A1H4O
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 | 1.71Å | |
| C22 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | N15 | sing | 1.37Å | 1.36Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| N15 | C16 | sing | 1.38Å | 1.36Å | Aromatic |
| C18 | C13 | sing | 1.48Å | 1.48Å | |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.47Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C12 | doub | 1.41Å | 1.36Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | N11 | sing | 1.33Å | 1.37Å | Aromatic |
| C17 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| N11 | C10 | doub | 1.31Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | N6 | sing | 1.40Å | 1.42Å | |
| C5 | N6 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| N6 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| N3 | C2 | sing | 1.47Å | 1.50Å | |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| C8 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | H31 | sing | 1.09Å | 1.10Å | |
| C1 | H30 | sing | 1.09Å | 1.10Å | |
| C1 | H32 | sing | 1.09Å | 1.10Å | |
| C5 | H35 | sing | 1.09Å | 1.10Å | |
| C5 | H36 | sing | 1.09Å | 1.10Å | |
| C7 | H38 | sing | 1.09Å | 1.10Å | |
| C7 | H37 | sing | 1.09Å | 1.10Å | |
| C8 | H39 | sing | 1.09Å | 1.10Å | |
| C8 | H40 | sing | 1.09Å | 1.10Å | |
| C10 | H41 | sing | 1.08Å | 1.08Å | |
| C14 | H42 | sing | 1.08Å | 1.08Å | |
| C19 | H44 | sing | 1.08Å | 1.08Å | |
| C21 | H46 | sing | 1.08Å | 1.08Å | |
| N3 | H28 | sing | 1.01Å | 1.00Å | |
| N3 | H27 | sing | 1.01Å | 1.00Å | |
| C4 | H33 | sing | 1.09Å | 1.10Å | |
| C4 | H34 | sing | 1.09Å | 1.10Å | |
| N15 | H29 | sing | 0.97Å | 1.00Å | |
| C17 | H43 | sing | 1.08Å | 1.08Å | |
| C20 | H45 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL23 | C22 | C24 | 119.2° | 119.9° |
| CL23 | C22 | C21 | 120.1° | 120.0° |
| CL25 | C24 | C22 | 118.7° | 120.1° |
| CL25 | C24 | C18 | 121.0° | 120.1° |
| C24 | C22 | C21 | 120.7° | 120.1° |
| C22 | C24 | C18 | 120.2° | 119.9° |
| C22 | C21 | C20 | 119.7° | 120.2° |
| C22 | C21 | H46 | 120.1° | 119.9° |
| C24 | C18 | C13 | 121.6° | 120.1° |
| C24 | C18 | C19 | 118.7° | 119.7° |
| N15 | C14 | C13 | 107.4° | 109.7° |
| C14 | N15 | C16 | 109.1° | 110.1° |
| N15 | C14 | H42 | 126.3° | 125.2° |
| C14 | N15 | H29 | 125.5° | 124.9° |
| C14 | C13 | C18 | 125.0° | 126.6° |
| C14 | C13 | C12 | 107.7° | 106.8° |
| C13 | C14 | H42 | 126.3° | 125.1° |
