A1A5B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | S1 | sing | 1.71Å | 1.74Å | Aromatic |
| C5 | C6 | doub | 1.34Å | 1.37Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.75Å | Aromatic |
| C6 | C2 | sing | 1.38Å | 1.43Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.42Å | |
| C3 | C4 | sing | 1.41Å | 1.48Å | |
| O5 | C4 | doub | 1.22Å | 1.25Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| C1 | C7 | sing | 1.48Å | 1.50Å | |
| C4 | O2 | sing | 1.35Å | 1.25Å | |
| C13 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| O4 | C12 | sing | 1.37Å | 1.36Å | |
| O4 | C11 | sing | 1.44Å | 1.40Å | |
| C12 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | O3 | sing | 1.36Å | 1.36Å | |
| C11 | O3 | sing | 1.44Å | 1.40Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C5 | C6 | 111.4° | 111.2° |
| C5 | S1 | C3 | 91.9° | 91.7° |
| S1 | C5 | H2 | 124.3° | 124.4° |
| C5 | C6 | C2 | 112.6° | 115.1° |
| C5 | C6 | H3 | 123.7° | 122.5° |
| C6 | C5 | H2 | 124.3° | 124.4° |
| S1 | C3 | C2 | 110.3° | 109.0° |
| S1 | C3 | C4 | 117.3° | 125.5° |
| C6 | C2 | C3 | 113.8° | 113.0° |
| C6 | C2 | N1 | 124.8° | 123.5° |
| C2 | C6 | H3 | 123.7° | 122.4° |
| O1 | C1 | N1 | 124.3° | 120.0° |
| O1 | C1 | C7 | 119.1° | 120.0° |
| C3 | C2 | N1 | 121.4° | 123.5° |
| C2 | C3 | C4 | 132.5° | 125.5° |
| C2 | N1 | C1 | 128.6° | 120.0° |
| C2 | N1 | H1 | 115.7° | 120.0° |
| C3 | C4 | O5 | 118.7° | 120.0° |
| C3 | C4 | O2 | 118.3° | 120.0° |
| O5 | C4 | O2 | 123.0° | 120.0° |
| N1 | C1 | C7 | 116.5° | 120.1° |
| C1 | N1 | H1 | 115.7° | 120.0° |
| C1 | C7 | C13 | 119.3° | 120.1° |
| C1 | C7 | C8 | 121.3° | 120.0° |
| C4 | O2 | H9 | 109.5° | 113.9° |
| C7 | C13 | C12 | 118.8° | 119.9° |
| C13 | C7 | C8 | 119.3° | 119.9° |
| C7 | C13 | H8 | 120.6° | 120.1° |
| C13 | C12 | O4 | 128.6° | 131.4° |
| C13 | C12 | C10 | 121.5° | 120.0° |
| C12 | C13 | H8 | 120.6° | 120.1° |
| C7 | C8 | C9 | 120.9° | 120.0° |
| C7 | C8 | H4 | 119.6° | 120.0° |
| C12 | O4 | C11 | 105.3° | 105.4° |
| O4 | C12 | C10 | 109.9° | 108.6° |
| O4 | C11 | O3 | 109.1° | 103.8° |
| O4 | C11 | H7 | 109.6° | 110.6° |
| O4 | C11 | H6 | 109.5° | 110.6° |
| C12 | C10 | C9 | 121.5° | 120.1° |
| C12 | C10 | O3 | 109.3° | 108.6° |
| C8 | C9 | C10 | 118.0° | 120.2° |
| C8 | C9 | H5 | 121.0° | 119.9° |
| C9 | C8 | H4 | 119.6° | 120.0° |
| C9 | C10 | O3 | 129.2° | 131.3° |
| C10 | C9 | H5 | 121.0° | 119.9° |
| C10 | O3 | C11 | 105.7° | 105.5° |
| O3 | C11 | H7 | 109.6° | 110.6° |
| O3 | C11 | H6 | 109.6° | 110.5° |
| H7 | C11 | H6 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C5 | C6 | H2 | 180.0° | 179.7° |
| S1 | C5 | C6 | C2 | 0.1° | 0.1° |
| C5 | S1 | C3 | C2 | 0.0° | 0.2° |
| C5 | S1 | C3 | C4 | 179.7° | 180.0° |
| S1 | C5 | C6 | H3 | 179.9° | 179.8° |
| C6 | C5 | S1 | C3 | 0.0° | 0.2° |
| C5 | C6 | C2 | H3 | 180.0° | 179.9° |
| C5 | C6 | C2 | C3 | 0.1° | 0.1° |
| C5 | C6 | C2 | N1 | 179.1° | 179.9° |
| S1 | C3 | C2 | C6 | 0.1° | 0.2° |
