A1H3L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C10 | sing | 1.36Å | 1.37Å | |
| O1 | C11 | sing | 1.36Å | 1.37Å | |
| O1 | C12 | sing | 1.43Å | 1.43Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | N5 | sing | 1.36Å | 1.43Å | |
| N5 | N4 | doub | 1.29Å | 1.27Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | N1 | sing | 1.46Å | 1.47Å | |
| N3 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C5 | sing | 1.33Å | 1.36Å | Aromatic |
| N4 | C7 | sing | 1.36Å | 1.40Å | |
| C7 | N2 | sing | 1.36Å | 1.36Å | Aromatic |
| N1 | C5 | sing | 1.39Å | 1.39Å | |
| N1 | C2 | sing | 1.35Å | 1.38Å | |
| C5 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| O | C2 | doub | 1.22Å | 1.22Å | |
| N2 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | N | sing | 1.34Å | 1.38Å | |
| C6 | C16 | sing | 1.41Å | 1.42Å | |
| N | C16 | sing | 1.35Å | 1.40Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C16 | O3 | doub | 1.22Å | 1.22Å | |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | O2 | C10 | 117.4° | 117.0° |
| O2 | C15 | H11 | 109.5° | 109.5° |
| O2 | C15 | H12 | 109.5° | 109.4° |
| O2 | C15 | H13 | 109.4° | 109.5° |
| O2 | C10 | C9 | 124.4° | 120.0° |
| O2 | C10 | C11 | 115.7° | 120.0° |
| C11 | O1 | C12 | 117.4° | 117.0° |
| O1 | C11 | C10 | 115.4° | 119.9° |
| O1 | C11 | C13 | 124.7° | 119.9° |
| O1 | C12 | H6 | 109.5° | 109.5° |
| O1 | C12 | H7 | 109.5° | 109.5° |
| O1 | C12 | H8 | 109.4° | 109.5° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C10 | C9 | C8 | 120.0° | 119.8° |
| C10 | C9 | H19 | 120.0° | 120.0° |
| C10 | C11 | C13 | 119.9° | 120.2° |
| C9 | C8 | C14 | 119.9° | 119.8° |
| C9 | C8 | N5 | 112.0° | 120.1° |
| C8 | C9 | H19 | 120.0° | 120.1° |
| C11 | C13 | C14 | 119.7° | 120.2° |
| C11 | C13 | H9 | 120.1° | 119.9° |
| C13 | C14 | C8 | 120.5° | 120.0° |
| C14 | C13 | H9 | 120.1° | 119.9° |
| C13 | C14 | H10 | 119.7° | 120.0° |
| C14 | C8 | N5 | 128.0° | 120.1° |
| C8 | C14 | H10 | 119.7° | 120.1° |
| C8 | N5 | N4 | 117.5° | 120.0° |
| N5 | N4 | C7 | 112.5° | 120.0° |
| C4 | C3 | N1 | 112.4° | 109.5° |
| C4 | C3 | H14 | 108.7° | 109.5° |
| C4 | C3 | H15 | 108.7° | 109.4° |
| C3 | C4 | H16 | 109.5° | 109.4° |
| C3 | C4 | H17 | 109.5° | 109.4° |
| C3 | C4 | H18 | 109.5° | 109.5° |
| C3 | N1 | C5 | 118.7° | 119.9° |
| C3 | N1 | C2 | 118.0° | 120.0° |
| N1 | C3 | H14 | 108.7° | 109.5° |
