A1BSB
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 | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| O1 | C8 | doub | 1.21Å | 1.23Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C11 | sing | 1.43Å | 1.44Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| N1 | C12 | sing | 1.35Å | 1.32Å | |
| C12 | O3 | doub | 1.21Å | 1.23Å | |
| C13 | C11 | sing | 1.53Å | 1.51Å | |
| N | C13 | sing | 1.47Å | 1.47Å | |
| 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 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | 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 | 118.0° | 117.0° |
| O | C | H1 | 109.5° | 109.4° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.0° | 120.1° |
| O | C1 | C6 | 114.8° | 120.1° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C2 | C1 | C6 | 120.7° | 119.8° |
| C1 | C2 | H4 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C2 | C3 | H5 | 119.8° | 120.0° |
| C3 | C2 | H4 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C3 | C4 | H6 | 120.0° | 119.9° |
| C4 | C3 | H5 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C5 | C4 | H6 | 120.0° | 119.9° |
| C4 | C5 | H7 | 119.6° | 119.9° |
| C5 | C6 | C1 | 118.3° | 120.0° |
| C5 | C6 | C7 | 121.6° | 120.0° |
| C6 | C5 | H7 | 119.6° | 120.0° |
| C1 | C6 | C7 | 119.9° | 120.0° |
| C6 | C7 | C8 | 109.7° | 109.4° |
| C6 | C7 | H8 | 109.4° | 109.5° |
| C6 | C7 | H9 | 109.4° | 109.4° |
| C7 | C8 | O1 | 120.8° | 120.1° |
| C7 | C8 | N | 116.6° | 119.9° |
| C8 | C7 | H8 | 109.4° | 109.5° |
| C8 | C7 | H9 | 109.4° | 109.5° |
| O1 | C8 | N | 122.6° | 120.0° |
| C8 | N | C9 | 124.9° | 121.0° |
| C8 | N | C13 | 116.0° | 121.0° |
| N | C9 | C10 | 110.6° | 108.4° |
| C9 | N | C13 | 118.8° | 118.0° |
| N | C9 | H10 | 109.2° | 109.7° |
| N | C9 | H11 | 109.2° | 109.7° |
| C9 | C10 | O2 | 110.1° | 109.2° |
| C9 | C10 | H13 | 109.3° | 109.5° |
| C9 | C10 | H12 | 109.3° | 109.6° |
| C10 | C9 | H10 | 109.2° | 109.7° |
| C10 | C9 | H11 | 109.2° | 109.7° |
| C10 | O2 | C11 | 110.0° | 114.2° |
| O2 | C10 | H13 | 109.3° | 109.5° |
| O2 | C10 | H12 | 109.3° | 109.5° |
| O2 | C11 | C12 | 112.0° | 109.5° |
| O2 | C11 | C13 | 109.7° | 109.3° |
| O2 | C11 | H | 111.0° | 109.6° |
| C11 | C12 | N1 | 117.5° | 120.0° |
| C11 | C12 | O3 | 118.4° | 120.0° |
| C12 | C11 | C13 | 104.1° | 109.5° |
| C12 | C11 | H | 109.9° | 109.5° |
| N1 | C12 | O3 | 124.1° | 120.0° |
| C12 | N1 | H15 | 120.0° | 120.0° |
| C12 | N1 | H14 | 120.0° | 120.0° |
| C11 | C13 | N | 111.8° | 108.4° |
| C11 | C13 | H16 | 108.9° | 109.7° |
| C11 | C13 | H17 | 108.9° | 109.6° |
