A1BSH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| O1 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | sing | 1.54Å | 1.57Å | |
| C7 | C8 | sing | 1.54Å | 1.53Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | BR | sing | 1.89Å | 1.90Å | |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C14 | sing | 1.51Å | 1.51Å | |
| C15 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C15 | sing | 1.53Å | 1.53Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.7° | 120.0° |
| N | C | C1 | 116.1° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| O | C | C1 | 121.2° | 120.0° |
| C | C1 | C2 | 111.4° | 109.5° |
| C | C1 | C15 | 109.1° | 109.7° |
| C | C1 | H | 108.4° | 109.5° |
| C1 | C2 | C3 | 109.7° | 109.7° |
| C2 | C1 | C15 | 111.4° | 109.3° |
| C1 | C2 | H5 | 109.4° | 109.2° |
| C1 | C2 | H4 | 109.4° | 109.6° |
| C2 | C1 | H | 108.2° | 109.5° |
| C2 | C3 | C4 | 110.3° | 109.3° |
| C2 | C3 | H7 | 109.3° | 109.5° |
| C2 | C3 | H6 | 109.3° | 109.5° |
| C3 | C2 | H5 | 109.4° | 109.4° |
| C3 | C2 | H4 | 109.4° | 109.5° |
| C3 | C4 | N1 | 112.3° | 108.8° |
| C3 | C4 | H9 | 108.7° | 109.6° |
| C3 | C4 | H8 | 108.8° | 109.7° |
| C4 | C3 | H7 | 109.2° | 109.5° |
| C4 | C3 | H6 | 109.3° | 109.5° |
| C4 | N1 | C5 | 124.5° | 120.6° |
| C4 | N1 | C15 | 114.5° | 118.7° |
| N1 | C4 | H9 | 108.7° | 109.6° |
| N1 | C4 | H8 | 108.7° | 109.6° |
| N1 | C5 | O1 | 120.9° | 120.0° |
| N1 | C5 | C6 | 117.6° | 120.0° |
| C5 | N1 | C15 | 121.0° | 120.6° |
| O1 | C5 | C6 | 121.4° | 120.0° |
| C5 | C6 | C7 | 112.9° | 110.3° |
| C5 | C6 | C14 | 112.7° | 110.3° |
| C5 | C6 | H1 | 109.7° | 110.3° |
| C6 | C7 | C8 | 106.8° | 102.4° |
| C7 | C6 | C14 | 102.1° | 105.2° |
| C7 | C6 | H1 | 109.2° | 110.3° |
| C6 | C7 | H10 | 110.1° | 110.9° |
| C6 | C7 | H11 | 110.2° | 110.8° |
| C7 | C8 | C9 | 102.8° | 105.2° |
| C8 | C7 | H10 | 110.1° | 110.8° |
| C8 | C7 | H11 | 110.1° | 110.8° |
| C7 | C8 | H12 | 111.1° | 110.3° |
| C7 | C8 | H13 | 111.1° | 110.3° |
| C8 | C9 | C10 | 128.6° | 130.4° |
| C8 | C9 | C14 | 111.0° | 109.7° |
| C9 | C8 | H12 | 111.1° | 110.3° |
| C9 | C8 | H13 | 111.1° | 110.3° |
| C9 | C10 | C11 | 120.0° | 120.3° |
| C10 | C9 | C14 | 120.4° | 119.9° |
| C9 | C10 | H14 | 120.0° | 119.9° |
| C10 | C11 | C12 | 120.4° | 119.9° |
| C11 | C10 | H14 | 120.0° | 119.9° |
| C10 | C11 | H15 | 119.8° | 120.0° |
| C11 | C12 | C13 | 119.1° | 119.9° |
| C11 | C12 | H16 | 120.5° | 120.1° |