| N1 | C3 | H15 | 108.8° | 109.5° |
| C7 | N3 | C5 | 103.3° | 109.8° |
| N3 | C7 | N4 | 127.6° | 125.4° |
| N3 | C7 | N2 | 112.8° | 109.2° |
| N3 | C5 | N1 | 129.7° | 133.6° |
| N3 | C5 | C6 | 112.4° | 107.6° |
| N4 | C7 | N2 | 119.6° | 125.4° |
| C7 | N2 | C6 | 106.8° | 106.8° |
| C7 | N2 | H20 | 126.6° | 126.6° |
| C5 | N1 | C2 | 123.3° | 120.1° |
| N1 | C5 | C6 | 117.9° | 118.7° |
| N1 | C2 | O | 122.0° | 119.1° |
| N1 | C2 | N | 115.9° | 121.8° |
| C5 | C6 | N2 | 104.7° | 106.5° |
| C5 | C6 | C16 | 123.1° | 119.1° |
| O | C2 | N | 122.1° | 119.1° |
| N2 | C6 | C16 | 132.2° | 134.4° |
| C6 | N2 | H20 | 126.6° | 126.6° |
| C2 | N | C16 | 125.4° | 121.0° |
| C2 | N | C1 | 117.6° | 119.5° |
| C6 | C16 | N | 114.3° | 119.2° |
| C6 | C16 | O3 | 126.1° | 120.3° |
| C16 | N | C1 | 116.8° | 119.5° |
| N | C16 | O3 | 119.6° | 120.4° |
| N | C1 | C | 113.4° | 109.5° |
| N | C1 | H4 | 108.5° | 109.4° |
| N | C1 | H5 | 108.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C | C1 | H4 | 108.5° | 109.5° |
| C | C1 | H5 | 108.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H6 | C12 | H8 | 109.5° | 109.4° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.4° | 109.5° |
| H11 | C15 | H13 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.5° |
| H16 | C4 | H17 | 109.5° | 109.5° |
| H16 | C4 | H18 | 109.5° | 109.5° |
| H17 | C4 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | O2 | C10 | C9 | 0.3° | 0.0° |
| C15 | O2 | C10 | C11 | 177.9° | 179.7° |
| O2 | C15 | H11 | H12 | 120.0° | 120.0° |
| O2 | C15 | H11 | H13 | 120.0° | 120.0° |
| O2 | C15 | H12 | H13 | 120.0° | 120.0° |
| O2 | C10 | C11 | O1 | 1.0° | 0.3° |
| O2 | C10 | C9 | C11 | 178.1° | 179.8° |
| O2 | C10 | C9 | C8 | 176.9° | 179.7° |
| O2 | C10 | C11 | C13 | 178.2° | 179.7° |
| C10 | O2 | C15 | H11 | 180.0° | 180.0° |
| C10 | O2 | C15 | H12 | 60.0° | 60.0° |
| C10 | O2 | C15 | H13 | 60.0° | 60.0° |
| O2 | C10 | C9 | H19 | 3.1° | 0.2° |
| O1 | C11 | C10 | C9 | 179.2° | 180.0° |
| O1 | C11 | C10 | C13 | 179.2° | 180.0° |
| O1 | C11 | C13 | C14 | 178.4° | 180.0° |
| C11 | O1 | C12 | H6 | 180.0° | 180.0° |
| C11 | O1 | C12 | H7 | 60.0° | 60.0° |
| C11 | O1 | C12 | H8 | 60.0° | 60.0° |
| O1 | C11 | C13 | H9 | 1.6° | 0.1° |
| C12 | O1 | C11 | C10 | 177.8° | 180.0° |
| C12 | O1 | C11 | C13 | 1.3° | 0.0° |
| O1 | C12 | H6 | H7 | 120.0° | 120.1° |
