A1AH1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.22Å | 1.23Å | |
| C | C1 | sing | 1.40Å | 1.44Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | |
| N | C2 | sing | 1.38Å | 1.36Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.55Å | 1.52Å | |
| C4 | C5 | sing | 1.55Å | 1.55Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C8 | C5 | sing | 1.51Å | 1.53Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C14 | sing | 1.54Å | 1.54Å | |
| C14 | N | sing | 1.47Å | 1.46Å | |
| C2 | C15 | sing | 1.41Å | 1.41Å | |
| C15 | C16 | doub | 1.35Å | 1.36Å | |
| C17 | C16 | sing | 1.51Å | 1.49Å | |
| C16 | N1 | sing | 1.36Å | 1.38Å | |
| N1 | C | sing | 1.35Å | 1.40Å | |
| C18 | N1 | sing | 1.46Å | 1.47Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 125.2° | 119.9° |
| O | C | N1 | 119.4° | 119.9° |
| C | C1 | C2 | 122.8° | 119.1° |
| C1 | C | N1 | 115.4° | 120.2° |
| C | C1 | H | 118.6° | 120.4° |
| C1 | C2 | N | 122.8° | 120.6° |
| C1 | C2 | C15 | 117.5° | 118.9° |
| C2 | C1 | H | 118.6° | 120.4° |
| C2 | N | C3 | 124.7° | 125.6° |
| C2 | N | C14 | 123.5° | 125.6° |
| N | C2 | C15 | 119.7° | 120.6° |
| N | C3 | C4 | 103.5° | 104.8° |
| C3 | N | C14 | 111.8° | 108.7° |
| N | C3 | H2 | 110.9° | 110.3° |
| N | C3 | H1 | 110.9° | 110.5° |
| C3 | C4 | C5 | 104.4° | 101.6° |
| C4 | C3 | H2 | 111.0° | 110.4° |
| C4 | C3 | H1 | 110.9° | 110.4° |
| C3 | C4 | H4 | 110.7° | 111.0° |
| C3 | C4 | H3 | 110.7° | 111.0° |
| C4 | C5 | C6 | 111.5° | 110.7° |
| C4 | C5 | C8 | 113.1° | 110.7° |
| C4 | C5 | C14 | 101.1° | 103.0° |
| C5 | C4 | H4 | 110.7° | 111.0° |
| C5 | C4 | H3 | 110.7° | 111.0° |
| C5 | C6 | C7 | 115.9° | 109.5° |
| C6 | C5 | C8 | 108.1° | 110.8° |
| C6 | C5 | C14 | 110.9° | 110.7° |
| C5 | C6 | H5 | 107.9° | 109.5° |
| C5 | C6 | H6 | 107.9° | 109.5° |
| C7 | C6 | H5 | 107.8° | 109.5° |
| C7 | C6 | H6 | 107.8° | 109.4° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H9 | 109.5° | 109.5° |
| C6 | C7 | H8 | 109.5° | 109.5° |
| C5 | C8 | C9 | 121.0° | 120.0° |
| C5 | C8 | C13 | 120.6° | 120.0° |
| C8 | C5 | C14 | 112.1° | 110.7° |
| C8 | C9 | C10 | 120.7° | 120.0° |
| C9 | C8 | C13 | 118.4° | 120.0° |
| C8 | C9 | H10 | 119.6° | 120.0° |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C10 | C9 | H10 | 119.6° | 120.0° |
| C9 | C10 | H11 | 119.9° | 120.0° |
| C10 | C11 | C12 | 119.5° | 120.0° |
| C11 | C10 | H11 | 119.8° | 119.9° |
| C10 | C11 | H12 | 120.3° | 120.1° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C12 | C11 | H12 | 120.2° | 119.9° |
| C11 | C12 | H13 | 119.8° | 120.0° |
| C12 | C13 | C8 | 120.8° | 120.0° |
| C13 | C12 | H13 | 119.9° | 120.0° |
| C12 | C13 | H14 | 119.6° | 120.0° |
| C8 | C13 | H14 | 119.6° | 120.0° |
