A1H3J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C12 | sing | 1.36Å | 1.37Å | |
| O1 | C11 | sing | 1.43Å | 1.43Å | |
| O1 | C10 | sing | 1.36Å | 1.37Å | |
| C12 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.46Å | |
| C6 | C5 | doub | 1.35Å | 1.33Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | N3 | sing | 1.46Å | 1.47Å | |
| N2 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C15 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.46Å | 1.44Å | |
| C4 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | C15 | sing | 1.39Å | 1.39Å | |
| N3 | C18 | sing | 1.35Å | 1.38Å | |
| C15 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| O3 | C18 | doub | 1.22Å | 1.22Å | |
| C18 | N | sing | 1.34Å | 1.39Å | |
| N1 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.42Å | |
| N | C2 | sing | 1.35Å | 1.40Å | |
| N | C1 | sing | 1.47Å | 1.48Å | |
| C2 | O | doub | 1.22Å | 1.22Å | |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å | |
| N1 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | O2 | C12 | 117.4° | 117.0° |
| O2 | C13 | H11 | 109.5° | 109.5° |
| O2 | C13 | H12 | 109.5° | 109.5° |
| O2 | C13 | H13 | 109.4° | 109.5° |
| O2 | C12 | C10 | 115.6° | 120.0° |
| O2 | C12 | C14 | 124.5° | 120.0° |
| C11 | O1 | C10 | 117.4° | 117.0° |
| O1 | C11 | H8 | 109.5° | 109.5° |
| O1 | C11 | H9 | 109.5° | 109.5° |
| O1 | C11 | H10 | 109.5° | 109.5° |
| O1 | C10 | C12 | 115.5° | 119.9° |
| O1 | C10 | C9 | 124.6° | 119.9° |
| C10 | C12 | C14 | 119.9° | 120.0° |
| C12 | C10 | C9 | 119.9° | 120.2° |
| C12 | C14 | C7 | 120.4° | 119.8° |
| C12 | C14 | H14 | 119.8° | 120.1° |
| C10 | C9 | C8 | 119.6° | 120.1° |
| C10 | C9 | H21 | 120.2° | 119.9° |
| C14 | C7 | C8 | 118.9° | 119.9° |
| C14 | C7 | C6 | 119.9° | 120.1° |
| C7 | C14 | H14 | 119.8° | 120.1° |
| C9 | C8 | C7 | 121.3° | 119.9° |
| C9 | C8 | H20 | 119.4° | 120.0° |
| C8 | C9 | H21 | 120.2° | 119.9° |
| C8 | C7 | C6 | 121.2° | 120.0° |
| C7 | C8 | H20 | 119.3° | 120.0° |
| C7 | C6 | C5 | 126.9° | 120.0° |
| C7 | C6 | H4 | 116.6° | 120.0° |
| C6 | C5 | C4 | 122.5° | 120.0° |
| C6 | C5 | H3 | 118.8° | 120.0° |
| C5 | C6 | H4 | 116.6° | 120.0° |
| C17 | C16 | N3 | 112.2° | 109.5° |
| C17 | C16 | H15 | 108.8° | 109.5° |
| C17 | C16 | H16 | 108.8° | 109.5° |
| C16 | C17 | H17 | 109.5° | 109.4° |
| C16 | C17 | H18 | 109.4° | 109.5° |
| C16 | C17 | H19 | 109.5° | 109.5° |
| C16 | N3 | C15 | 118.9° | 120.0° |
| C16 | N3 | C18 | 117.7° | 120.0° |
| N3 | C16 | H15 | 108.8° | 109.5° |
| N3 | C16 | H16 | 108.8° | 109.4° |
