A1A9W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C10 | C9 | sing | 1.55Å | 1.55Å | |
| C10 | C11 | sing | 1.55Å | 1.54Å | |
| C9 | C2 | sing | 1.53Å | 1.60Å | |
| C9 | C12 | sing | 1.54Å | 1.55Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C11 | O2 | sing | 1.44Å | 1.41Å | |
| C12 | O2 | sing | 1.43Å | 1.42Å | |
| N1 | C3 | sing | 1.38Å | 1.42Å | |
| C3 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.46Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.45Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.38Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | 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) |
| O1 | C1 | C2 | 108.0° | 109.5° |
| O1 | C1 | H5 | 109.8° | 109.5° |
| O1 | C1 | H4 | 109.8° | 109.4° |
| C1 | O1 | H3 | 109.5° | 114.0° |
| C1 | C2 | C9 | 109.4° | 109.5° |
| C1 | C2 | N1 | 111.3° | 109.5° |
| C2 | C1 | H5 | 109.8° | 109.5° |
| C2 | C1 | H4 | 109.8° | 109.5° |
| C1 | C2 | H1 | 107.8° | 109.5° |
| C9 | C10 | C11 | 106.0° | 100.9° |
| C10 | C9 | C2 | 111.6° | 110.8° |
| C10 | C9 | C12 | 104.1° | 102.2° |
| C10 | C9 | H2 | 110.5° | 111.1° |
| C9 | C10 | H11 | 110.4° | 111.1° |
| C9 | C10 | H12 | 110.3° | 111.2° |
| C10 | C11 | O2 | 108.1° | 105.1° |
| C11 | C10 | H11 | 110.3° | 111.1° |
| C11 | C10 | H12 | 110.3° | 111.1° |
| C10 | C11 | H14 | 109.8° | 110.3° |
| C10 | C11 | H13 | 109.8° | 110.3° |
| C2 | C9 | C12 | 110.4° | 110.8° |
| C9 | C2 | N1 | 111.6° | 109.4° |
| C2 | C9 | H2 | 109.8° | 110.8° |
| C9 | C2 | H1 | 107.6° | 109.5° |
| C9 | C12 | O2 | 108.5° | 107.6° |
| C12 | C9 | H2 | 110.4° | 110.8° |
| C9 | C12 | H16 | 109.7° | 109.8° |
| C9 | C12 | H15 | 109.7° | 109.8° |
| C2 | N1 | C3 | 124.3° | 119.9° |
| N1 | C2 | H1 | 109.0° | 109.5° |
| C2 | N1 | H6 | 105.6° | 120.0° |
| C11 | O2 | C12 | 112.3° | 110.0° |
| O2 | C11 | H14 | 109.8° | 110.3° |
| O2 | C11 | H13 | 109.8° | 110.3° |
| O2 | C12 | H16 | 109.7° | 109.9° |
| O2 | C12 | H15 | 109.7° | 109.9° |
| N1 | C3 | C6 | 122.4° | 120.8° |
| N1 | C3 | N2 | 120.1° | 120.9° |
| C3 | N1 | H6 | 105.6° | 120.0° |
| C6 | C3 | N2 | 117.6° | 118.4° |
| C3 | C6 | C7 | 139.7° | 135.2° |
| C3 | C6 | C5 | 115.7° | 118.7° |
| C3 | N2 | C4 | 120.4° | 121.0° |
| C6 | C7 | C8 | 108.0° | 106.9° |
| C7 | C6 | C5 | 104.6° | 106.2° |
| C6 | C7 | H8 | 126.0° | 126.5° |
| C7 | C8 | N4 | 108.2° | 109.8° |
| C8 | C7 | H8 | 126.0° | 126.6° |
| C7 | C8 | H9 | 125.9° | 125.1° |
| C6 | C5 | N4 | 107.1° | 107.2° |
| C6 | C5 | N3 | 125.9° | 118.5° |
| N2 | C4 | N3 | 127.1° | 122.7° |
| N2 | C4 | H7 | 116.4° | 118.7° |
| C8 | N4 | C5 | 112.1° | 110.0° |
| N4 | C8 | H9 | 125.9° | 125.1° |
| C8 | N4 | H10 | 123.9° | 125.0° |
| N4 | C5 | N3 | 127.0° | 134.3° |
