A1A9A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.55Å | 1.54Å | |
| C10 | C11 | sing | 1.55Å | 1.55Å | |
| C9 | C8 | sing | 1.54Å | 1.59Å | |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C11 | N1 | sing | 1.48Å | 1.48Å | |
| C8 | C1 | sing | 1.53Å | 1.61Å | |
| C8 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | C12 | sing | 1.38Å | 1.39Å | |
| C12 | N2 | doub | 1.33Å | 1.37Å | Aromatic |
| C12 | C15 | sing | 1.40Å | 1.44Å | Aromatic |
| C16 | C15 | sing | 1.46Å | 1.46Å | Aromatic |
| C16 | C17 | doub | 1.34Å | 1.39Å | Aromatic |
| N2 | C13 | sing | 1.32Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.41Å | 1.43Å | Aromatic |
| C17 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C13 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C14 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 119.4° | 120.1° |
| C6 | C5 | C4 | 120.1° | 120.0° |
| C5 | C6 | H7 | 120.3° | 119.9° |
| C6 | C5 | H6 | 119.9° | 120.0° |
| C6 | C7 | C2 | 121.1° | 120.0° |
| C7 | C6 | H7 | 120.3° | 120.0° |
| C6 | C7 | H8 | 119.5° | 120.1° |
| C5 | C4 | C3 | 120.1° | 120.0° |
| C5 | C4 | H5 | 120.0° | 120.0° |
| C4 | C5 | H6 | 120.0° | 120.0° |
| C7 | C2 | C3 | 118.7° | 120.0° |
| C7 | C2 | C1 | 119.9° | 120.0° |
| C2 | C7 | H8 | 119.5° | 120.0° |
| C9 | C10 | C11 | 104.9° | 101.7° |
| C10 | C9 | C8 | 106.0° | 103.0° |
| C10 | C9 | H10 | 110.3° | 110.7° |
| C10 | C9 | H9 | 110.3° | 110.9° |
| C9 | C10 | H12 | 110.6° | 111.0° |
| C9 | C10 | H11 | 110.6° | 111.0° |
| C10 | C11 | N1 | 108.8° | 104.8° |
| C11 | C10 | H12 | 110.6° | 111.0° |
| C11 | C10 | H11 | 110.6° | 111.0° |
| C10 | C11 | H14 | 109.6° | 110.4° |
| C10 | C11 | H13 | 109.6° | 110.4° |
| C9 | C8 | C1 | 111.3° | 109.9° |
| C9 | C8 | N1 | 106.2° | 107.3° |
| C8 | C9 | H10 | 110.3° | 110.7° |
| C8 | C9 | H9 | 110.3° | 110.7° |
| C9 | C8 | H2 | 109.5° | 109.9° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C4 | C3 | H4 | 119.6° | 120.0° |
| C3 | C4 | H5 | 119.9° | 120.0° |
| C3 | C2 | C1 | 121.4° | 120.0° |
| C2 | C3 | H4 | 119.7° | 120.0° |
| C2 | C1 | O1 | 110.2° | 109.5° |
| C2 | C1 | C8 | 111.2° | 109.5° |
| C2 | C1 | H1 | 108.5° | 109.5° |
| O1 | C1 | C8 | 109.1° | 109.5° |
| O1 | C1 | H1 | 110.2° | 109.5° |
| C1 | O1 | H3 | 109.5° | 114.0° |
| C11 | N1 | C8 | 110.1° | 108.6° |
| C11 | N1 | C12 | 124.6° | 111.0° |
| N1 | C11 | H14 | 109.6° | 110.4° |
| N1 | C11 | H13 | 109.6° | 110.4° |