| C21 | C20 | C19 | 119.8° | 120.2° |
| C20 | C21 | H46 | 120.2° | 119.9° |
| C21 | C20 | H45 | 120.1° | 119.9° |
| N15 | C16 | C12 | 108.1° | 107.6° |
| N15 | C16 | C17 | 131.4° | 133.4° |
| C16 | N15 | H29 | 125.4° | 125.0° |
| C13 | C18 | C19 | 119.7° | 120.1° |
| C18 | C13 | C12 | 127.2° | 126.6° |
| C18 | C19 | C20 | 120.8° | 119.9° |
| C18 | C19 | H44 | 119.6° | 120.0° |
| C13 | C12 | C16 | 107.7° | 105.8° |
| C13 | C12 | N11 | 129.3° | 133.6° |
| C20 | C19 | H44 | 119.6° | 120.1° |
| C19 | C20 | H45 | 120.1° | 119.9° |
| C12 | C16 | C17 | 120.5° | 119.0° |
| C16 | C12 | N11 | 123.1° | 120.6° |
| C16 | C17 | C9 | 117.8° | 118.3° |
| C16 | C17 | H43 | 121.1° | 120.8° |
| C12 | N11 | C10 | 116.1° | 121.5° |
| C17 | C9 | C10 | 118.4° | 119.5° |
| C17 | C9 | N6 | 121.4° | 120.3° |
| C9 | C17 | H43 | 121.1° | 120.9° |
| N11 | C10 | C9 | 124.2° | 121.1° |
| N11 | C10 | H41 | 117.9° | 119.4° |
| C10 | C9 | N6 | 120.2° | 120.2° |
| C9 | C10 | H41 | 117.9° | 119.4° |
| C9 | N6 | C5 | 116.1° | 111.0° |
| C9 | N6 | C7 | 118.5° | 111.0° |
| N6 | C5 | C4 | 110.8° | 109.5° |
| C5 | N6 | C7 | 109.6° | 111.2° |
| N6 | C5 | H35 | 109.2° | 109.5° |
| N6 | C5 | H36 | 109.2° | 109.4° |
| C5 | C4 | C2 | 112.2° | 109.2° |
| C4 | C5 | H35 | 109.1° | 109.5° |
| C4 | C5 | H36 | 109.1° | 109.4° |
| C5 | C4 | H33 | 108.8° | 109.5° |
| C5 | C4 | H34 | 108.8° | 109.6° |
| N6 | C7 | C8 | 110.3° | 109.5° |
| N6 | C7 | H38 | 109.3° | 109.4° |
| N6 | C7 | H37 | 109.3° | 109.5° |
| C7 | C8 | C2 | 111.9° | 109.3° |
| C8 | C7 | H38 | 109.3° | 109.5° |
| C8 | C7 | H37 | 109.3° | 109.5° |
| C7 | C8 | H39 | 108.8° | 109.5° |
| C7 | C8 | H40 | 108.9° | 109.5° |
| N3 | C2 | C4 | 110.5° | 109.6° |
| N3 | C2 | C8 | 110.0° | 109.5° |
| N3 | C2 | C1 | 106.3° | 109.5° |
| C2 | N3 | H28 | 109.5° | 111.0° |
| C2 | N3 | H27 | 109.5° | 111.0° |
| C4 | C2 | C8 | 108.3° | 109.2° |
| C4 | C2 | C1 | 110.0° | 109.5° |
| C2 | C4 | H33 | 108.8° | 109.5° |
| C2 | C4 | H34 | 108.8° | 109.5° |
| C8 | C2 | C1 | 111.7° | 109.5° |
| C2 | C8 | H39 | 108.9° | 109.5° |
| C2 | C8 | H40 | 108.9° | 109.5° |
| C2 | C1 | H31 | 109.5° | 109.5° |
| C2 | C1 | H30 | 109.5° | 109.5° |
| C2 | C1 | H32 | 109.5° | 109.5° |
| H31 | C1 | H30 | 109.5° | 109.4° |
| H31 | C1 | H32 | 109.5° | 109.4° |
| H30 | C1 | H32 | 109.4° | 109.5° |
| H35 | C5 | H36 | 109.5° | 109.4° |
| H38 | C7 | H37 | 109.5° | 109.4° |
