A1AKE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.23Å | |
| C | N | sing | 1.35Å | 1.33Å | |
| N | C1 | sing | 1.46Å | 1.46Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| O2 | C2 | sing | 1.34Å | 1.31Å | |
| C3 | C1 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C7 | sing | 1.52Å | 1.51Å | |
| C10 | C9 | sing | 1.55Å | 1.51Å | |
| O3 | C10 | sing | 1.44Å | 1.45Å | |
| C6 | O3 | sing | 1.36Å | 1.38Å | |
| C11 | C | sing | 1.48Å | 1.49Å | |
| C11 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C13 | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.46Å | 1.43Å | Aromatic |
| C16 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C16 | doub | 1.42Å | 1.40Å | Aromatic |
| N3 | H | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| O2 | H3 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N | 123.0° | 120.0° |
| O | C | C11 | 121.7° | 120.0° |
| C | N | C1 | 122.9° | 120.0° |
| N | C | C11 | 115.2° | 120.0° |
| C | N | H1 | 118.6° | 120.0° |
| N | C1 | C2 | 109.6° | 109.5° |
| N | C1 | C3 | 112.1° | 109.5° |
| N | C1 | H2 | 108.9° | 109.5° |
| C1 | N | H1 | 118.5° | 120.0° |
| C1 | C2 | O1 | 121.5° | 120.0° |
| C1 | C2 | O2 | 113.4° | 120.0° |
| C2 | C1 | C3 | 110.1° | 109.5° |
| C2 | C1 | H2 | 108.0° | 109.4° |
| O1 | C2 | O2 | 125.2° | 120.0° |
| C2 | O2 | H3 | 109.5° | 117.0° |
| C1 | C3 | C4 | 121.3° | 120.1° |
| C1 | C3 | C8 | 120.1° | 120.1° |
| C3 | C1 | H2 | 108.0° | 109.5° |
| C3 | C4 | C5 | 120.9° | 120.4° |
| C4 | C3 | C8 | 118.5° | 119.7° |
| C3 | C4 | H4 | 119.6° | 119.8° |
| C4 | C5 | C6 | 118.9° | 120.2° |
| C5 | C4 | H4 | 119.5° | 119.8° |
| C4 | C5 | H5 | 120.6° | 119.9° |
| C5 | C6 | C7 | 121.9° | 118.9° |
| C5 | C6 | O3 | 125.4° | 129.9° |
| C6 | C5 | H5 | 120.5° | 119.9° |
| C6 | C7 | C8 | 118.6° | 120.7° |
| C6 | C7 | C9 | 107.9° | 107.0° |
| C7 | C6 | O3 | 112.7° | 111.2° |
| C7 | C8 | C3 | 121.1° | 120.0° |
| C8 | C7 | C9 | 133.5° | 132.2° |
| C7 | C8 | H6 | 119.5° | 119.9° |
| C3 | C8 | H6 | 119.5° | 120.0° |
| C7 | C9 | C10 | 100.6° | 101.9° |
| C7 | C9 | H7 | 111.6° | 110.9° |
| C7 | C9 | H8 | 111.6° | 111.0° |
| C9 | C10 | O3 | 106.5° | 102.8° |
| C9 | C10 | H9 | 110.2° | 110.8° |
| C9 | C10 | H10 | 110.2° | 110.7° |
| C10 | C9 | H7 | 111.7° | 110.9° |
| C10 | C9 | H8 | 111.6° | 110.9° |
| C10 | O3 | C6 | 105.1° | 109.2° |
| O3 | C10 | H9 | 110.2° | 110.7° |
| O3 | C10 | H10 | 110.2° | 110.9° |
| C | C11 | N1 | 117.6° | 120.9° |
| C | C11 | C16 | 121.8° | 120.9° |
| C11 | N1 | C12 | 117.7° | 121.1° |
| N1 | C11 | C16 | 120.5° | 118.2° |
| N1 | C12 | N2 | 128.6° | 122.8° |
| N1 | C12 | H11 | 115.7° | 118.6° |
| C12 | N2 | C13 | 111.7° | 120.8° |
| N2 | C12 | H11 | 115.7° | 118.6° |
| N2 | C13 | N3 | 125.2° | 134.5° |
| N2 | C13 | C16 | 126.4° | 118.5° |
| C13 | N3 | C14 | 108.0° | 110.0° |
| N3 | C13 | C16 | 108.3° | 107.0° |
