A1A8W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C12 | C9 | sing | 1.54Å | 1.53Å | |
| C12 | C11 | sing | 1.54Å | 1.60Å | |
| C9 | C2 | sing | 1.53Å | 1.57Å | |
| C9 | C10 | sing | 1.54Å | 1.55Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C11 | C10 | sing | 1.54Å | 1.56Å | |
| N1 | C3 | sing | 1.38Å | 1.46Å | |
| C3 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.45Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.38Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.43Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | 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 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 108.1° | 109.4° |
| O1 | C1 | H4 | 109.8° | 109.4° |
| O1 | C1 | H3 | 109.8° | 109.5° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| C1 | C2 | C9 | 108.8° | 109.5° |
| C1 | C2 | N1 | 112.7° | 109.5° |
| C2 | C1 | H4 | 109.8° | 109.5° |
| C2 | C1 | H3 | 109.8° | 109.5° |
| C1 | C2 | H1 | 108.5° | 109.5° |
| C9 | C12 | C11 | 88.3° | 87.1° |
| C12 | C9 | C2 | 115.0° | 113.6° |
| C12 | C9 | C10 | 92.1° | 87.1° |
| C12 | C9 | H10 | 112.3° | 113.7° |
| C9 | C12 | H15 | 114.5° | 113.7° |
| C9 | C12 | H16 | 114.4° | 113.6° |
| C12 | C11 | C10 | 89.1° | 87.1° |
| C11 | C12 | H15 | 114.5° | 113.6° |
| C11 | C12 | H16 | 114.5° | 113.6° |
| C12 | C11 | H14 | 114.3° | 113.6° |
| C12 | C11 | H13 | 114.3° | 113.6° |
| C2 | C9 | C10 | 112.5° | 113.7° |
| C9 | C2 | N1 | 108.9° | 109.5° |
| C2 | C9 | H10 | 111.6° | 112.8° |
| C9 | C2 | H1 | 108.3° | 109.4° |
| C9 | C10 | C11 | 89.0° | 87.1° |
| C10 | C9 | H10 | 111.9° | 113.6° |
| C9 | C10 | H11 | 114.3° | 113.6° |
| C9 | C10 | H12 | 114.3° | 113.6° |
| C2 | N1 | C3 | 126.8° | 120.0° |
| N1 | C2 | H1 | 109.6° | 109.4° |
| C2 | N1 | H5 | 105.0° | 120.0° |
| C11 | C10 | H11 | 114.3° | 113.6° |
| C11 | C10 | H12 | 114.3° | 113.7° |
| C10 | C11 | H14 | 114.3° | 113.6° |
| C10 | C11 | H13 | 114.3° | 113.6° |
| N1 | C3 | C6 | 120.7° | 120.8° |
| N1 | C3 | N2 | 117.8° | 120.8° |
| C3 | N1 | H5 | 105.0° | 120.0° |
| C6 | C3 | N2 | 121.5° | 118.3° |
| C3 | C6 | C7 | 143.0° | 135.1° |
| C3 | C6 | C5 | 111.9° | 118.6° |
| C3 | N2 | C4 | 117.8° | 121.0° |
| C6 | C7 | C8 | 108.7° | 106.8° |
| C7 | C6 | C5 | 105.0° | 106.2° |
| C6 | C7 | H7 | 125.7° | 126.6° |
| C7 | C8 | N4 | 109.5° | 109.8° |
| C8 | C7 | H7 | 125.6° | 126.6° |
| C7 | C8 | H8 | 125.3° | 125.1° |
| C6 | C5 | N4 | 109.5° | 107.1° |
| C6 | C5 | N3 | 130.8° | 118.6° |
| N2 | C4 | N3 | 128.9° | 122.7° |
| N2 | C4 | H6 | 115.6° | 118.6° |
| C8 | N4 | C5 | 107.3° | 110.0° |
| N4 | C8 | H8 | 125.2° | 125.1° |
| C8 | N4 | H9 | 126.4° | 125.0° |
| N4 | C5 | N3 | 119.6° | 134.3° |
| C5 | N4 | H9 | 126.4° | 125.0° |
