A1A9V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | N5 | sing | 1.47Å | 1.49Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | N5 | sing | 1.47Å | 1.48Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| N5 | C4 | sing | 1.47Å | 1.49Å | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C9 | sing | 1.38Å | 1.39Å | |
| C9 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.46Å | 1.43Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | C10 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.08Å | 1.08Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N4 | H21 | 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) |
| C7 | C8 | N5 | 112.0° | 109.5° |
| C8 | C7 | C6 | 111.2° | 109.3° |
| C8 | C7 | H13 | 109.0° | 109.5° |
| C8 | C7 | H14 | 109.0° | 109.5° |
| C7 | C8 | H16 | 108.8° | 109.4° |
| C7 | C8 | H15 | 108.8° | 109.5° |
| C8 | N5 | C3 | 110.6° | 111.0° |
| C8 | N5 | C4 | 111.2° | 111.2° |
| N5 | C8 | H16 | 108.8° | 109.5° |
| N5 | C8 | H15 | 108.8° | 109.5° |
| C7 | C6 | C5 | 109.2° | 109.1° |
| C7 | C6 | H11 | 109.6° | 109.5° |
| C7 | C6 | H12 | 109.5° | 109.6° |
| C6 | C7 | H13 | 109.0° | 109.5° |
| C6 | C7 | H14 | 109.0° | 109.5° |
| C6 | C5 | C4 | 109.8° | 109.2° |
| C5 | C6 | H11 | 109.5° | 109.5° |
| C5 | C6 | H12 | 109.6° | 109.6° |
| C6 | C5 | H9 | 109.4° | 109.5° |
| C6 | C5 | H10 | 109.4° | 109.5° |
| N5 | C3 | C2 | 115.7° | 109.4° |
| C3 | N5 | C4 | 113.0° | 111.0° |
| N5 | C3 | H6 | 107.9° | 109.4° |
| N5 | C3 | H5 | 107.9° | 109.5° |
| C3 | C2 | C1 | 110.2° | 109.4° |
| C3 | C2 | N1 | 110.9° | 109.5° |
| C2 | C3 | H6 | 107.9° | 109.5° |
| C2 | C3 | H5 | 107.9° | 109.5° |
| C3 | C2 | H1 | 108.8° | 109.5° |
| N5 | C4 | C5 | 112.2° | 109.5° |
| N5 | C4 | H7 | 108.8° | 109.4° |
| N5 | C4 | H8 | 108.8° | 109.4° |
| O1 | C1 | C2 | 109.4° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.4° |
| O1 | C1 | H4 | 109.5° | 109.5° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| C5 | C4 | H7 | 108.8° | 109.5° |
| C5 | C4 | H8 | 108.8° | 109.4° |
| C4 | C5 | H9 | 109.4° | 109.5° |
| C4 | C5 | H10 | 109.4° | 109.5° |
| C1 | C2 | N1 | 108.1° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C1 | C2 | H1 | 108.8° | 109.5° |
| C2 | N1 | C9 | 121.3° | 120.0° |
| N1 | C2 | H1 | 109.9° | 109.5° |
| C2 | N1 | H17 | 106.4° | 120.0° |
| N1 | C9 | C12 | 121.1° | 120.9° |
| N1 | C9 | N2 | 119.7° | 120.9° |
| C9 | N1 | H17 | 106.4° | 120.0° |
