A1A99
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C5 | sing | 1.53Å | 1.57Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| C3 | N1 | sing | 1.46Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C5 | O1 | sing | 1.43Å | 1.42Å | |
| N1 | C6 | sing | 1.38Å | 1.38Å | |
| C10 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.34Å | 1.39Å | Aromatic |
| C6 | C9 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.41Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C5 | 104.5° | 109.5° |
| C4 | C3 | C2 | 109.5° | 109.5° |
| C4 | C3 | N1 | 106.5° | 109.5° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C5 | C3 | C2 | 110.7° | 109.4° |
| C5 | C3 | N1 | 112.5° | 109.5° |
| C3 | C5 | O1 | 110.2° | 109.5° |
| C3 | C5 | H9 | 109.3° | 109.5° |
| C3 | C5 | H10 | 109.3° | 109.5° |
| C2 | C3 | N1 | 112.7° | 109.5° |
| C3 | C2 | C1 | 113.1° | 109.5° |
| C3 | C2 | H4 | 108.5° | 109.4° |
| C3 | C2 | H5 | 108.5° | 109.5° |
| C3 | N1 | C6 | 125.6° | 120.0° |
| C3 | N1 | H12 | 105.3° | 120.0° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 108.6° | 109.5° |
| C1 | C2 | H5 | 108.5° | 109.4° |
| O1 | C5 | H9 | 109.3° | 109.5° |
| O1 | C5 | H10 | 109.3° | 109.5° |
| C5 | O1 | H11 | 109.5° | 114.0° |
| N1 | C6 | C9 | 121.2° | 120.9° |
| N1 | C6 | N2 | 119.0° | 120.8° |
| C6 | N1 | H12 | 105.3° | 120.0° |
| C9 | C10 | C11 | 107.5° | 106.8° |
| C10 | C9 | C6 | 137.8° | 135.1° |
| C10 | C9 | C8 | 106.7° | 106.2° |
| C9 | C10 | H14 | 126.2° | 126.6° |
| C10 | C11 | N4 | 109.1° | 109.8° |
| C11 | C10 | H14 | 126.2° | 126.6° |
| C10 | C11 | H15 | 125.4° | 125.2° |
| C9 | C6 | N2 | 119.9° | 118.3° |
| C6 | C9 | C8 | 115.6° | 118.7° |
| C6 | N2 | C7 | 116.8° | 121.0° |
| C9 | C8 | N4 | 109.4° | 107.2° |
| C9 | C8 | N3 | 125.5° | 118.5° |
| N2 | C7 | N3 | 129.1° | 122.7° |
| N2 | C7 | H13 | 115.5° | 118.7° |
| C11 | N4 | C8 | 107.3° | 110.0° |
| N4 | C11 | H15 | 125.4° | 125.0° |
| C11 | N4 | H16 | 126.3° | 125.0° |
| N4 | C8 | N3 | 125.2° | 134.3° |
| C8 | N4 | H16 | 126.4° | 125.0° |
| C8 | N3 | C7 | 113.2° | 120.7° |
| N3 | C7 | H13 | 115.4° | 118.6° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.4° | 109.5° |
| H7 | C4 | H6 | 109.5° | 109.4° |
| H8 | C4 | H6 | 109.5° | 109.4° |
| H9 | C5 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C5 | C2 | 117.8° | 120.0° |
| C4 | C3 | C5 | N1 | 115.1° | 120.0° |
| C4 | C3 | C2 | N1 | 118.3° | 120.0° |
| C4 | C3 | C2 | C1 | 63.0° | 175.0° |
| C4 | C3 | C5 | O1 | 150.6° | 60.0° |
| C4 | C3 | N1 | C6 | 173.1° | 60.0° |
| C4 | C3 | C2 | H4 | 57.6° | 55.0° |
| C4 | C3 | C2 | H5 | 176.5° | 65.0° |
| C3 | C4 | H7 | H8 | 120.0° | 120.1° |
| C3 | C4 | H7 | H6 | 120.0° | 120.0° |
| C3 | C4 | H8 | H6 | 120.0° | 120.0° |
| C4 | C3 | C5 | H9 | 30.5° | 60.0° |
| C4 | C3 | C5 | H10 | 89.3° | 180.0° |
| C4 | C3 | N1 | H12 | 50.9° | 120.0° |
| C5 | C3 | C2 | N1 | 127.0° | 120.0° |
| C5 | C3 | C2 | C1 | 177.7° | 65.0° |
| C3 | C5 | O1 | H9 | 120.1° | 120.0° |
| C3 | C5 | O1 | H10 | 120.1° | 120.1° |
| C5 | C3 | N1 | C6 | 59.1° | 180.0° |
| C5 | C3 | C2 | H4 | 57.1° | 175.0° |
| C5 | C3 | C2 | H5 | 61.8° | 55.0° |
| C5 | C3 | C4 | H7 | 180.0° | 60.0° |
| C5 | C3 | C4 | H8 | 60.0° | 180.0° |
