A1AKH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.45Å | |
| C1 | N | sing | 1.46Å | 1.46Å | |
| N | C2 | sing | 1.39Å | 1.39Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.50Å | |
| O | C6 | doub | 1.22Å | 1.21Å | |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| O1 | C9 | doub | 1.21Å | 1.22Å | |
| O2 | C9 | sing | 1.34Å | 1.25Å | |
| C7 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | BR | sing | 1.89Å | 1.90Å | |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C5 | sing | 1.33Å | 1.34Å | Aromatic |
| C16 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C2 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 110.2° | 120.0° |
| C | N | C2 | 119.6° | 120.0° |
| N | C | H3 | 109.5° | 109.5° |
| N | C | H1 | 109.4° | 109.5° |
| N | C | H2 | 109.5° | 109.5° |
| C1 | N | C2 | 120.7° | 120.1° |
| N | C1 | H5 | 109.5° | 109.5° |
| N | C1 | H6 | 109.4° | 109.5° |
| N | C1 | H4 | 109.5° | 109.5° |
| N | C2 | C3 | 121.5° | 120.4° |
| N | C2 | C16 | 121.0° | 120.4° |
| C2 | C3 | C4 | 120.4° | 118.4° |
| C3 | C2 | C16 | 117.4° | 119.2° |
| C2 | C3 | H7 | 119.8° | 120.8° |
| C3 | C4 | C5 | 118.3° | 119.1° |
| C3 | C4 | H8 | 120.9° | 120.4° |
| C4 | C3 | H7 | 119.8° | 120.8° |
| C4 | C5 | C6 | 118.7° | 119.6° |
| C4 | C5 | N2 | 122.7° | 120.7° |
| C5 | C4 | H8 | 120.8° | 120.5° |
| C5 | C6 | O | 121.1° | 120.0° |
| C5 | C6 | N1 | 116.4° | 120.0° |
| C6 | C5 | N2 | 118.2° | 119.6° |
| O | C6 | N1 | 122.2° | 120.0° |
| C6 | N1 | C7 | 122.1° | 120.0° |
| C6 | N1 | H9 | 119.0° | 120.0° |
| N1 | C7 | C8 | 108.2° | 109.5° |
| N1 | C7 | C10 | 113.3° | 109.4° |
| C7 | N1 | H9 | 119.0° | 120.0° |
| N1 | C7 | H | 109.3° | 109.4° |
| C7 | C8 | C9 | 109.5° | 109.5° |
| C8 | C7 | C10 | 109.1° | 109.5° |
| C8 | C7 | H | 108.3° | 109.5° |
| C7 | C8 | H11 | 109.5° | 109.5° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C8 | C9 | O1 | 124.4° | 120.0° |
| C8 | C9 | O2 | 113.5° | 120.0° |
| C9 | C8 | H11 | 109.5° | 109.4° |
| C9 | C8 | H10 | 109.5° | 109.5° |
| O1 | C9 | O2 | 121.1° | 120.0° |
| C9 | O2 | H12 | 109.5° | 117.0° |
| C7 | C10 | C11 | 122.9° | 120.0° |
| C7 | C10 | C15 | 118.8° | 120.0° |
| C10 | C7 | H | 108.6° | 109.5° |
| C10 | C11 | C12 | 121.0° | 120.0° |
| C11 | C10 | C15 | 118.3° | 120.0° |
| C10 | C11 | H13 | 119.5° | 120.0° |
| C11 | C12 | C13 | 119.0° | 120.0° |
| C11 | C12 | H14 | 120.5° | 120.0° |
| C12 | C11 | H13 | 119.5° | 120.0° |
| C12 | C13 | BR | 120.0° | 120.0° |
| C12 | C13 | C14 | 121.2° | 120.0° |
| C13 | C12 | H14 | 120.5° | 120.0° |
| BR | C13 | C14 | 118.9° | 120.0° |
| C13 | C14 | C15 | 119.3° | 120.0° |
| C13 | C14 | H15 | 120.4° | 120.0° |
| C14 | C15 | C10 | 121.3° | 120.0° |
| C14 | C15 | H16 | 119.3° | 120.0° |
