M25
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S | sing | 1.75Å | 1.76Å | |
| C1 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C7 | sing | 1.49Å | 1.51Å | |
| C5 | C6 | sing | 1.39Å | 1.41Å | 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 | N1 | sing | 1.71Å | 1.64Å | |
| N1 | HN11 | sing | 1.03Å | 1.00Å | |
| N1 | HN12 | sing | 1.03Å | 1.00Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H71 | sing | 1.10Å | 1.10Å | |
| C7 | H72 | sing | 1.10Å | 1.10Å | |
| C8 | N2 | sing | 1.44Å | 1.46Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.10Å | 1.10Å | |
| N2 | C9 | sing | 1.39Å | 1.37Å | |
| N2 | HN2 | sing | 1.02Å | 1.00Å | |
| C9 | O3 | doub | 1.23Å | 1.24Å | |
| C9 | C10 | sing | 1.49Å | 1.52Å | |
| C10 | H101 | sing | 1.10Å | 1.10Å | |
| C10 | H102 | sing | 1.10Å | 1.10Å | |
| C10 | H103 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C1 | C6 | 118.7° | 120.1° |
| S | C1 | C2 | 119.5° | 120.0° |
| C1 | S | O1 | 109.3° | 108.3° |
| C1 | S | O2 | 104.8° | 108.5° |
| C1 | S | N1 | 108.5° | 101.0° |
| C6 | C1 | C2 | 121.9° | 120.0° |
| C1 | C6 | C5 | 118.0° | 120.0° |
| C1 | C6 | H6 | 121.0° | 120.6° |
| C1 | C2 | C3 | 118.2° | 120.0° |
| C1 | C2 | H2 | 120.9° | 120.6° |
| C3 | C2 | H2 | 120.9° | 119.4° |
| C2 | C3 | C4 | 122.6° | 120.0° |
| C2 | C3 | H3 | 118.7° | 119.5° |
| C4 | C3 | H3 | 118.7° | 120.5° |
| C3 | C4 | C5 | 118.2° | 120.0° |
| C3 | C4 | C7 | 120.0° | 120.0° |
| C5 | C4 | C7 | 121.8° | 120.0° |
| C4 | C5 | C6 | 121.1° | 120.0° |
| C4 | C5 | H5 | 119.5° | 120.6° |
| C4 | C7 | C8 | 111.4° | 113.6° |
| C4 | C7 | H71 | 108.8° | 109.4° |
| C4 | C7 | H72 | 108.4° | 110.6° |
| C6 | C5 | H5 | 119.4° | 119.5° |
| C5 | C6 | H6 | 121.0° | 119.4° |
| O1 | S | O2 | 116.5° | 119.8° |
| O1 | S | N1 | 108.3° | 108.8° |
| O2 | S | N1 | 109.3° | 108.7° |
| S | N1 | HN11 | 109.5° | 118.0° |
| S | N1 | HN12 | 109.4° | 118.0° |
| HN11 | N1 | HN12 | 109.5° | 113.9° |
| C8 | C7 | H71 | 108.8° | 108.5° |
| C8 | C7 | H72 | 108.4° | 109.3° |
| C7 | C8 | N2 | 109.4° | 112.3° |
| C7 | C8 | H81 | 109.5° | 110.5° |
| C7 | C8 | H82 | 109.5° | 111.3° |
| H71 | C7 | H72 | 111.0° | 105.2° |
| N2 | C8 | H81 | 109.5° | 106.7° |
| N2 | C8 | H82 | 109.5° | 107.5° |
| C8 | N2 | C9 | 122.3° | 123.4° |
| C8 | N2 | HN2 | 118.8° | 118.3° |
| H81 | C8 | H82 | 109.4° | 108.2° |
| C9 | N2 | HN2 | 118.9° | 118.3° |
| N2 | C9 | O3 | 124.6° | 126.2° |
| N2 | C9 | C10 | 113.5° | 114.3° |
| O3 | C9 | C10 | 122.0° | 119.5° |
| C9 | C10 | H101 | 109.5° | 112.5° |
| C9 | C10 | H102 | 109.5° | 112.4° |
| C9 | C10 | H103 | 109.4° | 115.3° |
| H101 | C10 | H102 | 109.4° | 105.3° |
| H101 | C10 | H103 | 109.5° | 105.3° |
| H102 | C10 | H103 | 109.5° | 105.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C1 | C6 | C2 | 179.7° | 180.0° |
| S | C1 | C2 | C3 | 179.9° | 180.0° |
| S | C1 | C2 | H2 | 0.1° | 0.0° |
| S | C1 | C6 | C5 | 180.0° | 180.0° |
| S | C1 | C6 | H6 | 0.0° | 0.1° |
| C1 | S | O1 | O2 | 118.4° | 125.1° |
| C1 | S | O1 | N1 | 118.0° | 109.0° |
| C1 | S | O2 | N1 | 116.0° | 109.0° |
