | C2 | C14 | C15 | 178.0° | 179.8° |
| N3 | C2 | C14 | C13 | 0.3° | 0.5° |
| C14 | C2 | N3 | C4 | 0.4° | 0.3° |
| C2 | C14 | C15 | C13 | 177.7° | 179.8° |
| C2 | C14 | C15 | C16 | 177.4° | 180.0° |
| C2 | C14 | C13 | N12 | 1.5° | 0.5° |
| C2 | C14 | C13 | C18 | 177.5° | 179.8° |
| C2 | C14 | C15 | H14 | 2.6° | 0.0° |
| N3 | C4 | C5 | N12 | 178.4° | 179.9° |
| N3 | C4 | C5 | N6 | 60.7° | 180.0° |
| N3 | C4 | N12 | C13 | 2.8° | 0.1° |
| N3 | C4 | C5 | H1 | 179.3° | 60.0° |
| N3 | C4 | C5 | H2 | 59.4° | 60.0° |
| O25 | C26 | C27 | H22 | 119.6° | 120.0° |
| O25 | C26 | C27 | H23 | 119.7° | 120.0° |
| O25 | C26 | H22 | H23 | 121.0° | 120.0° |
| O25 | C26 | C27 | H24 | 180.0° | 60.0° |
| O25 | C26 | C27 | H25 | 60.0° | 60.0° |
| O25 | C26 | C27 | H26 | 60.0° | 179.9° |
| C27 | C26 | H22 | H23 | 121.0° | 120.0° |
| C26 | C27 | H24 | H25 | 120.0° | 120.0° |
| C26 | C27 | H24 | H26 | 120.0° | 120.0° |
| C26 | C27 | H25 | H26 | 120.0° | 120.1° |
| C4 | C5 | N6 | H1 | 120.1° | 120.0° |
| C4 | C5 | N6 | H2 | 120.1° | 120.0° |
| C4 | C5 | N6 | C11 | 177.0° | 66.2° |
| C4 | C5 | N6 | C7 | 58.6° | 170.0° |
| C5 | C4 | N12 | C13 | 175.5° | 180.0° |
| C4 | C5 | H1 | H2 | 119.9° | 120.0° |
| C4 | N12 | C13 | C14 | 2.7° | 0.3° |
| N12 | C4 | C5 | N6 | 117.8° | 0.0° |
| C4 | N12 | C13 | C18 | 176.3° | 180.0° |
| N12 | C4 | C5 | H1 | 2.3° | 120.1° |
| N12 | C4 | C5 | H2 | 122.2° | 120.0° |
| C14 | C15 | C16 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | N12 | 179.2° | 179.8° |
| C15 | C14 | C13 | C18 | 0.2° | 0.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C14 | C15 | C16 | H15 | 179.7° | 179.9° |
| C13 | C14 | C15 | C16 | 0.3° | 0.2° |
| C14 | C13 | N12 | C18 | 179.0° | 179.7° |
| C14 | C13 | C18 | C17 | 0.1° | 0.5° |
| C13 | C14 | C15 | H14 | 179.7° | 179.8° |
| C14 | C13 | C18 | H17 | 179.9° | 179.8° |
| C5 | N6 | C11 | C7 | 125.5° | 123.8° |
| C5 | N6 | C11 | C10 | 176.8° | 176.8° |
| C5 | N6 | C7 | C8 | 175.8° | 176.8° |
| N6 | C5 | H1 | H2 | 119.8° | 120.0° |
| C5 | N6 | C7 | H4 | 55.7° | 56.8° |
| C5 | N6 | C7 | H5 | 64.0° | 63.2° |
| C5 | N6 | C11 | H12 | 62.9° | 63.2° |
| C5 | N6 | C11 | H13 | 56.7° | 56.9° |
| C15 | C16 | C17 | H15 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.5° |
| C15 | C16 | C17 | H16 | 179.7° | 180.0° |
| N6 | C11 | C10 | H12 | 120.2° | 120.0° |
| N6 | C11 | C10 | H13 | 120.2° | 120.0° |
| N6 | C11 | C10 | N9 | 55.4° | 58.4° |
| C11 | N6 | C7 | C8 | 58.6° | 59.4° |
| C11 | N6 | C5 | H1 | 63.0° | 173.8° |
| C11 | N6 | C5 | H2 | 56.9° | 53.8° |
| C11 | N6 | C7 | H4 | 178.7° | 179.3° |
| C11 | N6 | C7 | H5 | 61.6° | 60.6° |
| N6 | C11 | C10 | H10 | 175.6° | 61.6° |
| N6 | C11 | C10 | H11 | 64.8° | 178.4° |
| N6 | C11 | H12 | H13 | 119.4° | 120.1° |
| C10 | C11 | N6 | C7 | 57.6° | 59.3° |
