A1CKE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C8 | sing | 1.51Å | 1.53Å | |
| O1 | C7 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | N4 | sing | 1.46Å | 1.47Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C7 | N4 | sing | 1.35Å | 1.34Å | |
| C7 | C6 | sing | 1.48Å | 1.50Å | |
| C2 | C3 | doub | 1.35Å | 1.37Å | Aromatic |
| C2 | C17 | sing | 1.46Å | 1.45Å | Aromatic |
| C10 | O2 | doub | 1.21Å | 1.24Å | |
| C10 | O3 | sing | 1.34Å | 1.26Å | |
| C3 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | C17 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C17 | C4 | sing | 1.42Å | 1.43Å | Aromatic |
| N3 | C5 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 119.7° | 119.9° |
| C13 | C14 | C15 | 120.3° | 120.0° |
| C13 | C14 | H13 | 119.9° | 119.9° |
| C14 | C13 | H12 | 120.2° | 120.0° |
| C13 | C12 | C11 | 120.5° | 120.1° |
| C13 | C12 | H11 | 119.7° | 120.0° |
| C12 | C13 | H12 | 120.1° | 120.0° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C15 | C14 | H13 | 119.9° | 120.0° |
| C14 | C15 | H14 | 120.0° | 120.0° |
| C12 | C11 | C16 | 119.1° | 120.0° |
| C12 | C11 | C8 | 119.7° | 120.1° |
| C11 | C12 | H11 | 119.8° | 120.0° |
| C15 | C16 | C11 | 120.4° | 120.0° |
| C16 | C15 | H14 | 120.0° | 120.0° |
| C15 | C16 | H15 | 119.8° | 119.9° |
| C16 | C11 | C8 | 121.2° | 120.0° |
| C11 | C16 | H15 | 119.8° | 120.0° |
| C11 | C8 | C9 | 113.2° | 109.5° |
| C11 | C8 | N4 | 112.9° | 109.5° |
| C11 | C8 | H8 | 107.1° | 109.4° |
| O1 | C7 | N4 | 122.4° | 120.0° |
| O1 | C7 | C6 | 122.9° | 120.0° |
| C1 | C2 | C3 | 123.1° | 126.5° |
| C1 | C2 | C17 | 130.6° | 126.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C9 | C8 | N4 | 108.5° | 109.5° |
| C8 | C9 | C10 | 111.9° | 109.5° |
| C8 | C9 | H10 | 108.9° | 109.5° |
| C8 | C9 | H9 | 108.9° | 109.4° |
| C9 | C8 | H8 | 106.9° | 109.5° |
| C8 | N4 | C7 | 125.7° | 120.0° |
| N4 | C8 | H8 | 107.9° | 109.5° |
| C8 | N4 | H7 | 117.1° | 120.0° |
| C9 | C10 | O2 | 114.9° | 120.0° |
| C9 | C10 | O3 | 119.3° | 120.0° |
| C10 | C9 | H10 | 108.9° | 109.5° |
| C10 | C9 | H9 | 108.9° | 109.5° |
| N4 | C7 | C6 | 114.6° | 120.0° |
| C7 | N4 | H7 | 117.2° | 120.0° |
| C7 | C6 | C17 | 124.3° | 120.9° |
| C7 | C6 | N3 | 117.1° | 120.9° |
| C3 | C2 | C17 | 106.3° | 106.9° |
| C2 | C3 | N1 | 109.4° | 109.9° |
| C2 | C3 | H4 | 125.3° | 125.1° |
| C2 | C17 | C6 | 139.0° | 135.3° |
| C2 | C17 | C4 | 107.3° | 106.1° |
| O2 | C10 | O3 | 125.8° | 120.0° |
| C10 | O3 | H16 | 109.5° | 117.0° |
| C3 | N1 | C4 | 110.5° | 110.0° |
| N1 | C3 | H4 | 125.3° | 125.0° |
| C3 | N1 | H5 | 124.8° | 125.0° |
| C17 | C6 | N3 | 118.6° | 118.2° |
| C6 | C17 | C4 | 113.7° | 118.6° |
| C6 | N3 | C5 | 120.2° | 121.1° |