| O1 | C12 | H6 | H8 | 120.0° | 120.0° |
| O1 | C12 | H7 | H8 | 120.0° | 120.1° |
| C10 | C9 | C8 | H19 | 180.0° | 179.9° |
| C9 | C10 | C11 | C13 | 0.1° | 0.0° |
| C10 | C9 | C8 | C14 | 1.6° | 0.0° |
| C10 | C9 | C8 | N5 | 174.3° | 180.0° |
| C11 | C10 | C9 | C8 | 1.2° | 0.0° |
| C10 | C11 | C13 | C14 | 0.7° | 0.0° |
| C10 | C11 | C13 | H9 | 179.3° | 180.0° |
| C11 | C10 | C9 | H19 | 178.8° | 180.0° |
| C9 | C8 | C14 | C13 | 0.9° | 0.0° |
| C9 | C8 | C14 | N5 | 175.2° | 180.0° |
| C9 | C8 | N5 | N4 | 173.2° | 180.0° |
| C9 | C8 | C14 | H10 | 179.1° | 179.9° |
| C11 | C13 | C14 | H9 | 180.0° | 179.9° |
| C11 | C13 | C14 | C8 | 0.2° | 0.0° |
| C11 | C13 | C14 | H10 | 179.7° | 179.9° |
| C13 | C14 | C8 | H10 | 180.0° | 180.0° |
| C13 | C14 | C8 | N5 | 174.3° | 180.0° |
| C14 | C8 | N5 | N4 | 2.2° | 0.1° |
| C8 | C14 | C13 | H9 | 179.7° | 180.0° |
| C14 | C8 | C9 | H19 | 178.4° | 180.0° |
| C8 | N5 | N4 | C7 | 176.6° | 180.0° |
| N5 | C8 | C14 | H10 | 5.7° | 0.0° |
| N5 | C8 | C9 | H19 | 5.7° | 0.1° |
| N5 | N4 | C7 | N3 | 1.9° | 0.6° |
| N5 | N4 | C7 | N2 | 179.1° | 180.0° |
| C4 | C3 | N1 | H14 | 120.4° | 120.0° |
| C4 | C3 | N1 | H15 | 120.4° | 119.9° |
| C4 | C3 | N1 | C5 | 94.3° | 90.0° |
| C4 | C3 | N1 | C2 | 86.3° | 90.8° |
| C4 | C3 | H14 | H15 | 118.7° | 119.9° |
| C3 | C4 | H16 | H17 | 120.0° | 119.9° |
| C3 | C4 | H16 | H18 | 120.0° | 120.0° |
| C3 | C4 | H17 | H18 | 120.0° | 120.0° |
| C3 | N1 | C5 | N3 | 2.3° | 0.7° |
| C3 | N1 | C5 | C2 | 179.4° | 179.2° |
| C3 | N1 | C5 | C6 | 177.9° | 180.0° |
| C3 | N1 | C2 | O | 0.7° | 0.3° |
| C3 | N1 | C2 | N | 179.3° | 179.8° |
| N1 | C3 | H14 | H15 | 118.7° | 120.0° |
| N1 | C3 | C4 | H16 | 180.0° | 60.0° |
| N1 | C3 | C4 | H17 | 60.0° | 59.9° |
| N1 | C3 | C4 | H18 | 60.0° | 180.0° |
| N3 | C7 | N4 | N2 | 179.1° | 179.4° |
| C7 | N3 | C5 | N1 | 179.8° | 179.8° |
| C7 | N3 | C5 | C6 | 0.4° | 0.8° |
| N3 | C7 | N2 | C6 | 0.3° | 0.5° |
| N3 | C7 | N2 | H20 | 179.7° | 179.5° |
| C5 | N3 | C7 | N4 | 178.7° | 179.7° |
| C5 | N3 | C7 | N2 | 0.4° | 0.8° |
| N3 | C5 | N1 | C6 | 179.8° | 179.4° |
| N3 | C5 | N1 | C2 | 178.4° | 179.9° |
| N3 | C5 | C6 | N2 | 0.3° | 0.5° |
| N3 | C5 | C6 | C16 | 179.1° | 180.0° |
| N4 | C7 | N2 | C6 | 178.9° | 180.0° |
| N4 | C7 | N2 | H20 | 1.1° | 0.0° |
| C7 | N2 | C6 | C5 | 0.0° | 0.0° |
| C7 | N2 | C6 | H20 | 180.0° | 180.0° |