| C12 | C11 | H15 | 119.8° | 120.0° |
| C12 | C13 | BR | 118.7° | 119.9° |
| C12 | C13 | C14 | 121.3° | 120.2° |
| C13 | C12 | H16 | 120.5° | 120.0° |
| BR | C13 | C14 | 120.0° | 119.9° |
| C13 | C14 | C9 | 119.0° | 119.8° |
| C13 | C14 | C6 | 129.3° | 130.4° |
| C9 | C14 | C6 | 111.6° | 109.8° |
| C14 | C6 | H1 | 109.9° | 110.4° |
| N1 | C15 | C1 | 109.3° | 108.8° |
| N1 | C15 | H18 | 109.5° | 109.6° |
| N1 | C15 | H17 | 109.5° | 109.6° |
| C1 | C15 | H18 | 109.5° | 109.6° |
| C1 | C15 | H17 | 109.5° | 109.7° |
| C15 | C1 | H | 108.2° | 109.3° |
| H9 | C4 | H8 | 109.5° | 109.6° |
| H10 | C7 | H11 | 109.5° | 110.9° |
| H12 | C8 | H13 | 109.5° | 110.4° |
| H18 | C15 | H17 | 109.5° | 109.6° |
| H7 | C3 | H6 | 109.5° | 109.6° |
| H5 | C2 | H4 | 109.5° | 109.4° |
| H2 | N | H3 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 176.9° | 179.9° |
| N | C | C1 | C2 | 117.0° | 60.0° |
| N | C | C1 | C15 | 119.6° | 179.9° |
| N | C | C1 | H | 2.0° | 60.1° |
| C | N | H2 | H3 | 180.0° | 180.0° |
| O | C | C1 | C2 | 65.9° | 120.0° |
| O | C | C1 | C15 | 57.5° | 0.0° |
| O | C | C1 | H | 175.1° | 120.0° |
| O | C | N | H2 | 0.0° | 180.0° |
| O | C | N | H3 | 180.0° | 0.1° |
| C | C1 | C2 | C15 | 122.1° | 120.2° |
| C | C1 | C2 | H | 119.1° | 120.1° |
| C | C1 | C2 | C3 | 179.0° | 178.7° |
| C | C1 | C15 | N1 | 179.4° | 174.6° |
| C | C1 | C15 | H | 117.8° | 120.1° |
| C | C1 | C15 | H18 | 60.6° | 65.6° |
| C | C1 | C15 | H17 | 59.4° | 54.8° |
| C | C1 | C2 | H5 | 61.0° | 61.4° |
| C | C1 | C2 | H4 | 59.0° | 58.5° |
| C1 | C | N | H2 | 177.1° | 0.0° |
| C1 | C | N | H3 | 2.9° | 180.0° |
| C1 | C2 | C3 | H5 | 120.0° | 119.8° |
| C1 | C2 | C3 | H4 | 120.0° | 120.3° |
| C1 | C2 | C3 | C4 | 54.9° | 61.1° |
| C2 | C1 | C15 | N1 | 55.9° | 54.5° |
| C2 | C1 | C15 | H | 118.8° | 119.8° |
| C2 | C1 | C15 | H18 | 175.9° | 174.3° |
| C2 | C1 | C15 | H17 | 64.0° | 65.3° |
| C1 | C2 | C3 | H7 | 65.2° | 179.0° |
| C1 | C2 | C3 | H6 | 175.0° | 58.8° |
| C1 | C2 | H5 | H4 | 119.9° | 120.0° |
| C2 | C3 | C4 | H7 | 120.1° | 119.9° |
| C2 | C3 | C4 | H6 | 120.1° | 119.9° |
| C2 | C3 | C4 | N1 | 53.9° | 54.6° |
| C3 | C2 | C1 | C15 | 56.9° | 61.1° |
| C2 | C3 | C4 | H9 | 174.3° | 65.1° |
| C2 | C3 | C4 | H8 | 66.5° | 174.5° |
| C2 | C3 | H7 | H6 | 119.6° | 120.1° |
| C3 | C2 | H5 | H4 | 119.9° | 120.0° |
| C3 | C2 | C1 | H | 61.9° | 58.6° |
| C3 | C4 | N1 | H9 | 120.4° | 119.8° |
| C3 | C4 | N1 | H8 | 120.4° | 119.9° |