| C1 | C8 | N1 | 109.7° | 109.9° |
| C8 | C1 | H1 | 107.7° | 109.4° |
| C1 | C8 | H2 | 109.3° | 109.9° |
| C8 | N1 | C12 | 124.5° | 111.0° |
| N1 | C8 | H2 | 110.9° | 110.0° |
| N1 | C12 | N2 | 117.6° | 120.8° |
| N1 | C12 | C15 | 124.2° | 120.8° |
| N2 | C12 | C15 | 118.2° | 118.3° |
| C12 | N2 | C13 | 121.1° | 121.0° |
| C12 | C15 | C16 | 140.3° | 135.1° |
| C12 | C15 | C14 | 114.3° | 118.7° |
| C15 | C16 | C17 | 107.2° | 106.9° |
| C16 | C15 | C14 | 105.4° | 106.2° |
| C15 | C16 | H16 | 126.4° | 126.6° |
| C16 | C17 | N4 | 107.7° | 109.8° |
| C16 | C17 | H17 | 126.2° | 125.1° |
| C17 | C16 | H16 | 126.4° | 126.6° |
| N2 | C13 | N3 | 125.5° | 122.8° |
| N2 | C13 | H15 | 117.3° | 118.6° |
| C15 | C14 | N4 | 107.0° | 107.2° |
| C15 | C14 | N3 | 127.2° | 118.6° |
| C17 | N4 | C14 | 112.7° | 110.0° |
| N4 | C17 | H17 | 126.1° | 125.1° |
| C17 | N4 | H18 | 123.6° | 124.9° |
| C13 | N3 | C14 | 113.7° | 120.7° |
| N3 | C13 | H15 | 117.2° | 118.6° |
| N4 | C14 | N3 | 125.8° | 134.3° |
| C14 | N4 | H18 | 123.7° | 125.0° |
| H10 | C9 | H9 | 109.5° | 110.6° |
| H12 | C10 | H11 | 109.5° | 110.9° |
| H14 | C11 | H13 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H7 | 180.0° | 179.8° |
| C6 | C5 | C4 | H6 | 180.0° | 179.8° |
| C5 | C6 | C7 | C2 | 0.3° | 0.2° |
| C6 | C5 | C4 | C3 | 0.9° | 0.0° |
| C6 | C5 | C4 | H5 | 179.1° | 180.0° |
| C5 | C6 | C7 | H8 | 179.7° | 180.0° |
| C7 | C6 | C5 | C4 | 0.4° | 0.2° |
| C6 | C7 | C2 | H8 | 180.0° | 179.7° |
| C6 | C7 | C2 | C3 | 0.5° | 0.0° |
| C6 | C7 | C2 | C1 | 179.6° | 180.0° |
| C7 | C6 | C5 | H6 | 179.6° | 180.0° |
| C5 | C4 | C3 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.6° | 0.2° |
| C5 | C4 | C3 | H4 | 179.3° | 180.0° |
| C4 | C5 | C6 | H7 | 179.5° | 179.9° |
| C7 | C2 | C3 | C4 | 0.0° | 0.2° |
| C7 | C2 | C3 | C1 | 179.1° | 179.9° |
| C7 | C2 | C1 | O1 | 18.8° | 35.0° |
| C7 | C2 | C1 | C8 | 102.3° | 85.0° |
| C7 | C2 | C3 | H4 | 180.0° | 180.0° |
| C2 | C7 | C6 | H7 | 179.8° | 179.9° |
| C7 | C2 | C1 | H1 | 139.5° | 155.0° |
| C9 | C10 | C11 | H12 | 119.3° | 118.1° |
| C9 | C10 | C11 | H11 | 119.2° | 118.1° |
| C10 | C9 | C8 | H10 | 119.5° | 118.4° |
| C10 | C9 | C8 | H9 | 119.4° | 118.6° |
| C9 | C10 | C11 | N1 | 15.3° | 37.1° |
| C10 | C9 | C8 | C1 | 101.6° | 97.1° |
| C10 | C9 | C8 | N1 | 17.7° | 22.3° |
| C10 | C9 | H10 | H9 | 121.6° | 123.3° |
| C9 | C10 | H12 | H11 | 122.1° | 123.9° |
| C9 | C10 | C11 | H14 | 104.6° | 81.7° |
