A1B5H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.79Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | N | sing | 1.47Å | 1.47Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.54Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| N1 | C11 | sing | 1.35Å | 1.32Å | |
| O | C11 | doub | 1.21Å | 1.24Å | |
| C10 | C12 | sing | 1.55Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| N | C13 | sing | 1.34Å | 1.34Å | |
| C13 | O1 | doub | 1.21Å | 1.22Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 103.6° | 103.0° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H1 | 109.5° | 109.4° |
| S | C | H3 | 109.5° | 109.5° |
| S | C1 | C2 | 122.3° | 120.1° |
| S | C1 | C6 | 117.5° | 120.1° |
| C1 | C2 | C3 | 119.9° | 119.9° |
| C2 | C1 | C6 | 120.2° | 119.8° |
| C1 | C2 | H4 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H5 | 119.9° | 120.0° |
| C3 | C2 | H4 | 120.0° | 120.1° |
| C3 | C4 | C5 | 120.2° | 120.1° |
| C3 | C4 | H6 | 119.9° | 119.9° |
| C4 | C3 | H5 | 119.9° | 119.9° |
| C4 | C5 | C6 | 121.0° | 120.1° |
| C5 | C4 | H6 | 119.9° | 120.0° |
| C4 | C5 | H7 | 119.5° | 120.0° |
| C5 | C6 | C1 | 118.5° | 119.9° |
| C5 | C6 | C7 | 119.0° | 120.0° |
| C6 | C5 | H7 | 119.5° | 120.0° |
| C1 | C6 | C7 | 122.1° | 120.1° |
| C6 | C7 | C8 | 112.7° | 109.5° |
| C6 | C7 | H9 | 108.6° | 109.5° |
| C6 | C7 | H8 | 108.6° | 109.5° |
| C7 | C8 | N | 113.5° | 109.5° |
| C8 | C7 | H9 | 108.7° | 109.5° |
| C8 | C7 | H8 | 108.6° | 109.4° |
| C7 | C8 | H10 | 108.5° | 109.5° |
| C7 | C8 | H11 | 108.5° | 109.4° |
| C8 | N | C9 | 122.9° | 124.3° |
| C8 | N | C13 | 123.5° | 124.4° |
| N | C8 | H10 | 108.5° | 109.5° |
| N | C8 | H11 | 108.4° | 109.5° |
| N | C9 | C10 | 102.6° | 105.4° |
| C9 | N | C13 | 113.5° | 111.3° |
| N | C9 | H13 | 111.2° | 110.2° |
| N | C9 | H12 | 111.2° | 110.3° |
| C9 | C10 | C11 | 111.8° | 111.0° |
| C9 | C10 | C12 | 103.3° | 101.8° |
| C9 | C10 | H | 109.8° | 111.0° |
| C10 | C9 | H13 | 111.2° | 110.3° |
| C10 | C9 | H12 | 111.2° | 110.3° |
| C10 | C11 | N1 | 116.0° | 120.1° |
| C10 | C11 | O | 121.2° | 119.9° |
| C11 | C10 | C12 | 112.5° | 110.9° |
| C11 | C10 | H | 109.8° | 110.8° |
| N1 | C11 | O | 122.7° | 120.0° |
| C11 | N1 | H15 | 120.0° | 120.0° |
| C11 | N1 | H14 | 120.0° | 120.1° |
| C10 | C12 | C13 | 103.8° | 104.2° |
| C12 | C10 | H | 109.6° | 111.0° |
| C10 | C12 | H16 | 110.9° | 110.5° |
| C10 | C12 | H17 | 110.9° | 110.5° |
| C12 | C13 | N | 108.3° | 110.1° |
| C12 | C13 | O1 | 127.3° | 124.9° |
| C13 | C12 | H16 | 110.9° | 110.5° |
| C13 | C12 | H17 | 110.8° | 110.5° |
