A1H3H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C13 | sing | 1.36Å | 1.37Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| O1 | C14 | sing | 1.36Å | 1.36Å | |
| O1 | C15 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.33Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| C9 | C8 | sing | 1.46Å | 1.45Å | |
| N3 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C5 | sing | 1.33Å | 1.37Å | Aromatic |
| C8 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C5 | sing | 1.39Å | 1.39Å | |
| N1 | C2 | sing | 1.35Å | 1.39Å | |
| C5 | C6 | doub | 1.39Å | 1.35Å | Aromatic |
| O | C2 | doub | 1.22Å | 1.22Å | |
| N2 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C7 | sing | 1.46Å | 1.47Å | |
| C2 | N | sing | 1.34Å | 1.39Å | |
| C6 | C19 | sing | 1.41Å | 1.42Å | |
| N | C19 | sing | 1.35Å | 1.40Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C19 | O3 | doub | 1.22Å | 1.22Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C13 | C12 | 124.7° | 120.0° |
| O2 | C13 | C14 | 115.3° | 120.0° |
| C13 | O2 | H22 | 109.5° | 114.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.2° | 119.8° |
| C13 | C12 | H18 | 119.9° | 120.1° |
| C13 | C14 | O1 | 115.7° | 119.9° |
| C13 | C14 | C16 | 119.8° | 120.2° |
| C14 | O1 | C15 | 117.3° | 117.0° |
| O1 | C14 | C16 | 124.5° | 119.9° |
| O1 | C15 | H4 | 109.5° | 109.5° |
| O1 | C15 | H5 | 109.5° | 109.5° |
| O1 | C15 | H6 | 109.5° | 109.5° |
| C12 | C11 | C17 | 118.9° | 119.8° |
| C12 | C11 | C10 | 121.6° | 120.1° |
| C11 | C12 | H18 | 119.9° | 120.1° |
| C14 | C16 | C17 | 119.6° | 120.1° |
| C14 | C16 | H13 | 120.2° | 119.9° |
| C17 | C11 | C10 | 119.5° | 120.1° |
| C11 | C17 | C16 | 121.4° | 120.0° |
| C11 | C17 | H8 | 119.3° | 120.0° |
| C11 | C10 | C9 | 125.2° | 120.0° |
| C11 | C10 | H17 | 117.4° | 120.0° |
| C16 | C17 | H8 | 119.3° | 120.0° |
| C17 | C16 | H13 | 120.2° | 119.9° |
| C10 | C9 | C8 | 123.3° | 120.0° |
| C10 | C9 | H7 | 118.3° | 120.0° |
| C9 | C10 | H17 | 117.4° | 120.0° |
| C4 | C3 | N1 | 112.0° | 109.5° |
| C3 | C4 | H1 | 109.5° | 109.5° |
| C3 | C4 | H2 | 109.5° | 109.4° |
| C3 | C4 | H3 | 109.5° | 109.4° |
| C4 | C3 | H11 | 108.8° | 109.5° |
| C4 | C3 | H12 | 108.8° | 109.5° |
| C3 | N1 | C5 | 118.7° | 120.0° |
| C3 | N1 | C2 | 117.8° | 119.9° |
| N1 | C3 | H11 | 108.8° | 109.5° |
| N1 | C3 | H12 | 108.8° | 109.4° |
| C9 | C8 | N3 | 125.2° | 125.4° |
| C9 | C8 | N2 | 122.7° | 125.4° |
| C8 | C9 | H7 | 118.3° | 120.0° |
| C8 | N3 | C5 | 103.6° | 109.8° |
| N3 | C8 | N2 | 112.1° | 109.2° |
