A1H5E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C9 | sing | 1.43Å | 1.41Å | |
| C9 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C10 | sing | 1.43Å | 1.44Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | S1 | sing | 1.81Å | 1.76Å | |
| S1 | O3 | doub | 1.42Å | 1.40Å | |
| S1 | O4 | doub | 1.42Å | 1.41Å | |
| S1 | O5 | sing | 1.52Å | 1.61Å | |
| C10 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | O6 | sing | 1.43Å | 1.41Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | O7 | sing | 1.43Å | 1.43Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | O8 | sing | 1.43Å | 1.44Å | |
| C9 | C14 | sing | 1.53Å | 1.53Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| O6 | H24 | sing | 0.97Å | 0.95Å | |
| O7 | H26 | sing | 0.97Å | 0.95Å | |
| O8 | H28 | sing | 0.97Å | 0.95Å | |
| O5 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 113.9° | 109.5° |
| C1 | C2 | H4 | 108.4° | 109.4° |
| C1 | C2 | H5 | 108.3° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C3 | C4 | 116.2° | 109.5° |
| C3 | C2 | H4 | 108.3° | 109.5° |
| C3 | C2 | H5 | 108.3° | 109.5° |
| C2 | C3 | H6 | 107.7° | 109.4° |
| C2 | C3 | H7 | 107.8° | 109.5° |
| C3 | C4 | C5 | 114.1° | 109.5° |
| C3 | C4 | H8 | 108.3° | 109.4° |
| C3 | C4 | H9 | 108.3° | 109.5° |
| C4 | C3 | H6 | 107.8° | 109.5° |
| C4 | C3 | H7 | 107.8° | 109.5° |
| C4 | C5 | C6 | 115.2° | 109.5° |
| C5 | C4 | H8 | 108.3° | 109.5° |
| C5 | C4 | H9 | 108.3° | 109.5° |
| C4 | C5 | H10 | 108.0° | 109.5° |
| C4 | C5 | H11 | 108.0° | 109.4° |
| C5 | C6 | C7 | 114.0° | 109.5° |
| C6 | C5 | H10 | 108.0° | 109.5° |
| C6 | C5 | H11 | 108.0° | 109.5° |
| C5 | C6 | H12 | 108.3° | 109.5° |
| C5 | C6 | H13 | 108.3° | 109.5° |
| C6 | C7 | C8 | 113.7° | 109.5° |
| C7 | C6 | H12 | 108.3° | 109.5° |
| C7 | C6 | H13 | 108.3° | 109.4° |
| C6 | C7 | H14 | 108.4° | 109.5° |
| C6 | C7 | H15 | 108.4° | 109.4° |
| C7 | C8 | O1 | 105.4° | 109.5° |
| C8 | C7 | H14 | 108.4° | 109.5° |
| C8 | C7 | H15 | 108.4° | 109.5° |
| C7 | C8 | H16 | 110.5° | 109.5° |
| C7 | C8 | H17 | 110.5° | 109.5° |
| C8 | O1 | C9 | 116.0° | 114.0° |
| O1 | C8 | H16 | 110.5° | 109.5° |
| O1 | C8 | H17 | 110.5° | 109.4° |
| O1 | C9 | O2 | 108.2° | 109.5° |
| O1 | C9 | C14 | 109.0° | 109.5° |
| O1 | C9 | H18 | 109.8° | 109.5° |
| C9 | O2 | C10 | 115.5° | 114.1° |
| O2 | C9 | C14 | 112.5° | 109.4° |
| O2 | C9 | H18 | 109.4° | 109.5° |
| O2 | C10 | C11 | 106.3° | 109.5° |
| O2 | C10 | C12 | 108.3° | 109.4° |