| C4 | N2 | C15 | 107.1° | 109.9° |
| N2 | C4 | C5 | 125.2° | 125.4° |
| N2 | C4 | N1 | 109.2° | 109.2° |
| N2 | C15 | N3 | 131.7° | 133.5° |
| N2 | C15 | C3 | 110.2° | 107.7° |
| C5 | C4 | N1 | 125.6° | 125.4° |
| C4 | C5 | H3 | 118.8° | 120.0° |
| C4 | N1 | C3 | 108.2° | 106.8° |
| C4 | N1 | H22 | 125.9° | 126.7° |
| C15 | N3 | C18 | 123.4° | 120.0° |
| N3 | C15 | C3 | 118.1° | 118.8° |
| N3 | C18 | O3 | 122.1° | 119.2° |
| N3 | C18 | N | 115.7° | 121.7° |
| C15 | C3 | N1 | 105.3° | 106.5° |
| C15 | C3 | C2 | 123.1° | 119.1° |
| O3 | C18 | N | 122.2° | 119.2° |
| C18 | N | C2 | 125.4° | 121.1° |
| C18 | N | C1 | 117.5° | 119.5° |
| N1 | C3 | C2 | 131.6° | 134.4° |
| C3 | N1 | H22 | 125.9° | 126.6° |
| C3 | C2 | N | 114.3° | 119.3° |
| C3 | C2 | O | 125.9° | 120.3° |
| C2 | N | C1 | 116.9° | 119.5° |
| N | C2 | O | 119.7° | 120.4° |
| N | C1 | C | 113.5° | 109.5° |
| N | C1 | H1 | 108.4° | 109.5° |
| N | C1 | H2 | 108.4° | 109.5° |
| C | C1 | H1 | 108.5° | 109.5° |
| C | C1 | H2 | 108.5° | 109.5° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C | H6 | 109.4° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H5 | C | H6 | 109.5° | 109.4° |
| H5 | C | H7 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.4° | 109.4° |
| H8 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.4° |
| H11 | C13 | H13 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.5° |
| H17 | C17 | H19 | 109.4° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | O2 | C12 | C10 | 179.7° | 180.0° |
| C13 | O2 | C12 | C14 | 0.4° | 0.7° |
| O2 | C13 | H11 | H12 | 120.0° | 120.0° |
| O2 | C13 | H11 | H13 | 120.0° | 120.0° |
| O2 | C13 | H12 | H13 | 120.0° | 120.0° |
| O2 | C12 | C10 | O1 | 0.2° | 0.5° |
| O2 | C12 | C10 | C14 | 179.9° | 179.3° |
| O2 | C12 | C10 | C9 | 180.0° | 179.9° |
| O2 | C12 | C14 | C7 | 179.7° | 179.8° |
| C12 | O2 | C13 | H11 | 180.0° | 179.9° |
| C12 | O2 | C13 | H12 | 60.0° | 60.0° |
| C12 | O2 | C13 | H13 | 60.0° | 60.1° |
| O2 | C12 | C14 | H14 | 0.3° | 0.2° |
| C11 | O1 | C10 | C12 | 180.0° | 179.5° |
| C11 | O1 | C10 | C9 | 0.2° | 0.1° |
| O1 | C11 | H8 | H9 | 120.0° | 120.0° |
| O1 | C11 | H8 | H10 | 120.0° | 120.0° |
| O1 | C11 | H9 | H10 | 120.0° | 120.1° |
| O1 | C10 | C12 | C9 | 179.8° | 179.4° |
| O1 | C10 | C12 | C14 | 179.6° | 179.8° |
| O1 | C10 | C9 | C8 | 179.6° | 180.0° |
| C10 | O1 | C11 | H8 | 180.0° | 60.0° |
| C10 | O1 | C11 | H9 | 60.0° | 59.9° |
| C10 | O1 | C11 | H10 | 60.0° | 180.0° |
| O1 | C10 | C9 | H21 | 0.4° | 0.6° |
