A1AKQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.21Å | |
| O1 | C | sing | 1.34Å | 1.32Å | |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| N | C2 | sing | 1.47Å | 1.46Å | |
| C3 | N | sing | 1.35Å | 1.34Å | |
| O2 | C3 | doub | 1.22Å | 1.22Å | |
| C4 | C3 | sing | 1.48Å | 1.49Å | |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.31Å | 1.34Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.33Å | Aromatic |
| C6 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.42Å | Aromatic |
| C6 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C4 | sing | 1.40Å | 1.39Å | 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 | 1.38Å | Aromatic |
| C14 | BR | sing | 1.89Å | 1.91Å | |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | 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 | |
| N2 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | O1 | 122.3° | 120.0° |
| O | C | C1 | 122.9° | 120.0° |
| O1 | C | C1 | 114.8° | 120.0° |
| C | O1 | H2 | 109.5° | 117.0° |
| C | C1 | C2 | 112.3° | 109.5° |
| C | C1 | H3 | 108.7° | 109.5° |
| C | C1 | H4 | 108.8° | 109.5° |
| C1 | C2 | N | 108.7° | 109.5° |
| C1 | C2 | C11 | 111.5° | 109.5° |
| C1 | C2 | H | 106.8° | 109.4° |
| C2 | C1 | H3 | 108.8° | 109.4° |
| C2 | C1 | H4 | 108.7° | 109.5° |
| C2 | N | C3 | 122.1° | 120.0° |
| N | C2 | C11 | 114.4° | 109.5° |
| N | C2 | H | 107.9° | 109.4° |
| C2 | N | H5 | 119.0° | 120.0° |
| N | C3 | O2 | 121.8° | 120.0° |
| N | C3 | C4 | 117.4° | 120.0° |
| C3 | N | H5 | 119.0° | 120.0° |
| O2 | C3 | C4 | 120.8° | 120.0° |
| C3 | C4 | C5 | 119.0° | 120.4° |
| C3 | C4 | C10 | 122.4° | 120.5° |
| C4 | C5 | N1 | 125.4° | 121.3° |
| C5 | C4 | C10 | 118.6° | 119.1° |
| C4 | C5 | H6 | 117.3° | 119.3° |
| C5 | N1 | C6 | 114.1° | 121.9° |
| N1 | C5 | H6 | 117.3° | 119.4° |
| N1 | C6 | N2 | 125.6° | 133.0° |
| N1 | C6 | C9 | 126.3° | 120.1° |
| C6 | N2 | C7 | 108.1° | 110.1° |
| N2 | C6 | C9 | 108.1° | 106.9° |
| C6 | N2 | H1 | 125.9° | 124.9° |
| N2 | C7 | C8 | 110.4° | 110.0° |
| N2 | C7 | H7 | 124.8° | 125.0° |
| C7 | N2 | H1 | 126.0° | 125.0° |
| C7 | C8 | C9 | 106.9° | 106.8° |
| C8 | C7 | H7 | 124.8° | 125.0° |
| C7 | C8 | H8 | 126.5° | 126.6° |
| C8 | C9 | C6 | 106.4° | 106.2° |
| C8 | C9 | C10 | 136.6° | 134.2° |
| C9 | C8 | H8 | 126.5° | 126.6° |
| C6 | C9 | C10 | 117.0° | 119.6° |
| C9 | C10 | C4 | 118.5° | 118.0° |
| C9 | C10 | H9 | 120.8° | 121.0° |
| C4 | C10 | H9 | 120.7° | 121.0° |
| C2 | C11 | C12 | 121.9° | 120.0° |
| C2 | C11 | C16 | 120.0° | 120.0° |
| C11 | C2 | H | 107.2° | 109.5° |
| C11 | C12 | C13 | 121.3° | 120.0° |
| C12 | C11 | C16 | 118.1° | 120.0° |
| C11 | C12 | H10 | 119.4° | 120.0° |