| C13 | N3 | H | 126.0° | 125.0° |
| N3 | C14 | C15 | 110.3° | 110.0° |
| C14 | N3 | H | 126.0° | 125.0° |
| N3 | C14 | H12 | 124.9° | 125.0° |
| C14 | C15 | C16 | 106.8° | 106.9° |
| C14 | C15 | H13 | 126.6° | 126.5° |
| C15 | C14 | H12 | 124.8° | 125.0° |
| C15 | C16 | C11 | 138.3° | 135.3° |
| C15 | C16 | C13 | 106.6° | 106.2° |
| C16 | C15 | H13 | 126.6° | 126.6° |
| C11 | C16 | C13 | 115.0° | 118.5° |
| H9 | C10 | H10 | 109.4° | 110.7° |
| H7 | C9 | H8 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N | C11 | 178.6° | 180.0° |
| O | C | N | C1 | 3.1° | 0.1° |
| O | C | C11 | N1 | 172.7° | 180.0° |
| O | C | C11 | C16 | 8.3° | 0.0° |
| O | C | N | H1 | 176.9° | 180.0° |
| C | N | C1 | H1 | 180.0° | 179.9° |
| C | N | C1 | C2 | 152.2° | 85.0° |
| C | N | C1 | C3 | 85.3° | 155.0° |
| N | C | C11 | N1 | 8.6° | 0.0° |
| N | C | C11 | C16 | 170.3° | 180.0° |
| C | N | C1 | H2 | 34.1° | 35.0° |
| N | C1 | C2 | C3 | 123.8° | 120.0° |
| N | C1 | C2 | H2 | 118.6° | 120.0° |
| N | C1 | C2 | O1 | 176.4° | 0.0° |
| N | C1 | C2 | O2 | 4.6° | 180.0° |
| N | C1 | C3 | H2 | 120.0° | 120.0° |
| N | C1 | C3 | C4 | 46.4° | 39.5° |
| N | C1 | C3 | C8 | 132.8° | 139.9° |
| C1 | N | C | C11 | 175.5° | 180.0° |
| C1 | C2 | O1 | O2 | 179.0° | 180.0° |
| C2 | C1 | C3 | H2 | 117.7° | 119.9° |
| C2 | C1 | C3 | C4 | 75.9° | 80.6° |
| C2 | C1 | C3 | C8 | 104.8° | 100.0° |
| C1 | C2 | O2 | H3 | 179.1° | 180.0° |
| C2 | C1 | N | H1 | 27.8° | 95.0° |
| O1 | C2 | C1 | C3 | 59.9° | 120.0° |
| O1 | C2 | O2 | H3 | 0.0° | 0.0° |
| O1 | C2 | C1 | H2 | 57.8° | 120.0° |
| O2 | C2 | C1 | C3 | 119.2° | 60.0° |
| O2 | C2 | C1 | H2 | 123.1° | 60.0° |
| C1 | C3 | C4 | C8 | 179.3° | 179.4° |
| C1 | C3 | C4 | C5 | 178.3° | 179.8° |
| C1 | C3 | C8 | C7 | 179.8° | 180.0° |
| C1 | C3 | C4 | H4 | 1.7° | 0.5° |
| C1 | C3 | C8 | H6 | 0.2° | 0.4° |
| C3 | C1 | N | H1 | 94.7° | 25.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 2.9° | 0.3° |
| C4 | C3 | C8 | C7 | 0.9° | 0.6° |
| C3 | C4 | C5 | H5 | 177.1° | 179.7° |
| C4 | C3 | C8 | H6 | 179.1° | 179.8° |
| C4 | C3 | C1 | H2 | 166.4° | 159.5° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.9° | 0.4° |
| C5 | C4 | C3 | C8 | 2.4° | 0.4° |
| C4 | C5 | C6 | O3 | 178.0° | 179.0° |
| C5 | C6 | C7 | O3 | 179.9° | 179.5° |
| C5 | C6 | C7 | C8 | 0.5° | 0.6° |
| C5 | C6 | C7 | C9 | 179.5° | 179.1° |
| C5 | C6 | O3 | C10 | 163.0° | 161.2° |
| C6 | C5 | C4 | H4 | 177.1° | 179.9° |
| C6 | C7 | C8 | C9 | 178.7° | 179.6° |
| C6 | C7 | C8 | C3 | 0.1° | 0.7° |
| C6 | C7 | C9 | C10 | 15.3° | 15.2° |
| C7 | C6 | O3 | C10 | 16.9° | 19.4° |
| C7 | C6 | C5 | H5 | 178.1° | 179.6° |
| C6 | C7 | C8 | H6 | 179.9° | 179.7° |
| C6 | C7 | C9 | H7 | 103.3° | 133.3° |
| C6 | C7 | C9 | H8 | 133.8° | 103.0° |
| C7 | C8 | C3 | H6 | 180.0° | 179.6° |
| C8 | C7 | C9 | C10 | 163.5° | 164.4° |
| C8 | C7 | C6 | O3 | 179.4° | 178.9° |