| C10 | C12 | C14 | C7 | 0.2° | 0.5° |
| C12 | C10 | C9 | C8 | 0.2° | 0.6° |
| C10 | C12 | C14 | H14 | 179.8° | 179.5° |
| C12 | C10 | C9 | H21 | 179.8° | 180.0° |
| C14 | C12 | C10 | C9 | 0.2° | 0.8° |
| C12 | C14 | C7 | H14 | 180.0° | 180.0° |
| C12 | C14 | C7 | C8 | 0.4° | 0.0° |
| C12 | C14 | C7 | C6 | 178.3° | 179.7° |
| C10 | C9 | C8 | H21 | 180.0° | 179.4° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C10 | C9 | C8 | H20 | 179.9° | 180.0° |
| C14 | C7 | C8 | C9 | 0.4° | 0.3° |
| C14 | C7 | C8 | C6 | 178.8° | 179.7° |
| C14 | C7 | C6 | C5 | 144.1° | 179.7° |
| C14 | C7 | C6 | H4 | 35.9° | 0.3° |
| C14 | C7 | C8 | H20 | 179.6° | 179.7° |
| C9 | C8 | C7 | H20 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 178.4° | 179.9° |
| C8 | C7 | C6 | C5 | 34.7° | 0.0° |
| C8 | C7 | C6 | H4 | 145.3° | 179.9° |
| C8 | C7 | C14 | H14 | 179.5° | 180.0° |
| C7 | C8 | C9 | H21 | 179.9° | 179.4° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 171.7° | 180.0° |
| C7 | C6 | C5 | H3 | 8.4° | 0.0° |
| C6 | C7 | C14 | H14 | 1.7° | 0.3° |
| C6 | C7 | C8 | H20 | 1.7° | 0.0° |
| C6 | C5 | C4 | N2 | 22.2° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | N1 | 159.0° | 180.0° |
| C17 | C16 | N3 | H15 | 120.4° | 120.0° |
| C17 | C16 | N3 | H16 | 120.4° | 120.0° |
| C17 | C16 | N3 | C15 | 84.1° | 90.0° |
| C17 | C16 | N3 | C18 | 95.5° | 89.7° |
| C17 | C16 | H15 | H16 | 118.7° | 120.0° |
| C16 | C17 | H17 | H18 | 120.0° | 120.0° |
| C16 | C17 | H17 | H19 | 120.0° | 120.0° |
| C16 | C17 | H18 | H19 | 120.0° | 120.0° |
| C16 | N3 | C15 | N2 | 1.7° | 0.1° |
| C16 | N3 | C15 | C18 | 179.6° | 179.7° |
| C16 | N3 | C15 | C3 | 179.4° | 180.0° |
| C16 | N3 | C18 | O3 | 1.3° | 0.0° |
| C16 | N3 | C18 | N | 179.4° | 180.0° |
| N3 | C16 | H15 | H16 | 118.7° | 120.0° |
| N3 | C16 | C17 | H17 | 180.0° | 180.0° |
| N3 | C16 | C17 | H18 | 60.0° | 60.0° |
| N3 | C16 | C17 | H19 | 60.0° | 60.0° |
| N2 | C4 | C5 | N1 | 178.8° | 180.0° |
| C4 | N2 | C15 | N3 | 178.9° | 180.0° |
| C4 | N2 | C15 | C3 | 0.1° | 0.0° |
| N2 | C4 | N1 | C3 | 0.4° | 0.1° |
| N2 | C4 | C5 | H3 | 157.8° | 179.9° |
| N2 | C4 | N1 | H22 | 179.6° | 180.0° |
| C15 | N2 | C4 | C5 | 178.7° | 180.0° |
| C15 | N2 | C4 | N1 | 0.3° | 0.1° |
| N2 | C15 | N3 | C3 | 178.8° | 180.0° |
| N2 | C15 | N3 | C18 | 177.9° | 179.7° |
| N2 | C15 | C3 | N1 | 0.2° | 0.0° |
| N2 | C15 | C3 | C2 | 178.5° | 180.0° |
| C5 | C4 | N1 | C3 | 178.6° | 180.0° |
| C4 | C5 | C6 | H4 | 8.3° | 0.0° |
| C5 | C4 | N1 | H22 | 1.4° | 0.0° |
| C4 | N1 | C3 | C15 | 0.3° | 0.0° |