| H39 | C8 | H40 | 109.4° | 109.5° |
| H28 | N3 | H27 | 109.4° | 111.0° |
| H33 | C4 | H34 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL23 | C22 | C24 | CL25 | 0.4° | 0.3° |
| CL23 | C22 | C24 | C21 | 179.2° | 179.7° |
| CL23 | C22 | C24 | C18 | 179.7° | 180.0° |
| CL23 | C22 | C21 | C20 | 179.0° | 180.0° |
| CL23 | C22 | C21 | H46 | 1.0° | 0.1° |
| CL25 | C24 | C22 | C18 | 179.9° | 179.7° |
| CL25 | C24 | C22 | C21 | 179.6° | 180.0° |
| CL25 | C24 | C18 | C13 | 0.2° | 0.2° |
| CL25 | C24 | C18 | C19 | 179.1° | 179.7° |
| C24 | C22 | C21 | C20 | 0.2° | 0.3° |
| C22 | C24 | C18 | C13 | 179.9° | 179.9° |
| C22 | C24 | C18 | C19 | 1.0° | 0.0° |
| C24 | C22 | C21 | H46 | 179.8° | 179.7° |
| C21 | C22 | C24 | C18 | 0.5° | 0.3° |
| C22 | C21 | C20 | H46 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C22 | C21 | C20 | H45 | 179.8° | 180.0° |
| C24 | C18 | C13 | C14 | 62.2° | 115.0° |
| C24 | C18 | C13 | C19 | 178.8° | 180.0° |
| C24 | C18 | C13 | C12 | 116.5° | 65.0° |
| C24 | C18 | C19 | C20 | 1.0° | 0.3° |
| C24 | C18 | C19 | H44 | 179.0° | 180.0° |
| N15 | C14 | C13 | H42 | 180.0° | 180.0° |
| C14 | N15 | C16 | H29 | 180.0° | 180.0° |
| N15 | C14 | C13 | C18 | 179.6° | 180.0° |
| N15 | C14 | C13 | C12 | 0.6° | 0.0° |
| C14 | N15 | C16 | C12 | 0.2° | 0.0° |
| C14 | N15 | C16 | C17 | 179.4° | 179.7° |
| C13 | C14 | N15 | C16 | 0.3° | 0.0° |
| C14 | C13 | C18 | C12 | 178.7° | 180.0° |
| C14 | C13 | C18 | C19 | 119.0° | 65.0° |
| C14 | C13 | C12 | C16 | 0.7° | 0.0° |
| C14 | C13 | C12 | N11 | 178.9° | 180.0° |
| C13 | C14 | N15 | H29 | 179.7° | 179.9° |
| C21 | C20 | C19 | C18 | 0.4° | 0.3° |
| C21 | C20 | C19 | H45 | 180.0° | 180.0° |
| C21 | C20 | C19 | H44 | 179.6° | 180.0° |
| N15 | C16 | C12 | C13 | 0.6° | 0.0° |
| N15 | C16 | C12 | C17 | 179.6° | 179.8° |
| N15 | C16 | C12 | N11 | 178.9° | 180.0° |
| N15 | C16 | C17 | C9 | 179.4° | 179.9° |
| C16 | N15 | C14 | H42 | 179.7° | 180.0° |
| N15 | C16 | C17 | H43 | 0.6° | 0.3° |
| C13 | C18 | C19 | C20 | 179.9° | 179.8° |
| C18 | C13 | C12 | C16 | 179.6° | 180.0° |
| C18 | C13 | C12 | N11 | 2.2° | 0.0° |
| C18 | C13 | C14 | H42 | 0.4° | 0.0° |
| C13 | C18 | C19 | H44 | 0.1° | 0.0° |
| C19 | C18 | C13 | C12 | 62.3° | 115.0° |
| C18 | C19 | C20 | H44 | 180.0° | 179.8° |
| C18 | C19 | C20 | H45 | 179.6° | 179.7° |
| C13 | C12 | C16 | N11 | 178.3° | 180.0° |
| C13 | C12 | C16 | C17 | 179.1° | 179.8° |
