M5A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C8 | doub | 1.21Å | 1.25Å | |
| C8 | O | sing | 1.34Å | 1.24Å | |
| C8 | C | sing | 1.51Å | 1.50Å | |
| O2 | C9 | doub | 1.22Å | 1.24Å | |
| C3 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.47Å | |
| C | C5 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C4 | sing | 1.48Å | 1.51Å | |
| C9 | C10 | sing | 1.46Å | 1.50Å | |
| C4 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| S | C10 | sing | 1.76Å | 1.73Å | Aromatic |
| S | C13 | sing | 1.71Å | 1.73Å | Aromatic |
| C10 | C11 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.34Å | 1.40Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| O | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C8 | O | 123.0° | 120.0° |
| O1 | C8 | C | 120.6° | 120.0° |
| O | C8 | C | 116.4° | 120.0° |
| C8 | O | H12 | 109.5° | 116.9° |
| C8 | C | C1 | 112.0° | 109.5° |
| C8 | C | C5 | 113.2° | 109.5° |
| C8 | C | H8 | 107.0° | 109.4° |
| O2 | C9 | C4 | 119.5° | 120.0° |
| O2 | C9 | C10 | 122.0° | 120.0° |
| C7 | C3 | C1 | 117.9° | 120.2° |
| C3 | C7 | C4 | 121.5° | 119.9° |
| C3 | C7 | H6 | 119.3° | 120.1° |
| C7 | C3 | H7 | 121.1° | 120.0° |
| C3 | C1 | C | 118.9° | 119.9° |
| C3 | C1 | C2 | 121.3° | 120.3° |
| C1 | C3 | H7 | 121.0° | 119.9° |
| C7 | C4 | C9 | 115.4° | 120.2° |
| C7 | C4 | C6 | 120.7° | 119.7° |
| C4 | C7 | H6 | 119.2° | 120.0° |
| C1 | C | C5 | 110.3° | 109.5° |
| C | C1 | C2 | 119.8° | 119.8° |
| C1 | C | H8 | 107.4° | 109.5° |
| C5 | C | H8 | 106.7° | 109.4° |
| C | C5 | H9 | 109.5° | 109.4° |
| C | C5 | H10 | 109.5° | 109.5° |
| C | C5 | H11 | 109.4° | 109.5° |
| C1 | C2 | C6 | 120.7° | 120.1° |
| C1 | C2 | H5 | 119.6° | 119.9° |
| C4 | C9 | C10 | 118.4° | 120.0° |
| C9 | C4 | C6 | 123.9° | 120.2° |
| C9 | C10 | S | 116.9° | 125.4° |
| C9 | C10 | C11 | 133.0° | 125.5° |
| C4 | C6 | C2 | 117.8° | 119.9° |
| C4 | C6 | H4 | 121.1° | 120.0° |
| C2 | C6 | H4 | 121.1° | 120.1° |
| C6 | C2 | H5 | 119.6° | 119.9° |
| C10 | S | C13 | 94.4° | 91.6° |
| S | C10 | C11 | 110.0° | 109.1° |
| S | C13 | C12 | 107.3° | 111.0° |
| S | C13 | H3 | 126.3° | 124.5° |
| C10 | C11 | C12 | 112.1° | 113.3° |
| C10 | C11 | H1 | 124.0° | 123.3° |
| C11 | C12 | C13 | 116.2° | 115.1° |
| C12 | C11 | H1 | 123.9° | 123.4° |
| C11 | C12 | H2 | 121.9° | 122.4° |
| C13 | C12 | H2 | 121.9° | 122.5° |
| C12 | C13 | H3 | 126.4° | 124.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H9 | C5 | H11 | 109.5° | 109.4° |
| H10 | C5 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C8 | O | C | 179.3° | 180.0° |
| O1 | C8 | C | C1 | 17.2° | 0.0° |
| O1 | C8 | C | C5 | 108.2° | 120.0° |
| O1 | C8 | C | H8 | 134.6° | 120.0° |
| O1 | C8 | O | H12 | 0.0° | 0.1° |
| O | C8 | C | C1 | 162.1° | 180.0° |
| O | C8 | C | C5 | 72.5° | 59.9° |
| O | C8 | C | H8 | 44.7° | 60.0° |
| C8 | C | C1 | C3 | 75.4° | 120.0° |
| C8 | C | C1 | C5 | 127.0° | 120.0° |
| C8 | C | C1 | H8 | 117.1° | 120.0° |
| C8 | C | C5 | H8 | 117.4° | 120.0° |
| C8 | C | C1 | C2 | 105.1° | 60.2° |
