A1H3K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C13 | sing | 1.36Å | 1.37Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| O1 | C14 | sing | 1.36Å | 1.36Å | |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.33Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | N1 | sing | 1.46Å | 1.47Å | |
| C9 | C8 | sing | 1.46Å | 1.46Å | |
| N3 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C5 | sing | 1.33Å | 1.36Å | Aromatic |
| C8 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C5 | sing | 1.39Å | 1.38Å | |
| N1 | C2 | sing | 1.35Å | 1.38Å | |
| C5 | C6 | doub | 1.39Å | 1.36Å | Aromatic |
| N2 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C7 | sing | 1.47Å | 1.46Å | |
| O | C2 | doub | 1.22Å | 1.22Å | |
| C2 | N | sing | 1.34Å | 1.39Å | |
| C6 | C18 | sing | 1.41Å | 1.44Å | |
| N | C18 | sing | 1.35Å | 1.40Å | |
| N | C1 | sing | 1.46Å | 1.47Å | |
| C18 | O3 | doub | 1.22Å | 1.22Å | |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O2 | C13 | 117.4° | 117.0° |
| O2 | C17 | H20 | 109.5° | 109.5° |
| O2 | C17 | H21 | 109.5° | 109.5° |
| O2 | C17 | H22 | 109.4° | 109.5° |
| O2 | C13 | C12 | 124.9° | 120.0° |
| O2 | C13 | C14 | 114.8° | 120.0° |
| C12 | C13 | C14 | 120.3° | 120.1° |
| C13 | C12 | C11 | 120.5° | 119.8° |
| C13 | C12 | H8 | 119.7° | 120.1° |
| C13 | C14 | O1 | 120.6° | 119.9° |
| C13 | C14 | C15 | 119.3° | 120.2° |
| O1 | C14 | C15 | 120.1° | 119.9° |
| C14 | O1 | H14 | 109.5° | 114.0° |
| C12 | C11 | C16 | 118.7° | 119.9° |
| C12 | C11 | C10 | 119.3° | 120.1° |
| C11 | C12 | H8 | 119.7° | 120.1° |
| C14 | C15 | C16 | 120.3° | 120.2° |
| C14 | C15 | H18 | 119.9° | 119.9° |
| C16 | C11 | C10 | 121.9° | 120.0° |
| C11 | C16 | C15 | 120.9° | 119.9° |
| C11 | C16 | H19 | 119.5° | 120.0° |
| C11 | C10 | C9 | 127.9° | 120.0° |
| C11 | C10 | H9 | 116.1° | 120.0° |
| C16 | C15 | H18 | 119.9° | 119.9° |
| C15 | C16 | H19 | 119.5° | 120.0° |
| C10 | C9 | C8 | 122.6° | 120.0° |
| C9 | C10 | H9 | 116.0° | 120.0° |
| C10 | C9 | H10 | 118.7° | 120.0° |
| C4 | C3 | N1 | 111.0° | 109.5° |
| C3 | C4 | H1 | 109.5° | 109.5° |
| C3 | C4 | H2 | 109.5° | 109.5° |
| C3 | C4 | H3 | 109.4° | 109.5° |
| C4 | C3 | H4 | 109.1° | 109.5° |
| C4 | C3 | H5 | 109.1° | 109.5° |
| C3 | N1 | C5 | 118.8° | 120.0° |
| C3 | N1 | C2 | 117.9° | 120.0° |
| N1 | C3 | H4 | 109.1° | 109.5° |
| N1 | C3 | H5 | 109.1° | 109.4° |
| C9 | C8 | N3 | 124.7° | 125.4° |
| C9 | C8 | N2 | 123.1° | 125.4° |
| C8 | C9 | H10 | 118.7° | 120.0° |
| C8 | N3 | C5 | 103.8° | 109.8° |
| N3 | C8 | N2 | 112.2° | 109.2° |