| C13 | C12 | N11 | C10 | 179.6° | 180.0° |
| C12 | C13 | C14 | H42 | 179.4° | 180.0° |
| C19 | C20 | C21 | H46 | 179.8° | 180.0° |
| C12 | C16 | C17 | C9 | 1.1° | 0.2° |
| C16 | C12 | N11 | C10 | 1.7° | 0.0° |
| C12 | C16 | N15 | H29 | 179.8° | 179.9° |
| C12 | C16 | C17 | H43 | 178.9° | 180.0° |
| C17 | C16 | C12 | N11 | 0.8° | 0.3° |
| C16 | C17 | C9 | H43 | 180.0° | 179.8° |
| C16 | C17 | C9 | C10 | 1.9° | 0.0° |
| C16 | C17 | C9 | N6 | 178.7° | 180.0° |
| C17 | C16 | N15 | H29 | 0.6° | 0.2° |
| C12 | N11 | C10 | C9 | 0.8° | 0.3° |
| C12 | N11 | C10 | H41 | 179.1° | 180.0° |
| C17 | C9 | C10 | N11 | 0.9° | 0.3° |
| C17 | C9 | C10 | N6 | 179.5° | 180.0° |
| C17 | C9 | N6 | C5 | 121.2° | 180.0° |
| C17 | C9 | N6 | C7 | 12.6° | 55.8° |
| C17 | C9 | C10 | H41 | 179.1° | 180.0° |
| N11 | C10 | C9 | H41 | 180.0° | 179.7° |
| N11 | C10 | C9 | N6 | 179.6° | 179.7° |
| C10 | C9 | N6 | C5 | 59.3° | 0.0° |
| C10 | C9 | N6 | C7 | 166.9° | 124.2° |
| C10 | C9 | C17 | H43 | 178.1° | 179.8° |
| C9 | N6 | C5 | C7 | 137.7° | 124.1° |
| C9 | N6 | C5 | C4 | 160.6° | 174.1° |
| C9 | N6 | C7 | C8 | 161.3° | 174.1° |
| C9 | N6 | C5 | H35 | 40.4° | 65.8° |
| C9 | N6 | C5 | H36 | 79.2° | 54.2° |
| C9 | N6 | C7 | H38 | 78.6° | 54.1° |
| C9 | N6 | C7 | H37 | 41.1° | 65.8° |
| N6 | C9 | C10 | H41 | 0.4° | 0.0° |
| N6 | C9 | C17 | H43 | 1.3° | 0.2° |
| N6 | C5 | C4 | H35 | 120.2° | 120.1° |
| N6 | C5 | C4 | H36 | 120.2° | 120.0° |
| C5 | N6 | C7 | C8 | 62.2° | 61.8° |
| N6 | C5 | C4 | C2 | 57.4° | 59.2° |
| N6 | C5 | H35 | H36 | 119.5° | 119.9° |
| C5 | N6 | C7 | H38 | 58.0° | 178.2° |
| C5 | N6 | C7 | H37 | 177.7° | 58.3° |
| N6 | C5 | C4 | H33 | 63.0° | 179.1° |
| N6 | C5 | C4 | H34 | 177.8° | 60.7° |
| C4 | C5 | N6 | C7 | 61.7° | 61.8° |
| C5 | C4 | C2 | N3 | 69.3° | 62.3° |
| C5 | C4 | C2 | H33 | 120.4° | 119.9° |
| C5 | C4 | C2 | H34 | 120.4° | 120.0° |
| C5 | C4 | C2 | C8 | 51.3° | 57.7° |
| C5 | C4 | C2 | C1 | 173.6° | 177.6° |
| C4 | C5 | H35 | H36 | 119.4° | 120.0° |
| C5 | C4 | H33 | H34 | 118.8° | 120.2° |
| N6 | C7 | C8 | H38 | 120.1° | 120.0° |
| N6 | C7 | C8 | H37 | 120.1° | 120.0° |
| N6 | C7 | C8 | C2 | 58.5° | 59.2° |
| C7 | N6 | C5 | H35 | 178.1° | 58.3° |
| C7 | N6 | C5 | H36 | 58.5° | 178.2° |
| N6 | C7 | H38 | H37 | 119.6° | 119.9° |
| N6 | C7 | C8 | H39 | 178.9° | 60.8° |
| N6 | C7 | C8 | H40 | 61.9° | 179.2° |
| C7 | C8 | C2 | N3 | 69.0° | 62.3° |