| C9 | C10 | C11 | H13 | 135.2° | 155.9° |
| C10 | C9 | C8 | H2 | 137.5° | 141.9° |
| C11 | C10 | C9 | C8 | 19.8° | 35.7° |
| C10 | C11 | N1 | H14 | 119.9° | 118.8° |
| C10 | C11 | N1 | H13 | 119.9° | 118.8° |
| C10 | C11 | N1 | C8 | 4.2° | 24.1° |
| C10 | C11 | N1 | C12 | 174.2° | 146.4° |
| C11 | C10 | C9 | H10 | 139.3° | 154.1° |
| C11 | C10 | C9 | H9 | 99.6° | 82.8° |
| C11 | C10 | H12 | H11 | 122.1° | 123.9° |
| C10 | C11 | H14 | H13 | 120.3° | 122.4° |
| C9 | C8 | C1 | C2 | 46.7° | 173.6° |
| C9 | C8 | C1 | O1 | 75.0° | 53.6° |
| C9 | C8 | N1 | C11 | 8.3° | 1.0° |
| C9 | C8 | C1 | N1 | 117.3° | 117.8° |
| C9 | C8 | C1 | H2 | 121.0° | 121.0° |
| C9 | C8 | N1 | H2 | 118.8° | 119.5° |
| C9 | C8 | N1 | C12 | 161.6° | 123.3° |
| C8 | C9 | H10 | H9 | 121.6° | 123.1° |
| C9 | C8 | C1 | H1 | 165.4° | 66.4° |
| C8 | C9 | C10 | H12 | 139.1° | 153.7° |
| C8 | C9 | C10 | H11 | 99.4° | 82.4° |
| C4 | C3 | C2 | H4 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 179.1° | 179.7° |
| C3 | C4 | C5 | H6 | 179.1° | 179.8° |
| C3 | C2 | C1 | O1 | 162.1° | 145.0° |
| C3 | C2 | C1 | C8 | 76.8° | 95.0° |
| C3 | C2 | C1 | H1 | 41.4° | 24.9° |
| C2 | C3 | C4 | H5 | 179.4° | 179.7° |
| C3 | C2 | C7 | H8 | 179.5° | 179.7° |
| C2 | C1 | O1 | C8 | 122.3° | 120.0° |
| C2 | C1 | O1 | H1 | 119.7° | 120.0° |
| C2 | C1 | C8 | H1 | 118.7° | 120.0° |
| C2 | C1 | C8 | N1 | 70.6° | 55.8° |
| C1 | C2 | C3 | H4 | 0.9° | 0.1° |
| C1 | C2 | C7 | H8 | 0.4° | 0.3° |
| C2 | C1 | C8 | H2 | 167.7° | 65.4° |
| C2 | C1 | O1 | H3 | 180.0° | 60.0° |
| O1 | C1 | C8 | H1 | 119.6° | 120.0° |
| O1 | C1 | C8 | N1 | 167.7° | 64.2° |
| O1 | C1 | C8 | H2 | 46.0° | 174.6° |
| C11 | N1 | C8 | C1 | 112.1° | 120.4° |
| C11 | N1 | C8 | C12 | 170.0° | 122.2° |
| C11 | N1 | C12 | N2 | 176.0° | 120.1° |
| C11 | N1 | C12 | C15 | 3.4° | 59.9° |
| N1 | C11 | C10 | H12 | 134.6° | 155.2° |
| N1 | C11 | C10 | H11 | 103.9° | 81.0° |
| N1 | C11 | H14 | H13 | 120.3° | 122.3° |
| C11 | N1 | C8 | H2 | 127.2° | 118.5° |
| C1 | C8 | N1 | H2 | 120.8° | 121.1° |
| C1 | C8 | N1 | C12 | 78.0° | 117.3° |
| C1 | C8 | C9 | H10 | 17.8° | 21.3° |
| C1 | C8 | C9 | H9 | 138.9° | 144.3° |
| C8 | C1 | O1 | H3 | 57.7° | 59.9° |
| C8 | N1 | C12 | N2 | 7.4° | 0.7° |
| C8 | N1 | C12 | C15 | 172.0° | 179.3° |
| N1 | C8 | C9 | H10 | 137.2° | 140.6° |
| N1 | C8 | C9 | H9 | 101.7° | 96.3° |
| N1 | C8 | C1 | H1 | 48.1° | 175.8° |