| C12 | C13 | C14 | 119.2° | 120.0° |
| C12 | C13 | H11 | 120.4° | 120.0° |
| C13 | C12 | H10 | 119.3° | 120.1° |
| C13 | C14 | BR | 119.6° | 120.0° |
| C13 | C14 | C15 | 120.8° | 120.0° |
| C14 | C13 | H11 | 120.4° | 120.0° |
| BR | C14 | C15 | 119.6° | 120.0° |
| C14 | C15 | C16 | 119.2° | 119.9° |
| C14 | C15 | H12 | 120.4° | 120.0° |
| C15 | C16 | C11 | 121.3° | 120.0° |
| C16 | C15 | H12 | 120.4° | 120.0° |
| C15 | C16 | H13 | 119.4° | 119.9° |
| C11 | C16 | H13 | 119.3° | 120.0° |
| H3 | C1 | H4 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | O1 | C1 | 178.2° | 179.9° |
| O | C | C1 | C2 | 56.5° | 6.7° |
| O | C | C1 | H3 | 63.9° | 113.3° |
| O | C | C1 | H4 | 177.0° | 126.7° |
| O | C | O1 | H2 | 0.0° | 0.1° |
| O1 | C | C1 | C2 | 121.6° | 173.4° |
| O1 | C | C1 | H3 | 117.9° | 66.6° |
| O1 | C | C1 | H4 | 1.2° | 53.4° |
| C | C1 | C2 | H3 | 120.4° | 120.1° |
| C | C1 | C2 | H4 | 120.4° | 120.0° |
| C | C1 | C2 | N | 66.3° | 173.2° |
| C | C1 | C2 | C11 | 60.7° | 66.7° |
| C | C1 | C2 | H | 177.5° | 53.3° |
| C | C1 | H3 | H4 | 118.7° | 120.0° |
| C1 | C | O1 | H2 | 178.2° | 180.0° |
| C1 | C2 | N | C11 | 125.4° | 120.0° |
| C1 | C2 | N | H | 115.5° | 119.9° |
| C1 | C2 | N | C3 | 142.4° | 89.0° |
| C1 | C2 | C11 | H | 116.6° | 120.0° |
| C1 | C2 | C11 | C12 | 130.0° | 100.0° |
| C1 | C2 | C11 | C16 | 51.5° | 80.0° |
| C2 | C1 | H3 | H4 | 118.7° | 119.9° |
| C1 | C2 | N | H5 | 37.6° | 91.1° |
| C2 | N | C3 | H5 | 180.0° | 179.9° |
| C2 | N | C3 | O2 | 5.2° | 4.9° |
| C2 | N | C3 | C4 | 173.5° | 175.1° |
| N | C2 | C11 | H | 119.5° | 120.0° |
| N | C2 | C11 | C12 | 6.1° | 140.0° |
| N | C2 | C11 | C16 | 175.4° | 40.0° |
| N | C2 | C1 | H3 | 54.2° | 53.2° |
| N | C2 | C1 | H4 | 173.3° | 66.7° |
| N | C3 | O2 | C4 | 178.6° | 180.0° |
| N | C3 | C4 | C5 | 161.1° | 0.0° |
| N | C3 | C4 | C10 | 19.0° | 179.9° |
| C3 | N | C2 | C11 | 92.2° | 151.0° |
| C3 | N | C2 | H | 26.9° | 30.9° |
| O2 | C3 | C4 | C5 | 17.5° | 180.0° |
| O2 | C3 | C4 | C10 | 162.4° | 0.1° |
| O2 | C3 | N | H5 | 174.8° | 175.2° |
| C3 | C4 | C5 | C10 | 179.9° | 179.9° |
| C3 | C4 | C5 | N1 | 177.3° | 179.9° |
| C3 | C4 | C10 | C9 | 179.2° | 180.0° |
| C3 | C4 | C5 | H6 | 2.7° | 0.0° |
| C3 | C4 | C10 | H9 | 0.8° | 0.0° |
| C4 | C3 | N | H5 | 6.6° | 4.8° |
| C4 | C5 | N1 | H6 | 180.0° | 180.0° |
| C4 | C5 | N1 | C6 | 1.6° | 0.0° |
| C5 | C4 | C10 | C9 | 0.9° | 0.0° |
| C5 | C4 | C10 | H9 | 179.2° | 180.0° |
| C5 | N1 | C6 | N2 | 178.7° | 180.0° |
| C5 | N1 | C6 | C9 | 1.6° | 0.1° |
| N1 | C5 | C4 | C10 | 2.8° | 0.0° |
| N1 | C6 | N2 | C9 | 179.8° | 180.0° |
| N1 | C6 | N2 | C7 | 177.4° | 180.0° |
| N1 | C6 | C9 | C8 | 177.9° | 180.0° |
