M29
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S | sing | 1.75Å | 1.76Å | |
| C1 | C2 | doub | 1.39Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | 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 | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.50Å | 1.50Å | |
| C5 | C6 | doub | 1.39Å | 1.43Å | 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 | N | sing | 1.71Å | 1.60Å | |
| N | HN1 | sing | 1.03Å | 1.00Å | |
| N | HN2 | sing | 1.03Å | 1.00Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | H71 | sing | 1.10Å | 1.10Å | |
| C7 | H72 | sing | 1.10Å | 1.10Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | H81 | sing | 1.10Å | 1.10Å | |
| C8 | H82 | sing | 1.10Å | 1.10Å | |
| C9 | O3 | sing | 1.37Å | 1.37Å | |
| C9 | O4 | doub | 1.22Å | 1.20Å | |
| O3 | C10 | sing | 1.43Å | 1.45Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C1 | C2 | 120.6° | 120.0° |
| S | C1 | C6 | 120.6° | 120.0° |
| C1 | S | O1 | 105.7° | 108.4° |
| C1 | S | O2 | 103.7° | 108.5° |
| C1 | S | N | 108.4° | 101.0° |
| C2 | C1 | C6 | 118.9° | 120.0° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.7° |
| C1 | C6 | C5 | 120.3° | 120.0° |
| C1 | C6 | H6 | 119.8° | 120.6° |
| C3 | C2 | H2 | 119.9° | 119.4° |
| C2 | C3 | C4 | 120.6° | 119.7° |
| C2 | C3 | H3 | 119.7° | 119.5° |
| C4 | C3 | H3 | 119.7° | 120.8° |
| C3 | C4 | C5 | 119.9° | 120.5° |
| C3 | C4 | C7 | 120.7° | 119.7° |
| C5 | C4 | C7 | 119.3° | 119.7° |
| C4 | C5 | C6 | 120.2° | 119.7° |
| C4 | C5 | H5 | 119.9° | 120.8° |
| C4 | C7 | C8 | 115.1° | 112.3° |
| C4 | C7 | H71 | 107.6° | 109.8° |
| C4 | C7 | H72 | 106.3° | 109.8° |
| C6 | C5 | H5 | 119.9° | 119.5° |
| C5 | C6 | H6 | 119.9° | 119.4° |
| O1 | S | O2 | 116.3° | 119.7° |
| O1 | S | N | 112.0° | 108.8° |
| O2 | S | N | 109.9° | 108.7° |
| S | N | HN1 | 109.5° | 118.0° |
| S | N | HN2 | 109.5° | 118.0° |
| HN1 | N | HN2 | 109.4° | 113.8° |
| C8 | C7 | H71 | 107.6° | 109.7° |
| C8 | C7 | H72 | 106.3° | 109.7° |
| C7 | C8 | C9 | 116.9° | 112.0° |
| C7 | C8 | H81 | 107.0° | 109.9° |
| C7 | C8 | H82 | 105.3° | 109.9° |
| H71 | C7 | H72 | 114.0° | 105.4° |
| C9 | C8 | H81 | 107.0° | 108.1° |
| C9 | C8 | H82 | 105.3° | 108.1° |
| C8 | C9 | O3 | 113.8° | 108.9° |
| C8 | C9 | O4 | 120.9° | 125.2° |
| H81 | C8 | H82 | 115.5° | 108.6° |
| O3 | C9 | O4 | 125.3° | 125.9° |
| C9 | O3 | C10 | 117.1° | 115.5° |
| O3 | C10 | C11 | 105.6° | 109.0° |
| O3 | C10 | H101 | 110.7° | 108.8° |
| O3 | C10 | H102 | 111.6° | 108.8° |
| C11 | C10 | H101 | 110.8° | 110.5° |
| C11 | C10 | H102 | 111.6° | 110.5° |
| C10 | C11 | H111 | 109.5° | 110.9° |
| C10 | C11 | H112 | 109.5° | 110.7° |
| C10 | C11 | H113 | 109.5° | 110.6° |
| H101 | C10 | H102 | 106.6° | 109.1° |
| H111 | C11 | H112 | 109.5° | 108.8° |
| H111 | C11 | H113 | 109.4° | 108.8° |
| H112 | C11 | H113 | 109.5° | 106.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C1 | C2 | C6 | 179.6° | 180.0° |
| S | C1 | C2 | C3 | 179.2° | 179.9° |
| S | C1 | C2 | H2 | 0.8° | 0.1° |
| S | C1 | C6 | C5 | 179.3° | 180.0° |
| S | C1 | C6 | H6 | 0.7° | 0.0° |
| C1 | S | O1 | O2 | 114.5° | 125.1° |
| C1 | S | O1 | N | 117.9° | 109.0° |
| C1 | S | O2 | N | 115.8° | 109.1° |
| C1 | S | N | HN1 | 160.0° | 108.4° |
| C1 | S | N | HN2 | 40.0° | 108.4° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C2 | C1 | S | O1 | 29.3° | 155.7° |
