A1A86
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C2 | sing | 1.53Å | 1.54Å | |
| C5 | C2 | sing | 1.53Å | 1.57Å | |
| C5 | C6 | sing | 1.53Å | 1.59Å | |
| C7 | O1 | sing | 1.43Å | 1.41Å | |
| C7 | C6 | sing | 1.53Å | 1.57Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C6 | N1 | sing | 1.47Å | 1.50Å | |
| N1 | C8 | sing | 1.38Å | 1.42Å | |
| C8 | C11 | doub | 1.40Å | 1.45Å | Aromatic |
| C8 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.46Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.44Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.39Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.34Å | Aromatic |
| C10 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C9 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C2 | C5 | 107.8° | 109.5° |
| C4 | C2 | C1 | 108.0° | 109.4° |
| C4 | C2 | C3 | 111.2° | 109.5° |
| C2 | C4 | H9 | 109.5° | 109.5° |
| C2 | C4 | H8 | 109.5° | 109.4° |
| C2 | C4 | H10 | 109.5° | 109.5° |
| C2 | C5 | C6 | 119.1° | 109.5° |
| C5 | C2 | C1 | 112.3° | 109.5° |
| C5 | C2 | C3 | 109.6° | 109.5° |
| C2 | C5 | H12 | 107.0° | 109.5° |
| C2 | C5 | H11 | 107.0° | 109.5° |
| C5 | C6 | C7 | 109.7° | 109.5° |
| C5 | C6 | N1 | 113.0° | 109.5° |
| C5 | C6 | H1 | 107.8° | 109.5° |
| C6 | C5 | H12 | 107.0° | 109.5° |
| C6 | C5 | H11 | 107.0° | 109.5° |
| O1 | C7 | C6 | 111.4° | 109.4° |
| O1 | C7 | H13 | 109.0° | 109.5° |
| O1 | C7 | H14 | 109.0° | 109.5° |
| C7 | O1 | H15 | 109.5° | 114.0° |
| C7 | C6 | N1 | 109.2° | 109.5° |
| C7 | C6 | H1 | 108.0° | 109.5° |
| C6 | C7 | H13 | 109.0° | 109.5° |
| C6 | C7 | H14 | 109.0° | 109.5° |
| C1 | C2 | C3 | 108.0° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C6 | N1 | C8 | 127.6° | 120.0° |
| N1 | C6 | H1 | 109.0° | 109.5° |
| C6 | N1 | H16 | 104.8° | 119.9° |
| N1 | C8 | C11 | 123.6° | 120.8° |
| N1 | C8 | N2 | 118.9° | 120.9° |
| C8 | N1 | H16 | 104.8° | 120.1° |
| C11 | C8 | N2 | 117.5° | 118.3° |
| C8 | C11 | C12 | 140.6° | 135.2° |
| C8 | C11 | C10 | 115.4° | 118.6° |
| C8 | N2 | C9 | 120.8° | 121.0° |
| C11 | C12 | C13 | 108.3° | 106.8° |
| C12 | C11 | C10 | 104.0° | 106.2° |
| C11 | C12 | H18 | 125.8° | 126.6° |
| C12 | C13 | N4 | 107.2° | 109.8° |
| C13 | C12 | H18 | 125.9° | 126.6° |
| C12 | C13 | H19 | 126.4° | 125.1° |
| C11 | C10 | N4 | 107.8° | 107.2° |
| C11 | C10 | N3 | 126.7° | 118.5° |
| N2 | C9 | N3 | 126.5° | 122.7° |
| N2 | C9 | H17 | 116.7° | 118.6° |
| C13 | N4 | C10 | 112.7° | 110.0° |
| N4 | C13 | H19 | 126.4° | 125.1° |
| C13 | N4 | H20 | 123.6° | 125.0° |
| N4 | C10 | N3 | 125.6° | 134.3° |
| C10 | N4 | H20 | 123.6° | 125.0° |
| C10 | N3 | C9 | 113.0° | 120.7° |
| N3 | C9 | H17 | 116.7° | 118.7° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H7 | C3 | H5 | 109.5° | 109.4° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H2 | C1 | H4 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.4° |