| C15 | C14 | H15 | 120.4° | 120.0° |
| C10 | C15 | H16 | 119.3° | 120.0° |
| C5 | N2 | C16 | 118.1° | 121.7° |
| N2 | C16 | C2 | 123.1° | 120.7° |
| N2 | C16 | H17 | 118.5° | 119.6° |
| C2 | C16 | H17 | 118.4° | 119.6° |
| H11 | C8 | H10 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H4 | 109.5° | 109.4° |
| H6 | C1 | H4 | 109.5° | 109.4° |
| H3 | C | H1 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C2 | 146.1° | 180.0° |
| C | N | C2 | C3 | 47.2° | 173.8° |
| C | N | C2 | C16 | 135.4° | 6.6° |
| C | N | C1 | H5 | 180.0° | 90.0° |
| C | N | C1 | H6 | 60.0° | 30.0° |
| C | N | C1 | H4 | 60.0° | 150.0° |
| N | C | H3 | H1 | 120.0° | 120.0° |
| N | C | H3 | H2 | 120.0° | 120.0° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| C1 | N | C2 | C3 | 169.8° | 6.3° |
| C1 | N | C2 | C16 | 7.6° | 173.3° |
| N | C1 | H5 | H6 | 120.0° | 120.1° |
| N | C1 | H5 | H4 | 120.0° | 120.0° |
| N | C1 | H6 | H4 | 120.0° | 120.0° |
| C1 | N | C | H3 | 180.0° | 174.4° |
| C1 | N | C | H1 | 60.0° | 54.4° |
| C1 | N | C | H2 | 60.0° | 65.6° |
| N | C2 | C3 | C16 | 177.5° | 179.6° |
| N | C2 | C3 | C4 | 177.1° | 180.0° |
| N | C2 | C16 | N2 | 177.5° | 179.7° |
| N | C2 | C3 | H7 | 2.9° | 0.0° |
| N | C2 | C16 | H17 | 2.5° | 0.2° |
| C2 | N | C1 | H5 | 33.9° | 89.9° |
| C2 | N | C1 | H6 | 153.9° | 150.0° |
| C2 | N | C1 | H4 | 86.1° | 30.0° |
| C2 | N | C | H3 | 33.5° | 5.6° |
| C2 | N | C | H1 | 86.5° | 125.7° |
| C2 | N | C | H2 | 153.5° | 114.3° |
| C2 | C3 | C4 | H7 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.4° | 0.0° |
| C3 | C2 | C16 | N2 | 0.0° | 0.7° |
| C2 | C3 | C4 | H8 | 178.6° | 179.7° |
| C3 | C2 | C16 | H17 | 180.0° | 179.8° |
| C3 | C4 | C5 | H8 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 171.0° | 179.8° |
| C3 | C4 | C5 | N2 | 2.2° | 0.2° |
| C4 | C3 | C2 | C16 | 0.4° | 0.4° |
| C4 | C5 | C6 | N2 | 173.5° | 179.9° |
| C4 | C5 | C6 | O | 15.3° | 0.0° |
| C4 | C5 | C6 | N1 | 158.2° | 180.0° |
| C4 | C5 | N2 | C16 | 1.8° | 0.1° |
| C5 | C4 | C3 | H7 | 178.6° | 180.0° |
| C5 | C6 | O | N1 | 173.1° | 180.0° |
| C5 | C6 | N1 | C7 | 179.5° | 175.0° |
| C6 | C5 | N2 | C16 | 171.4° | 180.0° |
| C5 | C6 | N1 | H9 | 0.5° | 4.7° |
| C6 | C5 | C4 | H8 | 9.1° | 0.1° |
| O | C6 | N1 | C7 | 6.1° | 5.0° |
| O | C6 | C5 | N2 | 171.2° | 179.9° |
| O | C6 | N1 | H9 | 173.9° | 175.3° |
| C6 | N1 | C7 | H9 | 180.0° | 179.7° |
| C6 | N1 | C7 | C8 | 161.7° | 80.8° |
| C6 | N1 | C7 | C10 | 77.3° | 159.2° |
| N1 | C6 | C5 | N2 | 15.3° | 0.1° |
| C6 | N1 | C7 | H | 44.0° | 39.2° |
| N1 | C7 | C8 | C10 | 123.7° | 120.0° |
| N1 | C7 | C8 | H | 118.4° | 119.9° |
| N1 | C7 | C8 | C9 | 43.0° | 173.1° |
| N1 | C7 | C10 | H | 121.6° | 119.9° |
| N1 | C7 | C10 | C11 | 9.8° | 140.0° |