| O2 | C10 | H19 | 110.3° | 109.4° |
| C10 | C11 | S1 | 115.7° | 109.5° |
| C11 | C10 | C12 | 113.6° | 109.5° |
| C11 | C10 | H19 | 109.1° | 109.5° |
| C10 | C11 | H20 | 107.9° | 109.4° |
| C10 | C11 | H21 | 107.9° | 109.5° |
| C11 | S1 | O3 | 109.2° | 110.5° |
| C11 | S1 | O4 | 109.0° | 110.5° |
| C11 | S1 | O5 | 98.7° | 104.5° |
| S1 | C11 | H20 | 107.9° | 109.5° |
| S1 | C11 | H21 | 107.9° | 109.5° |
| O3 | S1 | O4 | 119.1° | 121.0° |
| O3 | S1 | O5 | 109.0° | 104.3° |
| O4 | S1 | O5 | 110.0° | 104.3° |
| S1 | O5 | H22 | 109.5° | 114.0° |
| C10 | C12 | O6 | 110.6° | 109.5° |
| C10 | C12 | C13 | 108.3° | 109.1° |
| C12 | C10 | H19 | 109.2° | 109.5° |
| C10 | C12 | H23 | 109.0° | 109.6° |
| O6 | C12 | C13 | 109.4° | 109.5° |
| O6 | C12 | H23 | 110.6° | 109.5° |
| C12 | O6 | H24 | 109.5° | 114.0° |
| C12 | C13 | O7 | 107.9° | 109.6° |
| C12 | C13 | C14 | 108.9° | 109.1° |
| C12 | C13 | H25 | 107.9° | 109.6° |
| C13 | C12 | H23 | 108.9° | 109.5° |
| O7 | C13 | C14 | 115.1° | 109.6° |
| O7 | C13 | H25 | 109.1° | 109.5° |
| C13 | O7 | H26 | 109.5° | 114.0° |
| C13 | C14 | O8 | 112.5° | 109.5° |
| C13 | C14 | C9 | 109.4° | 109.2° |
| C14 | C13 | H25 | 107.7° | 109.5° |
| C13 | C14 | H27 | 107.9° | 109.5° |
| O8 | C14 | C9 | 109.9° | 109.6° |
| O8 | C14 | H27 | 109.1° | 109.6° |
| C14 | O8 | H28 | 109.5° | 114.0° |
| C14 | C9 | H18 | 108.1° | 109.4° |
| C9 | C14 | H27 | 107.9° | 109.6° |
| H8 | C4 | H9 | 109.4° | 109.5° |
| H10 | C5 | H11 | 109.4° | 109.4° |
| H12 | C6 | H13 | 109.5° | 109.4° |
| H14 | C7 | H15 | 109.5° | 109.4° |
| H16 | C8 | H17 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.4° | 109.4° |
| H20 | C11 | H21 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.4° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 120.7° | 120.0° |
| C1 | C2 | C3 | H5 | 120.7° | 120.0° |
| C1 | C2 | C3 | C4 | 175.6° | 180.0° |
| C1 | C2 | H4 | H5 | 118.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 63.4° | 60.0° |
| C1 | C2 | C3 | H7 | 54.6° | 60.0° |
| C2 | C3 | C4 | H6 | 121.0° | 120.0° |
| C2 | C3 | C4 | H7 | 121.0° | 120.1° |
| C2 | C3 | C4 | C5 | 114.3° | 180.0° |
| C2 | C3 | C4 | H8 | 125.0° | 60.0° |
| C2 | C3 | C4 | H9 | 6.4° | 60.0° |
| C3 | C2 | H4 | H5 | 117.9° | 120.0° |
| C3 | C2 | C1 | H2 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C2 | C3 | H6 | H7 | 116.9° | 120.0° |
| C3 | C4 | C5 | H8 | 120.7° | 119.9° |
| C3 | C4 | C5 | H9 | 120.7° | 120.0° |