| C5 | N3 | C4 | 109.0° | 120.7° |
| N3 | C4 | H6 | 115.5° | 118.7° |
| H15 | C12 | H16 | 109.5° | 112.9° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.4° | 112.9° |
| H14 | C11 | H13 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H4 | 119.8° | 119.9° |
| O1 | C1 | C2 | H3 | 119.8° | 120.0° |
| O1 | C1 | C2 | C9 | 166.8° | 55.7° |
| O1 | C1 | C2 | N1 | 72.4° | 64.4° |
| O1 | C1 | H4 | H3 | 120.7° | 120.0° |
| O1 | C1 | C2 | H1 | 49.2° | 175.7° |
| C1 | C2 | C9 | C12 | 90.3° | 77.3° |
| C1 | C2 | C9 | N1 | 123.2° | 120.1° |
| C1 | C2 | C9 | H1 | 117.7° | 120.0° |
| C1 | C2 | C9 | C10 | 165.9° | 174.9° |
| C1 | C2 | N1 | H1 | 120.9° | 120.0° |
| C1 | C2 | N1 | C3 | 142.2° | 85.0° |
| C1 | C2 | C9 | H10 | 39.1° | 54.0° |
| C2 | C1 | H4 | H3 | 120.6° | 120.0° |
| C1 | C2 | N1 | H5 | 19.9° | 95.0° |
| C2 | C1 | O1 | H2 | 180.0° | 180.0° |
| C9 | C12 | C11 | H15 | 116.2° | 114.6° |
| C9 | C12 | C11 | H16 | 116.2° | 114.5° |
| C12 | C9 | C2 | C10 | 103.8° | 97.5° |
| C12 | C9 | C2 | H10 | 129.5° | 131.3° |
| C12 | C9 | C10 | H10 | 115.2° | 114.6° |
| C12 | C9 | C2 | N1 | 146.5° | 162.6° |
| C9 | C12 | C11 | C10 | 9.1° | 25.4° |
| C9 | C12 | H15 | H16 | 130.0° | 131.2° |
| C12 | C9 | C10 | H11 | 107.0° | 89.1° |
| C12 | C9 | C10 | H12 | 125.8° | 140.1° |
| C9 | C12 | C11 | H14 | 107.3° | 89.1° |
| C9 | C12 | C11 | H13 | 125.4° | 139.9° |
| C12 | C9 | C2 | H1 | 27.4° | 42.7° |
| C11 | C12 | C9 | C2 | 125.2° | 140.0° |
| C12 | C11 | C10 | H14 | 116.3° | 114.5° |
| C12 | C11 | C10 | H13 | 116.4° | 114.6° |
| C11 | C12 | C9 | H10 | 105.7° | 89.1° |
| C11 | C12 | H15 | H16 | 130.1° | 131.2° |
| C12 | C11 | C10 | H11 | 107.5° | 89.1° |
| C12 | C11 | C10 | H12 | 125.3° | 140.0° |
| C12 | C11 | H14 | H13 | 129.7° | 131.3° |
| C2 | C9 | C10 | H10 | 126.6° | 130.8° |
| C9 | C2 | N1 | H1 | 118.2° | 119.9° |
| C2 | C9 | C10 | C11 | 127.6° | 140.0° |
| C9 | C2 | N1 | C3 | 96.9° | 155.0° |
| C2 | C9 | C12 | H15 | 118.6° | 105.4° |
| C2 | C9 | C12 | H16 | 9.0° | 25.5° |
| C9 | C2 | C1 | H4 | 73.4° | 175.6° |
| C9 | C2 | C1 | H3 | 47.0° | 64.4° |
| C2 | C9 | C10 | H11 | 11.2° | 25.5° |
| C2 | C9 | C10 | H12 | 116.0° | 105.3° |
| C9 | C2 | N1 | H5 | 140.8° | 25.0° |
| C10 | C9 | C2 | N1 | 42.7° | 65.1° |
| C9 | C10 | C11 | H11 | 116.4° | 114.5° |
| C9 | C10 | C11 | H12 | 116.4° | 114.6° |
| C10 | C9 | C12 | H15 | 125.3° | 139.9° |
| C10 | C9 | C12 | H16 | 107.1° | 89.2° |
| C9 | C10 | H11 | H12 | 129.7° | 131.2° |
| C9 | C10 | C11 | H14 | 107.4° | 89.1° |
| C9 | C10 | C11 | H13 | 125.3° | 140.0° |
| C10 | C9 | C2 | H1 | 76.4° | 54.8° |
| C2 | N1 | C3 | H5 | 122.3° | 180.0° |
| C2 | N1 | C3 | C6 | 164.8° | 180.0° |
| C2 | N1 | C3 | N2 | 14.7° | 0.0° |
