A1AKP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.20Å | |
| O1 | C | sing | 1.34Å | 1.33Å | |
| C | C1 | sing | 1.51Å | 1.48Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| N | C2 | sing | 1.47Å | 1.46Å | |
| C3 | N | sing | 1.35Å | 1.33Å | |
| O2 | C3 | doub | 1.22Å | 1.22Å | |
| C4 | C3 | sing | 1.48Å | 1.51Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.46Å | 1.43Å | Aromatic |
| C7 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
| N2 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | BR | sing | 1.89Å | 1.91Å | |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | O1 | 123.2° | 120.0° |
| O | C | C1 | 121.6° | 120.0° |
| O1 | C | C1 | 112.2° | 120.0° |
| C | O1 | H2 | 109.5° | 117.0° |
| C | C1 | C2 | 93.8° | 109.5° |
| C | C1 | H3 | 113.2° | 109.5° |
| C | C1 | H4 | 113.3° | 109.5° |
| C1 | C2 | N | 112.2° | 109.4° |
| C1 | C2 | C11 | 112.4° | 109.5° |
| C1 | C2 | H | 103.1° | 109.5° |
| C2 | C1 | H3 | 113.3° | 109.5° |
| C2 | C1 | H4 | 113.2° | 109.5° |
| C2 | N | C3 | 123.7° | 120.0° |
| N | C2 | C11 | 120.3° | 109.5° |
| N | C2 | H | 103.4° | 109.5° |
| C2 | N | H5 | 118.1° | 120.0° |
| N | C3 | O2 | 120.3° | 120.0° |
| N | C3 | C4 | 117.9° | 120.0° |
| C3 | N | H5 | 118.1° | 120.0° |
| O2 | C3 | C4 | 121.0° | 120.0° |
| C3 | C4 | C5 | 118.6° | 119.5° |
| C3 | C4 | N2 | 118.6° | 119.5° |
| C4 | C5 | C6 | 119.4° | 119.6° |
| C5 | C4 | N2 | 122.8° | 121.0° |
| C4 | C5 | H6 | 120.3° | 120.1° |
| C5 | C6 | C7 | 117.3° | 118.4° |
| C6 | C5 | H6 | 120.3° | 120.2° |
| C5 | C6 | H7 | 121.4° | 120.9° |
| C6 | C7 | N1 | 131.1° | 133.7° |
| C6 | C7 | C10 | 121.8° | 119.1° |
| C7 | C6 | H7 | 121.4° | 120.7° |
| C7 | N1 | C8 | 109.0° | 109.9° |
| N1 | C7 | C10 | 107.1° | 107.2° |
| C7 | N1 | H1 | 125.5° | 125.0° |
| N1 | C8 | C9 | 110.2° | 110.1° |
| C8 | N1 | H1 | 125.5° | 125.1° |
| N1 | C8 | H8 | 124.9° | 124.9° |
| C8 | C9 | C10 | 106.1° | 107.0° |
| C9 | C8 | H8 | 124.9° | 125.0° |
| C8 | C9 | H9 | 126.9° | 126.4° |
| C9 | C10 | C7 | 107.6° | 105.8° |
| C9 | C10 | N2 | 132.8° | 133.7° |
| C10 | C9 | H9 | 126.9° | 126.5° |
| C7 | C10 | N2 | 119.6° | 120.5° |
| C10 | N2 | C4 | 119.0° | 121.4° |
| C2 | C11 | C12 | 125.0° | 120.0° |
| C2 | C11 | C16 | 114.1° | 120.0° |
| C11 | C2 | H | 102.9° | 109.5° |
| C11 | C12 | C13 | 121.2° | 120.0° |
| C12 | C11 | C16 | 118.0° | 120.0° |
| C11 | C12 | H10 | 119.5° | 120.0° |
| C12 | C13 | C14 | 119.0° | 120.0° |
| C12 | C13 | H11 | 120.5° | 120.0° |
| C13 | C12 | H10 | 119.4° | 120.0° |
| C13 | C14 | BR | 120.7° | 120.1° |
| C13 | C14 | C15 | 120.6° | 119.9° |
