M5X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C5 | sing | 1.43Å | 1.41Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C5 | C2 | sing | 1.51Å | 1.51Å | |
| O2 | C4 | doub | 1.21Å | 1.22Å | |
| C4 | N1 | sing | 1.34Å | 1.35Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.43Å | |
| N1 | C3 | sing | 1.40Å | 1.38Å | |
| C3 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C | S | sing | 1.76Å | 1.76Å | |
| C | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| S | O | doub | 1.42Å | 1.44Å | |
| S | N | sing | 1.66Å | 1.60Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| O3 | H5 | sing | 0.97Å | 0.95Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C5 | C4 | 110.8° | 110.5° |
| O3 | C5 | C2 | 112.9° | 110.5° |
| O3 | C5 | H2 | 111.5° | 110.6° |
| C5 | O3 | H5 | 109.5° | 114.0° |
| C4 | C5 | C2 | 101.2° | 104.1° |
| C5 | C4 | O2 | 125.2° | 126.4° |
| C5 | C4 | N1 | 108.9° | 107.1° |
| C4 | C5 | H2 | 109.9° | 110.6° |
| C5 | C2 | C1 | 132.6° | 132.8° |
| C5 | C2 | C3 | 108.7° | 106.3° |
| C2 | C5 | H2 | 110.0° | 110.5° |
| O2 | C4 | N1 | 125.8° | 126.4° |
| C4 | N1 | C3 | 111.7° | 112.2° |
| C4 | N1 | H1 | 124.1° | 123.9° |
| C1 | C2 | C3 | 118.7° | 120.9° |
| C2 | C1 | C | 119.5° | 119.9° |
| C2 | C1 | H6 | 120.2° | 120.1° |
| C2 | C3 | N1 | 109.3° | 110.2° |
| C2 | C3 | C6 | 121.6° | 118.9° |
| C1 | C | S | 119.1° | 120.1° |
| C1 | C | C7 | 121.5° | 119.8° |
| C | C1 | H6 | 120.3° | 120.0° |
| O1 | S | C | 107.3° | 106.4° |
| O1 | S | O | 119.1° | 123.1° |
| O1 | S | N | 107.1° | 106.4° |
| N1 | C3 | C6 | 129.1° | 130.8° |
| C3 | N1 | H1 | 124.2° | 123.9° |
| C3 | C6 | C7 | 119.2° | 120.1° |
| C3 | C6 | H3 | 120.4° | 119.9° |
| S | C | C7 | 119.4° | 120.0° |
| C | S | O | 107.2° | 106.4° |
| C | S | N | 108.8° | 107.2° |
| C | C7 | C6 | 119.5° | 120.4° |
| C | C7 | H4 | 120.3° | 119.8° |
| O | S | N | 107.0° | 106.4° |
| S | N | H7 | 109.5° | 120.0° |
| S | N | H8 | 109.5° | 120.0° |
| C7 | C6 | H3 | 120.4° | 120.0° |
| C6 | C7 | H4 | 120.2° | 119.8° |
| H7 | N | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C5 | C4 | C2 | 120.1° | 118.6° |
| O3 | C5 | C4 | H2 | 123.7° | 122.7° |
| O3 | C5 | C2 | H2 | 125.2° | 122.7° |
| O3 | C5 | C4 | O2 | 52.4° | 61.4° |
| O3 | C5 | C4 | N1 | 124.2° | 118.6° |
| O3 | C5 | C2 | C1 | 57.0° | 61.4° |
| O3 | C5 | C2 | C3 | 122.4° | 118.7° |
| C4 | C5 | C2 | H2 | 116.2° | 118.7° |
| C5 | C4 | O2 | N1 | 176.0° | 180.0° |
| C4 | C5 | C2 | C1 | 175.6° | 179.9° |