| N3 | C5 | N1 | 127.5° | 133.5° |
| N3 | C5 | C6 | 112.6° | 107.7° |
| C8 | N2 | C6 | 106.4° | 106.7° |
| C8 | N2 | C7 | 127.0° | 126.6° |
| C5 | N1 | C2 | 121.0° | 120.1° |
| N1 | C5 | C6 | 119.9° | 118.8° |
| N1 | C2 | O | 121.9° | 119.1° |
| N1 | C2 | N | 116.4° | 121.7° |
| C5 | C6 | N2 | 105.0° | 106.5° |
| C5 | C6 | C18 | 123.5° | 119.2° |
| C6 | N2 | C7 | 126.6° | 126.6° |
| N2 | C6 | C18 | 131.4° | 134.3° |
| N2 | C7 | H11 | 109.5° | 109.5° |
| N2 | C7 | H12 | 109.5° | 109.5° |
| N2 | C7 | H13 | 109.5° | 109.5° |
| O | C2 | N | 121.8° | 119.2° |
| C2 | N | C18 | 126.5° | 121.0° |
| C2 | N | C1 | 117.4° | 119.5° |
| C6 | C18 | N | 111.7° | 119.3° |
| C6 | C18 | O3 | 127.5° | 120.4° |
| C18 | N | C1 | 116.0° | 119.5° |
| N | C18 | O3 | 120.7° | 120.4° |
| N | C1 | C | 113.2° | 109.5° |
| N | C1 | H6 | 108.5° | 109.5° |
| N | C1 | H7 | 108.5° | 109.5° |
| C | C1 | H6 | 108.5° | 109.5° |
| C | C1 | H7 | 108.5° | 109.4° |
| C1 | C | H15 | 109.5° | 109.4° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.4° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.4° | 109.4° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H11 | C7 | H12 | 109.4° | 109.5° |
| H11 | C7 | H13 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.4° |
| H15 | C | H16 | 109.5° | 109.4° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.4° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H20 | C17 | H22 | 109.5° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | O2 | C13 | C12 | 12.1° | 0.0° |
| C17 | O2 | C13 | C14 | 165.6° | 180.0° |
| O2 | C17 | H20 | H21 | 120.0° | 120.0° |
| O2 | C17 | H20 | H22 | 120.0° | 120.0° |
| O2 | C17 | H21 | H22 | 120.0° | 120.0° |
| O2 | C13 | C12 | C14 | 177.5° | 179.9° |
| O2 | C13 | C14 | O1 | 1.8° | 0.0° |
| O2 | C13 | C12 | C11 | 176.1° | 180.0° |
| O2 | C13 | C14 | C15 | 177.6° | 180.0° |
| O2 | C13 | C12 | H8 | 3.9° | 0.3° |
| C13 | O2 | C17 | H20 | 180.0° | 180.0° |
| C13 | O2 | C17 | H21 | 60.0° | 60.0° |
| C13 | O2 | C17 | H22 | 60.0° | 60.0° |
| C12 | C13 | C14 | O1 | 179.6° | 179.9° |
| C13 | C12 | C11 | H8 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C13 | C12 | C11 | C16 | 1.9° | 0.2° |
| C13 | C12 | C11 | C10 | 173.4° | 179.7° |
| C13 | C14 | O1 | C15 | 179.4° | 180.0° |
| C14 | C13 | C12 | C11 | 1.4° | 0.1° |
| C13 | C14 | C15 | C16 | 0.6° | 0.2° |
| C14 | C13 | C12 | H8 | 178.6° | 179.7° |
| C13 | C14 | O1 | H14 | 180.0° | 90.0° |
| C13 | C14 | C15 | H18 | 179.4° | 179.9° |
| O1 | C14 | C15 | C16 | 178.8° | 179.7° |
