A1A6Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.44Å | 1.43Å | |
| O2 | C3 | sing | 1.44Å | 1.43Å | |
| C2 | C1 | sing | 1.54Å | 1.55Å | |
| C3 | C4 | sing | 1.54Å | 1.57Å | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C4 | sing | 1.55Å | 1.56Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C5 | sing | 1.38Å | 1.41Å | |
| C5 | N2 | doub | 1.33Å | 1.38Å | Aromatic |
| C5 | C8 | sing | 1.40Å | 1.45Å | Aromatic |
| C9 | C8 | sing | 1.46Å | 1.47Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.40Å | Aromatic |
| N2 | C6 | sing | 1.32Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.41Å | 1.44Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C6 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C7 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O2 | C3 | 112.7° | 105.3° |
| O2 | C2 | C1 | 106.2° | 104.8° |
| O2 | C2 | H5 | 110.3° | 110.4° |
| O2 | C2 | H4 | 110.3° | 110.4° |
| O2 | C3 | C4 | 106.9° | 104.8° |
| O2 | C3 | H6 | 110.1° | 110.3° |
| O2 | C3 | H7 | 110.1° | 110.4° |
| C2 | C1 | O1 | 112.7° | 110.7° |
| C2 | C1 | C4 | 103.9° | 104.1° |
| C2 | C1 | H1 | 109.7° | 110.5° |
| C1 | C2 | H5 | 110.3° | 110.4° |
| C1 | C2 | H4 | 110.3° | 110.3° |
| C3 | C4 | C1 | 102.9° | 104.1° |
| C3 | C4 | N1 | 110.1° | 110.5° |
| C4 | C3 | H6 | 110.1° | 110.4° |
| C4 | C3 | H7 | 110.1° | 110.4° |
| C3 | C4 | H2 | 110.1° | 110.5° |
| O1 | C1 | C4 | 108.8° | 110.5° |
| O1 | C1 | H1 | 111.8° | 110.5° |
| C1 | O1 | H3 | 109.5° | 114.0° |
| C1 | C4 | N1 | 111.7° | 110.5° |
| C4 | C1 | H1 | 109.6° | 110.5° |
| C1 | C4 | H2 | 110.2° | 110.5° |
| C4 | N1 | C5 | 127.7° | 120.0° |
| N1 | C4 | H2 | 111.4° | 110.6° |
| C4 | N1 | H8 | 104.7° | 119.9° |
| N1 | C5 | N2 | 120.3° | 120.9° |
| N1 | C5 | C8 | 120.9° | 120.8° |
| C5 | N1 | H8 | 104.7° | 120.1° |
| N2 | C5 | C8 | 118.8° | 118.3° |
| C5 | N2 | C6 | 120.0° | 121.0° |
| C5 | C8 | C9 | 141.2° | 135.1° |
| C5 | C8 | C7 | 114.0° | 118.6° |
| C8 | C9 | C10 | 108.0° | 106.8° |
| C9 | C8 | C7 | 104.7° | 106.2° |
| C8 | C9 | H10 | 126.0° | 126.6° |
| C9 | C10 | N4 | 107.2° | 109.8° |
| C10 | C9 | H10 | 126.0° | 126.6° |
| C9 | C10 | H11 | 126.4° | 125.1° |
| N2 | C6 | N3 | 126.4° | 122.7° |
| N2 | C6 | H9 | 116.8° | 118.6° |
