A1A9M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.55Å | 1.52Å | |
| C6 | C7 | sing | 1.55Å | 1.51Å | |
| C5 | C4 | sing | 1.54Å | 1.56Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.58Å | |
| C3 | O1 | sing | 1.43Å | 1.43Å | |
| C7 | N1 | sing | 1.48Å | 1.47Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C8 | sing | 1.38Å | 1.36Å | |
| C8 | N2 | doub | 1.33Å | 1.37Å | Aromatic |
| C8 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.44Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.38Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C9 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 104.4° | 101.6° |
| C6 | C5 | C4 | 105.6° | 103.1° |
| C5 | C6 | H11 | 110.7° | 111.0° |
| C5 | C6 | H12 | 110.7° | 111.0° |
| C6 | C5 | H9 | 110.4° | 110.7° |
| C6 | C5 | H10 | 110.4° | 110.7° |
| C6 | C7 | N1 | 106.2° | 104.8° |
| C7 | C6 | H11 | 110.7° | 111.0° |
| C7 | C6 | H12 | 110.7° | 110.9° |
| C6 | C7 | H14 | 110.3° | 110.3° |
| C6 | C7 | H13 | 110.3° | 110.4° |
| C5 | C4 | C3 | 108.6° | 109.9° |
| C5 | C4 | N1 | 103.0° | 107.2° |
| C5 | C4 | H2 | 110.1° | 110.1° |
| C4 | C5 | H9 | 110.5° | 110.7° |
| C4 | C5 | H10 | 110.4° | 110.7° |
| C1 | C2 | C3 | 111.3° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.0° | 109.5° |
| C1 | C2 | H7 | 109.0° | 109.5° |
| C2 | C3 | C4 | 112.1° | 109.5° |
| C2 | C3 | O1 | 108.4° | 109.4° |
| C2 | C3 | H1 | 108.4° | 109.5° |
| C3 | C2 | H6 | 109.0° | 109.5° |
| C3 | C2 | H7 | 109.0° | 109.5° |
| C4 | C3 | O1 | 110.0° | 109.5° |
| C3 | C4 | N1 | 113.7° | 109.9° |
| C4 | C3 | H1 | 107.9° | 109.4° |
| C3 | C4 | H2 | 109.8° | 109.9° |
| O1 | C3 | H1 | 109.9° | 109.5° |
| C3 | O1 | H8 | 109.5° | 114.0° |
| C7 | N1 | C4 | 111.8° | 108.6° |
| C7 | N1 | C8 | 122.7° | 111.0° |
| N1 | C7 | H14 | 110.3° | 110.3° |
| N1 | C7 | H13 | 110.3° | 110.4° |
| C4 | N1 | C8 | 123.5° | 111.0° |
| N1 | C4 | H2 | 111.3° | 109.8° |
| N1 | C8 | N2 | 115.8° | 120.9° |
| N1 | C8 | C11 | 124.7° | 120.9° |
| N2 | C8 | C11 | 119.5° | 118.3° |
| C8 | N2 | C9 | 118.7° | 121.1° |
| C8 | C11 | C12 | 140.9° | 135.1° |
| C8 | C11 | C10 | 114.3° | 118.7° |
| C11 | C12 | C13 | 108.4° | 106.8° |
| C12 | C11 | C10 | 104.8° | 106.2° |
| C11 | C12 | H16 | 125.8° | 126.6° |
| C12 | C13 | N4 | 109.6° | 109.8° |
| C13 | C12 | H16 | 125.8° | 126.6° |
| C12 | C13 | H17 | 125.2° | 125.1° |
| N2 | C9 | N3 | 127.6° | 122.7° |
| N2 | C9 | H15 | 116.2° | 118.6° |
| C11 | C10 | N4 | 110.8° | 107.1° |
| C11 | C10 | N3 | 127.2° | 118.6° |
| C13 | N4 | C10 | 106.4° | 110.0° |
| N4 | C13 | H17 | 125.2° | 125.1° |
| C13 | N4 | H18 | 126.8° | 124.9° |
| C9 | N3 | C10 | 112.8° | 120.7° |
| N3 | C9 | H15 | 116.2° | 118.6° |
| N4 | C10 | N3 | 122.0° | 134.3° |
| C10 | N4 | H18 | 126.8° | 125.0° |
| H11 | C6 | H12 | 109.5° | 110.9° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H5 | C1 | H3 | 109.4° | 109.4° |