| C17 | C4 | N1 | 106.5° | 107.0° |
| C17 | C4 | N2 | 128.2° | 118.5° |
| N3 | C5 | N2 | 128.6° | 122.8° |
| N3 | C5 | H6 | 115.7° | 118.6° |
| N1 | C4 | N2 | 125.3° | 134.5° |
| C4 | N1 | H5 | 124.7° | 125.0° |
| C4 | N2 | C5 | 110.6° | 120.8° |
| N2 | C5 | H6 | 115.7° | 118.6° |
| H10 | C9 | H9 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H12 | 180.0° | 179.9° |
| C13 | C14 | C15 | H13 | 180.0° | 179.2° |
| C14 | C13 | C12 | C11 | 0.7° | 0.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.7° |
| C14 | C13 | C12 | H11 | 179.3° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 179.2° |
| C12 | C13 | C14 | C15 | 0.4° | 0.5° |
| C13 | C12 | C11 | H11 | 180.0° | 179.7° |
| C13 | C12 | C11 | C16 | 0.6° | 0.3° |
| C13 | C12 | C11 | C8 | 180.0° | 179.8° |
| C12 | C13 | C14 | H13 | 179.6° | 179.7° |
| C14 | C15 | C16 | H14 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.1° | 0.5° |
| C15 | C14 | C13 | H12 | 179.6° | 179.4° |
| C14 | C15 | C16 | H15 | 179.9° | 179.5° |
| C12 | C11 | C16 | C15 | 0.2° | 0.0° |
| C12 | C11 | C16 | C8 | 179.4° | 179.9° |
| C12 | C11 | C8 | C9 | 39.9° | 100.0° |
| C12 | C11 | C8 | N4 | 163.7° | 140.0° |
| C11 | C12 | C13 | H12 | 179.3° | 179.9° |
| C12 | C11 | C16 | H15 | 179.8° | 180.0° |
| C12 | C11 | C8 | H8 | 77.7° | 20.0° |
| C15 | C16 | C11 | H15 | 180.0° | 180.0° |
| C15 | C16 | C11 | C8 | 179.6° | 180.0° |
| C16 | C15 | C14 | H13 | 179.9° | 180.0° |
| C16 | C11 | C8 | C9 | 140.7° | 80.0° |
| C16 | C11 | C8 | N4 | 16.9° | 40.1° |
| C16 | C11 | C12 | H11 | 179.4° | 180.0° |
| C11 | C16 | C15 | H14 | 179.9° | 179.5° |
| C16 | C11 | C8 | H8 | 101.7° | 160.1° |
| C11 | C8 | C9 | N4 | 126.1° | 120.0° |
| C11 | C8 | C9 | H8 | 117.7° | 120.0° |
| C11 | C8 | N4 | H8 | 118.2° | 120.0° |
| C11 | C8 | C9 | C10 | 77.5° | 174.1° |
| C11 | C8 | N4 | C7 | 95.0° | 83.9° |
| C11 | C8 | C9 | H10 | 42.9° | 54.1° |
| C11 | C8 | C9 | H9 | 162.1° | 65.9° |
| C8 | C11 | C12 | H11 | 0.0° | 0.0° |
| C8 | C11 | C16 | H15 | 0.4° | 0.0° |
| C11 | C8 | N4 | H7 | 85.0° | 96.1° |
| O1 | C7 | N4 | C8 | 0.6° | 5.2° |
| O1 | C7 | N4 | C6 | 178.4° | 180.0° |
| O1 | C7 | C6 | C17 | 27.2° | 75.1° |
| O1 | C7 | C6 | N3 | 151.3° | 104.8° |
| O1 | C7 | N4 | H7 | 179.4° | 174.8° |
| C1 | C2 | C3 | C17 | 180.0° | 180.0° |
| C1 | C2 | C3 | N1 | 180.0° | 180.0° |
| C1 | C2 | C17 | C6 | 1.3° | 0.0° |
| C1 | C2 | C17 | C4 | 179.5° | 180.0° |
| C1 | C2 | C3 | H4 | 0.0° | 0.1° |
| C2 | C1 | H3 | H2 | 120.0° | 120.1° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C9 | C8 | N4 | H8 | 115.5° | 120.0° |
| C8 | C9 | C10 | H10 | 120.4° | 120.0° |
| C8 | C9 | C10 | H9 | 120.4° | 120.0° |
| C9 | C8 | N4 | C7 | 138.7° | 156.1° |
| C8 | C9 | C10 | O2 | 69.0° | 4.3° |