| H9 | C4 | H8 | 109.5° | 109.5° |
| H9 | C4 | H10 | 109.5° | 109.5° |
| H8 | C4 | H10 | 109.4° | 109.5° |
| H12 | C5 | H11 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C2 | C5 | C1 | 118.8° | 120.0° |
| C4 | C2 | C5 | C3 | 121.2° | 120.0° |
| C4 | C2 | C5 | C6 | 167.8° | 54.3° |
| C4 | C2 | C1 | C3 | 120.4° | 120.0° |
| C4 | C2 | C3 | H7 | 180.0° | 180.0° |
| C4 | C2 | C3 | H6 | 60.0° | 60.0° |
| C4 | C2 | C3 | H5 | 60.0° | 60.0° |
| C4 | C2 | C1 | H2 | 180.0° | 68.4° |
| C4 | C2 | C1 | H4 | 60.0° | 51.7° |
| C4 | C2 | C1 | H3 | 60.0° | 171.6° |
| C2 | C4 | H9 | H8 | 120.0° | 120.0° |
| C2 | C4 | H9 | H10 | 120.0° | 120.0° |
| C2 | C4 | H8 | H10 | 120.0° | 120.0° |
| C4 | C2 | C5 | H12 | 46.4° | 174.3° |
| C4 | C2 | C5 | H11 | 70.8° | 65.7° |
| C2 | C5 | C6 | H12 | 121.4° | 120.0° |
| C2 | C5 | C6 | H11 | 121.4° | 120.0° |
| C2 | C5 | C6 | C7 | 175.9° | 173.2° |
| C5 | C2 | C1 | C3 | 120.9° | 120.0° |
| C2 | C5 | C6 | N1 | 62.1° | 66.8° |
| C5 | C2 | C3 | H7 | 60.9° | 60.0° |
| C5 | C2 | C3 | H6 | 179.1° | 60.0° |
| C5 | C2 | C3 | H5 | 59.1° | 180.0° |
| C2 | C5 | C6 | H1 | 58.5° | 53.2° |
| C5 | C2 | C1 | H2 | 61.3° | 171.7° |
| C5 | C2 | C1 | H4 | 58.7° | 68.3° |
| C5 | C2 | C1 | H3 | 178.7° | 51.7° |
| C5 | C2 | C4 | H9 | 180.0° | 180.0° |
| C5 | C2 | C4 | H8 | 60.0° | 60.0° |
| C5 | C2 | C4 | H10 | 60.0° | 60.0° |
| C2 | C5 | H12 | H11 | 115.6° | 120.0° |
| C5 | C6 | C7 | O1 | 159.6° | 55.0° |
| C5 | C6 | C7 | N1 | 124.3° | 120.0° |
| C5 | C6 | C7 | H1 | 117.3° | 120.0° |
| C6 | C5 | C2 | C1 | 73.4° | 65.7° |
| C6 | C5 | C2 | C3 | 46.6° | 174.3° |
| C5 | C6 | N1 | H1 | 119.9° | 120.0° |
| C5 | C6 | N1 | C8 | 117.2° | 155.0° |
| C6 | C5 | H12 | H11 | 115.6° | 120.0° |
| C5 | C6 | C7 | H13 | 80.1° | 175.0° |
| C5 | C6 | C7 | H14 | 39.3° | 65.0° |
| C5 | C6 | N1 | H16 | 120.4° | 25.0° |
| O1 | C7 | C6 | H13 | 120.3° | 120.0° |
| O1 | C7 | C6 | H14 | 120.3° | 120.0° |
| O1 | C7 | C6 | N1 | 76.1° | 65.0° |
| O1 | C7 | C6 | H1 | 42.3° | 175.0° |
| O1 | C7 | H13 | H14 | 119.1° | 120.0° |
| C7 | C6 | N1 | H1 | 117.8° | 120.0° |
| C7 | C6 | N1 | C8 | 120.4° | 85.0° |
| C7 | C6 | C5 | H12 | 54.5° | 66.8° |
| C7 | C6 | C5 | H11 | 62.8° | 53.2° |
| C6 | C7 | H13 | H14 | 119.1° | 120.0° |
| C7 | C6 | N1 | H16 | 2.0° | 95.1° |
| C6 | C7 | O1 | H15 | 180.0° | 180.0° |
| C1 | C2 | C3 | H7 | 61.7° | 60.0° |
| C1 | C2 | C3 | H6 | 58.3° | 180.0° |
| C1 | C2 | C3 | H5 | 178.3° | 60.0° |
| C2 | C1 | H2 | H4 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H4 | H3 | 120.0° | 120.0° |
| C1 | C2 | C4 | H9 | 58.4° | 60.0° |
| C1 | C2 | C4 | H8 | 61.6° | 180.0° |
| C1 | C2 | C4 | H10 | 178.4° | 60.0° |
| C1 | C2 | C5 | H12 | 165.2° | 54.3° |
