A1A66
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.52Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.54Å | 1.49Å | |
| C3 | C2 | sing | 1.55Å | 1.54Å | |
| O1 | C1 | sing | 1.43Å | 1.40Å | |
| C4 | C6 | sing | 1.52Å | 1.52Å | |
| C4 | C7 | sing | 1.54Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C7 | N1 | sing | 1.48Å | 1.49Å | |
| C2 | N1 | sing | 1.48Å | 1.50Å | |
| N1 | C8 | sing | 1.38Å | 1.41Å | |
| C8 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C8 | C11 | sing | 1.40Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.44Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.38Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C9 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 60.3° | 59.7° |
| C5 | C4 | C3 | 121.1° | 122.3° |
| C5 | C4 | C6 | 59.2° | 60.7° |
| C5 | C4 | C7 | 123.2° | 122.5° |
| C4 | C5 | H8 | 119.9° | 117.5° |
| C4 | C5 | H7 | 120.0° | 117.6° |
| C5 | C6 | C4 | 60.5° | 59.6° |
| C6 | C5 | H8 | 119.9° | 117.5° |
| C6 | C5 | H7 | 119.9° | 117.6° |
| C5 | C6 | H10 | 119.9° | 117.5° |
| C5 | C6 | H9 | 119.9° | 117.6° |
| C4 | C3 | C2 | 106.9° | 102.8° |
| C3 | C4 | C6 | 118.7° | 122.3° |
| C3 | C4 | C7 | 106.2° | 103.3° |
| C4 | C3 | H6 | 110.1° | 110.7° |
| C4 | C3 | H5 | 110.1° | 110.8° |
| C3 | C2 | C1 | 110.2° | 109.9° |
| C3 | C2 | N1 | 106.5° | 107.4° |
| C3 | C2 | H1 | 110.4° | 110.0° |
| C2 | C3 | H6 | 110.1° | 110.7° |
| C2 | C3 | H5 | 110.1° | 110.7° |
| O1 | C1 | C2 | 105.6° | 109.5° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| O1 | C1 | H4 | 110.4° | 109.4° |
| O1 | C1 | H3 | 110.4° | 109.4° |
| C6 | C4 | C7 | 122.7° | 122.5° |
| C4 | C6 | H10 | 119.9° | 117.5° |
| C4 | C6 | H9 | 119.9° | 117.5° |
| C4 | C7 | N1 | 106.8° | 104.6° |
| C4 | C7 | H12 | 110.1° | 110.4° |
| C4 | C7 | H11 | 110.2° | 110.4° |
| C1 | C2 | N1 | 108.4° | 109.8° |
| C2 | C1 | H4 | 110.4° | 109.5° |
| C2 | C1 | H3 | 110.4° | 109.5° |
| C1 | C2 | H1 | 110.2° | 109.8° |
| C7 | N1 | C2 | 107.4° | 108.7° |
| C7 | N1 | C8 | 121.5° | 111.0° |
| N1 | C7 | H12 | 110.1° | 110.4° |
| N1 | C7 | H11 | 110.1° | 110.4° |
| C2 | N1 | C8 | 121.7° | 111.0° |
| N1 | C2 | H1 | 111.0° | 109.9° |
| N1 | C8 | N2 | 117.0° | 120.8° |
| N1 | C8 | C11 | 124.8° | 120.8° |
| N2 | C8 | C11 | 118.2° | 118.4° |
| C8 | N2 | C9 | 118.7° | 121.0° |
| C8 | C11 | C12 | 139.2° | 135.1° |
| C8 | C11 | C10 | 116.6° | 118.6° |
| C11 | C12 | C13 | 109.7° | 106.8° |
| C12 | C11 | C10 | 104.2° | 106.3° |
| C11 | C12 | H14 | 125.2° | 126.6° |
| C12 | C13 | N4 | 108.0° | 109.8° |
| C13 | C12 | H14 | 125.2° | 126.6° |
| C12 | C13 | H15 | 126.0° | 125.1° |
| N2 | C9 | N3 | 129.0° | 122.7° |
| N2 | C9 | H13 | 115.5° | 118.6° |
| C11 | C10 | N4 | 109.8° | 107.1° |
| C11 | C10 | N3 | 125.9° | 118.6° |
| C13 | N4 | C10 | 108.4° | 110.0° |
| N4 | C13 | H15 | 126.0° | 125.1° |