| C12 | C9 | N2 | 119.2° | 118.3° |
| C9 | C12 | C13 | 136.6° | 135.1° |
| C9 | C12 | C11 | 115.1° | 118.7° |
| C9 | N2 | C10 | 119.7° | 121.0° |
| C12 | C13 | C14 | 106.3° | 106.8° |
| C13 | C12 | C11 | 108.3° | 106.2° |
| C12 | C13 | H19 | 126.9° | 126.6° |
| C13 | C14 | N4 | 109.1° | 109.8° |
| C13 | C14 | H20 | 125.4° | 125.1° |
| C14 | C13 | H19 | 126.8° | 126.6° |
| C12 | C11 | N4 | 106.2° | 107.2° |
| C12 | C11 | N3 | 126.0° | 118.5° |
| N2 | C10 | N3 | 127.2° | 122.7° |
| N2 | C10 | H18 | 116.4° | 118.6° |
| C14 | N4 | C11 | 110.1° | 110.0° |
| N4 | C14 | H20 | 125.5° | 125.1° |
| C14 | N4 | H21 | 125.0° | 125.0° |
| C10 | N3 | C11 | 112.8° | 120.8° |
| N3 | C10 | H18 | 116.4° | 118.7° |
| N4 | C11 | N3 | 127.8° | 134.3° |
| C11 | N4 | H21 | 124.9° | 125.0° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.6° |
| H13 | C7 | H14 | 109.5° | 109.5° |
| H16 | C8 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | N5 | H16 | 120.4° | 120.0° |
| C7 | C8 | N5 | H15 | 120.4° | 120.0° |
| C8 | C7 | C6 | H13 | 120.2° | 120.0° |
| C8 | C7 | C6 | H14 | 120.3° | 120.0° |
| C8 | C7 | C6 | C5 | 56.0° | 57.7° |
| C7 | C8 | N5 | C3 | 179.1° | 174.2° |
| C7 | C8 | N5 | C4 | 54.5° | 61.7° |
| C8 | C7 | C6 | H11 | 63.9° | 177.6° |
| C8 | C7 | C6 | H12 | 176.0° | 62.3° |
| C8 | C7 | H13 | H14 | 119.2° | 120.1° |
| C7 | C8 | H16 | H15 | 118.8° | 120.0° |
| N5 | C8 | C7 | C6 | 55.2° | 59.2° |
| C8 | N5 | C3 | C4 | 125.3° | 124.2° |
| C8 | N5 | C3 | C2 | 153.1° | 76.2° |
| C8 | N5 | C4 | C5 | 56.4° | 61.8° |
| C8 | N5 | C3 | H6 | 32.2° | 163.9° |
| C8 | N5 | C3 | H5 | 86.0° | 43.8° |
| C8 | N5 | C4 | H7 | 176.8° | 58.2° |
| C8 | N5 | C4 | H8 | 64.0° | 178.2° |
| N5 | C8 | C7 | H13 | 175.5° | 60.8° |
| N5 | C8 | C7 | H14 | 65.0° | 179.2° |
| N5 | C8 | H16 | H15 | 118.9° | 120.0° |
| C7 | C6 | C5 | H11 | 120.0° | 119.9° |
| C7 | C6 | C5 | H12 | 119.9° | 120.0° |
| C7 | C6 | C5 | C4 | 56.9° | 57.7° |
| C7 | C6 | H11 | H12 | 120.1° | 120.2° |
| C7 | C6 | C5 | H9 | 177.0° | 177.6° |
| C7 | C6 | C5 | H10 | 63.1° | 62.3° |
| C6 | C7 | H13 | H14 | 119.2° | 120.1° |
| C6 | C7 | C8 | H16 | 175.6° | 179.2° |
| C6 | C7 | C8 | H15 | 65.2° | 60.8° |
| C6 | C5 | C4 | N5 | 58.1° | 59.2° |
| C6 | C5 | C4 | H9 | 120.1° | 119.9° |
| C6 | C5 | C4 | H10 | 120.1° | 119.9° |
| C5 | C6 | H11 | H12 | 120.2° | 120.2° |
| C6 | C5 | C4 | H7 | 178.5° | 60.8° |
| C6 | C5 | C4 | H8 | 62.3° | 179.2° |