| C4 | C5 | C2 | C3 | 3.8° | 0.0° |
| C5 | C4 | N1 | C3 | 3.1° | 0.0° |
| C5 | C4 | N1 | H1 | 176.9° | 179.7° |
| C4 | C5 | O3 | H5 | 19.0° | 61.5° |
| C2 | C5 | C4 | O2 | 172.4° | 180.0° |
| C2 | C5 | C4 | N1 | 4.1° | 0.0° |
| C5 | C2 | C1 | C3 | 179.4° | 179.9° |
| C5 | C2 | C1 | C | 178.9° | 179.9° |
| C5 | C2 | C3 | N1 | 2.3° | 0.0° |
| C5 | C2 | C3 | C6 | 179.9° | 179.8° |
| C2 | C5 | O3 | H5 | 131.8° | 176.1° |
| C5 | C2 | C1 | H6 | 1.1° | 0.1° |
| O2 | C4 | N1 | C3 | 173.5° | 180.0° |
| O2 | C4 | N1 | H1 | 6.6° | 0.3° |
| O2 | C4 | C5 | H2 | 71.3° | 61.3° |
| C4 | N1 | C3 | C2 | 0.5° | 0.0° |
| C4 | N1 | C3 | H1 | 180.0° | 179.8° |
| C4 | N1 | C3 | C6 | 177.0° | 179.8° |
| N1 | C4 | C5 | H2 | 112.1° | 118.7° |
| C2 | C1 | C | H6 | 180.0° | 180.0° |
| C1 | C2 | C3 | N1 | 177.2° | 180.0° |
| C1 | C2 | C3 | C6 | 0.5° | 0.3° |
| C2 | C1 | C | S | 176.7° | 179.9° |
| C2 | C1 | C | C7 | 1.4° | 0.0° |
| C1 | C2 | C5 | H2 | 68.2° | 61.2° |
| C3 | C2 | C1 | C | 0.5° | 0.0° |
| C2 | C3 | N1 | C6 | 177.5° | 179.7° |
| C2 | C3 | C6 | C7 | 0.6° | 0.5° |
| C2 | C3 | N1 | H1 | 179.5° | 179.7° |
| C3 | C2 | C5 | H2 | 112.4° | 118.7° |
| C2 | C3 | C6 | H3 | 179.4° | 180.0° |
| C3 | C2 | C1 | H6 | 179.6° | 180.0° |
| C1 | C | S | O1 | 1.6° | 23.6° |
| C1 | C | S | C7 | 178.1° | 180.0° |
| C1 | C | S | O | 127.5° | 156.5° |
| C1 | C | S | N | 117.1° | 90.0° |
| C1 | C | C7 | C6 | 1.4° | 0.2° |
| C1 | C | C7 | H4 | 178.7° | 179.8° |
| O1 | S | C | O | 129.0° | 132.9° |
| O1 | S | C | N | 115.6° | 113.5° |
| O1 | S | C | C7 | 176.6° | 156.5° |
| O1 | S | O | N | 121.5° | 122.9° |
| O1 | S | N | H7 | 180.0° | 113.6° |
| O1 | S | N | H8 | 60.0° | 66.5° |
| N1 | C3 | C6 | C7 | 176.6° | 179.8° |
| N1 | C3 | C6 | H3 | 3.4° | 0.3° |
| C3 | C6 | C7 | C | 0.3° | 0.5° |
| C3 | C6 | C7 | H3 | 180.0° | 179.5° |
| C6 | C3 | N1 | H1 | 3.0° | 0.0° |
| C3 | C6 | C7 | H4 | 179.7° | 179.5° |
| C | S | O | N | 116.6° | 114.1° |
| S | C | C7 | C6 | 176.7° | 179.7° |
| S | C | C7 | H4 | 3.2° | 0.3° |
| S | C | C1 | H6 | 3.3° | 0.1° |
| C | S | N | H7 | 64.3° | 0.0° |
| C | S | N | H8 | 175.7° | 180.0° |
| C7 | C | S | O | 54.4° | 23.6° |
| C7 | C | S | N | 61.0° | 90.0° |
| C | C7 | C6 | H4 | 180.0° | 180.0° |
| C | C7 | C6 | H3 | 179.7° | 180.0° |
| C7 | C | C1 | H6 | 178.6° | 180.0° |
| O | S | N | H7 | 51.2° | 113.5° |
| O | S | N | H8 | 68.8° | 66.4° |
| S | N | H7 | H8 | 120.0° | 180.0° |
| H2 | C5 | O3 | H5 | 103.8° | 61.2° |
| H3 | C6 | C7 | H4 | 0.3° | 0.0° |