| C14 | C13 | H11 | 120.5° | 120.0° |
| BR | C14 | C15 | 118.7° | 120.0° |
| C14 | C15 | C16 | 119.5° | 120.0° |
| C14 | C15 | H12 | 120.2° | 119.9° |
| C15 | C16 | C11 | 121.7° | 120.0° |
| C16 | C15 | H12 | 120.3° | 120.0° |
| C15 | C16 | H13 | 119.1° | 120.0° |
| C11 | C16 | H13 | 119.2° | 120.0° |
| H3 | C1 | H4 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | O1 | C1 | 160.5° | 180.0° |
| O | C | C1 | C2 | 97.1° | 6.7° |
| O | C | C1 | H3 | 20.2° | 126.7° |
| O | C | C1 | H4 | 145.6° | 113.3° |
| O | C | O1 | H2 | 0.0° | 0.1° |
| O1 | C | C1 | C2 | 63.8° | 173.2° |
| O1 | C | C1 | H3 | 178.9° | 53.2° |
| O1 | C | C1 | H4 | 53.5° | 66.7° |
| C | C1 | C2 | H3 | 117.3° | 120.0° |
| C | C1 | C2 | H4 | 117.3° | 120.0° |
| C | C1 | C2 | N | 105.9° | 173.4° |
| C | C1 | C2 | C11 | 114.8° | 66.6° |
| C | C1 | C2 | H | 4.8° | 53.4° |
| C | C1 | H3 | H4 | 127.4° | 120.0° |
| C1 | C | O1 | H2 | 160.5° | 180.0° |
| C1 | C2 | N | C11 | 135.7° | 120.0° |
| C1 | C2 | N | H | 110.4° | 120.0° |
| C1 | C2 | N | C3 | 169.8° | 85.9° |
| C1 | C2 | C11 | H | 110.2° | 120.0° |
| C1 | C2 | C11 | C12 | 23.4° | 100.1° |
| C1 | C2 | C11 | C16 | 137.0° | 80.1° |
| C2 | C1 | H3 | H4 | 127.4° | 120.0° |
| C1 | C2 | N | H5 | 10.3° | 94.1° |
| C2 | N | C3 | H5 | 180.0° | 180.0° |
| C2 | N | C3 | O2 | 74.1° | 5.0° |
| C2 | N | C3 | C4 | 116.0° | 175.0° |
| N | C2 | C11 | H | 114.2° | 120.1° |
| N | C2 | C11 | C12 | 112.3° | 140.0° |
| N | C2 | C11 | C16 | 87.4° | 39.9° |
| N | C2 | C1 | H3 | 11.4° | 66.6° |
| N | C2 | C1 | H4 | 136.8° | 53.4° |
| N | C3 | O2 | C4 | 169.7° | 180.0° |
| N | C3 | C4 | C5 | 179.1° | 180.0° |
| N | C3 | C4 | N2 | 1.6° | 0.1° |
| C3 | N | C2 | C11 | 34.0° | 154.1° |
| C3 | N | C2 | H | 79.8° | 34.0° |
| O2 | C3 | C4 | C5 | 11.0° | 0.0° |
| O2 | C3 | C4 | N2 | 171.5° | 179.9° |
| O2 | C3 | N | H5 | 106.0° | 175.0° |
| C3 | C4 | C5 | N2 | 177.3° | 179.9° |
| C3 | C4 | C5 | C6 | 173.4° | 180.0° |
| C3 | C4 | N2 | C10 | 175.3° | 180.0° |
| C3 | C4 | C5 | H6 | 6.7° | 0.0° |
| C4 | C3 | N | H5 | 64.0° | 5.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.1° | 0.1° |
| C5 | C4 | N2 | C10 | 2.0° | 0.1° |
| C4 | C5 | C6 | H7 | 177.9° | 180.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | N1 | 178.4° | 180.0° |
| C5 | C6 | C7 | C10 | 1.5° | 0.1° |
| C6 | C5 | C4 | N2 | 3.9° | 0.0° |
| C6 | C7 | N1 | C10 | 177.2° | 179.9° |
| C6 | C7 | N1 | C8 | 176.5° | 179.9° |
| C6 | C7 | C10 | C9 | 176.2° | 179.8° |
| C6 | C7 | C10 | N2 | 3.4° | 0.0° |
| C6 | C7 | N1 | H1 | 3.5° | 0.2° |
| C7 | C6 | C5 | H6 | 177.9° | 180.0° |
| C7 | N1 | C8 | H1 | 180.0° | 179.7° |