| C8 | C7 | N4 | 107.0° | 107.1° |
| C8 | C7 | N3 | 127.5° | 118.6° |
| C10 | N4 | C7 | 113.1° | 110.0° |
| N4 | C10 | H11 | 126.4° | 125.1° |
| C10 | N4 | H12 | 123.5° | 125.0° |
| C6 | N3 | C7 | 113.4° | 120.7° |
| N3 | C6 | H9 | 116.8° | 118.6° |
| N4 | C7 | N3 | 125.6° | 134.3° |
| C7 | N4 | H12 | 123.4° | 125.0° |
| H6 | C3 | H7 | 109.5° | 110.4° |
| H5 | C2 | H4 | 109.4° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C1 | H5 | 119.5° | 118.9° |
| O2 | C2 | C1 | H4 | 119.5° | 118.9° |
| C2 | O2 | C3 | C4 | 4.9° | 40.5° |
| O2 | C2 | C1 | O1 | 93.1° | 142.7° |
| O2 | C2 | C1 | C4 | 24.5° | 24.0° |
| C2 | O2 | C3 | H6 | 124.5° | 78.3° |
| C2 | O2 | C3 | H7 | 114.7° | 159.4° |
| O2 | C2 | C1 | H1 | 141.6° | 94.6° |
| O2 | C2 | H5 | H4 | 121.5° | 122.4° |
| C3 | O2 | C2 | C1 | 12.6° | 40.5° |
| O2 | C3 | C4 | H6 | 119.6° | 118.8° |
| O2 | C3 | C4 | H7 | 119.6° | 118.9° |
| O2 | C3 | C4 | C1 | 19.9° | 24.0° |
| O2 | C3 | C4 | N1 | 99.3° | 94.7° |
| O2 | C3 | H6 | H7 | 121.2° | 122.3° |
| C3 | O2 | C2 | H5 | 132.0° | 159.3° |
| C3 | O2 | C2 | H4 | 106.9° | 78.4° |
| O2 | C3 | C4 | H2 | 137.4° | 142.6° |
| C2 | C1 | C4 | C3 | 26.4° | 0.0° |
| C2 | C1 | O1 | C4 | 114.7° | 114.7° |
| C2 | C1 | O1 | H1 | 124.1° | 122.7° |
| C2 | C1 | C4 | H1 | 117.2° | 118.6° |
| C2 | C1 | C4 | N1 | 91.7° | 118.6° |
| C1 | C2 | H5 | H4 | 121.5° | 122.2° |
| C2 | C1 | C4 | H2 | 143.9° | 118.7° |
| C2 | C1 | O1 | H3 | 180.0° | 65.3° |
| C3 | C4 | C1 | O1 | 93.9° | 118.8° |
| C3 | C4 | C1 | N1 | 118.1° | 118.7° |
| C3 | C4 | C1 | H2 | 117.5° | 118.7° |
| C3 | C4 | N1 | H2 | 122.5° | 122.7° |
| C3 | C4 | N1 | C5 | 162.1° | 86.5° |
| C4 | C3 | H6 | H7 | 121.2° | 122.3° |
| C3 | C4 | C1 | H1 | 143.6° | 118.7° |
| C3 | C4 | N1 | H8 | 75.4° | 93.6° |
| O1 | C1 | C4 | H1 | 122.5° | 122.5° |
| O1 | C1 | C4 | N1 | 148.0° | 122.6° |
| O1 | C1 | C2 | H5 | 26.4° | 98.5° |
| O1 | C1 | C2 | H4 | 147.4° | 23.8° |
| O1 | C1 | C4 | H2 | 23.6° | 0.1° |
| C1 | C4 | N1 | H2 | 123.8° | 122.6° |
| C1 | C4 | N1 | C5 | 84.1° | 158.9° |
| C1 | C4 | C3 | H6 | 139.5° | 94.8° |
| C1 | C4 | C3 | H7 | 99.7° | 142.9° |
| C4 | C1 | C2 | H5 | 144.0° | 142.8° |
| C4 | C1 | C2 | H4 | 95.0° | 95.0° |