| H6 | C2 | H7 | 109.4° | 109.4° |
| H9 | C5 | H10 | 109.5° | 110.8° |
| H14 | C7 | H13 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H11 | 119.2° | 118.1° |
| C5 | C6 | C7 | H12 | 119.2° | 118.1° |
| C6 | C5 | C4 | H9 | 119.4° | 118.4° |
| C6 | C5 | C4 | H10 | 119.4° | 118.4° |
| C6 | C5 | C4 | C3 | 97.0° | 97.1° |
| C5 | C6 | C7 | N1 | 25.3° | 37.0° |
| C6 | C5 | C4 | N1 | 23.9° | 22.3° |
| C5 | C6 | H11 | H12 | 122.3° | 123.9° |
| C6 | C5 | C4 | H2 | 142.8° | 141.7° |
| C6 | C5 | H9 | H10 | 121.8° | 123.2° |
| C5 | C6 | C7 | H14 | 94.2° | 81.8° |
| C5 | C6 | C7 | H13 | 144.8° | 155.9° |
| C7 | C6 | C5 | C4 | 30.5° | 35.6° |
| C6 | C7 | N1 | H14 | 119.5° | 118.8° |
| C6 | C7 | N1 | H13 | 119.5° | 118.9° |
| C6 | C7 | N1 | C4 | 10.5° | 24.0° |
| C6 | C7 | N1 | C8 | 174.8° | 146.4° |
| C7 | C6 | H11 | H12 | 122.4° | 123.8° |
| C7 | C6 | C5 | H9 | 149.9° | 154.0° |
| C7 | C6 | C5 | H10 | 88.8° | 82.8° |
| C6 | C7 | H14 | H13 | 121.5° | 122.3° |
| C5 | C4 | C3 | C2 | 66.2° | 172.7° |
| C5 | C4 | C3 | N1 | 114.1° | 117.7° |
| C5 | C4 | C3 | H2 | 120.5° | 121.3° |
| C5 | C4 | C3 | O1 | 173.0° | 52.7° |
| C5 | C4 | N1 | C7 | 8.4° | 1.0° |
| C5 | C4 | N1 | H2 | 118.0° | 119.6° |
| C5 | C4 | N1 | C8 | 155.8° | 123.3° |
| C5 | C4 | C3 | H1 | 53.1° | 67.3° |
| C4 | C5 | C6 | H11 | 149.7° | 153.7° |
| C4 | C5 | C6 | H12 | 88.6° | 82.4° |
| C4 | C5 | H9 | H10 | 121.8° | 123.1° |
| C1 | C2 | C3 | H6 | 120.3° | 120.0° |
| C1 | C2 | C3 | H7 | 120.3° | 120.0° |
| C1 | C2 | C3 | C4 | 175.2° | 175.0° |
| C1 | C2 | C3 | O1 | 63.1° | 65.0° |
| C1 | C2 | C3 | H1 | 56.2° | 55.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H3 | 120.0° | 120.0° |
| C2 | C1 | H5 | H3 | 120.0° | 120.0° |
| C1 | C2 | H6 | H7 | 119.2° | 120.0° |
| C2 | C3 | C4 | O1 | 120.7° | 120.0° |
| C2 | C3 | C4 | H1 | 119.3° | 120.0° |
| C2 | C3 | O1 | H1 | 118.4° | 120.0° |
| C2 | C3 | C4 | N1 | 179.7° | 55.0° |
| C3 | C2 | C1 | H4 | 180.0° | 60.0° |
| C3 | C2 | C1 | H5 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H6 | H7 | 119.2° | 120.0° |
| C2 | C3 | C4 | H2 | 54.2° | 66.0° |
| C2 | C3 | O1 | H8 | 180.0° | 60.0° |
| C4 | C3 | O1 | H1 | 118.7° | 120.0° |
| C3 | C4 | N1 | C7 | 108.9° | 120.3° |
| C3 | C4 | N1 | H2 | 124.7° | 121.1° |
| C3 | C4 | N1 | C8 | 86.9° | 117.3° |
| C4 | C3 | C2 | H6 | 64.5° | 55.0° |
| C4 | C3 | C2 | H7 | 55.0° | 65.0° |
| C3 | C4 | C5 | H9 | 22.4° | 21.3° |
| C3 | C4 | C5 | H10 | 143.7° | 144.5° |
| C4 | C3 | O1 | H8 | 57.1° | 60.0° |
| O1 | C3 | C4 | N1 | 59.0° | 65.0° |
| O1 | C3 | C2 | H6 | 57.2° | 175.0° |
| O1 | C3 | C2 | H7 | 176.6° | 55.0° |
| O1 | C3 | C4 | H2 | 66.5° | 174.0° |
| C7 | N1 | C4 | C8 | 164.1° | 122.3° |
| C7 | N1 | C8 | N2 | 175.8° | 120.8° |
| C7 | N1 | C8 | C11 | 4.5° | 59.0° |
| N1 | C7 | C6 | H11 | 144.5° | 155.1° |
| N1 | C7 | C6 | H12 | 93.9° | 81.1° |