| N3 | C5 | N1 | 125.8° | 133.5° |
| N3 | C5 | C6 | 112.6° | 107.7° |
| C8 | N2 | C6 | 106.4° | 106.7° |
| C8 | N2 | C7 | 127.2° | 126.6° |
| C5 | N1 | C2 | 119.1° | 120.1° |
| N1 | C5 | C6 | 121.5° | 118.8° |
| N1 | C2 | O | 121.6° | 119.2° |
| N1 | C2 | N | 116.8° | 121.7° |
| C5 | C6 | N2 | 105.3° | 106.6° |
| C5 | C6 | C19 | 122.9° | 119.1° |
| O | C2 | N | 121.6° | 119.2° |
| C6 | N2 | C7 | 126.5° | 126.7° |
| N2 | C6 | C19 | 131.7° | 134.3° |
| N2 | C7 | H19 | 109.5° | 109.4° |
| N2 | C7 | H20 | 109.5° | 109.5° |
| N2 | C7 | H21 | 109.5° | 109.5° |
| C2 | N | C19 | 126.0° | 121.0° |
| C2 | N | C1 | 117.6° | 119.5° |
| C6 | C19 | N | 112.8° | 119.3° |
| C6 | C19 | O3 | 126.5° | 120.3° |
| C19 | N | C1 | 116.4° | 119.5° |
| N | C19 | O3 | 120.6° | 120.3° |
| N | C1 | C | 112.7° | 109.5° |
| N | C1 | H9 | 108.7° | 109.4° |
| N | C1 | H10 | 108.7° | 109.5° |
| C | C1 | H9 | 108.7° | 109.5° |
| C | C1 | H10 | 108.7° | 109.5° |
| C1 | C | H14 | 109.5° | 109.4° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.6° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.4° |
| H4 | C15 | H6 | 109.4° | 109.5° |
| H5 | C15 | H6 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H11 | C3 | H12 | 109.5° | 109.4° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.4° | 109.5° |
| H19 | C7 | H20 | 109.5° | 109.5° |
| H19 | C7 | H21 | 109.5° | 109.4° |
| H20 | C7 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C13 | C12 | C14 | 179.0° | 179.7° |
| O2 | C13 | C14 | O1 | 0.5° | 0.3° |
| O2 | C13 | C12 | C11 | 178.0° | 179.7° |
| O2 | C13 | C14 | C16 | 179.1° | 179.7° |
| O2 | C13 | C12 | H18 | 2.0° | 0.3° |
| C12 | C13 | C14 | O1 | 179.6° | 180.0° |
| C13 | C12 | C11 | H18 | 180.0° | 179.9° |
| C12 | C13 | C14 | C16 | 0.0° | 0.0° |
| C13 | C12 | C11 | C17 | 1.4° | 0.1° |
| C13 | C12 | C11 | C10 | 176.5° | 180.0° |
| C12 | C13 | O2 | H22 | 180.0° | 90.0° |
| C13 | C14 | O1 | C16 | 179.6° | 180.0° |
| C13 | C14 | O1 | C15 | 179.9° | 180.0° |
| C14 | C13 | C12 | C11 | 1.0° | 0.1° |
| C13 | C14 | C16 | C17 | 0.5° | 0.0° |
| C13 | C14 | C16 | H13 | 179.5° | 180.0° |
| C14 | C13 | C12 | H18 | 179.0° | 180.0° |
| C14 | C13 | O2 | H22 | 0.9° | 89.7° |
| O1 | C14 | C16 | C17 | 179.1° | 180.0° |
| C14 | O1 | C15 | H4 | 180.0° | 60.0° |
| C14 | O1 | C15 | H5 | 60.0° | 180.0° |
| C14 | O1 | C15 | H6 | 60.0° | 60.0° |
| O1 | C14 | C16 | H13 | 1.0° | 0.0° |
| C15 | O1 | C14 | C16 | 0.3° | 0.0° |
| O1 | C15 | H4 | H5 | 120.0° | 120.0° |
| O1 | C15 | H4 | H6 | 120.0° | 120.1° |
