A1H4S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL23 | C22 | sing | 1.74Å | 1.73Å | |
| CL25 | C24 | sing | 1.74Å | 1.72Å | |
| C22 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | N7 | sing | 1.36Å | 1.36Å | Aromatic |
| C6 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| N7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C5 | sing | 1.48Å | 1.48Å | |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C4 | doub | 1.41Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | N15 | sing | 1.47Å | 1.49Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | N12 | sing | 1.47Å | 1.47Å | |
| N3 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N15 | C14 | sing | 1.47Å | 1.49Å | |
| C10 | C2 | sing | 1.39Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| N12 | C11 | sing | 1.47Å | 1.47Å | |
| N12 | C13 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | sing | 1.09Å | 1.10Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C6 | H29 | sing | 1.08Å | 1.08Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C13 | H35 | sing | 1.09Å | 1.10Å | |
| C13 | H34 | sing | 1.09Å | 1.10Å | |
| C14 | H37 | sing | 1.09Å | 1.10Å | |
| C14 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H41 | sing | 1.09Å | 1.10Å | |
| C16 | H40 | sing | 1.09Å | 1.10Å | |
| C19 | H44 | sing | 1.08Å | 1.08Å | |
| C21 | H46 | sing | 1.08Å | 1.08Å | |
| N7 | H30 | sing | 0.97Å | 1.00Å | |
| C9 | H31 | sing | 1.08Å | 1.08Å | |
| N15 | H39 | sing | 1.01Å | 1.00Å | |
| C17 | H43 | sing | 1.09Å | 1.10Å | |
| C17 | H42 | sing | 1.09Å | 1.10Å | |
| C20 | H45 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL23 | C22 | C24 | 120.5° | 119.9° |
| CL23 | C22 | C21 | 119.0° | 120.0° |
| CL25 | C24 | C22 | 120.4° | 120.1° |
| CL25 | C24 | C18 | 119.6° | 120.1° |
| C24 | C22 | C21 | 120.5° | 120.1° |
| C22 | C24 | C18 | 120.0° | 119.8° |
| C22 | C21 | C20 | 120.0° | 120.2° |
| C22 | C21 | H46 | 120.0° | 119.9° |
| C24 | C18 | C5 | 121.1° | 120.1° |
| C24 | C18 | C19 | 118.8° | 119.7° |
| N7 | C6 | C5 | 108.0° | 109.8° |
| C6 | N7 | C8 | 109.0° | 110.1° |
| N7 | C6 | H29 | 126.0° | 125.1° |
| C6 | N7 | H30 | 125.5° | 125.0° |
| C6 | C5 | C18 | 124.0° | 126.6° |
| C6 | C5 | C4 | 107.7° | 106.8° |
| C5 | C6 | H29 | 126.0° | 125.1° |
| C21 | C20 | C19 | 119.8° | 120.2° |
| C20 | C21 | H46 | 120.0° | 119.9° |
| C21 | C20 | H45 | 120.1° | 119.9° |
| N7 | C8 | C4 | 108.0° | 107.5° |
| N7 | C8 | C9 | 131.4° | 133.5° |
| C8 | N7 | H30 | 125.5° | 124.9° |
| C5 | C18 | C19 | 120.0° | 120.2° |
| C18 | C5 | C4 | 128.3° | 126.6° |
| C18 | C19 | C20 | 120.9° | 119.9° |
| C18 | C19 | H44 | 119.6° | 120.0° |
| C5 | C4 | C8 | 107.3° | 105.9° |
| C5 | C4 | N3 | 129.9° | 133.7° |
| C20 | C19 | H44 | 119.5° | 120.0° |
| C19 | C20 | H45 | 120.1° | 119.9° |
| C4 | C8 | C9 | 120.6° | 118.9° |
| C8 | C4 | N3 | 122.8° | 120.4° |
| C8 | C9 | C10 | 118.6° | 118.3° |
| C8 | C9 | H31 | 120.7° | 120.8° |
