M28
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S | sing | 1.75Å | 1.74Å | |
| C1 | C2 | doub | 1.40Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | C7 | sing | 1.49Å | 1.48Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| S | O1 | doub | 1.46Å | 1.44Å | |
| S | O2 | doub | 1.46Å | 1.46Å | |
| S | N3 | sing | 1.71Å | 1.59Å | |
| N3 | HN31 | sing | 1.03Å | 1.00Å | |
| N3 | HN32 | sing | 1.03Å | 1.00Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.10Å | 1.10Å | |
| C7 | H72 | sing | 1.10Å | 1.10Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | H81 | sing | 1.10Å | 1.10Å | |
| C8 | H82 | sing | 1.10Å | 1.10Å | |
| C9 | O4 | doub | 1.22Å | 1.25Å | |
| C9 | O5 | sing | 1.36Å | 1.26Å | |
| O5 | HO5 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C1 | C2 | 121.4° | 120.0° |
| S | C1 | C6 | 117.6° | 120.1° |
| C1 | S | O1 | 105.2° | 108.3° |
| C1 | S | O2 | 106.3° | 108.5° |
| C1 | S | N3 | 105.4° | 101.0° |
| C2 | C1 | C6 | 120.9° | 120.0° |
| C1 | C2 | C3 | 119.4° | 120.0° |
| C1 | C2 | H2 | 120.3° | 120.6° |
| C1 | C6 | C5 | 118.0° | 120.0° |
| C1 | C6 | H6 | 121.0° | 120.6° |
| C3 | C2 | H2 | 120.3° | 119.4° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H3 | 119.9° | 119.5° |
| C4 | C3 | H3 | 119.9° | 120.5° |
| C3 | C4 | C5 | 118.1° | 120.0° |
| C3 | C4 | C7 | 122.3° | 120.0° |
| C5 | C4 | C7 | 119.6° | 120.0° |
| C4 | C5 | C6 | 123.4° | 120.0° |
| C4 | C5 | H5 | 118.3° | 120.6° |
| C4 | C7 | C8 | 105.6° | 113.7° |
| C4 | C7 | H71 | 110.8° | 110.5° |
| C4 | C7 | H72 | 111.7° | 109.3° |
| C6 | C5 | H5 | 118.3° | 119.5° |
| C5 | C6 | H6 | 121.0° | 119.4° |
| O1 | S | O2 | 116.8° | 119.8° |
| O1 | S | N3 | 112.2° | 108.8° |
| O2 | S | N3 | 110.0° | 108.7° |
| S | N3 | HN31 | 109.5° | 118.0° |
| S | N3 | HN32 | 109.4° | 118.0° |
| HN31 | N3 | HN32 | 109.4° | 113.9° |
| C8 | C7 | H71 | 110.8° | 109.3° |
| C8 | C7 | H72 | 111.6° | 108.5° |
| C7 | C8 | C9 | 123.3° | 111.7° |
| C7 | C8 | H81 | 105.1° | 110.3° |
| C7 | C8 | H82 | 101.8° | 111.8° |
| H71 | C7 | H72 | 106.5° | 105.1° |
| C9 | C8 | H81 | 105.1° | 106.8° |
| C9 | C8 | H82 | 101.8° | 110.2° |
| C8 | C9 | O4 | 120.1° | 123.8° |
| C8 | C9 | O5 | 120.0° | 112.9° |
| H81 | C8 | H82 | 121.2° | 105.8° |
| O4 | C9 | O5 | 119.9° | 123.3° |
| C9 | O5 | HO5 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C1 | C2 | C6 | 179.4° | 180.0° |
| S | C1 | C2 | C3 | 179.9° | 180.0° |
| S | C1 | C2 | H2 | 0.1° | 0.0° |
| S | C1 | C6 | C5 | 179.8° | 180.0° |
| S | C1 | C6 | H6 | 0.1° | 0.1° |
| C1 | S | O1 | O2 | 117.6° | 125.1° |
