A1BS8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | N | doub | 1.32Å | 1.33Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | O1 | doub | 1.21Å | 1.22Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| O2 | C13 | sing | 1.43Å | 1.42Å | |
| C11 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | N1 | sing | 1.47Å | 1.46Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å | |
| C9 | H11 | 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 | O | C1 | 118.3° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.4° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.7° | 120.8° |
| O | C1 | C5 | 115.2° | 120.9° |
| C1 | C2 | C3 | 117.8° | 119.1° |
| C2 | C1 | C5 | 120.1° | 118.3° |
| C1 | C2 | H4 | 121.1° | 120.5° |
| C2 | C3 | N | 123.8° | 120.8° |
| C2 | C3 | H5 | 118.1° | 119.6° |
| C3 | C2 | H4 | 121.1° | 120.4° |
| C3 | N | C4 | 116.8° | 121.9° |
| N | C3 | H5 | 118.1° | 119.6° |
| N | C4 | C5 | 125.1° | 120.8° |
| N | C4 | H6 | 117.5° | 119.6° |
| C4 | C5 | C1 | 116.4° | 119.1° |
| C4 | C5 | C6 | 122.4° | 120.4° |
| C5 | C4 | H6 | 117.5° | 119.6° |
| C1 | C5 | C6 | 121.1° | 120.4° |
| C5 | C6 | C7 | 113.0° | 109.4° |
| C5 | C6 | H7 | 108.6° | 109.5° |
| C5 | C6 | H8 | 108.6° | 109.5° |
| C6 | C7 | O1 | 122.6° | 120.0° |
| C6 | C7 | N1 | 115.3° | 120.0° |
| C7 | C6 | H7 | 108.6° | 109.4° |
| C7 | C6 | H8 | 108.6° | 109.4° |
| O1 | C7 | N1 | 122.1° | 120.0° |
| C7 | N1 | C8 | 125.4° | 120.6° |
| C7 | N1 | C14 | 121.2° | 120.6° |
| N1 | C8 | C9 | 109.1° | 108.7° |
| C8 | N1 | C14 | 112.9° | 118.8° |
| N1 | C8 | H9 | 109.6° | 109.6° |
| N1 | C8 | H10 | 109.6° | 109.6° |
| C8 | C9 | C10 | 110.8° | 109.4° |
| C9 | C8 | H9 | 109.6° | 109.6° |
| C9 | C8 | H10 | 109.6° | 109.5° |
| C8 | C9 | H11 | 109.1° | 109.5° |
| C8 | C9 | H12 | 109.2° | 109.5° |
| C9 | C10 | C11 | 113.5° | 109.4° |
| C9 | C10 | H13 | 108.4° | 109.3° |
| C9 | C10 | H14 | 108.5° | 109.7° |
| C10 | C9 | H11 | 109.2° | 109.4° |
| C10 | C9 | H12 | 109.1° | 109.6° |
| C10 | C11 | C12 | 112.0° | 109.5° |
| C10 | C11 | C14 | 109.2° | 109.3° |
| C11 | C10 | H13 | 108.5° | 109.5° |
| C11 | C10 | H14 | 108.4° | 109.5° |
| C10 | C11 | H | 108.3° | 109.5° |
| C11 | C12 | C13 | 110.0° | 109.5° |
| C12 | C11 | C14 | 110.5° | 109.3° |
| C12 | C11 | H | 108.4° | 109.5° |
| C11 | C12 | H16 | 109.4° | 109.5° |
| C11 | C12 | H15 | 109.3° | 109.5° |
| C12 | C13 | O2 | 109.8° | 109.4° |
| C12 | C13 | H17 | 109.4° | 109.4° |
| C12 | C13 | H18 | 109.4° | 109.4° |
| C13 | C12 | H16 | 109.3° | 109.5° |
| C13 | C12 | H15 | 109.4° | 109.5° |
| O2 | C13 | H17 | 109.4° | 109.5° |
| O2 | C13 | H18 | 109.4° | 109.5° |
| C13 | O2 | H19 | 109.5° | 114.0° |
| C11 | C14 | N1 | 109.5° | 108.7° |
| C11 | C14 | H20 | 109.5° | 109.6° |
| C11 | C14 | H21 | 109.5° | 109.7° |
| C14 | C11 | H | 108.4° | 109.7° |
| N1 | C14 | H20 | 109.5° | 109.6° |
| N1 | C14 | H21 | 109.5° | 109.6° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.8° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.4° | 109.5° |
| H20 | C14 | H21 | 109.5° | 109.6° |
| H16 | C12 | H15 | 109.5° | 109.4° |