| C5 | C14 | N | 104.5° | 107.2° |
| C5 | C14 | H15 | 110.7° | 109.9° |
| C5 | C14 | H16 | 110.7° | 109.9° |
| N | C14 | H15 | 110.7° | 109.8° |
| N | C14 | H16 | 110.7° | 109.8° |
| C2 | C15 | C16 | 121.6° | 119.8° |
| C2 | C15 | H17 | 119.2° | 120.1° |
| C15 | C16 | C17 | 122.1° | 119.5° |
| C15 | C16 | N1 | 120.3° | 120.9° |
| C16 | C15 | H17 | 119.2° | 120.1° |
| C17 | C16 | N1 | 117.6° | 119.5° |
| C16 | C17 | H19 | 109.5° | 109.4° |
| C16 | C17 | H18 | 109.5° | 109.5° |
| C16 | C17 | H20 | 109.5° | 109.4° |
| C16 | N1 | C | 122.5° | 121.1° |
| C16 | N1 | C18 | 119.4° | 119.4° |
| C | N1 | C18 | 118.2° | 119.5° |
| N1 | C18 | H22 | 109.5° | 109.4° |
| N1 | C18 | H23 | 109.5° | 109.5° |
| N1 | C18 | H21 | 109.4° | 109.5° |
| H2 | C3 | H1 | 109.5° | 110.3° |
| H4 | C4 | H3 | 109.5° | 110.8° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C7 | H9 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.4° |
| H9 | C7 | H8 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.4° | 110.1° |
| H19 | C17 | H18 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.4° | 109.5° |
| H18 | C17 | H20 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.4° | 109.5° |
| H22 | C18 | H21 | 109.5° | 109.5° |
| H23 | C18 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | N1 | 179.2° | 179.9° |
| O | C | C1 | C2 | 179.0° | 180.0° |
| O | C | N1 | C16 | 178.8° | 179.5° |
| O | C | N1 | C18 | 2.0° | 0.2° |
| O | C | C1 | H | 1.0° | 0.3° |
| C | C1 | C2 | H | 180.0° | 179.7° |
| C | C1 | C2 | N | 178.8° | 179.7° |
| C | C1 | C2 | C15 | 0.0° | 0.2° |
| C1 | C | N1 | C16 | 0.5° | 0.4° |
| C1 | C | N1 | C18 | 178.7° | 179.7° |
| C1 | C2 | N | C15 | 178.7° | 180.0° |
| C1 | C2 | N | C3 | 171.2° | 180.0° |
| C1 | C2 | N | C14 | 9.0° | 0.0° |
| C1 | C2 | C15 | C16 | 0.0° | 0.0° |
| C2 | C1 | C | N1 | 0.2° | 0.0° |
| C1 | C2 | C15 | H17 | 180.0° | 180.0° |
| C2 | N | C3 | C14 | 179.8° | 180.0° |
| C2 | N | C3 | C4 | 170.9° | 155.9° |
| C2 | N | C14 | C5 | 164.8° | 179.0° |
| N | C2 | C15 | C16 | 178.8° | 180.0° |
| N | C2 | C1 | H | 1.2° | 0.0° |
| C2 | N | C3 | H2 | 70.0° | 85.2° |
| C2 | N | C3 | H1 | 51.9° | 37.0° |
| C2 | N | C14 | H15 | 45.5° | 59.6° |
| C2 | N | C14 | H16 | 76.0° | 61.6° |
| N | C2 | C15 | H17 | 1.2° | 0.0° |
| N | C3 | C4 | H2 | 119.0° | 118.8° |
| N | C3 | C4 | H1 | 119.0° | 118.9° |
| N | C3 | C4 | C5 | 29.7° | 37.0° |
| C3 | N | C14 | C5 | 15.0° | 1.0° |
| C3 | N | C2 | C15 | 10.1° | 0.0° |
| N | C3 | H2 | H1 | 122.8° | 122.3° |
| N | C3 | C4 | H4 | 148.9° | 81.1° |
| N | C3 | C4 | H3 | 89.5° | 155.1° |
| C3 | N | C14 | H15 | 134.2° | 120.4° |
| C3 | N | C14 | H16 | 104.2° | 118.4° |
| C3 | C4 | C5 | H4 | 119.2° | 118.1° |