| C1 | S | N1 | HN11 | 166.9° | 108.4° |
| C1 | S | N1 | HN12 | 46.9° | 108.4° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | H2 | 179.6° | 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 | 13.8° | 24.3° |
| C6 | C1 | S | O2 | 111.6° | 155.8° |
| C6 | C1 | S | N1 | 131.8° | 90.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | H6 | 179.7° | 179.9° |
| C2 | C1 | S | O1 | 165.9° | 155.7° |
| C2 | C1 | S | O2 | 68.6° | 24.2° |
| C2 | C1 | S | N1 | 48.0° | 90.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C7 | 179.6° | 180.0° |
| H2 | C2 | C3 | C4 | 179.7° | 180.0° |
| H2 | C2 | C3 | H3 | 0.3° | 0.0° |
| C3 | C4 | C5 | C7 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C3 | C4 | C7 | C8 | 87.0° | 90.0° |
| C3 | C4 | C7 | H71 | 153.0° | 148.7° |
| C3 | C4 | C7 | H72 | 32.1° | 33.3° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C4 | C7 | 0.5° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C5 | C4 | C7 | C8 | 92.6° | 90.0° |
| C5 | C4 | C7 | H71 | 27.3° | 31.3° |
| C5 | C4 | C7 | H72 | 148.2° | 146.7° |
| C7 | C4 | C5 | C6 | 179.7° | 180.0° |
| C7 | C4 | C5 | H5 | 0.4° | 0.0° |
| C4 | C7 | C8 | H71 | 120.0° | 121.8° |
| C4 | C7 | C8 | H72 | 119.2° | 124.0° |
| C4 | C7 | H71 | H72 | 119.2° | 118.8° |
| C4 | C7 | C8 | N2 | 179.5° | 60.8° |
| C4 | C7 | C8 | H81 | 59.6° | 180.0° |
| C4 | C7 | C8 | H82 | 60.4° | 59.8° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| O1 | S | O2 | N1 | 123.1° | 126.0° |
| O1 | S | N1 | HN11 | 48.3° | 5.5° |
| O1 | S | N1 | HN12 | 71.7° | 137.7° |
| O2 | S | N1 | HN11 | 79.5° | 137.6° |
| O2 | S | N1 | HN12 | 160.5° | 5.6° |
| S | N1 | HN11 | HN12 | 120.0° | 144.7° |
| C8 | C7 | H71 | H72 | 119.2° | 116.9° |
| C7 | C8 | N2 | H81 | 120.0° | 121.3° |
| C7 | C8 | N2 | H82 | 120.0° | 122.8° |
| C7 | C8 | H81 | H82 | 120.1° | 122.1° |
| C7 | C8 | N2 | C9 | 92.0° | 90.0° |
| C7 | C8 | N2 | HN2 | 88.0° | 90.0° |
| H71 | C7 | C8 | N2 | 60.5° | 177.3° |
| H71 | C7 | C8 | H81 | 179.5° | 58.2° |
| H71 | C7 | C8 | H82 | 59.5° | 62.0° |
| H72 | C7 | C8 | N2 | 60.3° | 63.1° |
| H72 | C7 | C8 | H81 | 59.6° | 56.0° |
| H72 | C7 | C8 | H82 | 179.6° | 176.2° |
| N2 | C8 | H81 | H82 | 120.1° | 115.5° |
| C8 | N2 | C9 | HN2 | 180.0° | 180.0° |
| C8 | N2 | C9 | O3 | 0.4° | 0.0° |
| C8 | N2 | C9 | C10 | 179.9° | 180.0° |
| H81 | C8 | N2 | C9 | 148.0° | 31.3° |
| H81 | C8 | N2 | HN2 | 32.0° | 148.7° |
| H82 | C8 | N2 | C9 | 28.0° | 147.2° |
| H82 | C8 | N2 | HN2 | 152.0° | 32.8° |
| N2 | C9 | O3 | C10 | 179.6° | 180.0° |
| N2 | C9 | C10 | H101 | 78.6° | 120.8° |
| N2 | C9 | C10 | H102 | 161.4° | 120.5° |
| N2 | C9 | C10 | H103 | 41.4° | 0.1° |
| HN2 | N2 | C9 | O3 | 179.5° | 179.9° |
| HN2 | N2 | C9 | C10 | 0.1° | 0.1° |
| O3 | C9 | C10 | H101 | 101.1° | 59.2° |
| O3 | C9 | C10 | H102 | 18.9° | 59.5° |
| O3 | C9 | C10 | H103 | 138.9° | 180.0° |
| C9 | C10 | H101 | H102 | 120.0° | 122.8° |
| C9 | C10 | H101 | H103 | 120.0° | 126.3° |
| C9 | C10 | H102 | H103 | 120.0° | 126.2° |
| H101 | C10 | H102 | H103 | 120.0° | 110.9° |