| O1 | C15 | H5 | H6 | 120.0° | 120.1° |
| C12 | C11 | C17 | C10 | 177.9° | 180.0° |
| C12 | C11 | C17 | C16 | 0.9° | 0.0° |
| C12 | C11 | C10 | C9 | 178.8° | 180.0° |
| C12 | C11 | C17 | H8 | 179.1° | 180.0° |
| C12 | C11 | C10 | H17 | 1.2° | 0.0° |
| C14 | C16 | C17 | C11 | 0.0° | 0.0° |
| C14 | C16 | C17 | H13 | 180.0° | 180.0° |
| C14 | C16 | C17 | H8 | 179.9° | 179.9° |
| C11 | C17 | C16 | H8 | 180.0° | 179.9° |
| C17 | C11 | C10 | C9 | 1.0° | 0.0° |
| C11 | C17 | C16 | H13 | 179.9° | 180.0° |
| C17 | C11 | C10 | H17 | 179.1° | 180.0° |
| C17 | C11 | C12 | H18 | 178.6° | 180.0° |
| C10 | C11 | C17 | C16 | 177.0° | 180.0° |
| C11 | C10 | C9 | H17 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 176.6° | 179.9° |
| C11 | C10 | C9 | H7 | 3.4° | 0.0° |
| C10 | C11 | C17 | H8 | 2.9° | 0.1° |
| C10 | C11 | C12 | H18 | 3.5° | 0.0° |
| C10 | C9 | C8 | H7 | 180.0° | 179.9° |
| C10 | C9 | C8 | N3 | 6.8° | 0.0° |
| C10 | C9 | C8 | N2 | 172.8° | 180.0° |
| C4 | C3 | N1 | H11 | 120.4° | 120.0° |
| C4 | C3 | N1 | H12 | 120.4° | 120.0° |
| C4 | C3 | N1 | C5 | 122.0° | 90.0° |
| C4 | C3 | N1 | C2 | 81.8° | 90.3° |
| C3 | C4 | H1 | H2 | 120.0° | 120.0° |
| C3 | C4 | H1 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H3 | 120.0° | 119.9° |
| C4 | C3 | H11 | H12 | 118.8° | 120.0° |
| C3 | N1 | C5 | N3 | 19.3° | 0.4° |
| C3 | N1 | C5 | C2 | 155.8° | 179.7° |
| C3 | N1 | C5 | C6 | 162.9° | 179.8° |
| C3 | N1 | C2 | O | 12.6° | 0.4° |
| C3 | N1 | C2 | N | 167.1° | 179.7° |
| N1 | C3 | C4 | H1 | 180.0° | 179.9° |
| N1 | C3 | C4 | H2 | 60.0° | 60.0° |
| N1 | C3 | C4 | H3 | 60.0° | 60.0° |
| N1 | C3 | H11 | H12 | 118.8° | 119.9° |
| C9 | C8 | N3 | N2 | 179.6° | 180.0° |
| C9 | C8 | N3 | C5 | 179.3° | 180.0° |
| C9 | C8 | N2 | C6 | 179.4° | 180.0° |
| C9 | C8 | N2 | C7 | 0.2° | 0.0° |
| C8 | C9 | C10 | H17 | 3.4° | 0.0° |
| C8 | N3 | C5 | N1 | 177.7° | 180.0° |
| C8 | N3 | C5 | C6 | 0.2° | 0.1° |
| N3 | C8 | N2 | C6 | 0.3° | 0.0° |
| N3 | C8 | N2 | C7 | 179.4° | 180.0° |
| N3 | C8 | C9 | H7 | 173.2° | 180.0° |
| C5 | N3 | C8 | N2 | 0.3° | 0.0° |
| N3 | C5 | N1 | C6 | 177.8° | 179.9° |
| N3 | C5 | N1 | C2 | 175.2° | 180.0° |
| N3 | C5 | C6 | N2 | 0.1° | 0.1° |
| N3 | C5 | C6 | C19 | 177.5° | 179.9° |
| C8 | N2 | C6 | C5 | 0.1° | 0.1° |
| C8 | N2 | C6 | C7 | 179.1° | 179.9° |
| C8 | N2 | C6 | C19 | 177.0° | 180.0° |
| N2 | C8 | C9 | H7 | 7.2° | 0.0° |
| C8 | N2 | C7 | H19 | 180.0° | 90.0° |
| C8 | N2 | C7 | H20 | 60.0° | 150.0° |
| C8 | N2 | C7 | H21 | 60.0° | 29.9° |
| C5 | N1 | C2 | O | 168.6° | 180.0° |