| C4 | N1 | C3 | H22 | 180.0° | 180.0° |
| C4 | N1 | C3 | C2 | 178.1° | 180.0° |
| N1 | C4 | C5 | H3 | 21.0° | 0.0° |
| C15 | N3 | C18 | O3 | 179.0° | 179.7° |
| C15 | N3 | C18 | N | 0.2° | 0.4° |
| N3 | C15 | C3 | N1 | 179.2° | 180.0° |
| N3 | C15 | C3 | C2 | 0.6° | 0.0° |
| C15 | N3 | C16 | H15 | 155.5° | 30.0° |
| C15 | N3 | C16 | H16 | 36.3° | 150.0° |
| C18 | N3 | C15 | C3 | 0.9° | 0.3° |
| N3 | C18 | O3 | N | 179.2° | 180.0° |
| N3 | C18 | N | C2 | 1.9° | 0.1° |
| N3 | C18 | N | C1 | 173.7° | 180.0° |
| C18 | N3 | C16 | H15 | 24.9° | 150.3° |
| C18 | N3 | C16 | H16 | 144.0° | 30.3° |
| C15 | C3 | N1 | C2 | 178.5° | 180.0° |
| C15 | C3 | C2 | N | 0.8° | 0.3° |
| C15 | C3 | C2 | O | 178.9° | 180.0° |
| C15 | C3 | N1 | H22 | 179.7° | 180.0° |
| O3 | C18 | N | C2 | 177.4° | 180.0° |
| O3 | C18 | N | C1 | 7.0° | 0.0° |
| C18 | N | C2 | C3 | 2.1° | 0.2° |
| C18 | N | C2 | C1 | 175.6° | 179.9° |
| C18 | N | C2 | O | 177.6° | 179.9° |
| C18 | N | C1 | C | 102.7° | 90.1° |
| C18 | N | C1 | H1 | 136.8° | 30.0° |
| C18 | N | C1 | H2 | 17.9° | 149.9° |
| N1 | C3 | C2 | N | 177.4° | 179.8° |
| N1 | C3 | C2 | O | 2.9° | 0.1° |
| C3 | C2 | N | O | 179.7° | 179.7° |
| C3 | C2 | N | C1 | 173.4° | 179.7° |
| C2 | C3 | N1 | H22 | 1.9° | 0.0° |
| C2 | N | C1 | C | 81.4° | 90.0° |
| C2 | N | C1 | H1 | 39.2° | 150.0° |
| C2 | N | C1 | H2 | 158.0° | 30.0° |
| C1 | N | C2 | O | 6.8° | 0.0° |
| N | C1 | C | H1 | 120.6° | 120.0° |
| N | C1 | C | H2 | 120.6° | 120.0° |
| N | C1 | H1 | H2 | 118.1° | 120.0° |
| N | C1 | C | H5 | 180.0° | 60.0° |
| N | C1 | C | H6 | 60.0° | 60.0° |
| N | C1 | C | H7 | 60.0° | 180.0° |
| C | C1 | H1 | H2 | 118.2° | 120.0° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H7 | 120.0° | 120.1° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| H1 | C1 | C | H5 | 59.4° | 180.0° |
| H1 | C1 | C | H6 | 179.4° | 60.0° |
| H1 | C1 | C | H7 | 60.6° | 60.0° |
| H2 | C1 | C | H5 | 59.4° | 60.0° |
| H2 | C1 | C | H6 | 60.6° | 180.0° |
| H2 | C1 | C | H7 | 179.4° | 60.0° |
| H3 | C5 | C6 | H4 | 171.6° | 179.9° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
| H8 | C11 | H9 | H10 | 119.9° | 119.9° |
| H11 | C13 | H12 | H13 | 120.0° | 120.0° |
| H15 | C16 | C17 | H17 | 59.6° | 60.0° |
| H15 | C16 | C17 | H18 | 60.4° | 60.0° |
| H15 | C16 | C17 | H19 | 179.6° | 180.0° |
| H16 | C16 | C17 | H17 | 59.6° | 60.0° |
| H16 | C16 | C17 | H18 | 179.6° | 180.0° |
| H16 | C16 | C17 | H19 | 60.4° | 59.9° |
| H17 | C17 | H18 | H19 | 120.0° | 120.0° |
| H20 | C8 | C9 | H21 | 0.1° | 0.6° |
