A1AKI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.45Å | |
| N | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| N1 | C1 | doub | 1.30Å | 1.31Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.50Å | |
| O | C4 | doub | 1.22Å | 1.23Å | |
| C4 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C5 | sing | 1.46Å | 1.46Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| O1 | C7 | doub | 1.21Å | 1.23Å | |
| O2 | C7 | sing | 1.34Å | 1.31Å | |
| C5 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | BR | sing | 1.89Å | 1.90Å | |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C15 | sing | 1.31Å | 1.34Å | Aromatic |
| C16 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| N | C16 | sing | 1.37Å | 1.35Å | Aromatic |
| C5 | H | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | N1 | 120.7° | 125.9° |
| C | N | C16 | 128.2° | 125.9° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H3 | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.5° |
| N | N1 | C1 | 106.4° | 109.7° |
| N1 | N | C16 | 110.8° | 108.2° |
| N1 | C1 | C2 | 111.1° | 108.6° |
| N1 | C1 | H4 | 124.4° | 125.7° |
| C1 | C2 | C3 | 138.2° | 134.0° |
| C1 | C2 | C16 | 104.4° | 107.1° |
| C2 | C1 | H4 | 124.4° | 125.7° |
| C2 | C3 | C4 | 120.0° | 121.1° |
| C2 | C3 | C14 | 117.6° | 117.8° |
| C3 | C2 | C16 | 117.4° | 119.0° |
| C3 | C4 | O | 121.1° | 120.0° |
| C3 | C4 | N2 | 116.7° | 120.0° |
| C4 | C3 | C14 | 122.3° | 121.1° |
| O | C4 | N2 | 122.2° | 120.0° |
| C4 | N2 | C5 | 122.3° | 120.0° |
| C4 | N2 | H5 | 118.8° | 120.0° |
| N2 | C5 | C6 | 105.4° | 109.5° |
| N2 | C5 | C8 | 112.4° | 109.5° |
| N2 | C5 | H | 110.3° | 109.5° |
| C5 | N2 | H5 | 118.8° | 120.0° |
| C5 | C6 | C7 | 111.9° | 109.5° |
| C6 | C5 | C8 | 109.6° | 109.5° |
| C6 | C5 | H | 109.4° | 109.5° |
| C5 | C6 | H7 | 108.9° | 109.4° |
| C5 | C6 | H6 | 108.9° | 109.5° |
| C6 | C7 | O1 | 122.6° | 120.0° |
| C6 | C7 | O2 | 113.7° | 120.0° |
| C7 | C6 | H7 | 108.8° | 109.5° |
| C7 | C6 | H6 | 108.9° | 109.5° |
| O1 | C7 | O2 | 123.7° | 120.0° |
| C7 | O2 | H8 | 109.5° | 117.0° |
| C5 | C8 | C9 | 120.6° | 120.0° |
| C5 | C8 | C13 | 121.2° | 120.0° |
| C8 | C5 | H | 109.5° | 109.5° |
| C8 | C9 | C10 | 121.2° | 120.0° |
| C9 | C8 | C13 | 118.2° | 120.0° |
| C8 | C9 | H9 | 119.4° | 120.0° |
| C9 | C10 | C11 | 119.0° | 120.0° |
| C9 | C10 | H10 | 120.5° | 120.0° |
| C10 | C9 | H9 | 119.4° | 120.0° |
| C10 | C11 | BR | 119.4° | 120.0° |
| C10 | C11 | C12 | 121.3° | 120.0° |
| C11 | C10 | H10 | 120.5° | 120.0° |
| BR | C11 | C12 | 119.2° | 120.1° |
| C11 | C12 | C13 | 119.1° | 120.0° |
| C11 | C12 | H11 | 120.5° | 120.0° |
| C12 | C13 | C8 | 121.2° | 120.0° |
| C12 | C13 | H12 | 119.4° | 120.0° |
| C13 | C12 | H11 | 120.5° | 120.0° |