| N | C13 | O1 | 124.4° | 124.9° |
| H15 | N1 | H14 | 120.0° | 119.9° |
| H9 | C7 | H8 | 109.5° | 109.4° |
| H10 | C8 | H11 | 109.5° | 109.4° |
| H16 | C12 | H17 | 109.5° | 110.6° |
| H13 | C9 | H12 | 109.5° | 110.2° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 5.6° | 0.1° |
| C | S | C1 | C6 | 174.1° | 179.8° |
| S | C | H2 | H1 | 120.0° | 119.9° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 179.7° | 179.8° |
| S | C1 | C2 | C3 | 178.0° | 180.0° |
| S | C1 | C6 | C5 | 176.7° | 179.8° |
| S | C1 | C6 | C7 | 10.7° | 0.2° |
| C1 | S | C | H2 | 180.0° | 180.0° |
| C1 | S | C | H1 | 60.0° | 60.1° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| S | C1 | C2 | H4 | 2.0° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.3° | 0.5° |
| C2 | C1 | C6 | C5 | 3.0° | 0.1° |
| C2 | C1 | C6 | C7 | 169.6° | 180.0° |
| C1 | C2 | C3 | H5 | 179.7° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 1.1° | 0.5° |
| C3 | C2 | C1 | C6 | 1.7° | 0.2° |
| C2 | C3 | C4 | H6 | 179.0° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | H7 | 179.8° | 179.8° |
| C4 | C3 | C2 | H4 | 179.7° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.3° | 0.0° |
| C4 | C5 | C6 | C7 | 170.5° | 180.0° |
| C5 | C4 | C3 | H5 | 178.9° | 180.0° |
| C5 | C6 | C1 | C7 | 172.6° | 179.9° |
| C5 | C6 | C7 | C8 | 98.1° | 95.0° |
| C6 | C5 | C4 | H6 | 179.7° | 180.0° |
| C5 | C6 | C7 | H9 | 141.4° | 25.1° |
| C5 | C6 | C7 | H8 | 22.4° | 145.1° |
| C1 | C6 | C7 | C8 | 89.3° | 84.9° |
| C1 | C6 | C5 | H7 | 177.7° | 179.9° |
| C1 | C6 | C7 | H9 | 31.1° | 155.0° |
| C1 | C6 | C7 | H8 | 150.2° | 35.0° |
| C6 | C1 | C2 | H4 | 178.3° | 180.0° |
| C6 | C7 | C8 | H9 | 120.5° | 120.1° |
| C6 | C7 | C8 | H8 | 120.5° | 120.0° |
| C6 | C7 | C8 | N | 156.0° | 180.0° |
| C7 | C6 | C5 | H7 | 9.5° | 0.0° |
| C6 | C7 | H9 | H8 | 118.5° | 120.0° |
| C6 | C7 | C8 | H10 | 83.4° | 59.9° |
| C6 | C7 | C8 | H11 | 35.4° | 60.0° |
| C7 | C8 | N | H10 | 120.6° | 120.1° |
| C7 | C8 | N | H11 | 120.6° | 120.0° |
| C7 | C8 | N | C9 | 18.0° | 90.0° |
| C7 | C8 | N | C13 | 158.9° | 90.0° |
| C8 | C7 | H9 | H8 | 118.5° | 119.9° |
| C7 | C8 | H10 | H11 | 118.2° | 119.9° |
| C8 | N | C9 | C13 | 177.1° | 180.0° |
| C8 | N | C9 | C10 | 164.2° | 163.0° |
| C8 | N | C13 | C12 | 178.0° | 179.6° |
| C8 | N | C13 | O1 | 0.1° | 0.4° |
| N | C8 | C7 | H9 | 35.5° | 59.9° |
| N | C8 | C7 | H8 | 83.5° | 60.0° |
| N | C8 | H10 | H11 | 118.1° | 120.0° |
| C8 | N | C9 | H13 | 45.4° | 78.0° |
| C8 | N | C9 | H12 | 76.9° | 43.9° |
| N | C9 | C10 | H13 | 118.9° | 119.0° |
| N | C9 | C10 | H12 | 118.9° | 119.1° |