| C7 | N1 | C8 | C9 | 0.2° | 0.2° |
| N1 | C7 | C10 | C9 | 1.3° | 0.2° |
| N1 | C7 | C10 | N2 | 179.0° | 180.0° |
| N1 | C7 | C6 | H7 | 1.7° | 0.1° |
| C7 | N1 | C8 | H8 | 179.9° | 179.7° |
| N1 | C8 | C9 | H8 | 180.0° | 179.9° |
| N1 | C8 | C9 | C10 | 1.0° | 0.4° |
| C8 | N1 | C7 | C10 | 0.7° | 0.0° |
| N1 | C8 | C9 | H9 | 179.0° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.6° |
| C8 | C9 | C10 | C7 | 1.4° | 0.4° |
| C8 | C9 | C10 | N2 | 179.0° | 179.9° |
| C9 | C8 | N1 | H1 | 179.9° | 179.9° |
| C9 | C10 | C7 | N2 | 179.6° | 179.8° |
| C9 | C10 | N2 | C4 | 177.9° | 179.7° |
| C10 | C9 | C8 | H8 | 179.1° | 179.6° |
| C7 | C10 | N2 | C4 | 1.6° | 0.1° |
| C10 | C7 | N1 | H1 | 179.2° | 179.7° |
| C10 | C7 | C6 | H7 | 178.6° | 180.0° |
| C7 | C10 | C9 | H9 | 178.6° | 180.0° |
| N2 | C10 | C9 | H9 | 1.0° | 0.2° |
| N2 | C4 | C5 | H6 | 176.1° | 179.9° |
| C2 | C11 | C12 | C16 | 159.7° | 179.9° |
| C2 | C11 | C12 | C13 | 159.2° | 180.0° |
| C2 | C11 | C16 | C15 | 161.7° | 179.8° |
| C2 | C11 | C12 | H10 | 20.8° | 0.1° |
| C2 | C11 | C16 | H13 | 18.3° | 0.3° |
| C11 | C2 | C1 | H3 | 127.9° | 53.4° |
| C11 | C2 | C1 | H4 | 2.5° | 173.4° |
| C11 | C2 | N | H5 | 146.0° | 25.9° |
| C11 | C12 | C13 | H10 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.5° | 0.1° |
| C12 | C11 | C16 | C15 | 0.1° | 0.3° |
| C11 | C12 | C13 | H11 | 179.5° | 179.7° |
| C12 | C11 | C16 | H13 | 179.8° | 179.8° |
| C12 | C11 | C2 | H | 133.6° | 19.9° |
| C12 | C13 | C14 | H11 | 180.0° | 179.7° |
| C12 | C13 | C14 | BR | 177.8° | 179.7° |
| C12 | C13 | C14 | C15 | 0.4° | 0.3° |
| C13 | C12 | C11 | C16 | 0.4° | 0.1° |
| C13 | C14 | BR | C15 | 177.5° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.5° |
| C13 | C14 | C15 | H12 | 179.9° | 180.0° |
| C14 | C13 | C12 | H10 | 179.5° | 180.0° |
| BR | C14 | C15 | C16 | 177.6° | 179.5° |
| BR | C14 | C13 | H11 | 2.2° | 0.1° |
| BR | C14 | C15 | H12 | 2.4° | 0.0° |
| C14 | C15 | C16 | H12 | 180.0° | 179.5° |
| C14 | C15 | C16 | C11 | 0.0° | 0.5° |
| C15 | C14 | C13 | H11 | 179.6° | 180.0° |
| C14 | C15 | C16 | H13 | 180.0° | 180.0° |
| C15 | C16 | C11 | H13 | 180.0° | 179.5° |
| C11 | C16 | C15 | H12 | 180.0° | 180.0° |
| C16 | C11 | C12 | H10 | 179.6° | 180.0° |
| C16 | C11 | C2 | H | 26.8° | 160.0° |
| H1 | N1 | C8 | H8 | 0.1° | 0.0° |
| H6 | C5 | C6 | H7 | 2.1° | 0.0° |
| H8 | C8 | C9 | H9 | 1.0° | 0.1° |
| H11 | C13 | C12 | H10 | 0.5° | 0.3° |
| H12 | C15 | C16 | H13 | 0.0° | 0.5° |
| H | C2 | C1 | H3 | 122.1° | 173.4° |
| H | C2 | C1 | H4 | 112.6° | 66.6° |
| H | C2 | N | H5 | 100.1° | 145.9° |