| C5 | C3 | C4 | H6 | 60.0° | 60.0° |
| C3 | C5 | H9 | H10 | 119.7° | 120.0° |
| C5 | C3 | N1 | H12 | 63.0° | 0.0° |
| C3 | C5 | O1 | H11 | 180.0° | 180.0° |
| C3 | C2 | C1 | H4 | 120.5° | 119.9° |
| C3 | C2 | C1 | H5 | 120.5° | 120.0° |
| C2 | C3 | C5 | O1 | 32.8° | 60.0° |
| C2 | C3 | N1 | C6 | 66.9° | 60.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 118.3° | 120.0° |
| C2 | C3 | C4 | H7 | 61.4° | 60.0° |
| C2 | C3 | C4 | H8 | 178.6° | 60.1° |
| C2 | C3 | C4 | H6 | 58.6° | 180.0° |
| C2 | C3 | C5 | H9 | 87.3° | 180.0° |
| C2 | C3 | C5 | H10 | 152.9° | 60.0° |
| C2 | C3 | N1 | H12 | 170.9° | 119.9° |
| N1 | C3 | C2 | C1 | 55.3° | 55.0° |
| N1 | C3 | C5 | O1 | 94.3° | 180.0° |
| C3 | N1 | C6 | H12 | 122.2° | 179.9° |
| C3 | N1 | C6 | C9 | 178.1° | 180.0° |
| C3 | N1 | C6 | N2 | 1.8° | 0.0° |
| N1 | C3 | C2 | H4 | 175.9° | 65.0° |
| N1 | C3 | C2 | H5 | 65.2° | 175.0° |
| N1 | C3 | C4 | H7 | 60.7° | 179.9° |
| N1 | C3 | C4 | H8 | 59.3° | 60.0° |
| N1 | C3 | C4 | H6 | 179.3° | 60.0° |
| N1 | C3 | C5 | H9 | 145.6° | 60.0° |
| N1 | C3 | C5 | H10 | 25.9° | 60.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 118.3° | 120.0° |
| O1 | C5 | H9 | H10 | 119.7° | 120.0° |
| N1 | C6 | C9 | C10 | 0.4° | 0.1° |
| N1 | C6 | C9 | N2 | 179.9° | 180.0° |
| N1 | C6 | C9 | C8 | 179.5° | 180.0° |
| N1 | C6 | N2 | C7 | 179.6° | 180.0° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C10 | C9 | C6 | C8 | 179.1° | 179.9° |
| C10 | C9 | C6 | N2 | 179.5° | 180.0° |
| C9 | C10 | C11 | N4 | 0.0° | 0.0° |
| C10 | C9 | C8 | N4 | 0.5° | 0.0° |
| C10 | C9 | C8 | N3 | 179.6° | 180.0° |
| C9 | C10 | C11 | H15 | 179.9° | 180.0° |
| C11 | C10 | C9 | C6 | 179.5° | 180.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.0° |
| C10 | C11 | N4 | H15 | 180.0° | 180.0° |
| C10 | C11 | N4 | C8 | 0.3° | 0.0° |
| C10 | C11 | N4 | H16 | 179.7° | 180.0° |
| C9 | C6 | N2 | C7 | 0.3° | 0.1° |
| C6 | C9 | C8 | N4 | 179.9° | 180.0° |
| C6 | C9 | C8 | N3 | 0.2° | 0.1° |
| C6 | C9 | C10 | H14 | 0.6° | 0.1° |
| C9 | C6 | N1 | H12 | 56.0° | 0.1° |
| N2 | C6 | C9 | C8 | 0.4° | 0.1° |
| C6 | N2 | C7 | N3 | 0.1° | 0.1° |
| C6 | N2 | C7 | H13 | 179.9° | 180.0° |
| N2 | C6 | N1 | H12 | 123.9° | 180.0° |
| C9 | C8 | N4 | C11 | 0.5° | 0.0° |
| C9 | C8 | N4 | N3 | 179.9° | 179.9° |
| C9 | C8 | N3 | C7 | 0.1° | 0.1° |
| C8 | C9 | C10 | H14 | 179.7° | 180.0° |
| C9 | C8 | N4 | H16 | 179.5° | 180.0° |
| N2 | C7 | N3 | C8 | 0.3° | 0.1° |
| N2 | C7 | N3 | H13 | 180.0° | 179.9° |
| C11 | N4 | C8 | H16 | 180.0° | 180.0° |
| C11 | N4 | C8 | N3 | 179.6° | 180.0° |
| N4 | C11 | C10 | H14 | 180.0° | 180.0° |
| N4 | C8 | N3 | C7 | 179.8° | 180.0° |
| C8 | N4 | C11 | H15 | 179.7° | 180.0° |
| C8 | N3 | C7 | H13 | 179.7° | 180.0° |
| N3 | C8 | N4 | H16 | 0.5° | 0.0° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 59.5° | 60.0° |
| H2 | C1 | C2 | H5 | 59.5° | 60.0° |
| H1 | C1 | C2 | H4 | 179.5° | 180.0° |
| H1 | C1 | C2 | H5 | 60.6° | 60.0° |
| H3 | C1 | C2 | H4 | 60.5° | 59.9° |
| H3 | C1 | C2 | H5 | 179.5° | 180.0° |
| H14 | C10 | C11 | H15 | 0.1° | 0.0° |
| H15 | C11 | N4 | H16 | 0.3° | 0.0° |
| H7 | C4 | H8 | H6 | 119.9° | 119.9° |
| H9 | C5 | O1 | H11 | 59.9° | 60.0° |
| H10 | C5 | O1 | H11 | 59.9° | 59.9° |