| C4 | N3 | C2 | 117.6° | 121.4° |
| C17 | C16 | N15 | 110.2° | 109.4° |
| C16 | C17 | N12 | 110.6° | 109.3° |
| C17 | C16 | H41 | 109.3° | 109.5° |
| C17 | C16 | H40 | 109.3° | 109.4° |
| C16 | C17 | H43 | 109.2° | 109.5° |
| C16 | C17 | H42 | 109.2° | 109.5° |
| C16 | N15 | C14 | 111.6° | 110.9° |
| N15 | C16 | H41 | 109.3° | 109.5° |
| N15 | C16 | H40 | 109.3° | 109.5° |
| C16 | N15 | H39 | 108.9° | 111.0° |
| C9 | C10 | C2 | 118.1° | 119.7° |
| C9 | C10 | C11 | 120.5° | 120.2° |
| C10 | C9 | H31 | 120.7° | 120.8° |
| C17 | N12 | C11 | 112.4° | 111.0° |
| C17 | N12 | C13 | 109.2° | 110.9° |
| N12 | C17 | H43 | 109.2° | 109.5° |
| N12 | C17 | H42 | 109.2° | 109.5° |
| N3 | C2 | C10 | 122.2° | 121.2° |
| N3 | C2 | C1 | 115.8° | 119.4° |
| N15 | C14 | C13 | 110.4° | 109.4° |
| N15 | C14 | H37 | 109.2° | 109.5° |
| N15 | C14 | H36 | 109.2° | 109.5° |
| C14 | N15 | H39 | 108.9° | 111.0° |
| C2 | C10 | C11 | 121.4° | 120.2° |
| C10 | C2 | C1 | 122.1° | 119.4° |
| C10 | C11 | N12 | 114.6° | 109.5° |
| C10 | C11 | H32 | 108.2° | 109.5° |
| C10 | C11 | H33 | 108.2° | 109.5° |
| C2 | C1 | H28 | 109.5° | 109.4° |
| C2 | C1 | H26 | 109.5° | 109.5° |
| C2 | C1 | H27 | 109.4° | 109.5° |
| C11 | N12 | C13 | 109.7° | 111.0° |
| N12 | C11 | H32 | 108.2° | 109.5° |
| N12 | C11 | H33 | 108.2° | 109.5° |
| N12 | C13 | C14 | 111.3° | 109.4° |
| N12 | C13 | H35 | 109.0° | 109.4° |
| N12 | C13 | H34 | 109.0° | 109.5° |
| C14 | C13 | H35 | 109.0° | 109.4° |
| C14 | C13 | H34 | 109.0° | 109.5° |
| C13 | C14 | H37 | 109.3° | 109.4° |
| C13 | C14 | H36 | 109.2° | 109.5° |
| H28 | C1 | H26 | 109.4° | 109.5° |
| H28 | C1 | H27 | 109.5° | 109.5° |
| H26 | C1 | H27 | 109.5° | 109.5° |
| H32 | C11 | H33 | 109.4° | 109.5° |
| H35 | C13 | H34 | 109.5° | 109.6° |
| H37 | C14 | H36 | 109.5° | 109.5° |
| H41 | C16 | H40 | 109.5° | 109.5° |
| H43 | C17 | H42 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL23 | C22 | C24 | CL25 | 0.0° | 0.2° |
| CL23 | C22 | C24 | C21 | 180.0° | 179.8° |
| CL23 | C22 | C24 | C18 | 180.0° | 180.0° |
| CL23 | C22 | C21 | C20 | 180.0° | 180.0° |
| CL23 | C22 | C21 | H46 | 0.0° | 0.0° |
| CL25 | C24 | C22 | C18 | 180.0° | 179.8° |
| CL25 | C24 | C22 | C21 | 180.0° | 180.0° |
| CL25 | C24 | C18 | C5 | 0.0° | 0.2° |
| CL25 | C24 | C18 | C19 | 180.0° | 179.8° |
| C24 | C22 | C21 | C20 | 0.0° | 0.2° |
| C22 | C24 | C18 | C5 | 180.0° | 180.0° |
| C22 | C24 | C18 | C19 | 0.1° | 0.0° |
| C24 | C22 | C21 | H46 | 180.0° | 179.8° |
| C21 | C22 | C24 | C18 | 0.0° | 0.2° |
| C22 | C21 | C20 | H46 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.0° | 0.0° |
| C22 | C21 | C20 | H45 | 179.9° | 180.0° |
| C24 | C18 | C5 | C6 | 62.7° | 115.0° |
| C24 | C18 | C5 | C19 | 180.0° | 180.0° |
| C24 | C18 | C5 | C4 | 117.2° | 65.0° |
| C24 | C18 | C19 | C20 | 0.1° | 0.2° |
| C24 | C18 | C19 | H44 | 179.9° | 180.0° |
| N7 | C6 | C5 | H29 | 180.0° | 179.9° |
| C6 | N7 | C8 | H30 | 180.0° | 180.0° |