| C13 | N4 | H16 | 125.8° | 125.0° |
| C9 | N3 | C10 | 111.6° | 120.7° |
| N3 | C9 | H13 | 115.5° | 118.7° |
| N4 | C10 | N3 | 124.3° | 134.3° |
| C10 | N4 | H16 | 125.8° | 125.0° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.4° | 110.8° |
| H8 | C5 | H7 | 109.5° | 115.6° |
| H10 | C6 | H9 | 109.5° | 115.6° |
| H12 | C7 | H11 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H8 | 109.5° | 107.3° |
| C4 | C5 | C6 | H7 | 109.6° | 107.4° |
| C5 | C4 | C3 | C6 | 69.4° | 73.4° |
| C5 | C4 | C3 | C7 | 147.3° | 143.4° |
| C5 | C4 | C3 | C2 | 164.7° | 177.5° |
| C5 | C4 | C6 | C7 | 112.0° | 111.9° |
| C5 | C4 | C7 | N1 | 171.5° | 178.7° |
| C5 | C4 | C3 | H6 | 75.7° | 59.2° |
| C5 | C4 | C3 | H5 | 45.1° | 64.2° |
| C4 | C5 | H8 | H7 | 144.5° | 145.9° |
| C4 | C5 | C6 | H10 | 109.6° | 107.4° |
| C4 | C5 | C6 | H9 | 109.6° | 107.3° |
| C5 | C4 | C7 | H12 | 52.0° | 59.9° |
| C5 | C4 | C7 | H11 | 68.9° | 62.5° |
| C6 | C5 | H8 | H7 | 144.6° | 145.9° |
| C5 | C6 | H10 | H9 | 144.5° | 145.9° |
| C4 | C3 | C2 | H6 | 119.6° | 118.3° |
| C4 | C3 | C2 | H5 | 119.6° | 118.4° |
| C3 | C4 | C6 | C7 | 137.0° | 136.4° |
| C4 | C3 | C2 | C1 | 120.9° | 140.5° |
| C3 | C4 | C7 | N1 | 25.1° | 35.4° |
| C4 | C3 | C2 | N1 | 3.5° | 21.1° |
| C4 | C3 | C2 | H1 | 117.1° | 98.5° |
| C4 | C3 | H6 | H5 | 121.2° | 123.4° |
| C3 | C4 | C5 | H8 | 143.4° | 140.9° |
| C3 | C4 | C5 | H7 | 2.5° | 4.2° |
| C3 | C4 | C6 | H10 | 139.4° | 4.3° |
| C3 | C4 | C6 | H9 | 1.4° | 140.9° |
| C3 | C4 | C7 | H12 | 94.5° | 83.3° |
| C3 | C4 | C7 | H11 | 144.6° | 154.2° |
| C3 | C2 | C1 | O1 | 74.7° | 175.7° |
| C2 | C3 | C4 | C6 | 125.9° | 109.1° |
| C2 | C3 | C4 | C7 | 17.4° | 34.1° |
| C3 | C2 | C1 | N1 | 116.2° | 117.9° |
| C3 | C2 | C1 | H1 | 122.1° | 121.2° |
| C3 | C2 | N1 | C7 | 12.0° | 0.8° |
| C3 | C2 | N1 | H1 | 120.2° | 119.6° |
| C3 | C2 | N1 | C8 | 135.0° | 121.4° |
| C3 | C2 | C1 | H4 | 165.9° | 64.3° |
| C3 | C2 | C1 | H3 | 44.7° | 55.7° |
| C2 | C3 | H6 | H5 | 121.1° | 123.3° |
| O1 | C1 | C2 | H4 | 119.4° | 120.0° |
| O1 | C1 | C2 | H3 | 119.4° | 120.0° |
| O1 | C1 | C2 | N1 | 169.1° | 66.4° |
| O1 | C1 | H4 | H3 | 121.8° | 120.0° |
| O1 | C1 | C2 | H1 | 47.4° | 54.5° |
| C6 | C4 | C7 | N1 | 116.4° | 107.8° |
| C6 | C4 | C3 | H6 | 6.3° | 132.6° |
| C6 | C4 | C3 | H5 | 114.5° | 9.2° |
| C4 | C6 | H10 | H9 | 144.5° | 145.8° |
| C6 | C4 | C7 | H12 | 124.1° | 133.5° |
| C6 | C4 | C7 | H11 | 3.2° | 11.1° |
| C4 | C7 | N1 | H12 | 119.6° | 118.7° |
| C4 | C7 | N1 | H11 | 119.6° | 118.9° |
| C4 | C7 | N1 | C2 | 23.0° | 22.6° |
| C4 | C7 | N1 | C8 | 124.0° | 99.7° |
| C7 | C4 | C3 | H6 | 137.0° | 84.2° |
| C7 | C4 | C3 | H5 | 102.2° | 152.4° |
| C7 | C4 | C5 | H8 | 1.6° | 4.4° |
| C7 | C4 | C5 | H7 | 139.2° | 140.8° |
| C7 | C4 | C6 | H10 | 2.4° | 140.7° |
| C7 | C4 | C6 | H9 | 138.4° | 4.5° |
| C4 | C7 | H12 | H11 | 121.3° | 122.4° |