| N1 | C6 | C9 | C10 | 3.3° | 0.0° |
| C6 | N1 | C5 | H6 | 178.5° | 180.0° |
| N1 | C6 | N2 | H1 | 2.6° | 0.1° |
| C6 | N2 | C7 | H1 | 180.0° | 179.9° |
| C6 | N2 | C7 | C8 | 2.0° | 0.0° |
| N2 | C6 | C9 | C8 | 1.9° | 0.0° |
| N2 | C6 | C9 | C10 | 176.9° | 180.0° |
| C6 | N2 | C7 | H7 | 178.0° | 180.0° |
| N2 | C7 | C8 | H7 | 180.0° | 180.0° |
| N2 | C7 | C8 | C9 | 0.8° | 0.0° |
| C7 | N2 | C6 | C9 | 2.4° | 0.0° |
| N2 | C7 | C8 | H8 | 179.2° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C6 | 0.6° | 0.0° |
| C7 | C8 | C9 | C10 | 177.8° | 180.0° |
| C8 | C7 | N2 | H1 | 178.0° | 179.9° |
| C8 | C9 | C6 | C10 | 178.8° | 180.0° |
| C8 | C9 | C10 | C4 | 179.8° | 180.0° |
| C9 | C8 | C7 | H7 | 179.2° | 180.0° |
| C8 | C9 | C10 | H9 | 0.2° | 0.0° |
| C6 | C9 | C10 | C4 | 1.8° | 0.0° |
| C6 | C9 | C8 | H8 | 179.3° | 180.0° |
| C6 | C9 | C10 | H9 | 178.1° | 180.0° |
| C9 | C6 | N2 | H1 | 177.7° | 180.0° |
| C9 | C10 | C4 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | H8 | 2.2° | 0.0° |
| C10 | C4 | C5 | H6 | 177.2° | 180.0° |
| C2 | C11 | C12 | C16 | 178.6° | 180.0° |
| C2 | C11 | C12 | C13 | 175.9° | 180.0° |
| C2 | C11 | C16 | C15 | 176.0° | 179.8° |
| C2 | C11 | C12 | H10 | 4.1° | 0.0° |
| C2 | C11 | C16 | H13 | 4.0° | 0.3° |
| C11 | C2 | C1 | H3 | 178.8° | 173.2° |
| C11 | C2 | C1 | H4 | 59.7° | 53.3° |
| C11 | C2 | N | H5 | 87.8° | 29.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C12 | C11 | C16 | C15 | 2.6° | 0.3° |
| C11 | C12 | C13 | H11 | 179.4° | 179.7° |
| C12 | C11 | C16 | H13 | 177.4° | 179.7° |
| C12 | C11 | C2 | H | 113.4° | 20.0° |
| C12 | C13 | C14 | H11 | 180.0° | 179.7° |
| C12 | C13 | C14 | BR | 178.1° | 179.7° |
| C12 | C13 | C14 | C15 | 1.6° | 0.2° |
| C13 | C12 | C11 | C16 | 2.6° | 0.0° |
| C13 | C14 | BR | C15 | 179.6° | 180.0° |
| C13 | C14 | C15 | C16 | 1.6° | 0.5° |
| C13 | C14 | C15 | H12 | 178.4° | 180.0° |
| C14 | C13 | C12 | H10 | 179.4° | 180.0° |
| BR | C14 | C15 | C16 | 178.1° | 179.5° |
| BR | C14 | C13 | H11 | 1.9° | 0.1° |
| BR | C14 | C15 | H12 | 1.9° | 0.0° |
| C14 | C15 | C16 | H12 | 180.0° | 179.5° |
| C14 | C15 | C16 | C11 | 0.6° | 0.5° |
| C15 | C14 | C13 | H11 | 178.4° | 179.9° |
| C14 | C15 | C16 | H13 | 179.5° | 179.9° |
| C15 | C16 | C11 | H13 | 180.0° | 179.5° |
| C11 | C16 | C15 | H12 | 179.4° | 180.0° |
| C16 | C11 | C12 | H10 | 177.4° | 180.0° |
| C16 | C11 | C2 | H | 65.1° | 160.0° |
| H7 | C7 | C8 | H8 | 0.8° | 0.0° |
| H7 | C7 | N2 | H1 | 2.0° | 0.0° |
| H11 | C13 | C12 | H10 | 0.6° | 0.3° |
| H12 | C15 | C16 | H13 | 0.5° | 0.5° |
| H | C2 | C1 | H3 | 62.0° | 66.8° |
| H | C2 | C1 | H4 | 57.1° | 173.3° |
| H | C2 | N | H5 | 153.1° | 149.0° |