| N7 | C6 | C5 | C18 | 179.9° | 180.0° |
| N7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | N7 | C8 | C4 | 0.0° | 0.0° |
| C6 | N7 | C8 | C9 | 180.0° | 179.7° |
| C5 | C6 | N7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C18 | C4 | 179.9° | 180.0° |
| C6 | C5 | C18 | C19 | 117.3° | 65.0° |
| C6 | C5 | C4 | C8 | 0.1° | 0.1° |
| C6 | C5 | C4 | N3 | 180.0° | 180.0° |
| C5 | C6 | N7 | H30 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.2° |
| C21 | C20 | C19 | H45 | 180.0° | 179.9° |
| C21 | C20 | C19 | H44 | 179.9° | 179.9° |
| N7 | C8 | C4 | C5 | 0.0° | 0.0° |
| N7 | C8 | C4 | C9 | 180.0° | 179.8° |
| N7 | C8 | C4 | N3 | 180.0° | 180.0° |
| N7 | C8 | C9 | C10 | 180.0° | 179.9° |
| C8 | N7 | C6 | H29 | 180.0° | 179.9° |
| N7 | C8 | C9 | H31 | 0.0° | 0.4° |
| C5 | C18 | C19 | C20 | 180.0° | 179.8° |
| C18 | C5 | C4 | C8 | 179.9° | 180.0° |
| C18 | C5 | C4 | N3 | 0.1° | 0.0° |
| C18 | C5 | C6 | H29 | 0.0° | 0.1° |
| C5 | C18 | C19 | H44 | 0.0° | 0.1° |
| C19 | C18 | C5 | C4 | 62.8° | 115.0° |
| C18 | C19 | C20 | H44 | 180.0° | 179.7° |
| C18 | C19 | C20 | H45 | 179.9° | 179.7° |
| C5 | C4 | C8 | N3 | 179.9° | 179.9° |
| C5 | C4 | C8 | C9 | 180.0° | 179.7° |
| C5 | C4 | N3 | C2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H29 | 179.9° | 179.9° |
| C19 | C20 | C21 | H46 | 180.0° | 180.0° |
| C4 | C8 | C9 | C10 | 0.0° | 0.2° |
| C8 | C4 | N3 | C2 | 0.0° | 0.0° |
| C4 | C8 | N7 | H30 | 180.0° | 180.0° |
| C4 | C8 | C9 | H31 | 180.0° | 179.9° |
| C9 | C8 | C4 | N3 | 0.0° | 0.2° |
| C8 | C9 | C10 | H31 | 180.0° | 179.7° |
| C8 | C9 | C10 | C2 | 0.0° | 0.0° |
| C8 | C9 | C10 | C11 | 180.0° | 180.0° |
| C9 | C8 | N7 | H30 | 0.0° | 0.3° |
| C4 | N3 | C2 | C10 | 0.0° | 0.3° |
| C4 | N3 | C2 | C1 | 180.0° | 180.0° |
| C17 | C16 | N15 | H41 | 120.1° | 120.0° |
| C17 | C16 | N15 | H40 | 120.1° | 119.9° |
| C16 | C17 | N12 | H43 | 120.2° | 119.9° |
| C16 | C17 | N12 | H42 | 120.2° | 120.0° |
| C17 | C16 | N15 | C14 | 54.8° | 59.4° |
| C16 | C17 | N12 | C11 | 177.5° | 176.8° |
| C16 | C17 | N12 | C13 | 60.6° | 59.3° |
| C17 | C16 | H41 | H40 | 119.7° | 120.0° |
| C17 | C16 | N15 | H39 | 65.5° | 64.4° |
| C16 | C17 | H43 | H42 | 119.5° | 120.1° |
| N15 | C16 | C17 | N12 | 58.4° | 58.4° |
| C16 | N15 | C14 | H39 | 120.3° | 123.9° |
| C16 | N15 | C14 | C13 | 53.5° | 59.3° |
| C16 | N15 | C14 | H37 | 173.6° | 60.6° |
| C16 | N15 | C14 | H36 | 66.7° | 179.3° |
| N15 | C16 | H41 | H40 | 119.7° | 120.1° |
| N15 | C16 | C17 | H43 | 178.6° | 178.3° |
| N15 | C16 | C17 | H42 | 61.7° | 61.5° |
| C9 | C10 | C2 | N3 | 0.0° | 0.3° |
| C9 | C10 | C2 | C11 | 180.0° | 180.0° |
| C9 | C10 | C2 | C1 | 180.0° | 180.0° |
| C9 | C10 | C11 | N12 | 38.3° | 105.8° |
| C9 | C10 | C11 | H32 | 82.5° | 134.2° |
| C9 | C10 | C11 | H33 | 159.0° | 14.2° |
| C17 | N12 | C11 | C10 | 61.4° | 72.0° |
| C17 | N12 | C11 | C13 | 121.7° | 123.8° |
| C17 | N12 | C13 | C14 | 59.6° | 59.3° |
| C17 | N12 | C11 | H32 | 177.8° | 168.1° |