| C13 | C11 | H | 110.0° | 109.5° |
| N | C13 | H16 | 108.9° | 109.7° |
| N | C13 | H17 | 108.9° | 109.7° |
| H15 | N1 | H14 | 120.0° | 120.1° |
| H8 | C7 | H9 | 109.4° | 109.5° |
| H13 | C10 | H12 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.6° |
| H10 | C9 | H11 | 109.5° | 109.7° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | 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 | 48.6° | 0.0° |
| C | O | C1 | C6 | 139.8° | 179.7° |
| O | C | H1 | H2 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 171.1° | 179.7° |
| O | C1 | C2 | C3 | 166.7° | 179.9° |
| O | C1 | C6 | C5 | 164.7° | 179.7° |
| O | C1 | C6 | C7 | 20.1° | 0.4° |
| C1 | O | C | H1 | 180.0° | 180.0° |
| C1 | O | C | H2 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 13.3° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 1.1° | 0.5° |
| C2 | C1 | C6 | C5 | 7.2° | 0.0° |
| C2 | C1 | C6 | C7 | 168.0° | 179.9° |
| C1 | C2 | C3 | H5 | 179.0° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 3.7° | 0.6° |
| C3 | C2 | C1 | C6 | 4.5° | 0.2° |
| C2 | C3 | C4 | H6 | 176.4° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C3 | C4 | C5 | H7 | 179.2° | 179.8° |
| C4 | C3 | C2 | H4 | 178.9° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 4.6° | 0.1° |
| C4 | C5 | C6 | C7 | 170.6° | 180.0° |
| C5 | C4 | C3 | H5 | 176.4° | 180.0° |
| C5 | C6 | C1 | C7 | 175.2° | 179.9° |
| C5 | C6 | C7 | C8 | 109.5° | 95.0° |
| C6 | C5 | C4 | H6 | 179.2° | 180.0° |
| C5 | C6 | C7 | H8 | 10.6° | 25.0° |
| C5 | C6 | C7 | H9 | 130.5° | 145.0° |
| C1 | C6 | C7 | C8 | 75.5° | 85.0° |
| C1 | C6 | C5 | H7 | 175.4° | 180.0° |
| C1 | C6 | C7 | H8 | 164.5° | 155.0° |
| C1 | C6 | C7 | H9 | 44.5° | 34.9° |
| C6 | C1 | C2 | H4 | 175.6° | 180.0° |
| C6 | C7 | C8 | H8 | 120.0° | 120.0° |
| C6 | C7 | C8 | H9 | 120.1° | 119.9° |
| C6 | C7 | C8 | O1 | 22.3° | 0.0° |
| C6 | C7 | C8 | N | 154.0° | 179.9° |
| C7 | C6 | C5 | H7 | 9.4° | 0.1° |
| C6 | C7 | H8 | H9 | 119.9° | 120.0° |
| C7 | C8 | O1 | N | 176.1° | 180.0° |
| C7 | C8 | N | C9 | 4.3° | 0.1° |
| C7 | C8 | N | C13 | 178.2° | 179.9° |
| C8 | C7 | H8 | H9 | 119.9° | 120.1° |
| O1 | C8 | N | C9 | 171.9° | 180.0° |
| O1 | C8 | N | C13 | 1.9° | 0.1° |
| O1 | C8 | C7 | H8 | 97.7° | 120.0° |
| O1 | C8 | C7 | H9 | 142.3° | 120.0° |
| C8 | N | C9 | C13 | 173.7° | 179.9° |
| C8 | N | C9 | C10 | 148.0° | 129.4° |
| C8 | N | C13 | C11 | 147.2° | 129.4° |
| N | C8 | C7 | H8 | 85.9° | 60.1° |
| N | C8 | C7 | H9 | 34.0° | 60.0° |
| C8 | N | C13 | H16 | 26.8° | 9.6° |
| C8 | N | C13 | H17 | 92.5° | 110.9° |
| C8 | N | C9 | H10 | 27.8° | 110.9° |