| C6 | C5 | H9 | H10 | 119.8° | 120.1° |
| C5 | C6 | C7 | H13 | 176.3° | 62.3° |
| C5 | C6 | C7 | H14 | 64.2° | 177.7° |
| N5 | C3 | C2 | H6 | 120.9° | 119.9° |
| N5 | C3 | C2 | H5 | 120.9° | 120.0° |
| C3 | N5 | C4 | C5 | 178.5° | 174.2° |
| N5 | C3 | C2 | C1 | 163.7° | 176.1° |
| N5 | C3 | C2 | N1 | 76.6° | 56.1° |
| N5 | C3 | H6 | H5 | 117.2° | 120.0° |
| N5 | C3 | C2 | H1 | 44.4° | 64.0° |
| C3 | N5 | C4 | H7 | 58.2° | 65.8° |
| C3 | N5 | C4 | H8 | 61.0° | 54.2° |
| C3 | N5 | C8 | H16 | 58.7° | 54.2° |
| C3 | N5 | C8 | H15 | 60.6° | 65.8° |
| C2 | C3 | N5 | C4 | 81.5° | 159.6° |
| C3 | C2 | C1 | O1 | 60.7° | 55.0° |
| C3 | C2 | C1 | N1 | 121.4° | 120.0° |
| C3 | C2 | C1 | H1 | 119.2° | 120.0° |
| C3 | C2 | N1 | H1 | 120.3° | 120.0° |
| C3 | C2 | N1 | C9 | 145.5° | 158.3° |
| C2 | C3 | H6 | H5 | 117.2° | 120.1° |
| C3 | C2 | C1 | H3 | 179.3° | 175.0° |
| C3 | C2 | C1 | H4 | 59.3° | 65.0° |
| C3 | C2 | N1 | H17 | 92.9° | 21.8° |
| N5 | C4 | C5 | H7 | 120.4° | 120.0° |
| N5 | C4 | C5 | H8 | 120.4° | 120.0° |
| C4 | N5 | C3 | H6 | 157.5° | 39.7° |
| C4 | N5 | C3 | H5 | 39.4° | 80.4° |
| N5 | C4 | H7 | H8 | 118.8° | 120.0° |
| N5 | C4 | C5 | H9 | 178.2° | 179.1° |
| N5 | C4 | C5 | H10 | 62.0° | 60.7° |
| C4 | N5 | C8 | H16 | 174.9° | 178.3° |
| C4 | N5 | C8 | H15 | 65.8° | 58.3° |
| O1 | C1 | C2 | H3 | 120.0° | 119.9° |
| O1 | C1 | C2 | H4 | 120.0° | 120.0° |
| O1 | C1 | C2 | N1 | 177.9° | 64.9° |
| O1 | C1 | H3 | H4 | 120.0° | 120.0° |
| O1 | C1 | C2 | H1 | 58.6° | 175.0° |
| C4 | C5 | C6 | H11 | 63.0° | 177.5° |
| C4 | C5 | C6 | H12 | 176.9° | 62.3° |
| C5 | C4 | H7 | H8 | 118.7° | 120.0° |
| C4 | C5 | H9 | H10 | 119.8° | 120.2° |
| C1 | C2 | N1 | H1 | 118.7° | 120.0° |
| C1 | C2 | N1 | C9 | 93.5° | 81.7° |
| C1 | C2 | C3 | H6 | 42.8° | 56.1° |
| C1 | C2 | C3 | H5 | 75.4° | 63.9° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | N1 | H17 | 28.1° | 98.2° |
| C2 | C1 | O1 | H2 | 180.0° | 180.0° |
| C2 | N1 | C9 | H17 | 121.6° | 179.9° |
| C2 | N1 | C9 | C12 | 172.9° | 180.0° |
| C2 | N1 | C9 | N2 | 7.7° | 0.0° |
| N1 | C2 | C3 | H6 | 162.5° | 63.9° |
| N1 | C2 | C3 | H5 | 44.3° | 176.1° |
| N1 | C2 | C1 | H3 | 57.9° | 55.0° |
| N1 | C2 | C1 | H4 | 62.1° | 175.1° |
| N1 | C9 | C12 | N2 | 179.4° | 180.0° |
| N1 | C9 | C12 | C13 | 0.0° | 0.0° |
| N1 | C9 | C12 | C11 | 179.7° | 180.0° |
| N1 | C9 | N2 | C10 | 180.0° | 180.0° |
| C9 | N1 | C2 | H1 | 25.2° | 38.3° |
