AEK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.38Å | 1.36Å | |
| N3 | C7 | sing | 1.47Å | 1.48Å | |
| N3 | C6 | sing | 1.47Å | 1.48Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| C4 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.53Å | 1.57Å | |
| C8 | C9 | sing | 1.54Å | 1.55Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.54Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C13 | C16 | doub | 1.42Å | 1.41Å | Aromatic |
| C13 | N4 | sing | 1.36Å | 1.36Å | |
| C15 | O1 | doub | 1.22Å | 1.23Å | |
| C15 | N5 | sing | 1.35Å | 1.37Å | |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | N1 | sing | 1.46Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | N2 | sing | 1.37Å | 1.34Å | Aromatic |
| C2 | N6 | doub | 1.31Å | 1.34Å | Aromatic |
| N2 | C3 | sing | 1.38Å | 1.36Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C18 | sing | 1.41Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.55Å | 1.53Å | |
| C11 | C12 | sing | 1.55Å | 1.55Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | C8 | sing | 1.54Å | 1.56Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| N4 | C14 | doub | 1.30Å | 1.30Å | |
| C14 | N5 | sing | 1.36Å | 1.36Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C16 | C15 | sing | 1.47Å | 1.50Å | |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| N6 | C18 | sing | 1.36Å | 1.34Å | Aromatic |
| N1 | H23 | sing | 0.97Å | 1.00Å | |
| C1 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C1 | 121.7° | 120.0° |
| N1 | C2 | N2 | 129.4° | 125.0° |
| N1 | C2 | N6 | 122.1° | 125.0° |
| C2 | N1 | H23 | 105.5° | 120.0° |
| C7 | N3 | C6 | 115.5° | 111.0° |
| C7 | N3 | HN3 | 107.5° | 111.0° |
| N3 | C7 | H7 | 109.0° | 109.4° |
| N3 | C7 | H7A | 109.0° | 109.5° |
| N3 | C7 | C8 | 110.8° | 109.4° |
| C6 | N3 | HN3 | 107.5° | 111.0° |
| N3 | C6 | C5 | 112.5° | 109.5° |
| N3 | C6 | H6 | 108.5° | 109.5° |
| N3 | C6 | H6A | 108.5° | 109.5° |
| C13 | C4 | C5 | 124.7° | 120.1° |
| C4 | C13 | C16 | 121.9° | 119.7° |
| C4 | C13 | N4 | 118.4° | 121.4° |
| C13 | C4 | C3 | 115.3° | 119.8° |
| C4 | C5 | H5 | 109.3° | 109.5° |
| C4 | C5 | H5A | 109.3° | 109.5° |
| C4 | C5 | C6 | 110.1° | 109.5° |
| C5 | C4 | C3 | 119.9° | 120.1° |
| H5 | C5 | H5A | 109.7° | 109.5° |
| H5 | C5 | C6 | 109.3° | 109.4° |
| H5A | C5 | C6 | 109.3° | 109.5° |
| C5 | C6 | H6 | 108.5° | 109.5° |
| C5 | C6 | H6A | 108.5° | 109.4° |
| H6 | C6 | H6A | 110.4° | 109.5° |
| H7 | C7 | H7A | 109.9° | 109.5° |
| H7 | C7 | C8 | 109.0° | 109.5° |
| H7A | C7 | C8 | 109.0° | 109.5° |
| C7 | C8 | C9 | 111.3° | 110.0° |