| C3 | C4 | C5 | H3 | 119.2° | 118.1° |
| C3 | C4 | C5 | C6 | 156.2° | 82.8° |
| C3 | C4 | C5 | C8 | 81.7° | 153.9° |
| C3 | C4 | C5 | C14 | 38.3° | 35.5° |
| C4 | C3 | N | C14 | 9.3° | 24.1° |
| C4 | C3 | H2 | H1 | 122.8° | 122.3° |
| C3 | C4 | H4 | H3 | 122.4° | 123.9° |
| C4 | C5 | C6 | C8 | 124.9° | 123.3° |
| C4 | C5 | C6 | C14 | 111.8° | 113.6° |
| C4 | C5 | C6 | C7 | 55.5° | 64.3° |
| C4 | C5 | C8 | C14 | 113.5° | 113.5° |
| C4 | C5 | C8 | C9 | 166.2° | 5.9° |
| C4 | C5 | C8 | C13 | 13.6° | 173.6° |
| C4 | C5 | C14 | N | 32.2° | 22.2° |
| C5 | C4 | C3 | H2 | 89.3° | 81.8° |
| C5 | C4 | C3 | H1 | 148.8° | 156.0° |
| C5 | C4 | H4 | H3 | 122.3° | 123.9° |
| C4 | C5 | C6 | H5 | 176.4° | 55.7° |
| C4 | C5 | C6 | H6 | 65.5° | 175.7° |
| C4 | C5 | C14 | H15 | 151.4° | 97.1° |
| C4 | C5 | C14 | H16 | 87.0° | 141.6° |
| C5 | C6 | C7 | H5 | 120.9° | 120.0° |
| C5 | C6 | C7 | H6 | 120.9° | 120.0° |
| C6 | C5 | C8 | C14 | 122.6° | 123.2° |
| C6 | C5 | C8 | C9 | 69.9° | 117.4° |
| C6 | C5 | C8 | C13 | 110.4° | 63.1° |
| C6 | C5 | C14 | N | 150.5° | 96.2° |
| C6 | C5 | C4 | H4 | 84.6° | 159.0° |
| C6 | C5 | C4 | H3 | 37.0° | 35.2° |
| C5 | C6 | H5 | H6 | 117.1° | 120.0° |
| C5 | C6 | C7 | H7 | 180.0° | 174.9° |
| C5 | C6 | C7 | H9 | 60.0° | 54.9° |
| C5 | C6 | C7 | H8 | 60.0° | 65.1° |
| C6 | C5 | C14 | H15 | 90.2° | 144.5° |
| C6 | C5 | C14 | H16 | 31.3° | 23.2° |
| C7 | C6 | C5 | C8 | 179.7° | 58.9° |
| C7 | C6 | C5 | C14 | 56.4° | 177.9° |
| C7 | C6 | H5 | H6 | 117.1° | 120.0° |
| C6 | C7 | H7 | H9 | 120.0° | 120.0° |
| C6 | C7 | H7 | H8 | 120.0° | 120.0° |
| C6 | C7 | H9 | H8 | 120.0° | 120.1° |
| C5 | C8 | C9 | C13 | 179.8° | 179.5° |
| C5 | C8 | C9 | C10 | 179.6° | 180.0° |
| C5 | C8 | C13 | C12 | 179.8° | 180.0° |
| C8 | C5 | C14 | N | 88.5° | 140.6° |
| C8 | C5 | C4 | H4 | 37.5° | 35.7° |
| C8 | C5 | C4 | H3 | 159.1° | 88.0° |
| C8 | C5 | C6 | H5 | 58.7° | 178.9° |
| C8 | C5 | C6 | H6 | 59.4° | 61.0° |
| C5 | C8 | C9 | H10 | 0.4° | 0.3° |
| C5 | C8 | C13 | H14 | 0.3° | 0.3° |
| C8 | C5 | C14 | H15 | 30.7° | 21.3° |
| C8 | C5 | C14 | H16 | 152.3° | 100.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.2° | 0.3° |
| C9 | C8 | C13 | C12 | 0.0° | 0.6° |
| C9 | C8 | C5 | C14 | 52.7° | 119.4° |
| C8 | C9 | C10 | H11 | 179.8° | 179.8° |
| C9 | C8 | C13 | H14 | 180.0° | 179.7° |
| C9 | C10 | C11 | H11 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.1° |
| C10 | C9 | C8 | C13 | 0.2° | 0.6° |
| C9 | C10 | C11 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.1° |
| C11 | C10 | C9 | H10 | 179.8° | 180.0° |
| C10 | C11 | C12 | H13 | 179.8° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C11 | C12 | C13 | C8 | 0.1° | 0.4° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | H14 | 179.9° | 180.0° |