| C3 | C4 | N1 | C5 | 125.7° | 126.4° |
| C3 | C4 | N1 | C15 | 55.4° | 53.9° |
| C3 | C4 | H9 | H8 | 118.7° | 120.4° |
| C4 | C3 | H7 | H6 | 119.6° | 120.1° |
| C4 | C3 | C2 | H5 | 175.0° | 58.7° |
| C4 | C3 | C2 | H4 | 65.1° | 178.6° |
| C4 | N1 | C5 | C15 | 178.8° | 179.7° |
| C4 | N1 | C5 | O1 | 178.3° | 174.5° |
| C4 | N1 | C5 | C6 | 1.8° | 5.6° |
| C4 | N1 | C15 | C1 | 55.2° | 53.9° |
| N1 | C4 | H9 | H8 | 118.7° | 120.3° |
| C4 | N1 | C15 | H18 | 175.1° | 173.7° |
| C4 | N1 | C15 | H17 | 64.8° | 66.0° |
| N1 | C4 | C3 | H7 | 66.2° | 174.5° |
| N1 | C4 | C3 | H6 | 174.0° | 65.3° |
| N1 | C5 | O1 | C6 | 176.4° | 179.9° |
| N1 | C5 | C6 | C7 | 78.0° | 94.5° |
| N1 | C5 | C6 | C14 | 166.8° | 149.8° |
| C5 | N1 | C15 | C1 | 125.9° | 126.4° |
| C5 | N1 | C4 | H9 | 5.3° | 113.8° |
| C5 | N1 | C4 | H8 | 113.9° | 6.5° |
| N1 | C5 | C6 | H1 | 44.0° | 27.6° |
| C5 | N1 | C15 | H18 | 5.9° | 6.6° |
| C5 | N1 | C15 | H17 | 114.1° | 113.7° |
| O1 | C5 | C6 | C7 | 98.4° | 85.6° |
| O1 | C5 | C6 | C14 | 16.7° | 30.1° |
| O1 | C5 | N1 | C15 | 0.5° | 5.2° |
| O1 | C5 | C6 | H1 | 139.6° | 152.3° |
| C5 | C6 | C7 | C14 | 121.3° | 118.9° |
| C5 | C6 | C7 | H1 | 122.3° | 122.1° |
| C5 | C6 | C7 | C8 | 100.6° | 92.6° |
| C5 | C6 | C14 | C13 | 71.9° | 78.3° |
| C5 | C6 | C14 | C9 | 111.9° | 101.7° |
| C5 | C6 | C14 | H1 | 122.7° | 122.1° |
| C6 | C5 | N1 | C15 | 177.0° | 174.7° |
| C5 | C6 | C7 | H10 | 139.8° | 149.3° |
| C5 | C6 | C7 | H11 | 18.9° | 25.6° |
| C6 | C7 | C8 | H10 | 119.6° | 118.3° |
| C6 | C7 | C8 | H11 | 119.6° | 118.2° |
| C6 | C7 | C8 | C9 | 23.8° | 26.4° |
| C7 | C6 | C14 | C13 | 166.6° | 162.8° |
| C7 | C6 | C14 | C9 | 9.6° | 17.2° |
| C7 | C6 | C14 | H1 | 115.8° | 118.9° |
| C6 | C7 | H10 | H11 | 121.3° | 123.6° |
| C6 | C7 | C8 | H12 | 142.7° | 145.3° |
| C6 | C7 | C8 | H13 | 95.2° | 92.6° |
| C7 | C8 | C9 | H12 | 118.9° | 118.9° |
| C7 | C8 | C9 | H13 | 118.9° | 118.9° |
| C7 | C8 | C9 | C10 | 162.0° | 162.8° |
| C7 | C8 | C9 | C14 | 18.4° | 17.2° |
| C8 | C7 | C6 | C14 | 20.7° | 26.4° |
| C8 | C7 | C6 | H1 | 137.1° | 145.4° |
| C8 | C7 | H10 | H11 | 121.2° | 123.4° |
| C7 | C8 | H12 | H13 | 123.1° | 122.1° |
| C8 | C9 | C10 | C14 | 179.6° | 180.0° |
| C8 | C9 | C10 | C11 | 178.1° | 180.0° |
| C8 | C9 | C14 | C13 | 177.8° | 180.0° |
| C8 | C9 | C14 | C6 | 5.5° | 0.0° |
| C9 | C8 | C7 | H10 | 95.8° | 91.9° |
| C9 | C8 | C7 | H11 | 143.4° | 144.6° |
| C9 | C8 | H12 | H13 | 123.1° | 122.2° |