| C7 | C8 | H8 | 107.1° | 110.0° |
| C7 | C8 | C12 | 108.8° | 110.0° |
| C9 | C8 | H8 | 111.5° | 110.0° |
| C8 | C9 | C10 | 104.0° | 106.6° |
| C8 | C9 | H9 | 111.4° | 110.0° |
| C8 | C9 | H9A | 111.3° | 110.0° |
| C9 | C8 | C12 | 104.3° | 106.6° |
| H8 | C8 | C12 | 113.9° | 110.1° |
| C9 | C10 | H10 | 110.1° | 110.5° |
| C9 | C10 | H10A | 110.1° | 110.6° |
| C10 | C9 | H9 | 111.3° | 110.1° |
| C10 | C9 | H9A | 111.3° | 110.0° |
| C9 | C10 | C11 | 107.6° | 104.2° |
| H10 | C10 | H10A | 108.8° | 110.4° |
| H10 | C10 | C11 | 110.1° | 110.4° |
| H10A | C10 | C11 | 110.1° | 110.6° |
| C16 | C13 | N4 | 119.6° | 118.9° |
| C13 | C16 | C17 | 122.0° | 120.5° |
| C13 | C16 | C15 | 117.1° | 117.9° |
| C13 | N4 | C14 | 121.5° | 121.6° |
| O1 | C15 | N5 | 121.3° | 121.3° |
| O1 | C15 | C16 | 121.0° | 121.3° |
| C15 | N5 | C14 | 119.4° | 120.6° |
| C15 | N5 | HN5 | 120.3° | 119.6° |
| N5 | C15 | C16 | 117.7° | 117.5° |
| C16 | C17 | H17 | 122.4° | 120.3° |
| C17 | C16 | C15 | 120.9° | 121.6° |
| C16 | C17 | C18 | 115.2° | 119.5° |
| H17 | C17 | C18 | 122.4° | 120.2° |
| N1 | C1 | H1 | 109.5° | 109.4° |
| N1 | C1 | H1A | 109.5° | 109.5° |
| C1 | N1 | H23 | 105.6° | 120.0° |
| N1 | C1 | H24 | 109.4° | 109.5° |
| H1 | C1 | H1A | 109.4° | 109.4° |
| H1 | C1 | H24 | 109.5° | 109.5° |
| H1A | C1 | H24 | 109.5° | 109.5° |
| N2 | C2 | N6 | 108.5° | 110.0° |
| C2 | N2 | C3 | 107.8° | 107.3° |
| C2 | N2 | HN2 | 126.1° | 126.3° |
| C2 | N6 | C18 | 109.3° | 109.6° |
| C3 | N2 | HN2 | 126.1° | 126.4° |
| N2 | C3 | C4 | 130.0° | 133.3° |
| N2 | C3 | C18 | 107.3° | 106.0° |
| C4 | C3 | C18 | 122.6° | 120.6° |
| C3 | C18 | C17 | 123.0° | 120.0° |
| C3 | C18 | N6 | 107.1° | 107.1° |
| H9 | C9 | H9A | 107.6° | 110.1° |
| C10 | C11 | C12 | 106.8° | 102.7° |
| C10 | C11 | H11 | 110.4° | 110.7° |
| C10 | C11 | H11A | 110.4° | 110.7° |
| C12 | C11 | H11 | 110.4° | 110.8° |
| C12 | C11 | H11A | 110.4° | 110.8° |
| C11 | C12 | C8 | 105.5° | 104.2° |
| C11 | C12 | H12 | 110.8° | 110.5° |
| C11 | C12 | H12A | 110.8° | 110.5° |
| H11 | C11 | H11A | 108.6° | 110.8° |
| C8 | C12 | H12 | 110.8° | 110.5° |
| C8 | C12 | H12A | 110.8° | 110.5° |
| H12 | C12 | H12A | 108.1° | 110.5° |
| N4 | C14 | N5 | 124.6° | 123.4° |
| N4 | C14 | H14 | 117.7° | 118.3° |
| N5 | C14 | H14 | 117.7° | 118.3° |
| C14 | N5 | HN5 | 120.3° | 119.7° |
| C17 | C18 | N6 | 129.9° | 133.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C1 | H23 | 120.0° | 179.7° |
| C2 | N1 | C1 | H1 | 180.0° | 60.0° |
| C2 | N1 | C1 | H1A | 60.0° | 180.0° |
| N1 | C2 | N2 | N6 | 180.0° | 180.0° |