| N1 | C2 | C9 | H10 | 84.0° | 66.1° |
| N1 | C2 | C1 | H4 | 47.4° | 55.6° |
| N1 | C2 | C1 | H3 | 167.9° | 175.6° |
| C11 | C10 | C9 | H10 | 105.8° | 89.2° |
| C10 | C11 | C12 | H15 | 125.3° | 140.0° |
| C10 | C11 | C12 | H16 | 107.1° | 89.1° |
| C11 | C10 | H11 | H12 | 129.7° | 131.4° |
| C10 | C11 | H14 | H13 | 129.7° | 131.2° |
| N1 | C3 | C6 | N2 | 179.6° | 180.0° |
| N1 | C3 | C6 | C7 | 0.8° | 0.0° |
| N1 | C3 | C6 | C5 | 179.8° | 180.0° |
| N1 | C3 | N2 | C4 | 179.8° | 180.0° |
| C3 | N1 | C2 | H1 | 21.3° | 35.0° |
| C3 | C6 | C7 | C5 | 179.1° | 180.0° |
| C3 | C6 | C7 | C8 | 179.2° | 180.0° |
| C6 | C3 | N2 | C4 | 0.6° | 0.0° |
| C3 | C6 | C5 | N4 | 179.1° | 180.0° |
| C3 | C6 | C5 | N3 | 0.6° | 0.0° |
| C3 | C6 | C7 | H7 | 0.8° | 0.0° |
| C6 | C3 | N1 | H5 | 72.9° | 0.0° |
| N2 | C3 | C6 | C7 | 179.7° | 180.0° |
| N2 | C3 | C6 | C5 | 0.7° | 0.0° |
| C3 | N2 | C4 | N3 | 0.3° | 0.1° |
| C3 | N2 | C4 | H6 | 179.7° | 180.0° |
| N2 | C3 | N1 | H5 | 107.6° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | N4 | 0.6° | 0.0° |
| C7 | C6 | C5 | N4 | 0.3° | 0.0° |
| C7 | C6 | C5 | N3 | 179.9° | 180.0° |
| C6 | C7 | C8 | H8 | 179.5° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C7 | C8 | N4 | H8 | 180.0° | 180.0° |
| C7 | C8 | N4 | C5 | 0.7° | 0.0° |
| C7 | C8 | N4 | H9 | 179.3° | 180.0° |
| C6 | C5 | N4 | C8 | 0.6° | 0.0° |
| C6 | C5 | N4 | N3 | 179.7° | 180.0° |
| C6 | C5 | N3 | C4 | 0.3° | 0.1° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C5 | N4 | H9 | 179.4° | 180.0° |
| N2 | C4 | N3 | C5 | 0.2° | 0.1° |
| N2 | C4 | N3 | H6 | 180.0° | 179.9° |
| C8 | N4 | C5 | H9 | 180.0° | 180.0° |
| C8 | N4 | C5 | N3 | 179.7° | 180.0° |
| N4 | C8 | C7 | H7 | 179.5° | 180.0° |
| N4 | C5 | N3 | C4 | 179.4° | 179.9° |
| C5 | N4 | C8 | H8 | 179.3° | 180.0° |
| C5 | N3 | C4 | H6 | 179.9° | 180.0° |
| N3 | C5 | N4 | H9 | 0.4° | 0.0° |
| H10 | C9 | C12 | H15 | 10.5° | 25.4° |
| H10 | C9 | C12 | H16 | 138.1° | 156.3° |
| H10 | C9 | C10 | H11 | 137.8° | 156.3° |
| H10 | C9 | C10 | H12 | 10.6° | 25.5° |
| H10 | C9 | C2 | H1 | 156.8° | 174.0° |
| H15 | C12 | C11 | H14 | 8.9° | 25.5° |
| H15 | C12 | C11 | H13 | 118.3° | 105.5° |
| H16 | C12 | C11 | H14 | 136.5° | 156.4° |
| H16 | C12 | C11 | H13 | 9.3° | 25.4° |
| H4 | C1 | C2 | H1 | 169.0° | 64.4° |
| H4 | C1 | O1 | H2 | 60.2° | 60.1° |
| H3 | C1 | C2 | H1 | 70.5° | 55.6° |
| H3 | C1 | O1 | H2 | 60.3° | 60.0° |
| H11 | C10 | C11 | H14 | 136.2° | 156.4° |
| H11 | C10 | C11 | H13 | 8.9° | 25.5° |
| H12 | C10 | C11 | H14 | 8.9° | 25.4° |
| H12 | C10 | C11 | H13 | 118.3° | 105.4° |
| H1 | C2 | N1 | H5 | 101.0° | 145.0° |
| H7 | C7 | C8 | H8 | 0.5° | 0.0° |
| H8 | C8 | N4 | H9 | 0.7° | 0.0° |