| H11 | C9 | H12 | 109.5° | 109.6° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H3 | 109.4° | 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 | O | C1 | C2 | 11.5° | 0.0° |
| C | O | C1 | C5 | 168.5° | 180.0° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C5 | 180.0° | 180.0° |
| O | C1 | C2 | C3 | 179.9° | 179.5° |
| O | C1 | C5 | C4 | 179.5° | 180.0° |
| O | C1 | C5 | C6 | 1.4° | 0.0° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 180.0° |
| O | C1 | C2 | H4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H4 | 180.0° | 179.5° |
| C1 | C2 | C3 | N | 0.6° | 0.7° |
| C2 | C1 | C5 | C4 | 0.5° | 0.0° |
| C2 | C1 | C5 | C6 | 178.6° | 179.9° |
| C1 | C2 | C3 | H5 | 179.4° | 179.7° |
| C2 | C3 | N | H5 | 180.0° | 179.6° |
| C2 | C3 | N | C4 | 0.5° | 0.4° |
| C3 | C2 | C1 | C5 | 0.1° | 0.5° |
| C3 | N | C4 | C5 | 0.2° | 0.1° |
| C3 | N | C4 | H6 | 179.8° | 179.8° |
| N | C3 | C2 | H4 | 179.4° | 179.7° |
| N | C4 | C5 | H6 | 180.0° | 179.6° |
| N | C4 | C5 | C1 | 0.7° | 0.3° |
| N | C4 | C5 | C6 | 178.7° | 179.6° |
| C4 | N | C3 | H5 | 179.5° | 180.0° |
| C4 | C5 | C1 | C6 | 178.1° | 180.0° |
| C4 | C5 | C6 | C7 | 97.7° | 95.0° |
| C4 | C5 | C6 | H7 | 22.8° | 24.9° |
| C4 | C5 | C6 | H8 | 141.8° | 145.0° |
| C1 | C5 | C6 | C7 | 84.3° | 85.1° |
| C1 | C5 | C4 | H6 | 179.3° | 180.0° |
| C1 | C5 | C6 | H7 | 155.2° | 155.0° |
| C1 | C5 | C6 | H8 | 36.2° | 34.9° |
| C5 | C1 | C2 | H4 | 179.9° | 180.0° |
| C5 | C6 | C7 | H7 | 120.5° | 120.0° |
| C5 | C6 | C7 | H8 | 120.5° | 120.0° |
| C5 | C6 | C7 | O1 | 4.0° | 0.0° |
| C5 | C6 | C7 | N1 | 177.8° | 180.0° |
| C6 | C5 | C4 | H6 | 1.3° | 0.0° |
| C5 | C6 | H7 | H8 | 118.4° | 120.1° |
| C6 | C7 | O1 | N1 | 178.1° | 180.0° |
| C6 | C7 | N1 | C8 | 2.8° | 0.1° |
| C6 | C7 | N1 | C14 | 174.0° | 179.7° |
| C7 | C6 | H7 | H8 | 118.4° | 119.9° |
| O1 | C7 | N1 | C8 | 175.4° | 179.9° |
| O1 | C7 | N1 | C14 | 4.3° | 0.2° |
| O1 | C7 | C6 | H7 | 124.5° | 120.0° |
| O1 | C7 | C6 | H8 | 116.5° | 120.0° |
| C7 | N1 | C8 | C14 | 171.8° | 179.8° |
| C7 | N1 | C8 | C9 | 109.5° | 126.4° |
| C7 | N1 | C14 | C11 | 108.3° | 126.4° |
| N1 | C7 | C6 | H7 | 57.3° | 60.0° |
| N1 | C7 | C6 | H8 | 61.7° | 59.9° |
| C7 | N1 | C8 | H9 | 130.6° | 113.8° |
| C7 | N1 | C8 | H10 | 10.5° | 6.7° |
| C7 | N1 | C14 | H20 | 131.7° | 6.7° |
| C7 | N1 | C14 | H21 | 11.7° | 113.6° |
| N1 | C8 | C9 | H9 | 119.9° | 119.8° |
| N1 | C8 | C9 | H10 | 119.9° | 119.7° |
| N1 | C8 | C9 | C10 | 53.8° | 54.8° |
| C8 | N1 | C14 | C11 | 63.9° | 53.4° |
| N1 | C8 | H9 | H10 | 120.2° | 120.4° |
| C8 | N1 | C14 | H20 | 56.1° | 173.1° |
| C8 | N1 | C14 | H21 | 176.1° | 66.5° |
| N1 | C8 | C9 | H11 | 174.0° | 174.6° |
| N1 | C8 | C9 | H12 | 66.4° | 65.3° |
| C8 | C9 | C10 | H11 | 120.2° | 119.9° |
| C8 | C9 | C10 | H12 | 120.2° | 120.0° |
| C8 | C9 | C10 | C11 | 50.7° | 61.7° |
| C9 | C8 | N1 | C14 | 62.3° | 53.4° |
| C9 | C8 | H9 | H10 | 120.2° | 120.3° |
| C8 | C9 | C10 | H13 | 69.9° | 178.5° |
| C8 | C9 | C10 | H14 | 171.3° | 58.4° |
| C8 | C9 | H11 | H12 | 119.4° | 120.1° |
| C9 | C10 | C11 | H13 | 120.6° | 119.8° |
| C9 | C10 | C11 | H14 | 120.6° | 120.2° |