| C5 | N4 | H10 | 123.9° | 125.0° |
| C5 | N3 | C4 | 113.3° | 120.7° |
| N3 | C4 | H7 | 116.5° | 118.6° |
| H16 | C12 | H15 | 109.5° | 109.8° |
| H5 | C1 | H4 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 111.0° |
| H14 | C11 | H13 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H5 | 119.8° | 120.1° |
| O1 | C1 | C2 | H4 | 119.8° | 120.0° |
| O1 | C1 | C2 | C9 | 155.0° | 54.9° |
| O1 | C1 | C2 | N1 | 81.2° | 65.0° |
| O1 | C1 | H5 | H4 | 120.6° | 120.0° |
| O1 | C1 | C2 | H1 | 38.2° | 174.9° |
| C1 | C2 | C9 | C10 | 75.2° | 65.8° |
| C1 | C2 | C9 | N1 | 123.6° | 120.0° |
| C1 | C2 | C9 | H1 | 116.9° | 120.0° |
| C1 | C2 | C9 | C12 | 169.6° | 178.5° |
| C1 | C2 | N1 | H1 | 118.8° | 120.0° |
| C1 | C2 | N1 | C3 | 133.9° | 85.0° |
| C1 | C2 | C9 | H2 | 47.6° | 58.0° |
| C2 | C1 | H5 | H4 | 120.7° | 120.0° |
| C1 | C2 | N1 | H6 | 11.9° | 94.9° |
| C2 | C1 | O1 | H3 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 119.5° | 117.9° |
| C9 | C10 | C11 | H12 | 119.5° | 118.0° |
| C10 | C9 | C2 | C12 | 115.2° | 112.8° |
| C10 | C9 | C2 | H2 | 122.8° | 123.8° |
| C10 | C9 | C12 | H2 | 118.5° | 118.5° |
| C10 | C9 | C2 | N1 | 161.2° | 174.3° |
| C9 | C10 | C11 | O2 | 3.6° | 36.5° |
| C10 | C9 | C12 | O2 | 8.4° | 21.4° |
| C10 | C9 | C12 | H16 | 128.3° | 98.1° |
| C10 | C9 | C12 | H15 | 111.4° | 141.0° |
| C9 | C10 | H11 | H12 | 121.6° | 124.3° |
| C9 | C10 | C11 | H14 | 116.2° | 82.4° |
| C9 | C10 | C11 | H13 | 123.3° | 155.4° |
| C10 | C9 | C2 | H1 | 41.7° | 54.3° |
| C11 | C10 | C9 | C2 | 116.2° | 152.3° |
| C11 | C10 | C9 | C12 | 2.9° | 34.2° |
| C10 | C11 | O2 | H14 | 119.8° | 118.9° |
| C10 | C11 | O2 | H13 | 119.8° | 118.9° |
| C10 | C11 | O2 | C12 | 9.5° | 24.4° |
| C11 | C10 | C9 | H2 | 121.4° | 84.1° |
| C11 | C10 | H11 | H12 | 121.6° | 124.2° |
| C10 | C11 | H14 | H13 | 120.7° | 122.1° |
| C2 | C9 | C12 | H2 | 121.6° | 123.4° |
| C9 | C2 | N1 | H1 | 118.7° | 120.0° |
| C2 | C9 | C12 | O2 | 111.4° | 139.5° |
| C9 | C2 | N1 | C3 | 103.6° | 155.0° |
| C2 | C9 | C12 | H16 | 8.4° | 20.0° |
| C2 | C9 | C12 | H15 | 128.7° | 100.9° |
| C9 | C2 | C1 | H5 | 85.3° | 175.0° |
| C9 | C2 | C1 | H4 | 35.2° | 65.0° |
| C2 | C9 | C10 | H11 | 124.4° | 89.8° |
| C2 | C9 | C10 | H12 | 3.3° | 34.4° |
| C9 | C2 | N1 | H6 | 134.4° | 25.0° |
| C12 | C9 | C2 | N1 | 46.0° | 61.5° |
| C9 | C12 | O2 | C11 | 11.5° | 1.7° |
| C9 | C12 | O2 | H16 | 119.9° | 119.5° |
| C9 | C12 | O2 | H15 | 119.8° | 119.5° |
| C9 | C12 | H16 | H15 | 120.5° | 120.9° |
| C12 | C9 | C10 | H11 | 116.6° | 152.1° |
| C12 | C9 | C10 | H12 | 122.3° | 83.7° |
| C12 | C9 | C2 | H1 | 73.5° | 58.5° |
| C2 | N1 | C3 | H6 | 122.0° | 179.9° |
| C2 | N1 | C3 | C6 | 174.9° | 180.0° |
| C2 | N1 | C3 | N2 | 3.8° | 0.0° |