| C8 | C | C5 | H9 | 180.0° | 60.0° |
| C8 | C | C5 | H10 | 60.0° | 179.9° |
| C8 | C | C5 | H11 | 60.0° | 59.9° |
| C | C8 | O | H12 | 179.3° | 180.0° |
| O2 | C9 | C4 | C7 | 10.6° | 153.0° |
| O2 | C9 | C4 | C10 | 176.4° | 179.7° |
| O2 | C9 | C4 | C6 | 171.7° | 26.6° |
| O2 | C9 | C10 | S | 8.7° | 172.9° |
| O2 | C9 | C10 | C11 | 171.5° | 6.8° |
| C7 | C3 | C1 | H7 | 180.0° | 179.9° |
| C3 | C7 | C4 | H6 | 180.0° | 180.0° |
| C7 | C3 | C1 | C | 179.9° | 180.0° |
| C7 | C3 | C1 | C2 | 0.3° | 0.2° |
| C3 | C7 | C4 | C9 | 178.1° | 180.0° |
| C3 | C7 | C4 | C6 | 0.3° | 0.3° |
| C1 | C3 | C7 | C4 | 0.2° | 0.0° |
| C3 | C1 | C | C2 | 179.6° | 179.8° |
| C3 | C1 | C | C5 | 51.6° | 120.0° |
| C3 | C1 | C2 | C6 | 0.1° | 0.2° |
| C3 | C1 | C2 | H5 | 179.9° | 179.8° |
| C1 | C3 | C7 | H6 | 179.8° | 180.0° |
| C3 | C1 | C | H8 | 167.5° | 0.0° |
| C7 | C4 | C9 | C6 | 177.7° | 179.7° |
| C7 | C4 | C9 | C10 | 165.7° | 27.2° |
| C7 | C4 | C6 | C2 | 0.7° | 0.3° |
| C7 | C4 | C6 | H4 | 179.3° | 179.8° |
| C4 | C7 | C3 | H7 | 179.7° | 180.0° |
| C1 | C | C5 | H8 | 116.3° | 120.0° |
| C | C1 | C2 | C6 | 179.5° | 180.0° |
| C | C1 | C2 | H5 | 0.5° | 0.0° |
| C | C1 | C3 | H7 | 0.1° | 0.1° |
| C1 | C | C5 | H9 | 53.7° | 60.0° |
| C1 | C | C5 | H10 | 173.7° | 59.9° |
| C1 | C | C5 | H11 | 66.3° | 180.0° |
| C5 | C | C1 | C2 | 127.9° | 59.8° |
| C | C5 | H9 | H10 | 120.0° | 120.0° |
| C | C5 | H9 | H11 | 120.0° | 120.0° |
| C | C5 | H10 | H11 | 120.0° | 120.1° |
| C1 | C2 | C6 | C4 | 0.6° | 0.1° |
| C1 | C2 | C6 | H5 | 180.0° | 180.0° |
| C1 | C2 | C6 | H4 | 179.4° | 180.0° |
| C2 | C1 | C3 | H7 | 179.6° | 179.7° |
| C2 | C1 | C | H8 | 12.1° | 179.8° |
| C9 | C4 | C6 | C2 | 178.3° | 180.0° |
| C4 | C9 | C10 | S | 175.0° | 6.8° |
| C4 | C9 | C10 | C11 | 4.8° | 173.4° |
| C9 | C4 | C6 | H4 | 1.8° | 0.1° |
| C9 | C4 | C7 | H6 | 1.9° | 0.1° |
| C10 | C9 | C4 | C6 | 11.9° | 153.1° |
| C9 | C10 | S | C11 | 179.8° | 179.8° |
| C9 | C10 | S | C13 | 179.4° | 179.9° |
| C9 | C10 | C11 | C12 | 179.6° | 180.0° |
| C9 | C10 | C11 | H1 | 0.4° | 0.1° |
| C4 | C6 | C2 | H4 | 180.0° | 179.9° |
| C4 | C6 | C2 | H5 | 179.4° | 179.9° |
| C6 | C4 | C7 | H6 | 179.7° | 179.7° |
| S | C10 | C11 | C12 | 0.2° | 0.2° |
| C10 | S | C13 | C12 | 0.5° | 0.3° |
| S | C10 | C11 | H1 | 179.8° | 179.8° |
| C10 | S | C13 | H3 | 179.5° | 179.9° |
| C13 | S | C10 | C11 | 0.4° | 0.3° |
| S | C13 | C12 | C11 | 0.6° | 0.3° |
| S | C13 | C12 | H3 | 180.0° | 179.7° |
| S | C13 | C12 | H2 | 179.4° | 179.8° |
| C10 | C11 | C12 | H1 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C10 | C11 | C12 | H2 | 179.7° | 179.9° |
| C11 | C12 | C13 | H2 | 180.0° | 179.9° |
| C11 | C12 | C13 | H3 | 179.4° | 180.0° |
| C13 | C12 | C11 | H1 | 179.7° | 179.9° |
| H1 | C11 | C12 | H2 | 0.3° | 0.0° |
| H2 | C12 | C13 | H3 | 0.6° | 0.1° |
| H4 | C6 | C2 | H5 | 0.6° | 0.0° |
| H6 | C7 | C3 | H7 | 0.2° | 0.0° |
| H8 | C | C5 | H9 | 62.6° | 179.9° |
| H8 | C | C5 | H10 | 57.4° | 60.1° |
| H8 | C | C5 | H11 | 177.4° | 60.0° |
| H9 | C5 | H10 | H11 | 120.0° | 120.0° |