| N1 | C7 | C10 | C15 | 173.2° | 39.8° |
| N1 | C7 | C8 | H11 | 163.0° | 53.1° |
| N1 | C7 | C8 | H10 | 77.0° | 66.9° |
| C7 | C8 | C9 | H11 | 120.0° | 120.0° |
| C7 | C8 | C9 | H10 | 120.0° | 120.0° |
| C7 | C8 | C9 | O1 | 64.0° | 3.0° |
| C7 | C8 | C9 | O2 | 105.2° | 177.0° |
| C8 | C7 | C10 | H | 117.8° | 120.1° |
| C8 | C7 | C10 | C11 | 110.8° | 100.0° |
| C8 | C7 | C10 | C15 | 66.2° | 80.2° |
| C8 | C7 | N1 | H9 | 18.3° | 98.9° |
| C7 | C8 | H11 | H10 | 120.0° | 120.0° |
| C8 | C9 | O1 | O2 | 168.4° | 180.0° |
| C9 | C8 | C7 | C10 | 80.6° | 66.9° |
| C9 | C8 | C7 | H | 161.4° | 53.2° |
| C9 | C8 | H11 | H10 | 120.0° | 120.0° |
| C8 | C9 | O2 | H12 | 169.6° | 180.0° |
| O1 | C9 | C8 | H11 | 56.0° | 123.1° |
| O1 | C9 | C8 | H10 | 176.0° | 117.0° |
| O1 | C9 | O2 | H12 | 0.0° | 0.0° |
| O2 | C9 | C8 | H11 | 134.8° | 56.9° |
| O2 | C9 | C8 | H10 | 14.8° | 63.1° |
| C7 | C10 | C11 | C15 | 177.0° | 179.8° |
| C7 | C10 | C11 | C12 | 176.9° | 180.0° |
| C7 | C10 | C15 | C14 | 177.5° | 180.0° |
| C10 | C7 | N1 | H9 | 102.7° | 21.1° |
| C10 | C7 | C8 | H11 | 39.4° | 173.1° |
| C10 | C7 | C8 | H10 | 159.4° | 53.1° |
| C7 | C10 | C15 | H16 | 2.5° | 0.0° |
| C7 | C10 | C11 | H13 | 3.1° | 0.0° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C11 | C10 | C15 | C14 | 0.3° | 0.2° |
| C11 | C10 | C7 | H | 131.4° | 20.1° |
| C11 | C10 | C15 | H16 | 179.6° | 179.8° |
| C10 | C11 | C12 | H14 | 179.5° | 180.0° |
| C11 | C12 | C13 | H14 | 180.0° | 179.9° |
| C11 | C12 | C13 | BR | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.3° |
| C12 | C11 | C10 | C15 | 0.1° | 0.2° |
| C12 | C13 | BR | C14 | 179.8° | 179.6° |
| C12 | C13 | C14 | C15 | 0.0° | 0.3° |
| C13 | C12 | C11 | H13 | 179.5° | 180.0° |
| C12 | C13 | C14 | H15 | 180.0° | 179.7° |
| BR | C13 | C14 | C15 | 179.8° | 180.0° |
| BR | C13 | C12 | H14 | 0.3° | 0.1° |
| BR | C13 | C14 | H15 | 0.2° | 0.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.4° | 0.0° |
| C13 | C14 | C15 | H16 | 179.6° | 180.0° |
| C14 | C13 | C12 | H14 | 179.6° | 179.8° |
| C14 | C15 | C10 | H16 | 180.0° | 180.0° |
| C15 | C10 | C7 | H | 51.6° | 159.7° |
| C15 | C10 | C11 | H13 | 179.9° | 179.8° |
| C10 | C15 | C14 | H15 | 179.6° | 180.0° |
| C5 | N2 | C16 | C2 | 0.7° | 0.6° |
| N2 | C5 | C4 | H8 | 177.8° | 179.9° |
| C5 | N2 | C16 | H17 | 179.3° | 179.9° |
| N2 | C16 | C2 | H17 | 180.0° | 179.5° |
| C16 | C2 | C3 | H7 | 179.6° | 179.6° |
| H9 | N1 | C7 | H | 136.0° | 141.1° |
| H8 | C4 | C3 | H7 | 1.5° | 0.3° |
| H | C7 | C8 | H11 | 78.6° | 66.8° |
| H | C7 | C8 | H10 | 41.4° | 173.2° |
| H16 | C15 | C14 | H15 | 0.4° | 0.0° |
| H14 | C12 | C11 | H13 | 0.5° | 0.1° |
| H5 | C1 | H6 | H4 | 120.0° | 119.9° |
| H3 | C | H1 | H2 | 120.0° | 120.0° |
