A1H00
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | O6 | sing | 1.36Å | 1.39Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.41Å | 1.39Å | Aromatic |
| C13 | N1 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C17 | sing | 1.46Å | 1.43Å | Aromatic |
| C16 | C17 | doub | 1.34Å | 1.36Å | Aromatic |
| C16 | C18 | sing | 1.51Å | 1.50Å | |
| C16 | N1 | sing | 1.37Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.38Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.39Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | O3 | sing | 1.36Å | 1.38Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.78Å | |
| C7 | O1 | sing | 1.43Å | 1.42Å | |
| C8 | O2 | sing | 1.43Å | 1.43Å | |
| C9 | O3 | sing | 1.43Å | 1.43Å | |
| O4 | S1 | doub | 1.42Å | 1.46Å | |
| O5 | S1 | doub | 1.42Å | 1.46Å | |
| O6 | S1 | sing | 1.52Å | 1.63Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.4° | 120.1° |
| C1 | C2 | C3 | 120.0° | 119.9° |
| C1 | C2 | O1 | 120.5° | 120.1° |
| C2 | C1 | H11 | 119.8° | 120.0° |
| C1 | C6 | C5 | 119.8° | 120.2° |
| C1 | C6 | S1 | 118.9° | 119.9° |
| C6 | C1 | H11 | 119.8° | 119.9° |
| C11 | C10 | C15 | 122.1° | 120.2° |
| C11 | C10 | O6 | 122.2° | 119.9° |
| C10 | C11 | C12 | 120.1° | 120.6° |
| C10 | C11 | H12 | 119.9° | 119.7° |
| C15 | C10 | O6 | 115.7° | 119.9° |
| C10 | C15 | C14 | 118.0° | 119.6° |
| C10 | C15 | H9 | 121.0° | 120.2° |
| C10 | O6 | S1 | 123.1° | 114.0° |
| C11 | C12 | C13 | 117.1° | 120.0° |
| C12 | C11 | H12 | 120.0° | 119.7° |
| C11 | C12 | H13 | 121.5° | 120.0° |
| C12 | C13 | C14 | 123.4° | 119.5° |
| C12 | C13 | N1 | 129.1° | 133.4° |
| C13 | C12 | H13 | 121.5° | 120.0° |
| C14 | C13 | N1 | 107.5° | 107.1° |
| C13 | C14 | C15 | 119.2° | 119.9° |
| C13 | C14 | C17 | 108.4° | 106.1° |
| C13 | N1 | C16 | 107.2° | 109.9° |
| C13 | N1 | H1 | 126.4° | 125.0° |
| C15 | C14 | C17 | 132.4° | 134.0° |
| C14 | C15 | H9 | 121.0° | 120.2° |
| C14 | C17 | C16 | 107.7° | 107.0° |
| C14 | C17 | H10 | 126.2° | 126.5° |
| C17 | C16 | C18 | 129.2° | 125.0° |
| C17 | C16 | N1 | 109.3° | 109.9° |
| C16 | C17 | H10 | 126.2° | 126.5° |
| C18 | C16 | N1 | 121.5° | 125.0° |
| C16 | C18 | H14 | 109.5° | 109.5° |
| C16 | C18 | H15 | 109.5° | 109.5° |
| C16 | C18 | H16 | 109.5° | 109.5° |
| C16 | N1 | H1 | 126.4° | 125.1° |
| C3 | C2 | O1 | 119.5° | 120.0° |
| C2 | C3 | C4 | 119.3° | 119.9° |
| C2 | C3 | O2 | 123.1° | 120.1° |
| C2 | O1 | C7 | 119.3° | 117.0° |
| C4 | C3 | O2 | 117.6° | 120.0° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C3 | C4 | O3 | 117.9° | 120.1° |
| C3 | O2 | C8 | 118.7° | 117.1° |
| C5 | C4 | O3 | 121.4° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.1° |
| C4 | C5 | H2 | 120.1° | 120.0° |
| C4 | O3 | C9 | 117.8° | 117.0° |
| C5 | C6 | S1 | 121.3° | 119.9° |
| C6 | C5 | H2 | 120.1° | 119.9° |
| C6 | S1 | O4 | 108.0° | 106.4° |
| C6 | S1 | O5 | 110.0° | 106.4° |
| C6 | S1 | O6 | 105.1° | 107.2° |
| O1 | C7 | H3 | 109.5° | 109.5° |