| O1 | C14 | C15 | H18 | 1.1° | 0.1° |
| C12 | C11 | C16 | C10 | 175.2° | 179.9° |
| C12 | C11 | C16 | C15 | 1.1° | 0.5° |
| C12 | C11 | C10 | C9 | 173.3° | 180.0° |
| C12 | C11 | C10 | H9 | 6.7° | 0.1° |
| C12 | C11 | C16 | H19 | 178.9° | 179.9° |
| C14 | C15 | C16 | C11 | 0.1° | 0.5° |
| C14 | C15 | C16 | H18 | 180.0° | 179.7° |
| C15 | C14 | O1 | H14 | 0.6° | 90.0° |
| C14 | C15 | C16 | H19 | 179.9° | 180.0° |
| C11 | C16 | C15 | H19 | 180.0° | 179.4° |
| C16 | C11 | C10 | C9 | 1.8° | 0.1° |
| C16 | C11 | C12 | H8 | 178.1° | 180.0° |
| C16 | C11 | C10 | H9 | 178.2° | 180.0° |
| C11 | C16 | C15 | H18 | 179.9° | 179.8° |
| C10 | C11 | C16 | C15 | 174.0° | 179.4° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 175.2° | 180.0° |
| C10 | C11 | C12 | H8 | 6.6° | 0.1° |
| C11 | C10 | C9 | H10 | 4.9° | 0.0° |
| C10 | C11 | C16 | H19 | 6.0° | 0.0° |
| C10 | C9 | C8 | H10 | 180.0° | 180.0° |
| C10 | C9 | C8 | N3 | 0.4° | 1.0° |
| C10 | C9 | C8 | N2 | 179.3° | 180.0° |
| C4 | C3 | N1 | H4 | 120.2° | 120.1° |
| C4 | C3 | N1 | H5 | 120.3° | 120.0° |
| C4 | C3 | N1 | C5 | 97.4° | 90.0° |
| C4 | C3 | N1 | C2 | 99.7° | 89.9° |
| C3 | C4 | H1 | H2 | 120.0° | 120.0° |
| C3 | C4 | H1 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H3 | 120.0° | 120.0° |
| C4 | C3 | H4 | H5 | 119.3° | 120.0° |
| C3 | N1 | C5 | N3 | 14.1° | 0.4° |
| C3 | N1 | C5 | C2 | 162.3° | 179.9° |
| C3 | N1 | C5 | C6 | 166.1° | 179.4° |
| C3 | N1 | C2 | O | 7.3° | 0.4° |
| C3 | N1 | C2 | N | 172.9° | 180.0° |
| N1 | C3 | C4 | H1 | 180.0° | 180.0° |
| N1 | C3 | C4 | H2 | 60.0° | 60.0° |
| N1 | C3 | C4 | H3 | 60.0° | 60.0° |
| N1 | C3 | H4 | H5 | 119.3° | 120.0° |
| C9 | C8 | N3 | N2 | 179.7° | 179.1° |
| C9 | C8 | N3 | C5 | 179.6° | 179.4° |
| C9 | C8 | N2 | C6 | 179.9° | 180.0° |
| C9 | C8 | N2 | C7 | 0.8° | 0.9° |
| C8 | C9 | C10 | H9 | 4.8° | 0.0° |
| C8 | N3 | C5 | N1 | 179.8° | 179.5° |
| C8 | N3 | C5 | C6 | 0.3° | 1.4° |
| N3 | C8 | N2 | C6 | 0.1° | 0.9° |
| N3 | C8 | N2 | C7 | 179.5° | 180.0° |
| N3 | C8 | C9 | H10 | 179.6° | 179.0° |
| C5 | N3 | C8 | N2 | 0.1° | 1.4° |
| N3 | C5 | N1 | C6 | 179.9° | 179.0° |
| N3 | C5 | N1 | C2 | 176.3° | 179.5° |
| N3 | C5 | C6 | N2 | 0.4° | 0.8° |
| N3 | C5 | C6 | C18 | 177.0° | 180.0° |
| C8 | N2 | C6 | C5 | 0.3° | 0.1° |
| C8 | N2 | C6 | C7 | 179.4° | 179.1° |
| C8 | N2 | C6 | C18 | 176.8° | 179.0° |
| N2 | C8 | C9 | H10 | 0.7° | 0.0° |
| C8 | N2 | C7 | H11 | 180.0° | 89.9° |
| C8 | N2 | C7 | H12 | 60.0° | 150.0° |
| C8 | N2 | C7 | H13 | 60.0° | 30.1° |
| N1 | C5 | C6 | N2 | 179.7° | 180.0° |