| C3 | C4 | C5 | C6 | 142.9° | 180.0° |
| C3 | C4 | H8 | H9 | 117.9° | 120.0° |
| C3 | C4 | C5 | H10 | 96.3° | 60.0° |
| C3 | C4 | C5 | H11 | 22.0° | 60.0° |
| C4 | C3 | C2 | H4 | 54.9° | 60.0° |
| C4 | C3 | C2 | H5 | 63.7° | 60.0° |
| C4 | C3 | H6 | H7 | 117.0° | 120.0° |
| C4 | C5 | C6 | H10 | 120.8° | 120.0° |
| C4 | C5 | C6 | H11 | 120.9° | 120.0° |
| C4 | C5 | C6 | C7 | 44.9° | 180.0° |
| C5 | C4 | H8 | H9 | 117.9° | 120.0° |
| C4 | C5 | H10 | H11 | 117.4° | 120.0° |
| C4 | C5 | C6 | H12 | 165.5° | 60.0° |
| C4 | C5 | C6 | H13 | 75.8° | 60.0° |
| C5 | C4 | C3 | H6 | 6.7° | 60.0° |
| C5 | C4 | C3 | H7 | 124.8° | 59.9° |
| C5 | C6 | C7 | H12 | 120.7° | 120.1° |
| C5 | C6 | C7 | H13 | 120.7° | 120.0° |
| C5 | C6 | C7 | C8 | 176.2° | 180.0° |
| C6 | C5 | C4 | H8 | 22.2° | 60.0° |
| C6 | C5 | C4 | H9 | 96.4° | 60.0° |
| C6 | C5 | H10 | H11 | 117.4° | 120.0° |
| C5 | C6 | H12 | H13 | 117.9° | 120.0° |
| C5 | C6 | C7 | H14 | 63.2° | 59.9° |
| C5 | C6 | C7 | H15 | 55.6° | 60.0° |
| C6 | C7 | C8 | H14 | 120.7° | 120.0° |
| C6 | C7 | C8 | H15 | 120.6° | 120.0° |
| C6 | C7 | C8 | O1 | 84.2° | 180.0° |
| C7 | C6 | C5 | H10 | 76.0° | 59.9° |
| C7 | C6 | C5 | H11 | 165.7° | 60.0° |
| C7 | C6 | H12 | H13 | 117.9° | 119.9° |
| C6 | C7 | H14 | H15 | 118.0° | 119.9° |
| C6 | C7 | C8 | H16 | 35.2° | 60.0° |
| C6 | C7 | C8 | H17 | 156.5° | 60.1° |
| C7 | C8 | O1 | H16 | 119.4° | 120.1° |
| C7 | C8 | O1 | H17 | 119.4° | 120.0° |
| C7 | C8 | O1 | C9 | 135.0° | 180.0° |
| C8 | C7 | C6 | H12 | 55.5° | 59.9° |
| C8 | C7 | C6 | H13 | 63.1° | 60.0° |
| C8 | C7 | H14 | H15 | 118.1° | 120.0° |
| C7 | C8 | H16 | H17 | 121.9° | 120.0° |
| C8 | O1 | C9 | O2 | 63.7° | 70.0° |
| C8 | O1 | C9 | C14 | 173.8° | 170.0° |
| O1 | C8 | C7 | H14 | 155.2° | 60.0° |
| O1 | C8 | C7 | H15 | 36.4° | 60.0° |
| O1 | C8 | H16 | H17 | 121.9° | 119.9° |
| C8 | O1 | C9 | H18 | 55.6° | 50.0° |
| O1 | C9 | O2 | C14 | 120.4° | 120.0° |
| O1 | C9 | O2 | H18 | 119.5° | 120.1° |
| O1 | C9 | O2 | C10 | 66.7° | 58.8° |
| O1 | C9 | C14 | C13 | 69.6° | 62.4° |
| O1 | C9 | C14 | O8 | 54.4° | 57.5° |
| O1 | C9 | C14 | H18 | 119.2° | 120.0° |
| C9 | O1 | C8 | H16 | 15.6° | 60.0° |
| C9 | O1 | C8 | H17 | 105.6° | 60.0° |
| O1 | C9 | C14 | H27 | 173.2° | 177.7° |
| C9 | O2 | C10 | C11 | 178.8° | 178.8° |
| C9 | O2 | C10 | C12 | 58.8° | 61.2° |
| O2 | C9 | C14 | C13 | 50.3° | 57.6° |
| O2 | C9 | C14 | O8 | 174.3° | 177.5° |
| O2 | C9 | C14 | H18 | 120.8° | 120.0° |