| C11 | C10 | N9 | H10 | 120.2° | 120.0° |
| C11 | C10 | N9 | H11 | 120.2° | 120.1° |
| C11 | C10 | N9 | C8 | 54.8° | 59.3° |
| C11 | C10 | N9 | H8 | 65.6° | 64.6° |
| C11 | C10 | H10 | H11 | 119.4° | 120.1° |
| C10 | C11 | H12 | H13 | 119.4° | 120.1° |
| N6 | C7 | C8 | H4 | 120.1° | 119.9° |
| N6 | C7 | C8 | H5 | 120.2° | 120.0° |
| N6 | C7 | C8 | N9 | 57.5° | 58.4° |
| C7 | N6 | C5 | H1 | 61.4° | 50.0° |
| C7 | N6 | C5 | H2 | 178.7° | 70.0° |
| N6 | C7 | H4 | H5 | 119.6° | 120.1° |
| N6 | C7 | C8 | H6 | 62.7° | 61.5° |
| N6 | C7 | C8 | H7 | 177.7° | 178.4° |
| C7 | N6 | C11 | H12 | 62.6° | 60.6° |
| C7 | N6 | C11 | H13 | 177.8° | 179.3° |
| C10 | N9 | C8 | C7 | 55.8° | 59.3° |
| C10 | N9 | C8 | H8 | 120.4° | 123.9° |
| C10 | N9 | C8 | H6 | 64.3° | 60.6° |
| C10 | N9 | C8 | H7 | 176.0° | 179.2° |
| N9 | C10 | H10 | H11 | 119.4° | 120.0° |
| N9 | C10 | C11 | H12 | 64.8° | 61.6° |
| N9 | C10 | C11 | H13 | 175.6° | 178.3° |
| N12 | C13 | C18 | C17 | 179.1° | 179.3° |
| N12 | C13 | C18 | H17 | 0.9° | 0.0° |
| C13 | C18 | C17 | C16 | 0.2° | 0.7° |
| C13 | C18 | C17 | H17 | 180.0° | 179.3° |
| C13 | C18 | C17 | H16 | 179.8° | 179.7° |
| C16 | C17 | C18 | H16 | 180.0° | 179.5° |
| C17 | C16 | C15 | H14 | 179.7° | 180.0° |
| C16 | C17 | C18 | H17 | 179.8° | 179.9° |
| C7 | C8 | N9 | H6 | 120.1° | 120.0° |
| C7 | C8 | N9 | H7 | 120.2° | 119.9° |
| C8 | C7 | H4 | H5 | 119.6° | 120.0° |
| C7 | C8 | H6 | H7 | 119.5° | 120.0° |
| C7 | C8 | N9 | H8 | 64.6° | 64.6° |
| C18 | C17 | C16 | H15 | 179.7° | 179.6° |
| N9 | C8 | C7 | H4 | 177.6° | 178.4° |
| N9 | C8 | C7 | H5 | 62.6° | 61.6° |
| N9 | C8 | H6 | H7 | 119.5° | 120.1° |
| C8 | N9 | C10 | H10 | 175.0° | 60.6° |
| C8 | N9 | C10 | H11 | 65.4° | 179.4° |
| H4 | C7 | C8 | H6 | 57.5° | 58.4° |
| H4 | C7 | C8 | H7 | 62.2° | 61.7° |
| H5 | C7 | C8 | H6 | 177.2° | 178.4° |
| H5 | C7 | C8 | H7 | 57.5° | 58.4° |
| H6 | C8 | N9 | H8 | 175.3° | 175.5° |
| H7 | C8 | N9 | H8 | 55.6° | 55.4° |
| H8 | N9 | C10 | H10 | 54.6° | 175.5° |
| H8 | N9 | C10 | H11 | 174.2° | 55.5° |
| H10 | C10 | C11 | H12 | 55.4° | 178.4° |
| H10 | C10 | C11 | H13 | 64.2° | 58.4° |
| H11 | C10 | C11 | H12 | 175.0° | 58.4° |
| H11 | C10 | C11 | H13 | 55.4° | 61.6° |
| H14 | C15 | C16 | H15 | 0.3° | 0.1° |
| H15 | C16 | C17 | H16 | 0.3° | 0.0° |
| H16 | C17 | C18 | H17 | 0.2° | 0.4° |
| H18 | C20 | C21 | H19 | 0.1° | 0.0° |
| H19 | C21 | C22 | H20 | 0.2° | 0.0° |
| H20 | C22 | C23 | H21 | 0.2° | 0.0° |
| H22 | C26 | C27 | H24 | 60.4° | 180.0° |
| H22 | C26 | C27 | H25 | 179.7° | 60.1° |
| H22 | C26 | C27 | H26 | 59.7° | 60.0° |
| H23 | C26 | C27 | H24 | 60.3° | 60.0° |
| H23 | C26 | C27 | H25 | 59.6° | 180.0° |
| H23 | C26 | C27 | H26 | 179.6° | 59.9° |
| H24 | C27 | H25 | H26 | 120.0° | 119.9° |