| C1 | S | O1 | N3 | 114.1° | 109.0° |
| C1 | S | O2 | N3 | 113.6° | 109.0° |
| C1 | S | N3 | HN31 | 156.4° | 108.4° |
| C1 | S | N3 | HN32 | 36.4° | 108.4° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C2 | C1 | C6 | H6 | 179.3° | 179.9° |
| C2 | C1 | S | O1 | 25.9° | 155.7° |
| C2 | C1 | S | O2 | 98.6° | 24.2° |
| C2 | C1 | S | N3 | 144.6° | 90.0° |
| C6 | C1 | C2 | C3 | 0.7° | 0.0° |
| C6 | C1 | C2 | H2 | 179.3° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.9° | 179.9° |
| C6 | C1 | S | O1 | 153.5° | 24.3° |
| C6 | C1 | S | O2 | 82.0° | 155.8° |
| C6 | C1 | S | N3 | 34.8° | 90.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C2 | C3 | C4 | C7 | 179.8° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C5 | C7 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | H5 | 179.4° | 179.9° |
| C3 | C4 | C7 | C8 | 135.0° | 90.0° |
| C3 | C4 | C7 | H71 | 15.0° | 33.4° |
| C3 | C4 | C7 | H72 | 103.5° | 148.6° |
| H3 | C3 | C4 | C5 | 179.4° | 180.0° |
| H3 | C3 | C4 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C5 | C4 | C7 | C8 | 44.5° | 90.0° |
| C5 | C4 | C7 | H71 | 164.5° | 146.6° |
| C5 | C4 | C7 | H72 | 77.0° | 31.4° |
| C7 | C4 | C5 | C6 | 179.8° | 180.0° |
| C7 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | C7 | C8 | H71 | 120.0° | 124.1° |
| C4 | C7 | C8 | H72 | 121.5° | 121.8° |
| C4 | C7 | H71 | H72 | 121.6° | 117.8° |
| C4 | C7 | C8 | C9 | 176.6° | 178.6° |
| C4 | C7 | C8 | H81 | 63.4° | 60.0° |
| C4 | C7 | C8 | H82 | 63.8° | 57.4° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| O1 | S | O2 | N3 | 129.4° | 126.0° |
| O1 | S | N3 | HN31 | 42.5° | 5.5° |
| O1 | S | N3 | HN32 | 77.5° | 137.7° |
| O2 | S | N3 | HN31 | 89.4° | 137.6° |
| O2 | S | N3 | HN32 | 150.6° | 5.6° |
| S | N3 | HN31 | HN32 | 120.0° | 144.7° |
| C8 | C7 | H71 | H72 | 121.6° | 116.3° |
| C7 | C8 | C9 | H81 | 120.0° | 120.6° |
| C7 | C8 | C9 | H82 | 112.9° | 124.9° |
| C7 | C8 | H81 | H82 | 114.3° | 121.1° |
| C7 | C8 | C9 | O4 | 26.3° | 0.7° |
| C7 | C8 | C9 | O5 | 155.5° | 178.1° |
| H71 | C7 | C8 | C9 | 56.7° | 57.4° |
| H71 | C7 | C8 | H81 | 176.7° | 175.9° |
| H71 | C7 | C8 | H82 | 56.2° | 66.7° |
| H72 | C7 | C8 | C9 | 61.9° | 56.7° |
| H72 | C7 | C8 | H81 | 58.1° | 61.8° |
| H72 | C7 | C8 | H82 | 174.7° | 179.2° |
| C9 | C8 | H81 | H82 | 114.2° | 117.4° |
| C8 | C9 | O4 | O5 | 178.2° | 178.6° |
| C8 | C9 | O5 | HO5 | 178.1° | 178.7° |
| H81 | C8 | C9 | O4 | 146.3° | 120.0° |
| H81 | C8 | C9 | O5 | 35.5° | 61.3° |
| H82 | C8 | C9 | O4 | 86.5° | 125.6° |
| H82 | C8 | C9 | O5 | 91.6° | 53.1° |
| O4 | C9 | O5 | HO5 | 0.0° | 0.0° |
