A1H3S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | C9 | sing | 1.34Å | 1.42Å | Aromatic |
| N10 | C11 | doub | 1.31Å | 1.22Å | Aromatic |
| C9 | C1 | doub | 1.36Å | 1.32Å | Aromatic |
| C11 | N12 | sing | 1.35Å | 1.28Å | Aromatic |
| C1 | N12 | sing | 1.38Å | 1.29Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.51Å | |
| C3 | C2 | doub | 1.40Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | O8 | sing | 1.36Å | 1.34Å | |
| O8 | C13 | sing | 1.36Å | 1.36Å | |
| C14 | C13 | doub | 1.39Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N10 | C11 | 109.5° | 109.5° |
| N10 | C9 | C1 | 103.0° | 107.9° |
| N10 | C9 | H11 | 128.5° | 126.1° |
| N10 | C11 | N12 | 108.9° | 109.0° |
| N10 | C11 | H2 | 125.5° | 125.5° |
| C9 | C1 | N12 | 107.4° | 106.5° |
| C9 | C1 | C2 | 125.9° | 126.7° |
| C1 | C9 | H11 | 128.5° | 126.1° |
| C11 | N12 | C1 | 111.3° | 107.1° |
| N12 | C11 | H2 | 125.6° | 125.5° |
| C11 | N12 | H12 | 124.4° | 126.5° |
| N12 | C1 | C2 | 126.7° | 126.8° |
| C1 | N12 | H12 | 124.3° | 126.4° |
| C1 | C2 | C3 | 123.0° | 120.1° |
| C1 | C2 | C7 | 120.8° | 120.1° |
| C2 | C3 | C4 | 121.3° | 119.9° |
| C3 | C2 | C7 | 116.2° | 119.8° |
| C2 | C3 | H1 | 119.4° | 120.0° |
| C3 | C4 | C5 | 122.9° | 120.1° |
| C4 | C3 | H1 | 119.4° | 120.1° |
| C3 | C4 | H8 | 118.6° | 119.9° |
| C2 | C7 | C6 | 122.5° | 119.9° |
| C2 | C7 | H10 | 118.7° | 120.0° |
| C4 | C5 | C6 | 117.0° | 120.2° |
| C4 | C5 | O8 | 121.1° | 119.9° |
| C5 | C4 | H8 | 118.5° | 120.0° |
| C7 | C6 | C5 | 120.1° | 120.1° |
| C7 | C6 | H9 | 119.9° | 119.9° |
| C6 | C7 | H10 | 118.8° | 120.1° |
| C6 | C5 | O8 | 121.9° | 119.9° |
| C5 | C6 | H9 | 119.9° | 120.0° |
| C5 | O8 | C13 | 124.7° | 118.0° |
| O8 | C13 | C14 | 121.5° | 120.1° |
| O8 | C13 | C18 | 121.3° | 120.1° |
| C13 | C14 | C15 | 121.6° | 120.0° |
| C14 | C13 | C18 | 117.2° | 119.9° |
| C13 | C14 | H3 | 119.2° | 120.1° |
| C14 | C15 | C16 | 120.7° | 120.0° |
| C15 | C14 | H3 | 119.2° | 120.0° |
| C14 | C15 | H4 | 119.7° | 120.0° |
| C13 | C18 | C17 | 121.7° | 120.0° |
| C13 | C18 | H7 | 119.2° | 120.0° |
| C15 | C16 | C17 | 118.6° | 120.1° |
| C16 | C15 | H4 | 119.6° | 120.0° |
| C15 | C16 | H5 | 120.7° | 119.9° |
| C18 | C17 | C16 | 120.1° | 120.0° |
| C18 | C17 | H6 | 120.0° | 120.0° |
| C17 | C18 | H7 | 119.1° | 120.0° |
| C17 | C16 | H5 | 120.7° | 119.9° |
| C16 | C17 | H6 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C9 | C1 | H11 | 180.0° | 180.0° |
| C9 | N10 | C11 | N12 | 1.0° | 0.0° |
| N10 | C9 | C1 | N12 | 1.2° | 0.1° |
| N10 | C9 | C1 | C2 | 179.7° | 179.7° |
| C9 | N10 | C11 | H2 | 179.0° | 179.9° |
| C11 | N10 | C9 | C1 | 1.4° | 0.0° |
| N10 | C11 | N12 | H2 | 180.0° | 179.9° |
| N10 | C11 | N12 | C1 | 0.2° | 0.0° |
| C11 | N10 | C9 | H11 | 178.6° | 180.0° |
| N10 | C11 | N12 | H12 | 179.8° | 179.7° |
| C9 | C1 | N12 | C11 | 0.7° | 0.1° |
| C9 | C1 | N12 | C2 | 179.1° | 179.8° |
| C9 | C1 | C2 | C3 | 26.4° | 179.4° |