| N1 | C2 | N2 | C3 | 179.9° | 180.0° |
| N1 | C2 | N2 | HN2 | 0.1° | 0.0° |
| N1 | C2 | N6 | C18 | 179.9° | 180.0° |
| C2 | N1 | C1 | H24 | 60.0° | 59.9° |
| C7 | N3 | C6 | HN3 | 120.0° | 123.9° |
| C7 | N3 | C6 | C5 | 44.7° | 180.0° |
| C7 | N3 | C6 | H6 | 75.3° | 60.0° |
| C7 | N3 | C6 | H6A | 164.7° | 60.0° |
| N3 | C7 | H7 | H7A | 119.4° | 120.0° |
| N3 | C7 | H7 | C8 | 121.1° | 119.9° |
| N3 | C7 | H7A | C8 | 121.1° | 120.0° |
| N3 | C7 | C8 | C9 | 171.6° | 175.0° |
| N3 | C7 | C8 | H8 | 49.5° | 53.6° |
| N3 | C7 | C8 | C12 | 74.1° | 67.9° |
| N3 | C6 | C5 | C4 | 164.2° | 180.0° |
| N3 | C6 | C5 | H5 | 75.8° | 60.0° |
| N3 | C6 | C5 | H5A | 44.2° | 59.9° |
| N3 | C6 | C5 | H6 | 120.0° | 120.0° |
| N3 | C6 | C5 | H6A | 120.0° | 120.0° |
| N3 | C6 | H6 | H6A | 118.8° | 120.0° |
| C6 | N3 | C7 | H7 | 68.4° | 60.0° |
| C6 | N3 | C7 | H7A | 51.6° | 60.0° |
| C6 | N3 | C7 | C8 | 171.6° | 180.0° |
| HN3 | N3 | C6 | C5 | 164.7° | 56.0° |
| HN3 | N3 | C6 | H6 | 44.7° | 176.1° |
| HN3 | N3 | C6 | H6A | 75.3° | 63.9° |
| HN3 | N3 | C7 | H7 | 51.6° | 63.9° |
| HN3 | N3 | C7 | H7A | 171.6° | 176.0° |
| HN3 | N3 | C7 | C8 | 68.4° | 56.0° |
| C13 | C4 | C5 | C3 | 177.2° | 179.7° |
| C13 | C4 | C5 | H5 | 11.2° | 150.0° |
| C13 | C4 | C5 | H5A | 131.2° | 30.0° |
| C13 | C4 | C5 | C6 | 108.8° | 90.0° |
| C4 | C13 | C16 | N4 | 179.9° | 180.0° |
| C4 | C13 | C16 | C17 | 0.1° | 0.0° |
| C13 | C4 | C3 | N2 | 180.0° | 180.0° |
| C13 | C4 | C3 | C18 | 0.3° | 0.0° |
| C4 | C13 | N4 | C14 | 180.0° | 180.0° |
| C4 | C13 | C16 | C15 | 180.0° | 180.0° |
| C4 | C5 | H5 | H5A | 119.7° | 120.0° |
| C4 | C5 | H5 | C6 | 120.5° | 120.0° |
| C4 | C5 | H5A | C6 | 120.5° | 120.0° |
| C4 | C5 | C6 | H6 | 75.8° | 60.0° |
| C4 | C5 | C6 | H6A | 44.2° | 60.0° |
| C5 | C4 | C13 | C16 | 177.1° | 180.0° |
| C5 | C4 | C13 | N4 | 2.8° | 0.0° |
| C5 | C4 | C3 | N2 | 2.6° | 0.3° |
| C5 | C4 | C3 | C18 | 177.1° | 179.8° |
| H5 | C5 | H5A | C6 | 119.8° | 120.0° |
| H5 | C5 | C6 | H6 | 44.2° | 60.0° |
| H5 | C5 | C6 | H6A | 164.2° | 180.0° |
| H5 | C5 | C4 | C3 | 171.6° | 29.7° |
| H5A | C5 | C6 | H6 | 164.2° | 180.0° |
| H5A | C5 | C6 | H6A | 75.8° | 60.0° |
| H5A | C5 | C4 | C3 | 51.6° | 149.7° |
| C5 | C6 | H6 | H6A | 118.8° | 120.0° |
| C6 | C5 | C4 | C3 | 68.4° | 90.3° |
| H7 | C7 | H7A | C8 | 119.5° | 120.0° |
| H7 | C7 | C8 | C9 | 51.6° | 55.1° |
| H7 | C7 | C8 | H8 | 70.5° | 66.3° |
| H7 | C7 | C8 | C12 | 165.9° | 172.2° |
| H7A | C7 | C8 | C9 | 68.4° | 65.0° |
| H7A | C7 | C8 | H8 | 169.5° | 173.6° |
| H7A | C7 | C8 | C12 | 45.9° | 52.1° |