| C12 | C13 | C8 | H14 | 180.0° | 179.7° |
| C13 | C12 | C11 | H12 | 179.9° | 179.9° |
| C13 | C8 | C5 | C14 | 127.1° | 60.1° |
| C13 | C8 | C9 | H10 | 179.8° | 179.7° |
| C8 | C13 | C12 | H13 | 179.9° | 179.8° |
| C5 | C14 | N | H15 | 119.2° | 119.4° |
| C5 | C14 | N | H16 | 119.2° | 119.4° |
| C14 | C5 | C4 | H4 | 157.5° | 82.6° |
| C14 | C5 | C4 | H3 | 80.9° | 153.6° |
| C14 | C5 | C6 | H5 | 64.5° | 57.9° |
| C14 | C5 | C6 | H6 | 177.3° | 62.1° |
| C5 | C14 | H15 | H16 | 122.3° | 121.2° |
| C14 | N | C2 | C15 | 169.7° | 180.0° |
| C14 | N | C3 | H2 | 109.8° | 94.8° |
| C14 | N | C3 | H1 | 128.3° | 143.0° |
| N | C14 | H15 | H16 | 122.3° | 121.1° |
| C2 | C15 | C16 | H17 | 180.0° | 180.0° |
| C2 | C15 | C16 | C17 | 179.0° | 180.0° |
| C2 | C15 | C16 | N1 | 0.2° | 0.5° |
| C15 | C2 | C1 | H | 180.0° | 180.0° |
| C15 | C16 | C17 | N1 | 179.3° | 179.5° |
| C15 | C16 | N1 | C | 0.5° | 0.7° |
| C15 | C16 | N1 | C18 | 178.7° | 180.0° |
| C15 | C16 | C17 | H19 | 180.0° | 0.0° |
| C15 | C16 | C17 | H18 | 60.0° | 120.0° |
| C15 | C16 | C17 | H20 | 60.0° | 120.0° |
| C17 | C16 | N1 | C | 178.8° | 179.8° |
| C17 | C16 | N1 | C18 | 2.0° | 0.5° |
| C17 | C16 | C15 | H17 | 1.0° | 0.0° |
| C16 | C17 | H19 | H18 | 120.0° | 120.0° |
| C16 | C17 | H19 | H20 | 120.0° | 119.9° |
| C16 | C17 | H18 | H20 | 120.0° | 120.0° |
| C16 | N1 | C | C18 | 179.2° | 179.3° |
| N1 | C16 | C15 | H17 | 179.7° | 179.5° |
| N1 | C16 | C17 | H19 | 0.7° | 179.5° |
| N1 | C16 | C17 | H18 | 120.7° | 59.5° |
| N1 | C16 | C17 | H20 | 119.3° | 60.5° |
| C16 | N1 | C18 | H22 | 180.0° | 90.0° |
| C16 | N1 | C18 | H23 | 60.0° | 150.0° |
| C16 | N1 | C18 | H21 | 60.0° | 30.0° |
| N1 | C | C1 | H | 179.8° | 179.8° |
| C | N1 | C18 | H22 | 0.8° | 90.7° |
| C | N1 | C18 | H23 | 119.2° | 29.3° |
| C | N1 | C18 | H21 | 120.8° | 149.3° |
| N1 | C18 | H22 | H23 | 120.0° | 120.0° |
| N1 | C18 | H22 | H21 | 120.0° | 120.0° |
| N1 | C18 | H23 | H21 | 120.0° | 120.0° |
| H2 | C3 | C4 | H4 | 29.9° | 160.1° |
| H2 | C3 | C4 | H3 | 151.5° | 36.3° |
| H1 | C3 | C4 | H4 | 92.1° | 37.8° |
| H1 | C3 | C4 | H3 | 29.6° | 85.9° |
| H5 | C6 | C7 | H7 | 59.0° | 65.1° |
| H5 | C6 | C7 | H9 | 179.1° | 174.9° |
| H5 | C6 | C7 | H8 | 60.9° | 54.9° |
| H6 | C6 | C7 | H7 | 59.1° | 54.9° |
| H6 | C6 | C7 | H9 | 60.9° | 65.1° |
| H6 | C6 | C7 | H8 | 179.1° | 174.9° |
| H7 | C7 | H9 | H8 | 120.0° | 119.9° |
| H10 | C9 | C10 | H11 | 0.2° | 0.1° |
| H11 | C10 | C11 | H12 | 0.0° | 0.0° |
| H12 | C11 | C12 | H13 | 0.1° | 0.1° |
| H13 | C12 | C13 | H14 | 0.1° | 0.1° |
| H19 | C17 | H18 | H20 | 120.0° | 120.1° |
| H22 | C18 | H23 | H21 | 120.0° | 120.0° |