| C7 | N2 | C6 | C16 | 179.2° | 179.4° |
| C5 | N1 | C2 | O | 180.0° | 179.6° |
| N1 | C5 | C6 | N2 | 179.9° | 180.0° |
| C5 | N1 | C2 | N | 0.1° | 0.6° |
| N1 | C5 | C6 | C16 | 0.8° | 0.5° |
| C5 | N1 | C3 | H14 | 145.3° | 30.0° |
| C5 | N1 | C3 | H15 | 26.1° | 150.0° |
| C2 | N1 | C5 | C6 | 1.4° | 0.8° |
| N1 | C2 | O | N | 179.9° | 179.9° |
| N1 | C2 | N | C16 | 2.1° | 0.1° |
| N1 | C2 | N | C1 | 172.8° | 179.7° |
| C2 | N1 | C3 | H14 | 34.1° | 149.2° |
| C2 | N1 | C3 | H15 | 153.3° | 29.2° |
| C5 | C6 | N2 | C16 | 179.3° | 179.4° |
| C5 | C6 | C16 | N | 1.1° | 0.0° |
| C5 | C6 | C16 | O3 | 177.9° | 180.0° |
| C5 | C6 | N2 | H20 | 180.0° | 180.0° |
| O | C2 | N | C16 | 177.8° | 180.0° |
| O | C2 | N | C1 | 7.3° | 0.2° |
| N2 | C6 | C16 | N | 178.0° | 179.3° |
| N2 | C6 | C16 | O3 | 3.0° | 0.7° |
| C2 | N | C16 | C6 | 2.7° | 0.2° |
| C2 | N | C16 | C1 | 174.9° | 179.8° |
| C2 | N | C16 | O3 | 176.4° | 179.8° |
| C2 | N | C1 | C | 91.9° | 90.3° |
| C2 | N | C1 | H4 | 147.5° | 149.8° |
| C2 | N | C1 | H5 | 28.6° | 29.7° |
| C6 | C16 | N | O3 | 179.1° | 180.0° |
| C6 | C16 | N | C1 | 172.3° | 180.0° |
| C16 | C6 | N2 | H20 | 0.8° | 0.7° |
| C16 | N | C1 | C | 92.7° | 90.0° |
| C16 | N | C1 | H4 | 27.8° | 30.0° |
| C16 | N | C1 | H5 | 146.7° | 150.0° |
| C1 | N | C16 | O3 | 8.6° | 0.0° |
| N | C1 | C | H4 | 120.6° | 120.0° |
| N | C1 | C | H5 | 120.6° | 120.0° |
| N | C1 | C | H1 | 180.0° | 180.0° |
| N | C1 | C | H2 | 60.0° | 60.0° |
| N | C1 | C | H3 | 60.0° | 60.0° |
| N | C1 | H4 | H5 | 118.2° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.1° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | H4 | H5 | 118.2° | 120.0° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H1 | C | C1 | H4 | 59.4° | 60.0° |
| H1 | C | C1 | H5 | 59.4° | 60.0° |
| H2 | C | C1 | H4 | 179.4° | 60.0° |
| H2 | C | C1 | H5 | 60.6° | 179.9° |
| H3 | C | C1 | H4 | 60.6° | 179.9° |
| H3 | C | C1 | H5 | 179.4° | 60.0° |
| H6 | C12 | H7 | H8 | 120.0° | 119.9° |
| H9 | C13 | C14 | H10 | 0.3° | 0.0° |
| H11 | C15 | H12 | H13 | 120.0° | 120.0° |
| H14 | C3 | C4 | H16 | 59.6° | 60.0° |
| H14 | C3 | C4 | H17 | 60.4° | 180.0° |
| H14 | C3 | C4 | H18 | 179.6° | 60.0° |
| H15 | C3 | C4 | H16 | 59.5° | 180.0° |
| H15 | C3 | C4 | H17 | 179.5° | 60.0° |
| H15 | C3 | C4 | H18 | 60.5° | 60.0° |
| H16 | C4 | H17 | H18 | 120.0° | 120.1° |