| C9 | C12 | C13 | C11 | 179.6° | 180.0° |
| C9 | C12 | C13 | C14 | 179.7° | 180.0° |
| C12 | C9 | N2 | C10 | 0.6° | 0.0° |
| C9 | C12 | C11 | N4 | 179.7° | 180.0° |
| C9 | C12 | C11 | N3 | 0.2° | 0.0° |
| C9 | C12 | C13 | H19 | 0.3° | 0.0° |
| C12 | C9 | N1 | H17 | 65.4° | 0.1° |
| N2 | C9 | C12 | C13 | 179.3° | 180.0° |
| N2 | C9 | C12 | C11 | 0.3° | 0.0° |
| C9 | N2 | C10 | N3 | 0.5° | 0.0° |
| C9 | N2 | C10 | H18 | 179.5° | 180.0° |
| N2 | C9 | N1 | H17 | 113.9° | 179.9° |
| C12 | C13 | C14 | H19 | 180.0° | 180.0° |
| C12 | C13 | C14 | N4 | 0.5° | 0.0° |
| C13 | C12 | C11 | N4 | 0.6° | 0.0° |
| C13 | C12 | C11 | N3 | 179.9° | 180.0° |
| C12 | C13 | C14 | H20 | 179.5° | 180.0° |
| C14 | C13 | C12 | C11 | 0.6° | 0.0° |
| C13 | C14 | N4 | H20 | 180.0° | 180.0° |
| C13 | C14 | N4 | C11 | 0.1° | 0.0° |
| C13 | C14 | N4 | H21 | 179.9° | 179.9° |
| C12 | C11 | N4 | C14 | 0.3° | 0.0° |
| C12 | C11 | N3 | C10 | 0.3° | 0.0° |
| C12 | C11 | N4 | N3 | 179.5° | 180.0° |
| C11 | C12 | C13 | H19 | 179.4° | 180.0° |
| C12 | C11 | N4 | H21 | 179.7° | 179.9° |
| N2 | C10 | N3 | H18 | 180.0° | 180.0° |
| N2 | C10 | N3 | C11 | 0.0° | 0.0° |
| C14 | N4 | C11 | H21 | 180.0° | 179.9° |
| C14 | N4 | C11 | N3 | 179.8° | 180.0° |
| N4 | C14 | C13 | H19 | 179.5° | 180.0° |
| C10 | N3 | C11 | N4 | 179.8° | 179.9° |
| C11 | N4 | C14 | H20 | 179.8° | 180.0° |
| C11 | N3 | C10 | H18 | 180.0° | 180.0° |
| N3 | C11 | N4 | H21 | 0.2° | 0.1° |
| H6 | C3 | C2 | H1 | 76.5° | 176.1° |
| H5 | C3 | C2 | H1 | 165.3° | 56.0° |
| H11 | C6 | C5 | H9 | 57.0° | 62.5° |
| H11 | C6 | C5 | H10 | 176.9° | 57.6° |
| H11 | C6 | C7 | H13 | 56.3° | 57.6° |
| H11 | C6 | C7 | H14 | 175.8° | 62.4° |
| H12 | C6 | C5 | H9 | 63.0° | 57.6° |
| H12 | C6 | C5 | H10 | 56.8° | 177.8° |
| H12 | C6 | C7 | H13 | 63.8° | 177.7° |
| H12 | C6 | C7 | H14 | 55.7° | 57.7° |
| H20 | C14 | C13 | H19 | 0.5° | 0.0° |
| H20 | C14 | N4 | H21 | 0.1° | 0.0° |
| H3 | C1 | C2 | H1 | 61.4° | 65.0° |
| H3 | C1 | O1 | H2 | 60.1° | 60.0° |
| H4 | C1 | C2 | H1 | 178.5° | 55.0° |
| H4 | C1 | O1 | H2 | 60.0° | 60.0° |
| H1 | C2 | N1 | H17 | 146.8° | 141.8° |
| H7 | C4 | C5 | H9 | 61.4° | 59.1° |
| H7 | C4 | C5 | H10 | 58.5° | 179.3° |
| H8 | C4 | C5 | H9 | 57.8° | 60.9° |
| H8 | C4 | C5 | H10 | 177.6° | 59.3° |
| H13 | C7 | C8 | H16 | 64.1° | 59.2° |
| H13 | C7 | C8 | H15 | 55.1° | 179.2° |
| H14 | C7 | C8 | H16 | 55.3° | 60.8° |
| H14 | C7 | C8 | H15 | 174.6° | 59.1° |