| C1 | C2 | C5 | H11 | 48.0° | 174.3° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C2 | C3 | H7 | H5 | 120.0° | 119.9° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2 | 59.7° | 51.7° |
| C3 | C2 | C1 | H4 | 179.6° | 171.7° |
| C3 | C2 | C1 | H3 | 60.3° | 68.4° |
| C3 | C2 | C4 | H9 | 59.9° | 60.0° |
| C3 | C2 | C4 | H8 | 179.9° | 60.0° |
| C3 | C2 | C4 | H10 | 60.1° | 180.0° |
| C3 | C2 | C5 | H12 | 74.8° | 65.7° |
| C3 | C2 | C5 | H11 | 168.0° | 54.3° |
| C6 | N1 | C8 | H16 | 122.4° | 180.0° |
| C6 | N1 | C8 | C11 | 175.2° | 180.0° |
| C6 | N1 | C8 | N2 | 5.0° | 0.0° |
| N1 | C6 | C5 | H12 | 176.6° | 53.2° |
| N1 | C6 | C5 | H11 | 59.3° | 173.2° |
| N1 | C6 | C7 | H13 | 44.2° | 55.0° |
| N1 | C6 | C7 | H14 | 163.6° | 175.0° |
| N1 | C8 | C11 | N2 | 179.7° | 180.0° |
| N1 | C8 | C11 | C12 | 0.2° | 0.0° |
| N1 | C8 | C11 | C10 | 179.7° | 180.0° |
| N1 | C8 | N2 | C9 | 179.9° | 180.0° |
| C8 | N1 | C6 | H1 | 2.6° | 35.0° |
| C8 | C11 | C12 | C10 | 179.5° | 179.9° |
| C8 | C11 | C12 | C13 | 179.8° | 180.0° |
| C11 | C8 | N2 | C9 | 0.1° | 0.0° |
| C8 | C11 | C10 | N4 | 179.7° | 180.0° |
| C8 | C11 | C10 | N3 | 0.4° | 0.0° |
| C8 | C11 | C12 | H18 | 0.2° | 0.0° |
| C11 | C8 | N1 | H16 | 62.4° | 0.0° |
| N2 | C8 | C11 | C12 | 179.5° | 180.0° |
| N2 | C8 | C11 | C10 | 0.0° | 0.0° |
| C8 | N2 | C9 | N3 | 0.0° | 0.0° |
| C8 | N2 | C9 | H17 | 180.0° | 180.0° |
| N2 | C8 | N1 | H16 | 117.4° | 180.0° |
| C11 | C12 | C13 | H18 | 180.0° | 180.0° |
| C11 | C12 | C13 | N4 | 0.4° | 0.0° |
| C12 | C11 | C10 | N4 | 0.1° | 0.0° |
| C12 | C11 | C10 | N3 | 179.9° | 180.0° |
| C11 | C12 | C13 | H19 | 179.6° | 179.9° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C12 | C13 | N4 | H19 | 180.0° | 179.9° |
| C12 | C13 | N4 | C10 | 0.4° | 0.0° |
| C12 | C13 | N4 | H20 | 179.6° | 180.0° |
| C11 | C10 | N4 | C13 | 0.2° | 0.0° |
| C11 | C10 | N4 | N3 | 179.9° | 180.0° |
| C11 | C10 | N3 | C9 | 0.5° | 0.0° |
| C10 | C11 | C12 | H18 | 179.7° | 180.0° |
| C11 | C10 | N4 | H20 | 179.8° | 180.0° |
| N2 | C9 | N3 | C10 | 0.3° | 0.0° |
| N2 | C9 | N3 | H17 | 180.0° | 180.0° |
| C13 | N4 | C10 | H20 | 180.0° | 180.0° |
| C13 | N4 | C10 | N3 | 179.7° | 180.0° |
| N4 | C13 | C12 | H18 | 179.6° | 180.0° |
| N4 | C10 | N3 | C9 | 179.6° | 180.0° |
| C10 | N4 | C13 | H19 | 179.6° | 179.9° |
| C10 | N3 | C9 | H17 | 179.7° | 179.9° |
| N3 | C10 | N4 | H20 | 0.4° | 0.0° |
| H7 | C3 | H6 | H5 | 120.0° | 120.0° |
| H1 | C6 | C5 | H12 | 62.9° | 173.2° |
| H1 | C6 | C5 | H11 | 179.8° | 66.8° |
| H1 | C6 | C7 | H13 | 162.6° | 65.0° |
| H1 | C6 | C7 | H14 | 78.0° | 55.0° |
| H1 | C6 | N1 | H16 | 119.8° | 144.9° |
| H18 | C12 | C13 | H19 | 0.4° | 0.0° |
| H2 | C1 | H4 | H3 | 120.0° | 120.0° |
| H19 | C13 | N4 | H20 | 0.5° | 0.1° |
| H9 | C4 | H8 | H10 | 120.0° | 120.0° |
| H13 | C7 | O1 | H15 | 59.7° | 60.0° |
| H14 | C7 | O1 | H15 | 59.7° | 60.0° |