| C9 | O2 | C10 | H19 | 60.6° | 58.8° |
| O2 | C9 | C14 | H27 | 66.9° | 62.3° |
| O2 | C10 | C11 | C12 | 118.9° | 119.9° |
| O2 | C10 | C11 | H19 | 118.9° | 120.0° |
| O2 | C10 | C11 | S1 | 82.6° | 65.0° |
| O2 | C10 | C12 | H19 | 120.2° | 119.9° |
| O2 | C10 | C12 | O6 | 178.1° | 177.5° |
| O2 | C10 | C12 | C13 | 62.0° | 57.6° |
| C10 | O2 | C9 | C14 | 53.7° | 61.2° |
| C10 | O2 | C9 | H18 | 173.8° | 178.9° |
| O2 | C10 | C11 | H20 | 156.5° | 175.0° |
| O2 | C10 | C11 | H21 | 38.3° | 55.0° |
| O2 | C10 | C12 | H23 | 56.4° | 62.4° |
| C10 | C11 | S1 | H20 | 120.9° | 119.9° |
| C10 | C11 | S1 | H21 | 120.9° | 120.0° |
| C10 | C11 | S1 | O3 | 57.3° | 68.4° |
| C10 | C11 | S1 | O4 | 74.3° | 68.3° |
| C10 | C11 | S1 | O5 | 171.0° | 180.0° |
| C11 | C10 | C12 | H19 | 122.1° | 120.1° |
| C11 | C10 | C12 | O6 | 60.3° | 62.5° |
| C11 | C10 | C12 | C13 | 179.8° | 177.6° |
| C10 | C11 | H20 | H21 | 117.2° | 120.0° |
| C11 | C10 | C12 | H23 | 61.4° | 57.6° |
| C11 | S1 | O3 | O4 | 126.0° | 131.5° |
| C11 | S1 | O3 | O5 | 106.7° | 111.8° |
| C11 | S1 | O4 | O5 | 107.2° | 111.8° |
| S1 | C11 | C10 | C12 | 158.5° | 175.0° |
| S1 | C11 | C10 | H19 | 36.4° | 54.9° |
| S1 | C11 | H20 | H21 | 117.2° | 120.0° |
| C11 | S1 | O5 | H22 | 113.8° | 180.0° |
| O3 | S1 | O4 | O5 | 126.7° | 116.8° |
| O3 | S1 | C11 | H20 | 63.6° | 171.7° |
| O3 | S1 | C11 | H21 | 178.3° | 51.7° |
| O3 | S1 | O5 | H22 | 0.0° | 64.0° |
| O4 | S1 | C11 | H20 | 164.8° | 51.6° |
| O4 | S1 | C11 | H21 | 46.6° | 171.6° |
| O4 | S1 | O5 | H22 | 132.2° | 63.9° |
| O5 | S1 | C11 | H20 | 50.1° | 60.0° |
| O5 | S1 | C11 | H21 | 68.1° | 60.0° |
| C10 | C12 | O6 | C13 | 119.2° | 119.7° |
| C10 | C12 | O6 | H23 | 120.8° | 120.2° |
| C10 | C12 | C13 | H23 | 118.4° | 119.9° |
| C10 | C12 | C13 | O7 | 172.2° | 176.9° |
| C10 | C12 | C13 | C14 | 62.2° | 57.0° |
| C10 | C12 | C13 | H25 | 54.4° | 62.9° |
| C12 | C10 | C11 | H20 | 37.6° | 55.0° |
| C12 | C10 | C11 | H21 | 80.6° | 65.0° |
| C10 | C12 | O6 | H24 | 180.0° | 180.0° |
| O6 | C12 | C13 | H23 | 121.0° | 120.1° |
| O6 | C12 | C13 | O7 | 51.6° | 63.2° |
| O6 | C12 | C13 | C14 | 177.2° | 176.9° |
| O6 | C12 | C10 | H19 | 61.7° | 57.5° |
| O6 | C12 | C13 | H25 | 66.2° | 57.0° |
| C12 | C13 | O7 | C14 | 121.8° | 119.6° |
| C12 | C13 | O7 | H25 | 117.0° | 120.3° |
| C12 | C13 | C14 | H25 | 116.7° | 120.0° |
| C12 | C13 | C14 | O8 | 177.9° | 176.9° |
| C12 | C13 | C14 | C9 | 55.5° | 57.0° |
| C13 | C12 | C10 | H19 | 58.2° | 62.4° |