| C5 | N1 | C2 | O | 169.7° | 179.7° |
| C5 | N1 | C2 | N | 10.5° | 0.1° |
| N1 | C5 | C6 | C18 | 2.9° | 0.7° |
| C5 | N1 | C3 | H4 | 142.3° | 30.1° |
| C5 | N1 | C3 | H5 | 22.8° | 150.0° |
| C2 | N1 | C5 | C6 | 3.8° | 0.5° |
| N1 | C2 | O | N | 179.8° | 179.6° |
| N1 | C2 | N | C18 | 11.8° | 0.3° |
| N1 | C2 | N | C1 | 170.7° | 179.7° |
| C2 | N1 | C3 | H4 | 20.5° | 150.0° |
| C2 | N1 | C3 | H5 | 140.0° | 30.1° |
| C5 | C6 | N2 | C18 | 177.1° | 179.1° |
| C5 | C6 | N2 | C7 | 179.7° | 179.1° |
| C5 | C6 | C18 | N | 2.2° | 0.5° |
| C5 | C6 | C18 | O3 | 179.6° | 179.5° |
| N2 | C6 | C18 | N | 178.8° | 179.5° |
| N2 | C6 | C18 | O3 | 2.9° | 0.5° |
| C6 | N2 | C7 | H11 | 0.8° | 88.9° |
| C6 | N2 | C7 | H12 | 120.8° | 31.1° |
| C6 | N2 | C7 | H13 | 119.3° | 151.0° |
| C7 | N2 | C6 | C18 | 2.6° | 0.0° |
| N2 | C7 | H11 | H12 | 120.0° | 120.0° |
| N2 | C7 | H11 | H13 | 120.0° | 120.0° |
| N2 | C7 | H12 | H13 | 120.0° | 120.0° |
| O | C2 | N | C18 | 168.5° | 180.0° |
| O | C2 | N | C1 | 9.1° | 0.1° |
| C2 | N | C18 | C6 | 5.5° | 0.1° |
| C2 | N | C18 | C1 | 177.6° | 180.0° |
| C2 | N | C18 | O3 | 172.9° | 180.0° |
| C2 | N | C1 | C | 89.8° | 90.0° |
| C2 | N | C1 | H6 | 149.6° | 150.0° |
| C2 | N | C1 | H7 | 30.7° | 30.0° |
| C6 | C18 | N | O3 | 178.4° | 180.0° |
| C6 | C18 | N | C1 | 177.0° | 180.0° |
| C18 | N | C1 | C | 88.0° | 90.0° |
| C18 | N | C1 | H6 | 32.6° | 30.0° |
| C18 | N | C1 | H7 | 151.5° | 150.0° |
| C1 | N | C18 | O3 | 4.7° | 0.0° |
| N | C1 | C | H6 | 120.5° | 120.0° |
| N | C1 | C | H7 | 120.5° | 120.0° |
| N | C1 | H6 | H7 | 118.3° | 120.0° |
| N | C1 | C | H15 | 180.0° | 60.0° |
| N | C1 | C | H16 | 60.0° | 180.0° |
| N | C1 | C | H17 | 60.0° | 60.0° |
| C | C1 | H6 | H7 | 118.3° | 120.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 120.1° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H1 | C4 | C3 | H4 | 59.7° | 60.0° |
| H1 | C4 | C3 | H5 | 59.7° | 60.0° |
| H2 | C4 | C3 | H4 | 60.3° | 60.0° |
| H2 | C4 | C3 | H5 | 179.7° | 180.0° |
| H3 | C4 | C3 | H4 | 179.8° | 180.0° |
| H3 | C4 | C3 | H5 | 60.3° | 60.0° |
| H6 | C1 | C | H15 | 59.5° | 60.0° |
| H6 | C1 | C | H16 | 179.5° | 59.9° |
| H6 | C1 | C | H17 | 60.6° | NaN° |
| H7 | C1 | C | H15 | 59.5° | 180.0° |
| H7 | C1 | C | H16 | 60.5° | 60.0° |
| H7 | C1 | C | H17 | 179.5° | 60.1° |
| H9 | C10 | C9 | H10 | 175.2° | 180.0° |
| H11 | C7 | H12 | H13 | 120.0° | 120.0° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
| H18 | C15 | C16 | H19 | 0.1° | 0.4° |
| H20 | C17 | H21 | H22 | 120.0° | 120.0° |