| S1 | C3 | C2 | C4 | 179.6° | 179.8° |
| S1 | C3 | C2 | N1 | 179.1° | 179.7° |
| S1 | C3 | C4 | O5 | 18.2° | 179.7° |
| S1 | C3 | C4 | O2 | 162.7° | 0.3° |
| C3 | S1 | C5 | H2 | 179.9° | 179.9° |
| C6 | C2 | C3 | N1 | 179.0° | 179.9° |
| C6 | C2 | C3 | C4 | 179.7° | 180.0° |
| C6 | C2 | N1 | C1 | 32.1° | 6.2° |
| C2 | C6 | C5 | H2 | 179.9° | 179.8° |
| C6 | C2 | N1 | H1 | 147.9° | 173.8° |
| O1 | C1 | N1 | C2 | 1.4° | 5.4° |
| O1 | C1 | N1 | C7 | 179.9° | 180.0° |
| O1 | C1 | C7 | C13 | 16.3° | 0.0° |
| O1 | C1 | C7 | C8 | 162.4° | 179.6° |
| O1 | C1 | N1 | H1 | 178.5° | 174.6° |
| C2 | C3 | C4 | O5 | 161.3° | 0.1° |
| C3 | C2 | N1 | C1 | 149.0° | 173.7° |
| C2 | C3 | C4 | O2 | 17.8° | 180.0° |
| C3 | C2 | C6 | H3 | 179.9° | 180.0° |
| C3 | C2 | N1 | H1 | 30.9° | 6.3° |
| N1 | C2 | C3 | C4 | 1.3° | 0.1° |
| C2 | N1 | C1 | H1 | 180.0° | 180.0° |
| C2 | N1 | C1 | C7 | 178.4° | 174.6° |
| N1 | C2 | C6 | H3 | 0.9° | 0.1° |
| C3 | C4 | O5 | O2 | 179.0° | 179.9° |
| C3 | C4 | O2 | H9 | 179.0° | 179.9° |
| O5 | C4 | O2 | H9 | 0.0° | 0.0° |
| N1 | C1 | C7 | C13 | 163.8° | 180.0° |
| N1 | C1 | C7 | C8 | 17.4° | 0.4° |
| C1 | C7 | C13 | C8 | 178.8° | 179.6° |
| C1 | C7 | C13 | C12 | 179.7° | 180.0° |
| C1 | C7 | C8 | C9 | 179.7° | 179.7° |
| C1 | C7 | C13 | H8 | 0.3° | 0.3° |
| C1 | C7 | C8 | H4 | 0.3° | 0.4° |
| C7 | C1 | N1 | H1 | 1.6° | 5.4° |
| C7 | C13 | C12 | H8 | 180.0° | 179.7° |
| C7 | C13 | C12 | O4 | 179.5° | 179.7° |
| C7 | C13 | C12 | C10 | 0.6° | 0.3° |
| C13 | C7 | C8 | C9 | 1.0° | 0.1° |
| C13 | C7 | C8 | H4 | 179.0° | 180.0° |
| C12 | C13 | C7 | C8 | 0.9° | 0.4° |
| C13 | C12 | O4 | C10 | 179.9° | 180.0° |
| C13 | C12 | O4 | C11 | 175.2° | 162.6° |
| C13 | C12 | C10 | C9 | 0.3° | 0.0° |
| C13 | C12 | C10 | O3 | 180.0° | 180.0° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.7° | 0.2° |
| C7 | C8 | C9 | H5 | 179.3° | 179.9° |
| C8 | C7 | C13 | H8 | 179.1° | 179.9° |
| O4 | C12 | C10 | C9 | 179.8° | 180.0° |
| O4 | C12 | C10 | O3 | 0.1° | 0.0° |
| C12 | O4 | C11 | O3 | 7.8° | 27.2° |
| C12 | O4 | C11 | H7 | 127.8° | 91.4° |
| C12 | O4 | C11 | H6 | 112.1° | 145.8° |
| O4 | C12 | C13 | H8 | 0.5° | 0.0° |
| C11 | O4 | C12 | C10 | 4.9° | 17.3° |
| O4 | C11 | O3 | C10 | 7.8° | 27.3° |
| O4 | C11 | O3 | H7 | 119.9° | 118.6° |
| O4 | C11 | O3 | H6 | 119.9° | 118.6° |
| O4 | C11 | H7 | H6 | 120.1° | 122.9° |
| C12 | C10 | C9 | C8 | 0.4° | 0.3° |
| C12 | C10 | C9 | O3 | 179.6° | 180.0° |
| C12 | C10 | O3 | C11 | 4.7° | 17.4° |
| C12 | C10 | C9 | H5 | 179.7° | 180.0° |
| C10 | C12 | C13 | H8 | 179.4° | 180.0° |
| C8 | C9 | C10 | H5 | 180.0° | 179.7° |
| C8 | C9 | C10 | O3 | 180.0° | 179.7° |
| C9 | C10 | O3 | C11 | 174.9° | 162.6° |
| C10 | C9 | C8 | H4 | 179.3° | 179.7° |
| O3 | C10 | C9 | H5 | 0.1° | 0.0° |
| C10 | O3 | C11 | H7 | 127.7° | 91.3° |
| C10 | O3 | C11 | H6 | 112.1° | 145.9° |
| O3 | C11 | H7 | H6 | 120.2° | 122.8° |
| H3 | C6 | C5 | H2 | 0.1° | 0.1° |
| H5 | C9 | C8 | H4 | 0.6° | 0.0° |