| C12 | C13 | C14 | H27 | 61.7° | 63.0° |
| C13 | C12 | O6 | H24 | 60.8° | 60.3° |
| C12 | C13 | O7 | H26 | 180.0° | 179.6° |
| O7 | C13 | C14 | H25 | 122.0° | 120.1° |
| O7 | C13 | C14 | O8 | 60.8° | 63.2° |
| O7 | C13 | C14 | C9 | 176.8° | 176.9° |
| O7 | C13 | C12 | H23 | 69.4° | 56.9° |
| O7 | C13 | C14 | H27 | 59.6° | 56.9° |
| C13 | C14 | O8 | C9 | 122.2° | 119.7° |
| C13 | C14 | O8 | H27 | 119.7° | 120.1° |
| C13 | C14 | C9 | H27 | 117.1° | 119.9° |
| C13 | C14 | C9 | H18 | 171.1° | 177.6° |
| C14 | C13 | C12 | H23 | 56.2° | 63.0° |
| C14 | C13 | O7 | H26 | 58.2° | 60.0° |
| C13 | C14 | O8 | H28 | 180.0° | 180.0° |
| O8 | C14 | C9 | H27 | 118.8° | 120.2° |
| O8 | C14 | C13 | H25 | 61.2° | 56.9° |
| O8 | C14 | C9 | H18 | 64.9° | 62.5° |
| C9 | C14 | C13 | H25 | 61.2° | 63.0° |
| C9 | C14 | O8 | H28 | 57.8° | 60.3° |
| H8 | C4 | C5 | H10 | 143.1° | 60.0° |
| H8 | C4 | C5 | H11 | 98.7° | 179.9° |
| H8 | C4 | C3 | H6 | 114.0° | 180.0° |
| H8 | C4 | C3 | H7 | 4.1° | 60.0° |
| H9 | C4 | C5 | H10 | 24.4° | 180.0° |
| H9 | C4 | C5 | H11 | 142.7° | 60.0° |
| H9 | C4 | C3 | H6 | 127.4° | 60.0° |
| H9 | C4 | C3 | H7 | 114.5° | 180.0° |
| H10 | C5 | C6 | H12 | 44.7° | 180.0° |
| H10 | C5 | C6 | H13 | 163.4° | 60.0° |
| H11 | C5 | C6 | H12 | 73.6° | 60.0° |
| H11 | C5 | C6 | H13 | 45.1° | 180.0° |
| H12 | C6 | C7 | H14 | 176.2° | 180.0° |
| H12 | C6 | C7 | H15 | 65.1° | 60.1° |
| H13 | C6 | C7 | H14 | 57.5° | 60.1° |
| H13 | C6 | C7 | H15 | 176.2° | 180.0° |
| H14 | C7 | C8 | H16 | 85.5° | 180.0° |
| H14 | C7 | C8 | H17 | 35.8° | 60.0° |
| H15 | C7 | C8 | H16 | 155.8° | 60.0° |
| H15 | C7 | C8 | H17 | 82.9° | 180.0° |
| H19 | C10 | C11 | H20 | 84.5° | 65.1° |
| H19 | C10 | C11 | H21 | 157.3° | 174.9° |
| H19 | C10 | C12 | H23 | 176.6° | 177.7° |
| H25 | C13 | C12 | H23 | 172.9° | 177.1° |
| H25 | C13 | C14 | H27 | 178.4° | 177.0° |
| H25 | C13 | O7 | H26 | 63.0° | 60.2° |
| H4 | C2 | C1 | H2 | 59.4° | 180.0° |
| H4 | C2 | C1 | H3 | 60.7° | 60.0° |
| H4 | C2 | C1 | H1 | 179.3° | 60.1° |
| H4 | C2 | C3 | H6 | 175.9° | 60.0° |
| H4 | C2 | C3 | H7 | 66.0° | 180.0° |
| H5 | C2 | C1 | H2 | 59.3° | 60.1° |
| H5 | C2 | C1 | H3 | 179.3° | 59.9° |
| H5 | C2 | C1 | H1 | 60.7° | 180.0° |
| H5 | C2 | C3 | H6 | 57.2° | 180.0° |
| H5 | C2 | C3 | H7 | 175.3° | 60.0° |
| H18 | C9 | C14 | H27 | 54.0° | 57.7° |
| H23 | C12 | O6 | H24 | 59.2° | 59.8° |
| H27 | C14 | O8 | H28 | 60.3° | 59.9° |
| H2 | C1 | H3 | H1 | 120.0° | 119.9° |