| C8 | N | C9 | H11 | 91.8° | 9.6° |
| N | C9 | C10 | H10 | 120.2° | 119.7° |
| N | C9 | C10 | H11 | 120.2° | 119.8° |
| N | C9 | C10 | O2 | 50.2° | 52.3° |
| C9 | N | C13 | C11 | 38.6° | 50.5° |
| N | C9 | C10 | H13 | 69.8° | 172.2° |
| N | C9 | C10 | H12 | 170.3° | 67.6° |
| C9 | N | C13 | H16 | 159.0° | 170.3° |
| C9 | N | C13 | H17 | 81.7° | 69.2° |
| N | C9 | H10 | H11 | 119.5° | 120.5° |
| C9 | C10 | O2 | H13 | 120.1° | 120.0° |
| C9 | C10 | O2 | H12 | 120.1° | 120.0° |
| C9 | C10 | O2 | C11 | 66.4° | 62.5° |
| C10 | C9 | N | C13 | 38.4° | 50.5° |
| C9 | C10 | H13 | H12 | 119.8° | 120.2° |
| C10 | C9 | H10 | H11 | 119.5° | 120.5° |
| C10 | O2 | C11 | C12 | 179.1° | 177.6° |
| C10 | O2 | C11 | C13 | 65.9° | 62.5° |
| O2 | C10 | H13 | H12 | 119.7° | 120.0° |
| C10 | O2 | C11 | H | 55.9° | 57.4° |
| O2 | C10 | C9 | H10 | 170.4° | 67.4° |
| O2 | C10 | C9 | H11 | 69.9° | 172.0° |
| O2 | C11 | C12 | C13 | 118.4° | 119.8° |
| O2 | C11 | C12 | H | 123.9° | 120.2° |
| O2 | C11 | C12 | N1 | 36.9° | 175.3° |
| O2 | C11 | C12 | O3 | 142.1° | 4.7° |
| O2 | C11 | C13 | H | 122.3° | 120.0° |
| O2 | C11 | C13 | N | 50.1° | 52.3° |
| C11 | O2 | C10 | H13 | 53.8° | 177.5° |
| C11 | O2 | C10 | H12 | 173.5° | 57.5° |
| O2 | C11 | C13 | H16 | 170.5° | 172.1° |
| O2 | C11 | C13 | H17 | 70.2° | 67.5° |
| C11 | C12 | N1 | O3 | 179.0° | 180.0° |
| C12 | C11 | C13 | H | 117.6° | 120.0° |
| C12 | C11 | C13 | N | 170.2° | 172.2° |
| C11 | C12 | N1 | H15 | 179.0° | 179.9° |
| C11 | C12 | N1 | H14 | 1.0° | 0.2° |
| C12 | C11 | C13 | H16 | 69.5° | 68.0° |
| C12 | C11 | C13 | H17 | 49.8° | 52.5° |
| N1 | C12 | C11 | C13 | 81.5° | 65.0° |
| C12 | N1 | H15 | H14 | 180.0° | 179.9° |
| N1 | C12 | C11 | H | 160.8° | 55.1° |
| O3 | C12 | C11 | C13 | 99.5° | 115.0° |
| O3 | C12 | N1 | H15 | 0.0° | 0.1° |
| O3 | C12 | N1 | H14 | 180.0° | 179.8° |
| O3 | C12 | C11 | H | 18.2° | 124.9° |
| C11 | C13 | N | H16 | 120.4° | 119.8° |
| C11 | C13 | N | H17 | 120.4° | 119.7° |
| C11 | C13 | H16 | H17 | 118.9° | 120.5° |
| N | C13 | H16 | H17 | 118.9° | 120.5° |
| N | C13 | C11 | H | 72.2° | 67.8° |
| C13 | N | C9 | H10 | 158.5° | 69.2° |
| C13 | N | C9 | H11 | 81.8° | 170.2° |
| H6 | C4 | C5 | H7 | 0.8° | 0.1° |
| H6 | C4 | C3 | H5 | 3.6° | 0.2° |
| H13 | C10 | C9 | H10 | 50.3° | 52.5° |
| H13 | C10 | C9 | H11 | 170.0° | 68.0° |
| H12 | C10 | C9 | H10 | 69.5° | 172.6° |
| H12 | C10 | C9 | H11 | 50.2° | 52.1° |
| H16 | C13 | C11 | H | 48.1° | 52.0° |
| H17 | C13 | C11 | H | 167.4° | 172.5° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 1.0° | 0.2° |