| C9 | C1 | C2 | C7 | 150.5° | 0.3° |
| C9 | C1 | N12 | H12 | 179.3° | 179.7° |
| C11 | N12 | C1 | H12 | 180.0° | 179.6° |
| C11 | N12 | C1 | C2 | 179.8° | 179.7° |
| N12 | C1 | C2 | C3 | 152.6° | 0.3° |
| N12 | C1 | C2 | C7 | 30.5° | 179.9° |
| C1 | N12 | C11 | H2 | 179.8° | 180.0° |
| N12 | C1 | C9 | H11 | 178.8° | 179.9° |
| C1 | C2 | C3 | C7 | 177.0° | 179.7° |
| C1 | C2 | C3 | C4 | 179.6° | 180.0° |
| C1 | C2 | C7 | C6 | 179.8° | 179.7° |
| C1 | C2 | C3 | H1 | 0.5° | 0.1° |
| C1 | C2 | C7 | H10 | 0.2° | 0.0° |
| C2 | C1 | C9 | H11 | 0.3° | 0.3° |
| C2 | C1 | N12 | H12 | 0.2° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.9° | 0.0° |
| C3 | C2 | C7 | C6 | 2.7° | 0.5° |
| C2 | C3 | C4 | H8 | 178.1° | 180.0° |
| C3 | C2 | C7 | H10 | 177.3° | 179.7° |
| C4 | C3 | C2 | C7 | 3.4° | 0.3° |
| C3 | C4 | C5 | H8 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | O8 | 179.0° | 180.0° |
| C2 | C7 | C6 | H10 | 180.0° | 179.8° |
| C2 | C7 | C6 | C5 | 0.3° | 0.5° |
| C7 | C2 | C3 | H1 | 176.6° | 179.8° |
| C2 | C7 | C6 | H9 | 179.7° | 179.8° |
| C4 | C5 | C6 | C7 | 1.3° | 0.3° |
| C4 | C5 | C6 | O8 | 178.5° | 180.0° |
| C4 | C5 | O8 | C13 | 135.1° | 90.2° |
| C5 | C4 | C3 | H1 | 178.1° | 179.9° |
| C4 | C5 | C6 | H9 | 178.7° | 180.0° |
| C7 | C6 | C5 | H9 | 180.0° | 179.7° |
| C7 | C6 | C5 | O8 | 179.8° | 179.7° |
| C6 | C5 | O8 | C13 | 43.3° | 89.8° |
| C6 | C5 | C4 | H8 | 179.4° | 180.0° |
| C5 | C6 | C7 | H10 | 179.7° | 179.7° |
| C5 | O8 | C13 | C14 | 69.5° | 179.2° |
| C5 | O8 | C13 | C18 | 110.9° | 0.6° |
| O8 | C5 | C4 | H8 | 0.9° | 0.0° |
| O8 | C5 | C6 | H9 | 0.2° | 0.0° |
| O8 | C13 | C14 | C18 | 179.6° | 179.8° |
| O8 | C13 | C14 | C15 | 178.9° | 179.7° |
| O8 | C13 | C18 | C17 | 178.3° | 179.7° |
| O8 | C13 | C14 | H3 | 1.1° | 0.3° |
| O8 | C13 | C18 | H7 | 1.7° | 0.2° |
| C13 | C14 | C15 | H3 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C18 | C17 | 1.3° | 0.1° |
| C13 | C14 | C15 | H4 | 179.9° | 180.0° |
| C14 | C13 | C18 | H7 | 178.7° | 180.0° |
| C15 | C14 | C13 | C18 | 0.7° | 0.1° |
| C14 | C15 | C16 | H4 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C14 | C15 | C16 | H5 | 179.6° | 180.0° |
| C13 | C18 | C17 | H7 | 180.0° | 179.9° |
| C13 | C18 | C17 | C16 | 1.0° | 0.1° |
| C18 | C13 | C14 | H3 | 179.3° | 179.9° |
| C13 | C18 | C17 | H6 | 179.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H5 | 180.0° | 180.0° |
| C16 | C15 | C14 | H3 | 179.9° | 179.9° |
| C15 | C16 | C17 | H6 | 179.9° | 180.0° |
| C18 | C17 | C16 | H6 | 180.0° | 179.9° |
| C18 | C17 | C16 | H5 | 179.9° | 180.0° |
| C17 | C16 | C15 | H4 | 179.6° | 180.0° |
| C16 | C17 | C18 | H7 | 179.0° | 180.0° |
| H1 | C3 | C4 | H8 | 1.9° | 0.0° |
| H2 | C11 | N12 | H12 | 0.2° | 0.4° |
| H3 | C14 | C15 | H4 | 0.1° | 0.0° |
| H4 | C15 | C16 | H5 | 0.4° | 0.0° |
| H5 | C16 | C17 | H6 | 0.1° | 0.0° |
| H6 | C17 | C18 | H7 | 1.0° | 0.1° |
| H9 | C6 | C7 | H10 | 0.4° | 0.0° |