| C7 | N1 | C4 | H2 | 126.4° | 118.6° |
| N1 | C7 | H14 | H13 | 121.5° | 122.4° |
| C4 | N1 | C8 | N2 | 21.8° | 0.1° |
| C4 | N1 | C8 | C11 | 158.0° | 179.9° |
| N1 | C4 | C3 | H1 | 61.0° | 175.0° |
| N1 | C4 | C5 | H9 | 143.3° | 140.7° |
| N1 | C4 | C5 | H10 | 95.4° | 96.1° |
| C4 | N1 | C7 | H14 | 109.0° | 94.7° |
| C4 | N1 | C7 | H13 | 130.0° | 142.9° |
| N1 | C8 | N2 | C11 | 179.7° | 179.9° |
| N1 | C8 | C11 | C12 | 0.8° | 0.1° |
| N1 | C8 | N2 | C9 | 179.6° | 179.9° |
| N1 | C8 | C11 | C10 | 179.9° | 180.0° |
| C8 | N1 | C4 | H2 | 37.8° | 3.7° |
| C8 | N1 | C7 | H14 | 55.3° | 27.6° |
| C8 | N1 | C7 | H13 | 65.7° | 94.7° |
| N2 | C8 | C11 | C12 | 179.0° | 180.0° |
| N2 | C8 | C11 | C10 | 0.4° | 0.1° |
| C8 | N2 | C9 | N3 | 0.5° | 0.0° |
| C8 | N2 | C9 | H15 | 179.5° | 180.0° |
| C8 | C11 | C12 | C10 | 179.4° | 179.9° |
| C8 | C11 | C12 | C13 | 179.5° | 179.9° |
| C11 | C8 | N2 | C9 | 0.6° | 0.0° |
| C8 | C11 | C10 | N4 | 179.7° | 179.9° |
| C8 | C11 | C10 | N3 | 0.0° | 0.1° |
| C8 | C11 | C12 | H16 | 0.5° | 0.1° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | N4 | 0.1° | 0.0° |
| C12 | C11 | C10 | N4 | 0.1° | 0.0° |
| C12 | C11 | C10 | N3 | 179.5° | 180.0° |
| C11 | C12 | C13 | H17 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C13 | N4 | H17 | 180.0° | 179.9° |
| C12 | C13 | N4 | C10 | 0.0° | 0.0° |
| C12 | C13 | N4 | H18 | 180.0° | 180.0° |
| N2 | C9 | N3 | H15 | 180.0° | 180.0° |
| N2 | C9 | N3 | C10 | 0.2° | 0.0° |
| C11 | C10 | N4 | C13 | 0.1° | 0.0° |
| C11 | C10 | N3 | C9 | 0.1° | 0.0° |
| C11 | C10 | N4 | N3 | 179.7° | 180.0° |
| C10 | C11 | C12 | H16 | 179.9° | 180.0° |
| C11 | C10 | N4 | H18 | 179.9° | 179.9° |
| C13 | N4 | C10 | H18 | 180.0° | 179.9° |
| C13 | N4 | C10 | N3 | 179.6° | 180.0° |
| N4 | C13 | C12 | H16 | 179.9° | 180.0° |
| C9 | N3 | C10 | N4 | 179.5° | 180.0° |
| C10 | N4 | C13 | H17 | 180.0° | 180.0° |
| C10 | N3 | C9 | H15 | 179.9° | 180.0° |
| N3 | C10 | N4 | H18 | 0.4° | 0.0° |
| H1 | C3 | C2 | H6 | 176.5° | 65.0° |
| H1 | C3 | C2 | H7 | 64.1° | 175.0° |
| H1 | C3 | C4 | H2 | 173.6° | 54.0° |
| H1 | C3 | O1 | H8 | 61.6° | 180.0° |
| H11 | C6 | C5 | H9 | 90.9° | 87.9° |
| H11 | C6 | C5 | H10 | 30.4° | 35.3° |
| H11 | C6 | C7 | H14 | 25.0° | 36.3° |
| H11 | C6 | C7 | H13 | 96.0° | 86.0° |
| H12 | C6 | C5 | H9 | 30.8° | 35.9° |
| H12 | C6 | C5 | H10 | 152.0° | 159.2° |
| H12 | C6 | C7 | H14 | 146.7° | 160.1° |
| H12 | C6 | C7 | H13 | 25.6° | 37.9° |
| H16 | C12 | C13 | H17 | 0.1° | 0.0° |
| H4 | C1 | H5 | H3 | 120.0° | 120.0° |
| H4 | C1 | C2 | H6 | 59.7° | 179.9° |
| H4 | C1 | C2 | H7 | 59.7° | 60.0° |
| H5 | C1 | C2 | H6 | 60.3° | 60.0° |
| H5 | C1 | C2 | H7 | 179.7° | 180.0° |
| H3 | C1 | C2 | H6 | 179.7° | 59.9° |
| H3 | C1 | C2 | H7 | 60.3° | 60.0° |
| H17 | C13 | N4 | H18 | 0.0° | 0.1° |
| H2 | C4 | C5 | H9 | 97.9° | 99.9° |
| H2 | C4 | C5 | H10 | 23.4° | 23.3° |