| N1 | C5 | C6 | N2 | 178.0° | 180.0° |
| C5 | N1 | C2 | N | 11.0° | 0.1° |
| N1 | C5 | C6 | C19 | 0.5° | 0.0° |
| C5 | N1 | C3 | H11 | 117.6° | 149.9° |
| C5 | N1 | C3 | H12 | 1.7° | 30.0° |
| C2 | N1 | C5 | C6 | 7.0° | 0.1° |
| N1 | C2 | O | N | 179.7° | 179.9° |
| N1 | C2 | N | C19 | 8.6° | 0.0° |
| N1 | C2 | N | C1 | 172.1° | 180.0° |
| C2 | N1 | C3 | H11 | 38.6° | 29.7° |
| C2 | N1 | C3 | H12 | 157.8° | 149.7° |
| C5 | C6 | N2 | C19 | 177.2° | 180.0° |
| C5 | C6 | N2 | C7 | 179.3° | 180.0° |
| C5 | C6 | C19 | N | 3.3° | 0.0° |
| C5 | C6 | C19 | O3 | 176.2° | 180.0° |
| O | C2 | N | C19 | 171.0° | 179.9° |
| O | C2 | N | C1 | 8.2° | 0.1° |
| N2 | C6 | C19 | N | 180.0° | 179.9° |
| N2 | C6 | C19 | O3 | 0.5° | 0.0° |
| C6 | N2 | C7 | H19 | 1.0° | 90.0° |
| C6 | N2 | C7 | H20 | 121.0° | 29.9° |
| C6 | N2 | C7 | H21 | 119.0° | 150.0° |
| C7 | N2 | C6 | C19 | 2.1° | 0.0° |
| N2 | C7 | H19 | H20 | 120.0° | 120.0° |
| N2 | C7 | H19 | H21 | 120.0° | 120.0° |
| N2 | C7 | H20 | H21 | 120.0° | 120.1° |
| C2 | N | C19 | C6 | 1.5° | 0.1° |
| C2 | N | C19 | C1 | 179.2° | 180.0° |
| C2 | N | C1 | C | 71.0° | 90.1° |
| C2 | N | C19 | O3 | 179.0° | 180.0° |
| C2 | N | C1 | H9 | 168.5° | 149.9° |
| C2 | N | C1 | H10 | 49.4° | 30.0° |
| C6 | C19 | N | O3 | 179.5° | 179.9° |
| C6 | C19 | N | C1 | 179.3° | 179.9° |
| C19 | N | C1 | C | 108.3° | 89.9° |
| C19 | N | C1 | H9 | 12.2° | 30.1° |
| C19 | N | C1 | H10 | 131.3° | 150.0° |
| N | C1 | C | H9 | 120.5° | 120.0° |
| N | C1 | C | H10 | 120.5° | 120.1° |
| C1 | N | C19 | O3 | 0.3° | 0.0° |
| N | C1 | H9 | H10 | 118.5° | 120.0° |
| N | C1 | C | H14 | 180.0° | 60.0° |
| N | C1 | C | H15 | 60.0° | 60.0° |
| N | C1 | C | H16 | 60.0° | 180.0° |
| C | C1 | H9 | H10 | 118.5° | 120.0° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| H1 | C4 | H2 | H3 | 120.0° | 120.1° |
| H1 | C4 | C3 | H11 | 59.6° | 60.0° |
| H1 | C4 | C3 | H12 | 59.6° | 60.0° |
| H2 | C4 | C3 | H11 | 60.4° | 180.0° |
| H2 | C4 | C3 | H12 | 179.6° | 60.0° |
| H3 | C4 | C3 | H11 | 179.6° | 60.0° |
| H3 | C4 | C3 | H12 | 60.4° | 180.0° |
| H4 | C15 | H5 | H6 | 119.9° | 119.9° |
| H7 | C9 | C10 | H17 | 176.6° | 179.9° |
| H8 | C17 | C16 | H13 | 0.1° | 0.0° |
| H9 | C1 | C | H14 | 59.5° | 180.0° |
| H9 | C1 | C | H15 | 179.5° | 60.0° |
| H9 | C1 | C | H16 | 60.5° | 60.0° |
| H10 | C1 | C | H14 | 59.5° | 60.1° |
| H10 | C1 | C | H15 | 60.5° | 180.0° |
| H10 | C1 | C | H16 | 179.5° | 60.0° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
| H19 | C7 | H20 | H21 | 120.0° | 120.0° |