| C7 | C8 | C2 | C4 | 51.9° | 57.7° |
| C7 | C8 | C2 | H39 | 120.4° | 120.0° |
| C7 | C8 | C2 | H40 | 120.4° | 119.9° |
| C7 | C8 | C2 | C1 | 173.2° | 177.6° |
| C8 | C7 | H38 | H37 | 119.7° | 120.0° |
| C7 | C8 | H39 | H40 | 118.9° | 120.0° |
| N3 | C2 | C4 | C8 | 120.6° | 119.9° |
| N3 | C2 | C4 | C1 | 117.1° | 120.2° |
| N3 | C2 | C8 | C1 | 117.8° | 120.2° |
| N3 | C2 | C1 | H31 | 180.0° | 179.9° |
| N3 | C2 | C1 | H30 | 60.0° | 59.9° |
| N3 | C2 | C1 | H32 | 60.0° | 60.2° |
| N3 | C2 | C8 | H39 | 51.4° | 177.8° |
| N3 | C2 | C8 | H40 | 170.6° | 57.6° |
| C2 | N3 | H28 | H27 | 120.0° | 123.9° |
| N3 | C2 | C4 | H33 | 170.3° | 57.7° |
| N3 | C2 | C4 | H34 | 51.1° | 177.8° |
| C4 | C2 | C8 | C1 | 121.3° | 119.9° |
| C4 | C2 | C1 | H31 | 60.3° | 59.7° |
| C4 | C2 | C1 | H30 | 59.7° | 60.3° |
| C4 | C2 | C1 | H32 | 179.7° | 179.6° |
| C2 | C4 | C5 | H35 | 177.6° | 60.8° |
| C2 | C4 | C5 | H36 | 62.8° | 179.2° |
| C4 | C2 | C8 | H39 | 172.3° | 62.3° |
| C4 | C2 | C8 | H40 | 68.5° | 177.6° |
| C4 | C2 | N3 | H28 | 180.0° | 60.2° |
| C4 | C2 | N3 | H27 | 60.0° | 63.8° |
| C2 | C4 | H33 | H34 | 118.7° | 120.1° |
| C8 | C2 | C1 | H31 | 60.0° | 60.0° |
| C8 | C2 | C1 | H30 | 180.0° | 180.0° |
| C8 | C2 | C1 | H32 | 60.0° | 60.0° |
| C2 | C8 | C7 | H38 | 61.6° | 179.2° |
| C2 | C8 | C7 | H37 | 178.6° | 60.8° |
| C2 | C8 | H39 | H40 | 118.9° | 120.1° |
| C8 | C2 | N3 | H28 | 60.4° | 179.9° |
| C8 | C2 | N3 | H27 | 179.6° | 55.9° |
| C8 | C2 | C4 | H33 | 69.1° | 177.6° |
| C8 | C2 | C4 | H34 | 171.7° | 62.3° |
| C2 | C1 | H31 | H30 | 120.0° | 120.0° |
| C2 | C1 | H31 | H32 | 120.0° | 120.0° |
| C2 | C1 | H30 | H32 | 120.0° | 120.0° |
| C1 | C2 | C8 | H39 | 66.4° | 57.6° |
| C1 | C2 | C8 | H40 | 52.8° | 62.5° |
| C1 | C2 | N3 | H28 | 60.6° | 60.0° |
| C1 | C2 | N3 | H27 | 59.3° | 176.1° |
| C1 | C2 | C4 | H33 | 53.2° | 62.5° |
| C1 | C2 | C4 | H34 | 65.9° | 57.6° |
| H31 | C1 | H30 | H32 | 120.0° | 120.0° |
| H35 | C5 | C4 | H33 | 57.2° | 59.0° |
| H35 | C5 | C4 | H34 | 62.0° | 179.3° |
| H36 | C5 | C4 | H33 | 176.8° | 60.9° |
| H36 | C5 | C4 | H34 | 57.6° | 59.3° |
| H38 | C7 | C8 | H39 | 58.8° | 59.2° |
| H38 | C7 | C8 | H40 | 178.0° | 60.8° |
| H37 | C7 | C8 | H39 | 61.0° | 179.2° |
| H37 | C7 | C8 | H40 | 58.2° | 59.1° |
| H42 | C14 | N15 | H29 | 0.3° | 0.0° |
| H44 | C19 | C20 | H45 | 0.4° | 0.0° |
| H46 | C21 | C20 | H45 | 0.2° | 0.0° |