| C8 | C13 | H12 | 119.4° | 120.0° |
| C3 | C14 | C15 | 119.3° | 119.3° |
| C3 | C14 | H13 | 120.4° | 120.3° |
| C14 | C15 | N3 | 124.5° | 121.7° |
| C14 | C15 | H14 | 117.8° | 119.1° |
| C15 | C14 | H13 | 120.3° | 120.3° |
| C15 | N3 | C16 | 115.1° | 121.9° |
| N3 | C15 | H14 | 117.8° | 119.2° |
| N3 | C16 | C2 | 125.9° | 120.2° |
| N3 | C16 | N | 127.1° | 133.4° |
| C2 | C16 | N | 107.0° | 106.4° |
| H7 | C6 | H6 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.4° |
| H3 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | N1 | C16 | 173.6° | 179.9° |
| C | N | N1 | C1 | 168.3° | 180.0° |
| C | N | C16 | N3 | 13.7° | 0.0° |
| C | N | C16 | C2 | 167.2° | 179.9° |
| N | C | H2 | H3 | 120.0° | 120.0° |
| N | C | H2 | H1 | 120.0° | 120.0° |
| N | C | H3 | H1 | 120.0° | 120.0° |
| N | N1 | C1 | C2 | 2.7° | 0.0° |
| N1 | N | C16 | N3 | 173.3° | 180.0° |
| N1 | N | C16 | C2 | 5.8° | 0.0° |
| N1 | N | C | H2 | 0.0° | 90.0° |
| N1 | N | C | H3 | 120.0° | 150.0° |
| N1 | N | C | H1 | 120.0° | 29.9° |
| N | N1 | C1 | H4 | 177.3° | 179.9° |
| N1 | C1 | C2 | H4 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 180.0° | 180.0° |
| N1 | C1 | C2 | C16 | 0.8° | 0.0° |
| C1 | N1 | N | C16 | 5.3° | 0.0° |
| C1 | C2 | C3 | C16 | 179.2° | 179.9° |
| C1 | C2 | C3 | C4 | 7.3° | 0.1° |
| C1 | C2 | C3 | C14 | 176.8° | 180.0° |
| C1 | C2 | C16 | N3 | 175.2° | 180.0° |
| C1 | C2 | C16 | N | 3.9° | 0.0° |
| C2 | C3 | C4 | C14 | 175.7° | 179.9° |
| C2 | C3 | C4 | O | 21.0° | 0.1° |
| C2 | C3 | C4 | N2 | 157.0° | 179.9° |
| C2 | C3 | C14 | C15 | 0.3° | 0.1° |
| C3 | C2 | C16 | N3 | 4.3° | 0.0° |
| C3 | C2 | C16 | N | 176.7° | 180.0° |
| C2 | C3 | C14 | H13 | 179.7° | 179.9° |
| C3 | C2 | C1 | H4 | 0.0° | 0.0° |
| C3 | C4 | O | N2 | 177.8° | 180.0° |
| C3 | C4 | N2 | C5 | 177.6° | 175.0° |
| C4 | C3 | C14 | C15 | 176.1° | 180.0° |
| C4 | C3 | C2 | C16 | 173.5° | 180.0° |
| C3 | C4 | N2 | H5 | 2.4° | 4.9° |
| C4 | C3 | C14 | H13 | 3.9° | 0.0° |
| O | C4 | N2 | C5 | 0.3° | 5.0° |
| O | C4 | C3 | C14 | 163.3° | 180.0° |
| O | C4 | N2 | H5 | 179.7° | 175.0° |
| C4 | N2 | C5 | H5 | 180.0° | 179.9° |
| C4 | N2 | C5 | C6 | 154.6° | 84.2° |
| C4 | N2 | C5 | C8 | 86.0° | 155.8° |
| N2 | C4 | C3 | C14 | 18.8° | 0.0° |
| C4 | N2 | C5 | H | 36.6° | 35.8° |
| N2 | C5 | C6 | C8 | 121.2° | 120.0° |
| N2 | C5 | C6 | H | 118.7° | 120.0° |
| N2 | C5 | C6 | C7 | 62.5° | 173.4° |
| N2 | C5 | C8 | H | 123.0° | 120.0° |
| N2 | C5 | C8 | C9 | 166.0° | 140.0° |
| N2 | C5 | C8 | C13 | 12.4° | 39.7° |
| N2 | C5 | C6 | H7 | 177.2° | 53.4° |
| N2 | C5 | C6 | H6 | 57.9° | 66.6° |
| C5 | C6 | C7 | H7 | 120.3° | 120.0° |
| C5 | C6 | C7 | H6 | 120.4° | 120.0° |
| C5 | C6 | C7 | O1 | 123.9° | 6.7° |
| C5 | C6 | C7 | O2 | 54.2° | 173.3° |
| C6 | C5 | C8 | H | 120.1° | 120.0° |