| O1 | C7 | H4 | 109.5° | 109.5° |
| O1 | C7 | H5 | 109.5° | 109.5° |
| O2 | C8 | H6 | 109.5° | 109.5° |
| O2 | C8 | H7 | 109.5° | 109.5° |
| O2 | C8 | H8 | 109.4° | 109.4° |
| O3 | C9 | H17 | 109.5° | 109.4° |
| O3 | C9 | H18 | 109.5° | 109.5° |
| O3 | C9 | H19 | 109.5° | 109.4° |
| O4 | S1 | O5 | 114.2° | 123.2° |
| O4 | S1 | O6 | 108.3° | 106.4° |
| O5 | S1 | O6 | 110.7° | 106.4° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H3 | C7 | H5 | 109.4° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.4° |
| H14 | C18 | H15 | 109.4° | 109.4° |
| H14 | C18 | H16 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.4° | 109.4° |
| H17 | C9 | H18 | 109.5° | 109.5° |
| H17 | C9 | H19 | 109.5° | 109.5° |
| H18 | C9 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H11 | 180.0° | 179.7° |
| C1 | C2 | C3 | O1 | 179.8° | 179.7° |
| C1 | C2 | C3 | C4 | 0.0° | 0.5° |
| C1 | C2 | C3 | O2 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | S1 | 179.8° | 180.0° |
| C1 | C2 | O1 | C7 | 48.6° | 0.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | C2 | O1 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | S1 | 179.7° | 180.0° |
| C1 | C6 | S1 | O4 | 29.1° | 23.5° |
| C1 | C6 | S1 | O5 | 154.4° | 156.5° |
| C1 | C6 | S1 | O6 | 86.4° | 90.0° |
| C1 | C6 | C5 | H2 | 179.8° | 179.9° |
| C11 | C10 | C15 | O6 | 178.6° | 179.8° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.1° |
| C11 | C10 | C15 | C14 | 0.7° | 0.1° |
| C11 | C10 | O6 | S1 | 69.9° | 90.0° |
| C11 | C10 | C15 | H9 | 179.3° | 180.0° |
| C10 | C11 | C12 | H13 | 179.7° | 180.0° |
| C15 | C10 | C11 | C12 | 0.6° | 0.1° |
| C10 | C15 | C14 | C13 | 0.5° | 0.1° |
| C10 | C15 | C14 | H9 | 180.0° | 179.8° |
| C10 | C15 | C14 | C17 | 179.9° | 179.9° |
| C15 | C10 | O6 | S1 | 111.4° | 90.1° |
| C15 | C10 | C11 | H12 | 179.3° | 180.0° |
| O6 | C10 | C11 | C12 | 179.2° | 180.0° |
| O6 | C10 | C15 | C14 | 179.4° | 180.0° |
| C10 | O6 | S1 | C6 | 86.3° | 75.0° |
| C10 | O6 | S1 | O4 | 158.4° | 38.5° |
| C10 | O6 | S1 | O5 | 32.5° | 171.5° |
| O6 | C10 | C15 | H9 | 0.6° | 0.2° |
| O6 | C10 | C11 | H12 | 0.8° | 0.1° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | N1 | 179.8° | 180.0° |
| C12 | C13 | C14 | N1 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C12 | C13 | C14 | C17 | 179.9° | 180.0° |
| C12 | C13 | N1 | C16 | 179.9° | 179.7° |
| C12 | C13 | N1 | H1 | 0.1° | 0.1° |
| C13 | C12 | C11 | H12 | 179.6° | 180.0° |
| C13 | C14 | C15 | C17 | 179.6° | 180.0° |
| C13 | C14 | C17 | C16 | 0.0° | 0.3° |
| C14 | C13 | N1 | C16 | 0.1° | 0.2° |
| C14 | C13 | N1 | H1 | 179.9° | 179.9° |
| C13 | C14 | C15 | H9 | 179.5° | 179.9° |
| C13 | C14 | C17 | H10 | 180.0° | 180.0° |
| C14 | C13 | C12 | H13 | 179.9° | 179.9° |
| N1 | C13 | C14 | C15 | 179.7° | 180.0° |
| N1 | C13 | C14 | C17 | 0.0° | 0.0° |
| C13 | N1 | C16 | C17 | 0.1° | 0.4° |
| C13 | N1 | C16 | C18 | 179.8° | 180.0° |
| C13 | N1 | C16 | H1 | 180.0° | 179.8° |
| N1 | C13 | C12 | H13 | 0.2° | 0.1° |