| C8 | N1 | C11 | H14 | 115.7° | 94.7° |
| C8 | N1 | C11 | H13 | 124.1° | 142.9° |
| N1 | C12 | N2 | C15 | 179.4° | 180.0° |
| N1 | C12 | C15 | C16 | 0.5° | 0.0° |
| N1 | C12 | N2 | C13 | 179.9° | 180.0° |
| N1 | C12 | C15 | C14 | 179.8° | 179.9° |
| C12 | N1 | C11 | H14 | 54.3° | 27.6° |
| C12 | N1 | C11 | H13 | 65.9° | 94.8° |
| C12 | N1 | C8 | H2 | 42.8° | 3.8° |
| N2 | C12 | C15 | C16 | 179.0° | 179.9° |
| N2 | C12 | C15 | C14 | 0.4° | 0.0° |
| C12 | N2 | C13 | N3 | 0.3° | 0.0° |
| C12 | N2 | C13 | H15 | 179.7° | 180.0° |
| C12 | C15 | C16 | C14 | 179.4° | 179.9° |
| C12 | C15 | C16 | C17 | 179.9° | 179.9° |
| C15 | C12 | N2 | C13 | 0.4° | 0.0° |
| C12 | C15 | C14 | N4 | 180.0° | 180.0° |
| C12 | C15 | C14 | N3 | 0.3° | 0.1° |
| C12 | C15 | C16 | H16 | 0.1° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | N4 | 0.8° | 0.0° |
| C16 | C15 | C14 | N4 | 0.4° | 0.0° |
| C16 | C15 | C14 | N3 | 179.3° | 180.0° |
| C15 | C16 | C17 | H17 | 179.2° | 180.0° |
| C17 | C16 | C15 | C14 | 0.7° | 0.0° |
| C16 | C17 | N4 | H17 | 180.0° | 180.0° |
| C16 | C17 | N4 | C14 | 0.5° | 0.0° |
| C16 | C17 | N4 | H18 | 179.5° | 179.9° |
| N2 | C13 | N3 | H15 | 180.0° | 179.9° |
| N2 | C13 | N3 | C14 | 0.2° | 0.1° |
| C15 | C14 | N4 | C17 | 0.0° | 0.0° |
| C15 | C14 | N3 | C13 | 0.1° | 0.2° |
| C15 | C14 | N4 | N3 | 179.7° | 179.9° |
| C14 | C15 | C16 | H16 | 179.3° | 180.0° |
| C15 | C14 | N4 | H18 | 180.0° | 179.9° |
| C17 | N4 | C14 | H18 | 180.0° | 179.9° |
| C17 | N4 | C14 | N3 | 179.8° | 179.9° |
| N4 | C17 | C16 | H16 | 179.2° | 180.0° |
| C13 | N3 | C14 | N4 | 179.8° | 179.9° |
| C14 | N4 | C17 | H17 | 179.5° | 179.9° |
| C14 | N3 | C13 | H15 | 179.8° | 179.9° |
| N3 | C14 | N4 | H18 | 0.2° | 0.0° |
| H4 | C3 | C4 | H5 | 0.6° | 0.1° |
| H7 | C6 | C5 | H6 | 0.5° | 0.2° |
| H7 | C6 | C7 | H8 | 0.2° | 0.2° |
| H10 | C9 | C10 | H12 | 101.4° | 87.9° |
| H10 | C9 | C10 | H11 | 20.1° | 36.0° |
| H10 | C9 | C8 | H2 | 103.0° | 99.8° |
| H9 | C9 | C10 | H12 | 19.7° | 35.2° |
| H9 | C9 | C10 | H11 | 141.1° | 159.1° |
| H9 | C9 | C8 | H2 | 18.0° | 23.3° |
| H17 | C17 | C16 | H16 | 0.8° | 0.0° |
| H17 | C17 | N4 | H18 | 0.5° | 0.1° |
| H1 | C1 | C8 | H2 | 73.6° | 54.6° |
| H1 | C1 | O1 | H3 | 60.3° | 179.9° |
| H12 | C10 | C11 | H14 | 14.7° | 36.4° |
| H12 | C10 | C11 | H13 | 105.5° | 86.0° |
| H11 | C10 | C11 | H14 | 136.1° | 160.2° |
| H11 | C10 | C11 | H13 | 16.0° | 37.8° |
| H5 | C4 | C5 | H6 | 0.9° | 0.3° |