| C9 | C10 | C11 | C12 | 173.8° | 178.7° |
| C9 | C10 | C11 | C14 | 51.0° | 61.6° |
| C10 | C9 | C8 | H9 | 66.2° | 65.0° |
| C10 | C9 | C8 | H10 | 173.7° | 174.5° |
| C9 | C10 | H13 | H14 | 118.2° | 120.2° |
| C9 | C10 | C11 | H | 66.8° | 58.6° |
| C10 | C9 | H11 | H12 | 119.4° | 120.1° |
| C10 | C11 | C12 | C14 | 122.0° | 119.7° |
| C10 | C11 | C12 | H | 119.4° | 120.0° |
| C10 | C11 | C12 | C13 | 72.2° | 175.0° |
| C10 | C11 | C14 | H | 117.7° | 120.1° |
| C10 | C11 | C14 | N1 | 55.7° | 54.7° |
| C11 | C10 | H13 | H14 | 118.1° | 120.0° |
| C10 | C11 | C14 | H20 | 64.3° | 174.4° |
| C10 | C11 | C14 | H21 | 175.7° | 65.2° |
| C10 | C11 | C12 | H16 | 167.8° | 55.0° |
| C10 | C11 | C12 | H15 | 47.9° | 65.0° |
| C11 | C10 | C9 | H11 | 170.9° | 178.5° |
| C11 | C10 | C9 | H12 | 69.5° | 58.4° |
| C11 | C12 | C13 | H16 | 120.1° | 120.0° |
| C11 | C12 | C13 | H15 | 120.1° | 120.0° |
| C11 | C12 | C13 | O2 | 169.5° | 180.0° |
| C12 | C11 | C14 | H | 118.7° | 120.1° |
| C12 | C11 | C14 | N1 | 179.3° | 174.5° |
| C12 | C11 | C10 | H13 | 53.2° | 58.9° |
| C12 | C11 | C10 | H14 | 65.6° | 61.1° |
| C11 | C12 | C13 | H17 | 70.5° | 60.0° |
| C11 | C12 | C13 | H18 | 49.4° | 60.0° |
| C12 | C11 | C14 | H20 | 59.3° | 65.8° |
| C12 | C11 | C14 | H21 | 60.7° | 54.6° |
| C11 | C12 | H16 | H15 | 119.8° | 120.0° |
| C12 | C13 | O2 | H17 | 120.1° | 120.0° |
| C12 | C13 | O2 | H18 | 120.1° | 119.9° |
| C13 | C12 | C11 | C14 | 165.9° | 65.3° |
| C12 | C13 | H17 | H18 | 119.9° | 120.0° |
| C13 | C12 | C11 | H | 47.2° | 54.9° |
| C13 | C12 | H16 | H15 | 119.8° | 120.0° |
| C12 | C13 | O2 | H19 | 180.0° | 180.0° |
| O2 | C13 | H17 | H18 | 119.8° | 120.1° |
| O2 | C13 | C12 | H16 | 49.4° | 60.0° |
| O2 | C13 | C12 | H15 | 70.4° | 60.0° |
| C11 | C14 | N1 | H20 | 120.0° | 119.7° |
| C11 | C14 | N1 | H21 | 120.0° | 119.9° |
| C14 | C11 | C10 | H13 | 69.5° | 178.6° |
| C14 | C11 | C10 | H14 | 171.7° | 58.6° |
| C11 | C14 | H20 | H21 | 120.0° | 120.5° |
| C14 | C11 | C12 | H16 | 45.9° | 174.7° |
| C14 | C11 | C12 | H15 | 74.0° | 54.7° |
| C14 | N1 | C8 | H9 | 57.6° | 66.4° |
| C14 | N1 | C8 | H10 | 177.7° | 173.1° |
| N1 | C14 | H20 | H21 | 120.0° | 120.3° |
| N1 | C14 | C11 | H | 62.1° | 65.4° |
| H9 | C8 | C9 | H11 | 54.0° | 54.8° |
| H9 | C8 | C9 | H12 | 173.6° | 174.9° |
| H10 | C8 | C9 | H11 | 66.1° | 65.7° |
| H10 | C8 | C9 | H12 | 53.5° | 54.5° |
| H13 | C10 | C11 | H | 172.6° | 61.2° |
| H13 | C10 | C9 | H11 | 50.2° | 58.6° |
| H13 | C10 | C9 | H12 | 169.8° | 61.5° |
| H14 | C10 | C11 | H | 53.8° | 178.8° |
| H14 | C10 | C9 | H11 | 68.6° | 61.4° |
| H14 | C10 | C9 | H12 | 51.0° | 178.5° |
| H17 | C13 | C12 | H16 | 169.5° | 60.0° |
| H17 | C13 | C12 | H15 | 49.6° | 180.0° |
| H17 | C13 | O2 | H19 | 59.9° | 60.0° |
| H18 | C13 | C12 | H16 | 70.6° | 180.0° |
| H18 | C13 | C12 | H15 | 169.5° | 60.0° |
| H18 | C13 | O2 | H19 | 60.0° | 60.0° |
| H20 | C14 | C11 | H | 177.9° | 54.3° |
| H21 | C14 | C11 | H | 57.9° | 174.7° |
| H | C11 | C12 | H16 | 72.8° | 65.1° |
| H | C11 | C12 | H15 | 167.3° | 175.0° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.6° | 0.2° |