| C7 | C8 | C9 | H8 | 119.6° | 121.4° |
| C7 | C8 | C9 | C12 | 117.1° | 119.3° |
| C7 | C8 | H8 | C12 | 120.4° | 121.4° |
| C7 | C8 | C9 | C10 | 152.1° | 119.2° |
| C7 | C8 | C9 | H9 | 87.9° | 121.5° |
| C7 | C8 | C9 | H9A | 32.1° | 0.0° |
| C7 | C8 | C12 | C11 | 147.5° | 142.9° |
| C7 | C8 | C12 | H12 | 92.5° | 24.2° |
| C7 | C8 | C12 | H12A | 27.5° | 98.4° |
| C9 | C8 | H8 | C12 | 117.6° | 117.2° |
| C8 | C9 | C10 | H9 | 120.0° | 119.3° |
| C8 | C9 | C10 | H9A | 120.0° | 119.2° |
| C8 | C9 | C10 | H10 | 91.8° | 142.3° |
| C8 | C9 | C10 | H10A | 148.3° | 95.2° |
| C8 | C9 | H9 | H9A | 122.2° | 121.4° |
| C8 | C9 | C10 | C11 | 28.3° | 23.6° |
| C9 | C8 | C12 | C11 | 28.7° | 23.6° |
| C9 | C8 | C12 | H12 | 148.7° | 95.1° |
| C9 | C8 | C12 | H12A | 91.3° | 142.3° |
| H8 | C8 | C9 | C10 | 88.4° | 119.4° |
| H8 | C8 | C9 | H9 | 31.6° | 0.1° |
| H8 | C8 | C9 | H9A | 151.6° | 121.4° |
| H8 | C8 | C12 | C11 | 93.1° | 95.7° |
| H8 | C8 | C12 | H12 | 27.0° | 145.6° |
| H8 | C8 | C12 | H12A | 147.0° | 23.0° |
| C9 | C10 | H10 | H10A | 120.8° | 122.6° |
| C9 | C10 | H10 | C11 | 118.5° | 114.8° |
| C9 | C10 | H10A | C11 | 118.5° | 114.9° |
| C10 | C9 | H9 | H9A | 122.2° | 121.4° |
| C9 | C10 | C11 | C12 | 10.5° | 38.0° |
| C9 | C10 | C11 | H11 | 130.4° | 80.3° |
| C9 | C10 | C11 | H11A | 109.5° | 156.3° |
| C10 | C9 | C8 | C12 | 34.9° | 0.0° |
| H10 | C10 | H10A | C11 | 120.8° | 122.5° |
| H10 | C10 | C9 | H9 | 28.3° | 23.0° |
| H10 | C10 | C9 | H9A | 148.3° | 98.5° |
| H10 | C10 | C11 | C12 | 109.6° | 156.7° |
| H10 | C10 | C11 | H11 | 10.4° | 38.3° |
| H10 | C10 | C11 | H11A | 130.4° | 85.0° |
| H10A | C10 | C9 | H9 | 91.7° | 145.5° |
| H10A | C10 | C9 | H9A | 28.3° | 24.0° |
| H10A | C10 | C11 | C12 | 130.4° | 80.8° |
| H10A | C10 | C11 | H11 | 109.6° | 160.8° |
| H10A | C10 | C11 | H11A | 10.4° | 37.5° |
| C13 | C16 | C15 | O1 | 179.8° | 180.0° |
| C13 | C16 | C15 | N5 | 0.1° | 0.0° |
| C13 | C16 | C17 | C15 | 179.9° | 180.0° |
| C13 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C13 | C4 | C3 | 0.2° | 0.3° |
| C16 | C13 | N4 | C14 | 0.1° | 0.0° |
| C13 | C16 | C17 | C18 | 0.0° | 0.6° |
| N4 | C13 | C16 | C17 | 180.0° | 180.0° |
| N4 | C13 | C4 | C3 | 179.9° | 179.7° |
| C13 | N4 | C14 | N5 | 0.0° | 0.0° |
| C13 | N4 | C14 | H14 | 179.9° | 180.0° |
| N4 | C13 | C16 | C15 | 0.2° | 0.0° |
| O1 | C15 | N5 | C16 | 179.9° | 180.0° |
| O1 | C15 | C16 | C17 | 0.1° | 0.0° |
| O1 | C15 | N5 | C14 | 179.9° | 180.0° |
| O1 | C15 | N5 | HN5 | 0.1° | 0.0° |
| N5 | C15 | C16 | C17 | 180.0° | 180.0° |
| C15 | N5 | C14 | N4 | 0.1° | 0.0° |