| C1 | C4 | N1 | H8 | 38.3° | 21.1° |
| C4 | C1 | O1 | H3 | 65.3° | 180.0° |
| C4 | N1 | C5 | H8 | 122.4° | 180.0° |
| C4 | N1 | C5 | N2 | 7.3° | 0.0° |
| C4 | N1 | C5 | C8 | 172.6° | 180.0° |
| N1 | C4 | C3 | H6 | 20.3° | 146.5° |
| N1 | C4 | C3 | H7 | 141.1° | 24.2° |
| N1 | C4 | C1 | H1 | 25.5° | 0.0° |
| N1 | C5 | N2 | C8 | 179.9° | 180.0° |
| N1 | C5 | C8 | C9 | 0.8° | 0.0° |
| N1 | C5 | N2 | C6 | 179.8° | 180.0° |
| N1 | C5 | C8 | C7 | 179.8° | 180.0° |
| C5 | N1 | C4 | H2 | 39.6° | 36.2° |
| N2 | C5 | C8 | C9 | 179.4° | 180.0° |
| N2 | C5 | C8 | C7 | 0.1° | 0.0° |
| C5 | N2 | C6 | N3 | 0.2° | 0.0° |
| C5 | N2 | C6 | H9 | 179.8° | 180.0° |
| N2 | C5 | N1 | H8 | 115.1° | 180.0° |
| C5 | C8 | C9 | C7 | 179.5° | 180.0° |
| C5 | C8 | C9 | C10 | 179.9° | 180.0° |
| C8 | C5 | N2 | C6 | 0.1° | 0.0° |
| C5 | C8 | C7 | N4 | 179.8° | 180.0° |
| C5 | C8 | C7 | N3 | 0.2° | 0.1° |
| C5 | C8 | C9 | H10 | 0.1° | 0.1° |
| C8 | C5 | N1 | H8 | 65.0° | 0.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C8 | C9 | C10 | N4 | 0.9° | 0.0° |
| C9 | C8 | C7 | N4 | 0.2° | 0.0° |
| C9 | C8 | C7 | N3 | 179.8° | 180.0° |
| C8 | C9 | C10 | H11 | 179.1° | 180.0° |
| C10 | C9 | C8 | C7 | 0.6° | 0.0° |
| C9 | C10 | N4 | H11 | 180.0° | 180.0° |
| C9 | C10 | N4 | C7 | 0.8° | 0.0° |
| C9 | C10 | N4 | H12 | 179.2° | 180.0° |
| N2 | C6 | N3 | H9 | 180.0° | 180.0° |
| N2 | C6 | N3 | C7 | 0.4° | 0.0° |
| C8 | C7 | N4 | C10 | 0.3° | 0.0° |
| C8 | C7 | N3 | C6 | 0.4° | 0.1° |
| C8 | C7 | N4 | N3 | 180.0° | 179.9° |
| C7 | C8 | C9 | H10 | 179.4° | 179.9° |
| C8 | C7 | N4 | H12 | 179.6° | 180.0° |
| C10 | N4 | C7 | H12 | 180.0° | 180.0° |
| C10 | N4 | C7 | N3 | 179.6° | 180.0° |
| N4 | C10 | C9 | H10 | 179.1° | 179.9° |
| C6 | N3 | C7 | N4 | 179.6° | 180.0° |
| C7 | N4 | C10 | H11 | 179.2° | 180.0° |
| C7 | N3 | C6 | H9 | 179.6° | 179.9° |
| N3 | C7 | N4 | H12 | 0.4° | 0.1° |
| H6 | C3 | C4 | H2 | 103.0° | 23.8° |
| H7 | C3 | C4 | H2 | 17.9° | 98.5° |
| H10 | C9 | C10 | H11 | 0.9° | 0.0° |
| H1 | C1 | C2 | H5 | 98.8° | 24.2° |
| H1 | C1 | C2 | H4 | 22.1° | 146.4° |
| H1 | C1 | C4 | H2 | 98.9° | 122.7° |
| H1 | C1 | O1 | H3 | 55.9° | 57.5° |
| H11 | C10 | N4 | H12 | 0.8° | 0.1° |
| H2 | C4 | N1 | H8 | 162.0° | 143.7° |