| C2 | C1 | S | O2 | 93.6° | 24.2° |
| C2 | C1 | S | N | 149.6° | 90.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | H2 | 179.6° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 180.0° | 179.9° |
| C6 | C1 | S | O1 | 151.1° | 24.3° |
| C6 | C1 | S | O2 | 86.0° | 155.8° |
| C6 | C1 | S | N | 30.8° | 90.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | C7 | 178.7° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 179.9° |
| H2 | C2 | C3 | H3 | 0.0° | 0.1° |
| C3 | C4 | C5 | C7 | 179.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C3 | C4 | C5 | H5 | 179.7° | 179.9° |
| C3 | C4 | C7 | C8 | 74.6° | 90.0° |
| C3 | C4 | C7 | H71 | 45.4° | 32.3° |
| C3 | C4 | C7 | H72 | 167.9° | 147.8° |
| H3 | C3 | C4 | C5 | 179.7° | 180.0° |
| H3 | C3 | C4 | C7 | 1.3° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C7 | C8 | 106.4° | 89.9° |
| C5 | C4 | C7 | H71 | 133.6° | 147.7° |
| C5 | C4 | C7 | H72 | 11.0° | 32.3° |
| C7 | C4 | C5 | C6 | 178.7° | 180.0° |
| C7 | C4 | C5 | H5 | 1.4° | 0.0° |
| C4 | C7 | C8 | H71 | 120.0° | 122.4° |
| C4 | C7 | C8 | H72 | 117.5° | 122.3° |
| C4 | C7 | H71 | H72 | 117.7° | 118.2° |
| C4 | C7 | C8 | C9 | 179.2° | 179.7° |
| C4 | C7 | C8 | H81 | 60.8° | 60.1° |
| C4 | C7 | C8 | H82 | 62.7° | 59.5° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| O1 | S | O2 | N | 128.6° | 125.9° |
| O1 | S | N | HN1 | 43.6° | 5.6° |
| O1 | S | N | HN2 | 76.3° | 137.6° |
| O2 | S | N | HN1 | 87.3° | 137.5° |
| O2 | S | N | HN2 | 152.8° | 5.7° |
| S | N | HN1 | HN2 | 120.0° | 144.7° |
| C8 | C7 | H71 | H72 | 117.7° | 118.0° |
| C7 | C8 | C9 | H81 | 120.0° | 121.3° |
| C7 | C8 | C9 | H82 | 116.5° | 121.3° |
| C7 | C8 | H81 | H82 | 116.9° | 120.3° |
| C7 | C8 | C9 | O3 | 177.8° | 178.8° |
| C7 | C8 | C9 | O4 | 0.7° | 1.3° |
| H71 | C7 | C8 | C9 | 59.2° | 57.9° |
| H71 | C7 | C8 | H81 | 179.2° | 62.3° |
| H71 | C7 | C8 | H82 | 57.3° | 178.1° |
| H72 | C7 | C8 | C9 | 63.3° | 57.4° |
| H72 | C7 | C8 | H81 | 56.7° | 177.6° |
| H72 | C7 | C8 | H82 | 179.9° | 62.8° |
| C9 | C8 | H81 | H82 | 116.9° | 117.1° |
| C8 | C9 | O3 | O4 | 178.4° | 179.9° |
| C8 | C9 | O3 | C10 | 178.2° | 179.9° |
| H81 | C8 | C9 | O3 | 62.3° | 59.9° |
| H81 | C8 | C9 | O4 | 119.3° | 120.0° |
| H82 | C8 | C9 | O3 | 61.2° | 57.5° |
| H82 | C8 | C9 | O4 | 117.2° | 122.6° |
| C9 | O3 | C10 | C11 | 171.6° | 180.0° |
| C9 | O3 | C10 | H101 | 51.6° | 59.4° |
| C9 | O3 | C10 | H102 | 67.0° | 59.4° |
| O4 | C9 | O3 | C10 | 0.2° | 0.0° |
| O3 | C10 | C11 | H101 | 120.0° | 119.5° |
| O3 | C10 | C11 | H102 | 121.4° | 119.5° |
| O3 | C10 | H101 | H102 | 121.5° | 118.6° |
| O3 | C10 | C11 | H111 | 137.5° | 180.0° |
| O3 | C10 | C11 | H112 | 17.5° | 59.2° |
| O3 | C10 | C11 | H113 | 102.5° | 59.1° |
| C11 | C10 | H101 | H102 | 121.6° | 121.8° |
| C10 | C11 | H111 | H112 | 120.0° | 122.0° |
| C10 | C11 | H111 | H113 | 120.0° | 121.9° |
| C10 | C11 | H112 | H113 | 120.0° | 120.6° |
| H101 | C10 | C11 | H111 | 102.5° | 60.4° |
| H101 | C10 | C11 | H112 | 137.5° | 178.7° |
| H101 | C10 | C11 | H113 | 17.5° | 60.4° |
| H102 | C10 | C11 | H111 | 16.1° | 60.5° |
| H102 | C10 | C11 | H112 | 103.9° | 60.4° |
| H102 | C10 | C11 | H113 | 136.1° | 178.7° |
| H111 | C11 | H112 | H113 | 120.0° | 117.3° |