| C8 | C7 | C9 | H7 | 77.9° | 46.4° |
| C8 | C7 | C9 | H8 | 45.0° | 77.4° |
| C3 | C8 | C7 | C9 | 178.7° | 178.9° |
| C8 | C3 | C4 | H4 | 177.6° | 179.9° |
| C8 | C3 | C1 | H2 | 12.9° | 19.9° |
| C7 | C9 | C10 | H7 | 118.5° | 118.1° |
| C7 | C9 | C10 | H8 | 118.5° | 118.2° |
| C7 | C9 | C10 | O3 | 25.1° | 25.3° |
| C9 | C7 | C6 | O3 | 0.4° | 1.4° |
| C9 | C7 | C8 | H6 | 1.4° | 0.7° |
| C7 | C9 | C10 | H9 | 144.7° | 93.0° |
| C7 | C9 | C10 | H10 | 94.4° | 143.8° |
| C7 | C9 | H7 | H8 | 124.1° | 123.8° |
| C9 | C10 | O3 | H9 | 119.6° | 118.4° |
| C9 | C10 | O3 | H10 | 119.5° | 118.4° |
| C9 | C10 | O3 | C6 | 26.4° | 27.9° |
| C9 | C10 | H9 | H10 | 121.3° | 123.2° |
| C10 | C9 | H7 | H8 | 124.2° | 123.7° |
| O3 | C10 | H9 | H10 | 121.3° | 123.4° |
| O3 | C10 | C9 | H7 | 93.4° | 143.4° |
| O3 | C10 | C9 | H8 | 143.6° | 92.9° |
| O3 | C6 | C5 | H5 | 2.0° | 1.0° |
| C6 | O3 | C10 | H9 | 145.9° | 90.4° |
| C6 | O3 | C10 | H10 | 93.2° | 146.3° |
| C | C11 | N1 | C16 | 179.0° | 180.0° |
| C | C11 | N1 | C12 | 176.6° | 180.0° |
| C | C11 | C16 | C15 | 7.0° | 0.0° |
| C | C11 | C16 | C13 | 177.4° | 180.0° |
| C11 | C | N | H1 | 4.5° | 0.1° |
| C11 | N1 | C12 | N2 | 1.6° | 0.0° |
| N1 | C11 | C16 | C15 | 174.0° | 180.0° |
| N1 | C11 | C16 | C13 | 1.6° | 0.0° |
| C11 | N1 | C12 | H11 | 178.4° | 180.0° |
| N1 | C12 | N2 | H11 | 180.0° | 180.0° |
| N1 | C12 | N2 | C13 | 0.1° | 0.0° |
| C12 | N1 | C11 | C16 | 2.4° | 0.0° |
| C12 | N2 | C13 | N3 | 174.5° | 179.9° |
| C12 | N2 | C13 | C16 | 0.9° | 0.0° |
| N2 | C13 | N3 | C16 | 176.1° | 180.0° |
| N2 | C13 | N3 | C14 | 177.2° | 180.0° |
| N2 | C13 | C16 | C15 | 177.1° | 180.0° |
| N2 | C13 | C16 | C11 | 0.2° | 0.0° |
| N2 | C13 | N3 | H | 2.8° | 0.1° |
| C13 | N2 | C12 | H11 | 179.9° | 180.0° |
| C13 | N3 | C14 | H | 180.0° | 179.9° |
| C13 | N3 | C14 | C15 | 0.7° | 0.0° |
| N3 | C13 | C16 | C15 | 1.0° | 0.0° |
| N3 | C13 | C16 | C11 | 175.9° | 180.0° |
| C13 | N3 | C14 | H12 | 179.3° | 180.0° |
| N3 | C14 | C15 | H12 | 180.0° | 180.0° |
| N3 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | N3 | C13 | C16 | 1.0° | 0.0° |
| N3 | C14 | C15 | H13 | 180.0° | 180.0° |
| C14 | C15 | C16 | H13 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 175.2° | 180.0° |
| C14 | C15 | C16 | C13 | 0.6° | 0.0° |
| C15 | C14 | N3 | H | 179.3° | 180.0° |
| C15 | C16 | C11 | C13 | 175.6° | 180.0° |
| C16 | C15 | C14 | H12 | 180.0° | 180.0° |
| C11 | C16 | C15 | H13 | 4.8° | 0.0° |
| C16 | C13 | N3 | H | 178.9° | 180.0° |
| C13 | C16 | C15 | H13 | 179.4° | 180.0° |
| H | N3 | C14 | H12 | 0.7° | 0.1° |
| H4 | C4 | C5 | H5 | 2.9° | 0.1° |
| H9 | C10 | C9 | H7 | 26.2° | 25.1° |
| H9 | C10 | C9 | H8 | 96.8° | 148.7° |
| H10 | C10 | C9 | H7 | 147.0° | 98.1° |
| H10 | C10 | C9 | H8 | 24.1° | 25.5° |
| H13 | C15 | C14 | H12 | 0.0° | 0.0° |
| H2 | C1 | N | H1 | 145.8° | 145.1° |