| N1 | C2 | C9 | H2 | 76.0° | 62.0° |
| N1 | C2 | C1 | H5 | 38.5° | 55.0° |
| N1 | C2 | C1 | H4 | 159.0° | 175.0° |
| C11 | O2 | C12 | H16 | 131.3° | 121.2° |
| C11 | O2 | C12 | H15 | 108.4° | 117.8° |
| O2 | C11 | C10 | H11 | 123.0° | 154.4° |
| O2 | C11 | C10 | H12 | 115.9° | 81.5° |
| O2 | C11 | H14 | H13 | 120.6° | 122.2° |
| O2 | C12 | C9 | H2 | 127.0° | 97.1° |
| O2 | C12 | H16 | H15 | 120.4° | 121.0° |
| C12 | O2 | C11 | H14 | 110.3° | 94.4° |
| C12 | O2 | C11 | H13 | 129.3° | 143.3° |
| N1 | C3 | C6 | N2 | 178.8° | 180.0° |
| N1 | C3 | C6 | C7 | 1.6° | 0.0° |
| N1 | C3 | C6 | C5 | 179.6° | 180.0° |
| N1 | C3 | N2 | C4 | 179.5° | 180.0° |
| C3 | N1 | C2 | H1 | 15.1° | 35.0° |
| C3 | C6 | C7 | C5 | 178.8° | 180.0° |
| C3 | C6 | C7 | C8 | 179.1° | 180.0° |
| C6 | C3 | N2 | C4 | 0.7° | 0.0° |
| C3 | C6 | C5 | N4 | 179.2° | 180.0° |
| C3 | C6 | C5 | N3 | 0.6° | 0.0° |
| C3 | C6 | C7 | H8 | 0.9° | 0.0° |
| C6 | C3 | N1 | H6 | 63.1° | 0.0° |
| N2 | C3 | C6 | C7 | 179.6° | 180.0° |
| N2 | C3 | C6 | C5 | 0.9° | 0.0° |
| C3 | N2 | C4 | N3 | 0.2° | 0.0° |
| C3 | N2 | C4 | H7 | 179.8° | 180.0° |
| N2 | C3 | N1 | H6 | 118.2° | 179.9° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | N4 | 0.4° | 0.0° |
| C7 | C6 | C5 | N4 | 0.0° | 0.0° |
| C7 | C6 | C5 | N3 | 179.8° | 180.0° |
| C6 | C7 | C8 | H9 | 179.6° | 180.0° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C7 | C8 | N4 | H9 | 180.0° | 179.9° |
| C7 | C8 | N4 | C5 | 0.4° | 0.0° |
| C7 | C8 | N4 | H10 | 179.6° | 180.0° |
| C6 | C5 | N4 | C8 | 0.2° | 0.0° |
| C6 | C5 | N4 | N3 | 179.8° | 180.0° |
| C6 | C5 | N3 | C4 | 0.1° | 0.0° |
| C5 | C6 | C7 | H8 | 179.7° | 180.0° |
| C6 | C5 | N4 | H10 | 179.8° | 180.0° |
| N2 | C4 | N3 | C5 | 0.2° | 0.0° |
| N2 | C4 | N3 | H7 | 180.0° | 180.0° |
| C8 | N4 | C5 | H10 | 180.0° | 180.0° |
| C8 | N4 | C5 | N3 | 180.0° | 180.0° |
| N4 | C8 | C7 | H8 | 179.6° | 180.0° |
| N4 | C5 | N3 | C4 | 179.7° | 180.0° |
| C5 | N4 | C8 | H9 | 179.6° | 180.0° |
| C5 | N3 | C4 | H7 | 179.8° | 180.0° |
| N3 | C5 | N4 | H10 | 0.0° | 0.0° |
| H2 | C9 | C12 | H16 | 113.2° | 143.4° |
| H2 | C9 | C12 | H15 | 7.1° | 22.5° |
| H2 | C9 | C10 | H11 | 2.0° | 33.8° |
| H2 | C9 | C10 | H12 | 119.1° | 158.0° |
| H2 | C9 | C2 | H1 | 164.5° | 178.0° |
| H5 | C1 | C2 | H1 | 158.0° | 65.0° |
| H5 | C1 | O1 | H3 | 60.2° | 60.0° |
| H4 | C1 | C2 | H1 | 81.6° | 55.0° |
| H4 | C1 | O1 | H3 | 60.2° | 60.0° |
| H11 | C10 | C11 | H14 | 3.3° | 35.5° |
| H11 | C10 | C11 | H13 | 117.2° | 86.7° |
| H12 | C10 | C11 | H14 | 124.3° | 159.6° |
| H12 | C10 | C11 | H13 | 3.9° | 37.4° |
| H1 | C2 | N1 | H6 | 106.9° | 145.0° |
| H8 | C7 | C8 | H9 | 0.4° | 0.1° |
| H9 | C8 | N4 | H10 | 0.4° | 0.0° |