| C15 | N5 | C14 | HN5 | 180.0° | 180.0° |
| C15 | N5 | C14 | H14 | 179.8° | 180.0° |
| C16 | C17 | H17 | C18 | 180.0° | 179.4° |
| C16 | C17 | C18 | C3 | 0.1° | 0.8° |
| C16 | C17 | C18 | N6 | 179.9° | 179.8° |
| H17 | C17 | C18 | C3 | 179.9° | 179.7° |
| H17 | C17 | C16 | C15 | 0.2° | 0.0° |
| H17 | C17 | C18 | N6 | 0.1° | 0.4° |
| N1 | C1 | H1 | H1A | 120.0° | 120.0° |
| N1 | C1 | H1 | H24 | 120.0° | 120.0° |
| N1 | C1 | H1A | H24 | 120.0° | 120.1° |
| C1 | N1 | C2 | N2 | 0.3° | 0.3° |
| C1 | N1 | C2 | N6 | 179.7° | 179.7° |
| H1 | C1 | H1A | H24 | 120.0° | 120.0° |
| H1 | C1 | N1 | H23 | 60.0° | 120.3° |
| H1A | C1 | N1 | H23 | 180.0° | 0.4° |
| C2 | N2 | C3 | HN2 | 180.0° | 179.9° |
| C2 | N2 | C3 | C4 | 179.9° | 180.0° |
| C2 | N2 | C3 | C18 | 0.2° | 0.1° |
| N2 | C2 | N6 | C18 | 0.1° | 0.0° |
| N2 | C2 | N1 | H23 | 119.7° | 180.0° |
| N6 | C2 | N2 | C3 | 0.2° | 0.0° |
| N6 | C2 | N2 | HN2 | 179.9° | 180.0° |
| C2 | N6 | C18 | C3 | 0.0° | 0.1° |
| C2 | N6 | C18 | C17 | 179.9° | 179.3° |
| N6 | C2 | N1 | H23 | 60.3° | 0.0° |
| N2 | C3 | C4 | C18 | 179.7° | 179.9° |
| N2 | C3 | C18 | C17 | 180.0° | 179.4° |
| N2 | C3 | C18 | N6 | 0.1° | 0.1° |
| HN2 | N2 | C3 | C4 | 0.1° | 0.1° |
| HN2 | N2 | C3 | C18 | 179.9° | 180.0° |
| C4 | C3 | C18 | C17 | 0.2° | 0.5° |
| C4 | C3 | C18 | N6 | 179.9° | 180.0° |
| C3 | C18 | C17 | N6 | 179.9° | 179.3° |
| H9 | C9 | C10 | C11 | 148.3° | 95.6° |
| H9 | C9 | C8 | C12 | 154.9° | 119.3° |
| H9A | C9 | C10 | C11 | 91.7° | 142.9° |
| H9A | C9 | C8 | C12 | 85.1° | 119.3° |
| C10 | C11 | C12 | H11 | 120.0° | 118.3° |
| C10 | C11 | C12 | H11A | 120.0° | 118.3° |
| C10 | C11 | H11 | H11A | 121.1° | 123.3° |
| C10 | C11 | C12 | C8 | 11.5° | 38.0° |
| C10 | C11 | C12 | H12 | 131.5° | 80.7° |
| C10 | C11 | C12 | H12A | 108.5° | 156.7° |
| C12 | C11 | H11 | H11A | 121.1° | 123.4° |
| C11 | C12 | C8 | H12 | 120.0° | 118.7° |
| C11 | C12 | C8 | H12A | 120.0° | 118.7° |
| C11 | C12 | H12 | H12A | 121.6° | 122.6° |
| H11 | C11 | C12 | C8 | 108.5° | 80.3° |
| H11 | C11 | C12 | H12 | 11.5° | 161.0° |
| H11 | C11 | C12 | H12A | 131.5° | 38.4° |
| H11A | C11 | C12 | C8 | 131.5° | 156.2° |
| H11A | C11 | C12 | H12 | 108.5° | 37.6° |
| H11A | C11 | C12 | H12A | 11.5° | 85.1° |
| C8 | C12 | H12 | H12A | 121.6° | 122.6° |
| N4 | C14 | N5 | H14 | 180.0° | 180.0° |
| N4 | C14 | N5 | HN5 | 179.9° | 180.0° |
| C14 | N5 | C15 | C16 | 0.0° | 0.0° |
| H14 | C14 | N5 | HN5 | 0.2° | 0.0° |
| HN5 | N5 | C15 | C16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 179.9° | 179.4° |
| H23 | N1 | C1 | H24 | 60.0° | 119.7° |