| C8 | C9 | C10 | O3 | 109.1° | 175.6° |
| C8 | C9 | H10 | H9 | 118.9° | 120.0° |
| C9 | C8 | N4 | H7 | 41.3° | 23.9° |
| N4 | C8 | C9 | C10 | 48.6° | 65.8° |
| C8 | N4 | C7 | H7 | 180.0° | 180.0° |
| C8 | N4 | C7 | C6 | 179.0° | 174.7° |
| N4 | C8 | C9 | H10 | 169.0° | 174.2° |
| N4 | C8 | C9 | H9 | 71.8° | 54.2° |
| C9 | C10 | O2 | O3 | 178.0° | 179.9° |
| C10 | C9 | H10 | H9 | 118.9° | 120.0° |
| C10 | C9 | C8 | H8 | 164.7° | 54.2° |
| C9 | C10 | O3 | H16 | 177.9° | 180.0° |
| N4 | C7 | C6 | C17 | 154.4° | 104.9° |
| N4 | C7 | C6 | N3 | 27.1° | 75.2° |
| C7 | N4 | C8 | H8 | 23.2° | 36.1° |
| C7 | C6 | C17 | C2 | 2.2° | 0.0° |
| C7 | C6 | C17 | N3 | 178.5° | 179.9° |
| C7 | C6 | C17 | C4 | 179.7° | 179.9° |
| C7 | C6 | N3 | C5 | 180.0° | 180.0° |
| C6 | C7 | N4 | H7 | 1.0° | 5.3° |
| C2 | C3 | N1 | H4 | 180.0° | 179.9° |
| C3 | C2 | C17 | C6 | 178.7° | 180.0° |
| C3 | C2 | C17 | C4 | 0.5° | 0.1° |
| C2 | C3 | N1 | C4 | 0.6° | 0.0° |
| C3 | C2 | C1 | H3 | 90.0° | 85.4° |
| C3 | C2 | C1 | H2 | 150.0° | 154.5° |
| C3 | C2 | C1 | H1 | 30.0° | 34.6° |
| C2 | C3 | N1 | H5 | 179.4° | 180.0° |
| C17 | C2 | C3 | N1 | 0.1° | 0.0° |
| C2 | C17 | C6 | C4 | 178.1° | 179.9° |
| C2 | C17 | C6 | N3 | 179.3° | 179.9° |
| C2 | C17 | C4 | N1 | 0.8° | 0.1° |
| C2 | C17 | C4 | N2 | 179.4° | 180.0° |
| C17 | C2 | C3 | H4 | 179.9° | 179.9° |
| C17 | C2 | C1 | H3 | 90.0° | 94.6° |
| C17 | C2 | C1 | H2 | 30.0° | 25.4° |
| C17 | C2 | C1 | H1 | 149.9° | 145.4° |
| O2 | C10 | C9 | H10 | 51.3° | 124.3° |
| O2 | C10 | C9 | H9 | 170.6° | 115.6° |
| O2 | C10 | O3 | H16 | 0.0° | 0.1° |
| O3 | C10 | C9 | H10 | 130.5° | 55.6° |
| O3 | C10 | C9 | H9 | 11.3° | 64.4° |
| C3 | N1 | C4 | C17 | 0.9° | 0.0° |
| C3 | N1 | C4 | H5 | 180.0° | 180.0° |
| C3 | N1 | C4 | N2 | 179.3° | 180.0° |
| C17 | C6 | N3 | C5 | 1.4° | 0.1° |
| C6 | C17 | C4 | N1 | 179.5° | 180.0° |
| C6 | C17 | C4 | N2 | 0.6° | 0.0° |
| N3 | C6 | C17 | C4 | 1.2° | 0.0° |
| C6 | N3 | C5 | N2 | 1.1° | 0.1° |
| C6 | N3 | C5 | H6 | 178.9° | 179.9° |
| C17 | C4 | N1 | N2 | 179.8° | 179.9° |
| C17 | C4 | N2 | C5 | 0.3° | 0.0° |
| C17 | C4 | N1 | H5 | 179.1° | 180.0° |
| N3 | C5 | N2 | C4 | 0.5° | 0.1° |
| N3 | C5 | N2 | H6 | 180.0° | 179.9° |
| N1 | C4 | N2 | C5 | 179.9° | 179.9° |
| C4 | N1 | C3 | H4 | 179.4° | 179.9° |
| C4 | N2 | C5 | H6 | 179.5° | 180.0° |
| N2 | C4 | N1 | H5 | 0.7° | 0.1° |
| H4 | C3 | N1 | H5 | 0.6° | 0.1° |
| H10 | C9 | C8 | H8 | 74.9° | 65.8° |
| H9 | C9 | C8 | H8 | 44.4° | 174.2° |
| H11 | C12 | C13 | H12 | 0.7° | 0.3° |
| H13 | C14 | C13 | H12 | 0.5° | 0.2° |
| H13 | C14 | C15 | H14 | 0.1° | 0.0° |
| H3 | C1 | H2 | H1 | 120.0° | 119.9° |
| H14 | C15 | C16 | H15 | 0.1° | 0.5° |
| H8 | C8 | N4 | H7 | 156.8° | 143.9° |