| C6 | C5 | C8 | C9 | 49.0° | 100.0° |
| C6 | C5 | C8 | C13 | 129.4° | 80.3° |
| C5 | C6 | H7 | H6 | 118.9° | 120.0° |
| C6 | C5 | N2 | H5 | 25.3° | 95.9° |
| C6 | C7 | O1 | O2 | 177.9° | 180.0° |
| C7 | C6 | C5 | C8 | 58.8° | 66.6° |
| C7 | C6 | C5 | H | 178.9° | 53.4° |
| C7 | C6 | H7 | H6 | 118.9° | 120.0° |
| C6 | C7 | O2 | H8 | 178.1° | 179.9° |
| O1 | C7 | C6 | H7 | 3.6° | 113.3° |
| O1 | C7 | C6 | H6 | 115.7° | 126.7° |
| O1 | C7 | O2 | H8 | 0.0° | 0.0° |
| O2 | C7 | C6 | H7 | 174.6° | 66.7° |
| O2 | C7 | C6 | H6 | 66.2° | 53.3° |
| C5 | C8 | C9 | C13 | 178.4° | 179.8° |
| C5 | C8 | C9 | C10 | 179.3° | 180.0° |
| C5 | C8 | C13 | C12 | 178.6° | 180.0° |
| C8 | C5 | C6 | H7 | 61.6° | 173.4° |
| C8 | C5 | C6 | H6 | 179.1° | 53.4° |
| C5 | C8 | C13 | H12 | 1.4° | 0.1° |
| C5 | C8 | C9 | H9 | 0.7° | 0.0° |
| C8 | C5 | N2 | H5 | 94.1° | 24.1° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.1° |
| C9 | C8 | C13 | C12 | 0.2° | 0.2° |
| C9 | C8 | C5 | H | 71.0° | 20.0° |
| C8 | C9 | C10 | H10 | 179.7° | 179.7° |
| C9 | C8 | C13 | H12 | 179.8° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.6° |
| C9 | C10 | C11 | BR | 179.4° | 179.6° |
| C9 | C10 | C11 | C12 | 1.0° | 0.4° |
| C10 | C9 | C8 | C13 | 0.9° | 0.2° |
| C10 | C11 | BR | C12 | 179.7° | 180.0° |
| C10 | C11 | C12 | C13 | 1.7° | 0.4° |
| C11 | C10 | C9 | H9 | 179.7° | 179.9° |
| C10 | C11 | C12 | H11 | 178.3° | 179.8° |
| BR | C11 | C12 | C13 | 178.7° | 179.7° |
| BR | C11 | C10 | H10 | 0.6° | 0.0° |
| BR | C11 | C12 | H11 | 1.3° | 0.2° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C8 | 1.1° | 0.1° |
| C12 | C11 | C10 | H10 | 179.0° | 180.0° |
| C11 | C12 | C13 | H12 | 178.9° | 180.0° |
| C12 | C13 | C8 | H12 | 180.0° | 179.9° |
| C13 | C8 | C5 | H | 110.6° | 159.8° |
| C13 | C8 | C9 | H9 | 179.1° | 179.8° |
| C8 | C13 | C12 | H11 | 178.9° | 179.9° |
| C3 | C14 | C15 | H13 | 180.0° | 180.0° |
| C3 | C14 | C15 | N3 | 1.8° | 0.0° |
| C14 | C3 | C2 | C16 | 2.4° | 0.1° |
| C3 | C14 | C15 | H14 | 178.2° | 180.0° |
| C14 | C15 | N3 | H14 | 180.0° | 180.0° |
| C14 | C15 | N3 | C16 | 0.3° | 0.0° |
| C15 | N3 | C16 | C2 | 2.8° | 0.0° |
| C15 | N3 | C16 | N | 178.3° | 180.0° |
| N3 | C15 | C14 | H13 | 178.2° | 180.0° |
| N3 | C16 | C2 | N | 179.1° | 180.0° |
| C16 | N3 | C15 | H14 | 179.7° | 180.0° |
| C16 | C2 | C1 | H4 | 179.3° | 179.9° |
| C16 | N | C | H2 | 172.4° | 90.0° |
| C16 | N | C | H3 | 52.4° | 30.0° |
| C16 | N | C | H1 | 67.6° | 150.0° |
| H | C5 | C6 | H7 | 58.5° | 66.6° |
| H | C5 | C6 | H6 | 60.7° | 173.4° |
| H | C5 | N2 | H5 | 143.4° | 144.1° |
| H10 | C10 | C9 | H9 | 0.3° | 0.3° |
| H12 | C13 | C12 | H11 | 1.1° | 0.1° |
| H14 | C15 | C14 | H13 | 1.8° | 0.0° |
| H2 | C | H3 | H1 | 120.0° | 119.9° |