| N | C9 | C10 | C11 | 148.7° | 143.6° |
| N | C9 | C10 | C12 | 27.6° | 25.4° |
| C9 | N | C13 | C12 | 0.9° | 0.4° |
| C9 | N | C13 | O1 | 177.0° | 179.6° |
| C9 | N | C8 | H10 | 138.6° | 30.0° |
| C9 | N | C8 | H11 | 102.6° | 150.0° |
| N | C9 | C10 | H | 89.2° | 92.7° |
| N | C9 | H13 | H12 | 123.2° | 122.0° |
| C9 | C10 | C11 | C12 | 115.6° | 112.4° |
| C9 | C10 | C11 | H | 122.1° | 123.8° |
| C9 | C10 | C11 | N1 | 111.0° | 173.8° |
| C9 | C10 | C11 | O | 66.7° | 6.1° |
| C9 | C10 | C12 | H | 116.9° | 118.2° |
| C9 | C10 | C12 | C13 | 27.6° | 24.8° |
| C10 | C9 | N | C13 | 18.7° | 17.0° |
| C9 | C10 | C12 | H16 | 146.7° | 143.5° |
| C9 | C10 | C12 | H17 | 91.5° | 93.9° |
| C10 | C9 | H13 | H12 | 123.2° | 122.0° |
| C10 | C11 | N1 | O | 177.7° | 180.0° |
| C11 | C10 | C12 | H | 122.4° | 123.6° |
| C11 | C10 | C12 | C13 | 148.2° | 143.0° |
| C10 | C11 | N1 | H15 | 177.7° | 0.0° |
| C10 | C11 | N1 | H14 | 2.3° | 179.8° |
| C11 | C10 | C12 | H16 | 92.7° | 98.3° |
| C11 | C10 | C12 | H17 | 29.2° | 24.3° |
| C11 | C10 | C9 | H13 | 92.4° | 24.6° |
| C11 | C10 | C9 | H12 | 29.9° | 97.4° |
| N1 | C11 | C10 | C12 | 133.4° | 61.4° |
| C11 | N1 | H15 | H14 | 180.0° | 179.8° |
| N1 | C11 | C10 | H | 11.1° | 62.3° |
| O | C11 | C10 | C12 | 48.9° | 118.5° |
| O | C11 | N1 | H15 | 0.0° | 180.0° |
| O | C11 | N1 | H14 | 180.0° | 0.3° |
| O | C11 | C10 | H | 171.2° | 117.7° |
| C10 | C12 | C13 | H16 | 119.1° | 118.6° |
| C10 | C12 | C13 | H17 | 119.1° | 118.7° |
| C10 | C12 | C13 | N | 17.2° | 16.2° |
| C10 | C12 | C13 | O1 | 164.9° | 163.8° |
| C10 | C12 | H16 | H17 | 122.6° | 122.7° |
| C12 | C10 | C9 | H13 | 146.5° | 93.6° |
| C12 | C10 | C9 | H12 | 91.3° | 144.5° |
| C12 | C13 | N | O1 | 177.9° | 180.0° |
| C13 | C12 | C10 | H | 89.3° | 93.3° |
| C13 | C12 | H16 | H17 | 122.6° | 122.6° |
| C13 | N | C8 | H10 | 38.2° | 150.0° |
| C13 | N | C8 | H11 | 80.5° | 30.0° |
| N | C13 | C12 | H16 | 136.3° | 134.9° |
| N | C13 | C12 | H17 | 101.9° | 102.5° |
| C13 | N | C9 | H13 | 137.5° | 102.0° |
| C13 | N | C9 | H12 | 100.2° | 136.1° |
| O1 | C13 | C12 | H16 | 45.8° | 45.1° |
| O1 | C13 | C12 | H17 | 76.0° | 77.6° |
| H6 | C4 | C5 | H7 | 0.3° | 0.1° |
| H6 | C4 | C3 | H5 | 1.0° | 0.3° |
| H9 | C7 | C8 | H10 | 156.1° | NaN° |
| H9 | C7 | C8 | H11 | 85.1° | 60.1° |
| H8 | C7 | C8 | H10 | 37.1° | 60.1° |
| H8 | C7 | C8 | H11 | 155.9° | 180.0° |
| H | C10 | C12 | H16 | 29.7° | 25.3° |
| H | C10 | C12 | H17 | 151.6° | 148.0° |
| H | C10 | C9 | H13 | 29.7° | 148.3° |
| H | C10 | C9 | H12 | 151.9° | 26.4° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.3° | 0.2° |