| C8 | C9 | C10 | H14 | 1.9° | 0.0° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C9 | C14 | C13 | 1.8° | 0.0° |
| C10 | C9 | C14 | C6 | 174.8° | 180.0° |
| C10 | C9 | C8 | H12 | 43.0° | 43.9° |
| C10 | C9 | C8 | H13 | 79.1° | 78.3° |
| C9 | C10 | C11 | H15 | 179.6° | 180.0° |
| C10 | C11 | C12 | H15 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.1° |
| C11 | C10 | C9 | C14 | 1.5° | 0.0° |
| C10 | C11 | C12 | H16 | 179.7° | 180.0° |
| C11 | C12 | C13 | H16 | 180.0° | 179.9° |
| C11 | C12 | C13 | BR | 178.5° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | C11 | C10 | H14 | 179.5° | 180.0° |
| C12 | C13 | BR | C14 | 178.4° | 180.0° |
| C12 | C13 | C14 | C9 | 1.1° | 0.1° |
| C12 | C13 | C14 | C6 | 174.8° | 179.9° |
| C13 | C12 | C11 | H15 | 179.8° | 179.9° |
| BR | C13 | C14 | C9 | 179.5° | 180.0° |
| BR | C13 | C14 | C6 | 3.6° | 0.0° |
| BR | C13 | C12 | H16 | 1.5° | 0.0° |
| C13 | C14 | C9 | C6 | 176.6° | 180.0° |
| C13 | C14 | C6 | H1 | 50.8° | 43.8° |
| C14 | C13 | C12 | H16 | 179.9° | 180.0° |
| C9 | C14 | C6 | H1 | 125.4° | 136.1° |
| C14 | C9 | C8 | H12 | 137.4° | 136.1° |
| C14 | C9 | C8 | H13 | 100.5° | 101.7° |
| C14 | C9 | C10 | H14 | 178.5° | 180.0° |
| C14 | C6 | C7 | H10 | 98.9° | 91.8° |
| C14 | C6 | C7 | H11 | 140.3° | 144.5° |
| N1 | C15 | C1 | H18 | 120.0° | 119.8° |
| N1 | C15 | C1 | H17 | 120.0° | 119.8° |
| C15 | N1 | C4 | H9 | 175.8° | 65.9° |
| C15 | N1 | C4 | H8 | 65.0° | 173.8° |
| N1 | C15 | H18 | H17 | 120.1° | 120.3° |
| N1 | C15 | C1 | H | 62.9° | 65.3° |
| C1 | C15 | H18 | H17 | 120.1° | 120.4° |
| C15 | C1 | C2 | H5 | 176.9° | 58.8° |
| C15 | C1 | C2 | H4 | 63.1° | 178.7° |
| H9 | C4 | C3 | H7 | 54.2° | 54.8° |
| H9 | C4 | C3 | H6 | 65.6° | 174.9° |
| H8 | C4 | C3 | H7 | 173.4° | 65.6° |
| H8 | C4 | C3 | H6 | 53.6° | 54.5° |
| H1 | C6 | C7 | H10 | 17.5° | 27.2° |
| H1 | C6 | C7 | H11 | 103.3° | 96.4° |
| H10 | C7 | C8 | H12 | 23.1° | 27.0° |
| H10 | C7 | C8 | H13 | 145.2° | 149.2° |
| H11 | C7 | C8 | H12 | 97.7° | 96.5° |
| H11 | C7 | C8 | H13 | 24.4° | 25.6° |
| H14 | C10 | C11 | H15 | 0.5° | 0.0° |
| H18 | C15 | C1 | H | 57.1° | 54.5° |
| H17 | C15 | C1 | H | 177.2° | 174.9° |
| H16 | C12 | C11 | H15 | 0.2° | 0.0° |
| H7 | C3 | C2 | H5 | 54.9° | 61.3° |
| H7 | C3 | C2 | H4 | 174.8° | 58.7° |
| H6 | C3 | C2 | H5 | 64.9° | 178.6° |
| H6 | C3 | C2 | H4 | 55.0° | 61.5° |
| H5 | C2 | C1 | H | 58.1° | 178.6° |
| H4 | C2 | C1 | H | 178.1° | 61.6° |