| C17 | N12 | C11 | H33 | 59.4° | 48.0° |
| C17 | N12 | C13 | H35 | 179.8° | 60.6° |
| C17 | N12 | C13 | H34 | 60.7° | 179.3° |
| N12 | C17 | C16 | H41 | 178.5° | 61.6° |
| N12 | C17 | C16 | H40 | 61.7° | 178.4° |
| N12 | C17 | H43 | H42 | 119.5° | 120.1° |
| N3 | C2 | C10 | C1 | 180.0° | 179.7° |
| N3 | C2 | C10 | C11 | 180.0° | 179.7° |
| N3 | C2 | C1 | H28 | 0.0° | 95.8° |
| N3 | C2 | C1 | H26 | 120.0° | 24.2° |
| N3 | C2 | C1 | H27 | 120.0° | 144.2° |
| N15 | C14 | C13 | N12 | 56.0° | 58.4° |
| N15 | C14 | C13 | H37 | 120.1° | 120.0° |
| N15 | C14 | C13 | H36 | 120.1° | 120.0° |
| N15 | C14 | C13 | H35 | 176.3° | 61.5° |
| N15 | C14 | C13 | H34 | 64.2° | 178.4° |
| N15 | C14 | H37 | H36 | 119.6° | 120.1° |
| C14 | N15 | C16 | H41 | 174.9° | 60.6° |
| C14 | N15 | C16 | H40 | 65.3° | 179.3° |
| C2 | C10 | C11 | N12 | 141.8° | 74.2° |
| C10 | C2 | C1 | H28 | 180.0° | 84.5° |
| C10 | C2 | C1 | H26 | 60.0° | 155.6° |
| C10 | C2 | C1 | H27 | 60.0° | 35.5° |
| C2 | C10 | C11 | H32 | 97.5° | 45.8° |
| C2 | C10 | C11 | H33 | 21.0° | 165.8° |
| C2 | C10 | C9 | H31 | 180.0° | 179.7° |
| C11 | C10 | C2 | C1 | 0.0° | 0.0° |
| C10 | C11 | N12 | H32 | 120.8° | 120.0° |
| C10 | C11 | N12 | H33 | 120.8° | 120.0° |
| C10 | C11 | N12 | C13 | 176.9° | 164.2° |
| C10 | C11 | H32 | H33 | 117.7° | 120.0° |
| C11 | C10 | C9 | H31 | 0.0° | 0.3° |
| C2 | C1 | H28 | H26 | 120.0° | 120.0° |
| C2 | C1 | H28 | H27 | 120.0° | 120.0° |
| C2 | C1 | H26 | H27 | 120.0° | 120.0° |
| C11 | N12 | C13 | C14 | 176.8° | 176.8° |
| N12 | C11 | H32 | H33 | 117.6° | 120.0° |
| C11 | N12 | C13 | H35 | 56.6° | 63.3° |
| C11 | N12 | C13 | H34 | 62.9° | 56.8° |
| C11 | N12 | C17 | H43 | 57.3° | 56.9° |
| C11 | N12 | C17 | H42 | 62.4° | 63.2° |
| N12 | C13 | C14 | H35 | 120.3° | 119.9° |
| N12 | C13 | C14 | H34 | 120.3° | 120.0° |
| C13 | N12 | C11 | H32 | 56.1° | 44.2° |
| C13 | N12 | C11 | H33 | 62.3° | 75.8° |
| N12 | C13 | H35 | H34 | 119.2° | 120.0° |
| N12 | C13 | C14 | H37 | 176.1° | 61.6° |
| N12 | C13 | C14 | H36 | 64.1° | 178.4° |
| C13 | N12 | C17 | H43 | 179.2° | 179.2° |
| C13 | N12 | C17 | H42 | 59.6° | 60.7° |
| C14 | C13 | H35 | H34 | 119.1° | 120.1° |
| C13 | C14 | H37 | H36 | 119.6° | 120.0° |
| C13 | C14 | N15 | H39 | 66.9° | 64.5° |
| H28 | C1 | H26 | H27 | 120.0° | 120.1° |
| H29 | C6 | N7 | H30 | 0.0° | 0.1° |
| H35 | C13 | C14 | H37 | 63.6° | 178.5° |
| H35 | C13 | C14 | H36 | 56.2° | 58.5° |
| H34 | C13 | C14 | H37 | 55.9° | 58.4° |
| H34 | C13 | C14 | H36 | 175.6° | 61.6° |
| H37 | C14 | N15 | H39 | 53.3° | 175.5° |
| H36 | C14 | N15 | H39 | 173.0° | 55.5° |
| H41 | C16 | N15 | H39 | 54.6° | 175.6° |
| H41 | C16 | C17 | H43 | 61.3° | 58.3° |
| H41 | C16 | C17 | H42 | 58.4° | 178.5° |
| H40 | C16 | N15 | H39 | 174.4° | 55.5° |
| H40 | C16 | C17 | H43 | 58.5° | 61.7° |
| H40 | C16 | C17 | H42 | 178.2° | 58.4° |
| H44 | C19 | C20 | H45 | 0.1° | 0.0° |
| H46 | C21 | C20 | H45 | 0.0° | 0.1° |