| C1 | C2 | N1 | C7 | 106.5° | 118.6° |
| C1 | C2 | N1 | H1 | 121.2° | 120.9° |
| C1 | C2 | N1 | C8 | 106.5° | 119.1° |
| C2 | C1 | O1 | H2 | 180.0° | 180.0° |
| C2 | C1 | H4 | H3 | 121.8° | 120.0° |
| C1 | C2 | C3 | H6 | 119.5° | 22.2° |
| C1 | C2 | C3 | H5 | 1.3° | 101.1° |
| C7 | N1 | C2 | C8 | 147.0° | 122.3° |
| C7 | N1 | C8 | N2 | 152.2° | 121.0° |
| C7 | N1 | C8 | C11 | 28.7° | 59.3° |
| C7 | N1 | C2 | H1 | 132.2° | 120.5° |
| N1 | C7 | H12 | H11 | 121.2° | 122.4° |
| C2 | N1 | C8 | N2 | 9.8° | 0.1° |
| C2 | N1 | C8 | C11 | 171.1° | 179.7° |
| N1 | C2 | C1 | H4 | 49.7° | 53.5° |
| N1 | C2 | C1 | H3 | 71.5° | 173.6° |
| N1 | C2 | C3 | H6 | 123.1° | 97.2° |
| N1 | C2 | C3 | H5 | 116.1° | 139.4° |
| C2 | N1 | C7 | H12 | 96.6° | 96.1° |
| C2 | N1 | C7 | H11 | 142.6° | 141.5° |
| N1 | C8 | N2 | C11 | 179.1° | 179.6° |
| N1 | C8 | C11 | C12 | 0.7° | 0.3° |
| N1 | C8 | N2 | C9 | 179.6° | 179.7° |
| N1 | C8 | C11 | C10 | 179.7° | 179.7° |
| C8 | N1 | C2 | H1 | 14.7° | 1.8° |
| C8 | N1 | C7 | H12 | 116.4° | 141.6° |
| C8 | N1 | C7 | H11 | 4.4° | 19.2° |
| N2 | C8 | C11 | C12 | 178.3° | 180.0° |
| N2 | C8 | C11 | C10 | 0.7° | 0.0° |
| C8 | N2 | C9 | N3 | 1.3° | 0.1° |
| C8 | N2 | C9 | H13 | 178.7° | 180.0° |
| C8 | C11 | C12 | C10 | 179.1° | 180.0° |
| C8 | C11 | C12 | C13 | 179.9° | 180.0° |
| C11 | C8 | N2 | C9 | 1.3° | 0.1° |
| C8 | C11 | C10 | N4 | 179.9° | 180.0° |
| C8 | C11 | C10 | N3 | 0.2° | 0.0° |
| C8 | C11 | C12 | H14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | N4 | 0.6° | 0.0° |
| C12 | C11 | C10 | N4 | 0.7° | 0.0° |
| C12 | C11 | C10 | N3 | 179.6° | 180.0° |
| C11 | C12 | C13 | H15 | 179.4° | 180.0° |
| C13 | C12 | C11 | C10 | 0.8° | 0.0° |
| C12 | C13 | N4 | H15 | 180.0° | 180.0° |
| C12 | C13 | N4 | C10 | 0.1° | 0.0° |
| C12 | C13 | N4 | H16 | 179.9° | 180.0° |
| N2 | C9 | N3 | H13 | 180.0° | 179.9° |
| N2 | C9 | N3 | C10 | 0.4° | 0.0° |
| C11 | C10 | N4 | C13 | 0.4° | 0.0° |
| C11 | C10 | N3 | C9 | 0.4° | 0.0° |
| C11 | C10 | N4 | N3 | 179.7° | 180.0° |
| C10 | C11 | C12 | H14 | 179.2° | 180.0° |
| C11 | C10 | N4 | H16 | 179.6° | 180.0° |
| C13 | N4 | C10 | H16 | 180.0° | 180.0° |
| C13 | N4 | C10 | N3 | 179.9° | 180.0° |
| N4 | C13 | C12 | H14 | 179.4° | 180.0° |
| C9 | N3 | C10 | N4 | 179.9° | 179.9° |
| C10 | N4 | C13 | H15 | 179.9° | 180.0° |
| C10 | N3 | C9 | H13 | 179.6° | 180.0° |
| N3 | C10 | N4 | H16 | 0.1° | 0.0° |
| H2 | O1 | C1 | H4 | 60.6° | 60.0° |
| H2 | O1 | C1 | H3 | 60.6° | 60.0° |
| H4 | C1 | C2 | H1 | 72.0° | 174.5° |
| H3 | C1 | C2 | H1 | 166.8° | 65.5° |
| H1 | C2 | C3 | H6 | 2.5° | 143.2° |
| H1 | C2 | C3 | H5 | 123.3° | 19.9° |
| H8 | C5 | C6 | H10 | 0.1° | 145.3° |
| H8 | C5 | C6 | H9 | 140.9° | 0.0° |
| H7 | C5 | C6 | H10 | 140.8° | 0.1° |
| H7 | C5 | C6 | H9 | 0.0° | 145.2° |
| H14 | C12 | C13 | H15 | 0.6° | 0.0° |
| H15 | C13 | N4 | H16 | 0.1° | 0.0° |