| C15 | C14 | C17 | C16 | 179.6° | 179.7° |
| C15 | C14 | C17 | H10 | 0.4° | 0.0° |
| C14 | C17 | C16 | H10 | 180.0° | 179.7° |
| C14 | C17 | C16 | C18 | 179.7° | 180.0° |
| C14 | C17 | C16 | N1 | 0.1° | 0.4° |
| C17 | C14 | C15 | H9 | 0.1° | 0.1° |
| C17 | C16 | C18 | N1 | 179.6° | 179.5° |
| C17 | C16 | N1 | H1 | 179.9° | 179.8° |
| C17 | C16 | C18 | H14 | 90.2° | 90.0° |
| C17 | C16 | C18 | H15 | 149.8° | 150.0° |
| C17 | C16 | C18 | H16 | 29.8° | 30.0° |
| C18 | C16 | N1 | H1 | 0.2° | 0.2° |
| C18 | C16 | C17 | H10 | 0.3° | 0.2° |
| C16 | C18 | H14 | H15 | 120.0° | 120.0° |
| C16 | C18 | H14 | H16 | 120.0° | 120.0° |
| C16 | C18 | H15 | H16 | 120.0° | 120.0° |
| N1 | C16 | C17 | H10 | 180.0° | 179.8° |
| N1 | C16 | C18 | H14 | 90.2° | 90.4° |
| N1 | C16 | C18 | H15 | 29.8° | 29.5° |
| N1 | C16 | C18 | H16 | 149.8° | 149.5° |
| C2 | C3 | C4 | O2 | 179.8° | 179.5° |
| C2 | C3 | C4 | C5 | 0.0° | 0.6° |
| C2 | C3 | C4 | O3 | 180.0° | 179.7° |
| C3 | C2 | O1 | C7 | 131.6° | 179.7° |
| C2 | C3 | O2 | C8 | 62.7° | 90.0° |
| C3 | C2 | C1 | H11 | 180.0° | 180.0° |
| O1 | C2 | C3 | C4 | 179.8° | 179.7° |
| O1 | C2 | C3 | O2 | 0.4° | 0.2° |
| C2 | O1 | C7 | H3 | 180.0° | 59.9° |
| C2 | O1 | C7 | H4 | 60.0° | 60.0° |
| C2 | O1 | C7 | H5 | 60.0° | 180.0° |
| O1 | C2 | C1 | H11 | 0.2° | 0.3° |
| C3 | C4 | C5 | O3 | 179.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | O2 | C8 | 117.1° | 90.6° |
| C3 | C4 | O3 | C9 | 146.1° | 179.7° |
| C3 | C4 | C5 | H2 | 179.9° | 179.8° |
| O2 | C3 | C4 | C5 | 179.8° | 179.9° |
| O2 | C3 | C4 | O3 | 0.3° | 0.2° |
| C3 | O2 | C8 | H6 | 180.0° | 180.0° |
| C3 | O2 | C8 | H7 | 60.0° | 59.9° |
| C3 | O2 | C8 | H8 | 60.0° | 60.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | S1 | 179.9° | 180.0° |
| C5 | C4 | O3 | C9 | 33.8° | 0.0° |
| O3 | C4 | C5 | C6 | 180.0° | 180.0° |
| O3 | C4 | C5 | H2 | 0.0° | 0.1° |
| C4 | O3 | C9 | H17 | 180.0° | 60.0° |
| C4 | O3 | C9 | H18 | 60.0° | 60.0° |
| C4 | O3 | C9 | H19 | 60.0° | 180.0° |
| C5 | C6 | S1 | O4 | 151.1° | 156.5° |
| C5 | C6 | S1 | O5 | 25.9° | 23.6° |
| C5 | C6 | S1 | O6 | 93.4° | 90.0° |
| C5 | C6 | C1 | H11 | 179.9° | 179.8° |
| C6 | S1 | O4 | O5 | 122.8° | 123.0° |
| C6 | S1 | O4 | O6 | 113.4° | 114.1° |
| C6 | S1 | O5 | O6 | 115.8° | 114.1° |
| S1 | C6 | C5 | H2 | 0.1° | 0.1° |
| S1 | C6 | C1 | H11 | 0.2° | 0.3° |
| O1 | C7 | H3 | H4 | 120.0° | 120.0° |
| O1 | C7 | H3 | H5 | 120.0° | 120.0° |
| O1 | C7 | H4 | H5 | 120.0° | 120.0° |
| O2 | C8 | H6 | H7 | 120.0° | 120.1° |
| O2 | C8 | H6 | H8 | 120.0° | 120.0° |
| O2 | C8 | H7 | H8 | 120.0° | 119.9° |
| O3 | C9 | H17 | H18 | 120.0° | 120.0° |
| O3 | C9 | H17 | H19 | 120.0° | 119.9° |
| O3 | C9 | H18 | H19 | 120.0° | 120.0° |
| O4 | S1 | O5 | O6 | 122.5° | 123.0° |
| H3 | C7 | H4 | H5 | 120.0° | 120.0° |
| H6 | C8 | H7 | H8 | 120.0° | 120.0° |
| H12 | C11 | C12 | H13 | 0.4° | 0.1° |
| H14 | C18 | H15 | H16 | 119.9° | 120.0° |
| H17 | C9 | H18 | H19 | 120.0° | 120.0° |
