A1CDM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N4 | sing | 1.46Å | 1.45Å | |
| C5 | C6 | sing | 1.50Å | 1.50Å | |
| N4 | S2 | sing | 1.67Å | 1.63Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| S2 | C11 | sing | 1.77Å | 1.75Å | |
| S2 | O1 | doub | 1.42Å | 1.43Å | |
| S2 | O3 | doub | 1.42Å | 1.43Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C5 | C6 | 101.9° | 114.6° |
| C5 | N4 | S2 | 112.9° | 105.0° |
| N4 | C5 | H5A | 111.3° | 108.5° |
| N4 | C5 | H5B | 111.3° | 108.5° |
| C5 | N4 | H4 | 108.6° | 127.5° |
| C5 | C6 | C7 | 128.9° | 128.7° |
| C5 | C6 | C11 | 112.8° | 113.4° |
| C6 | C5 | H5A | 111.3° | 108.5° |
| C6 | C5 | H5B | 111.3° | 108.5° |
| N4 | S2 | C11 | 91.6° | 101.1° |
| N4 | S2 | O1 | 110.8° | 107.4° |
| N4 | S2 | O3 | 110.7° | 107.4° |
| S2 | N4 | H4 | 108.6° | 127.5° |
| C6 | C7 | C8 | 120.2° | 120.7° |
| C7 | C6 | C11 | 118.1° | 117.9° |
| C6 | C7 | H7 | 119.9° | 119.7° |
| C7 | C8 | C9 | 120.4° | 120.5° |
| C8 | C7 | H7 | 119.9° | 119.6° |
| C7 | C8 | H8 | 119.8° | 119.8° |
| C6 | C11 | S2 | 109.7° | 106.0° |
| C6 | C11 | C10 | 122.9° | 121.7° |
| C8 | C9 | C10 | 120.4° | 119.3° |
| C9 | C8 | H8 | 119.8° | 119.7° |
| C8 | C9 | H9 | 119.8° | 120.4° |
| C11 | S2 | O1 | 112.2° | 107.3° |
| C11 | S2 | O3 | 112.0° | 107.3° |
| S2 | C11 | C10 | 127.3° | 132.4° |
| O1 | S2 | O3 | 116.8° | 124.0° |
| C11 | C10 | C9 | 118.0° | 119.9° |
| C11 | C10 | H10 | 121.0° | 120.0° |
| C9 | C10 | H10 | 121.0° | 120.1° |
| C10 | C9 | H9 | 119.8° | 120.3° |
| H5A | C5 | H5B | 109.5° | 108.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C5 | C6 | H5A | 118.8° | 121.3° |
| N4 | C5 | C6 | H5B | 118.8° | 121.3° |
| C5 | N4 | S2 | H4 | 120.5° | 180.0° |
| N4 | C5 | C6 | C7 | 158.4° | 180.0° |
| N4 | C5 | C6 | C11 | 26.6° | 0.0° |
| C5 | N4 | S2 | C11 | 28.3° | 0.0° |
| C5 | N4 | S2 | O1 | 86.3° | 112.3° |
| C5 | N4 | S2 | O3 | 142.6° | 112.3° |
| N4 | C5 | H5A | H5B | 123.5° | 117.5° |
| C6 | C5 | N4 | S2 | 35.4° | 0.0° |
| C5 | C6 | C7 | C11 | 174.7° | 180.0° |
| C5 | C6 | C7 | C8 | 174.4° | 180.0° |
| C5 | C6 | C11 | S2 | 8.8° | 0.0° |
| C5 | C6 | C11 | C10 | 175.1° | 180.0° |
| C6 | C5 | H5A | H5B | 123.5° | 117.5° |
| C5 | C6 | C7 | H7 | 5.6° | 0.0° |
| C6 | C5 | N4 | H4 | 155.9° | 180.0° |
| N4 | S2 | C11 | C6 | 10.7° | 0.0° |
| N4 | S2 | C11 | O1 | 113.2° | 112.3° |
| N4 | S2 | C11 | O3 | 113.1° | 112.3° |
| N4 | S2 | O1 | O3 | 127.9° | 126.1° |
| N4 | S2 | C11 | C10 | 165.3° | 179.9° |
| S2 | N4 | C5 | H5A | 154.2° | 121.4° |
| S2 | N4 | C5 | H5B | 83.3° | 121.4° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C11 | S2 | 175.7° | 180.0° |
| C7 | C6 | C11 | C10 | 0.4° | 0.0° |
| C7 | C6 | C5 | H5A | 39.7° | 58.7° |
| C7 | C6 | C5 | H5B | 82.8° | 58.7° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 0.3° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C6 | C11 | S2 | C10 | 175.9° | 179.9° |
| C6 | C11 | S2 | O1 | 102.6° | 112.3° |
| C6 | C11 | S2 | O3 | 123.8° | 112.3° |
| C6 | C11 | C10 | C9 | 0.3° | 0.1° |
| C11 | C6 | C5 | H5A | 145.4° | 121.3° |
| C11 | C6 | C5 | H5B | 92.1° | 121.3° |
| C11 | C6 | C7 | H7 | 179.7° | 180.0° |
| C6 | C11 | C10 | H10 | 179.7° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.2° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C11 | S2 | O1 | O3 | 131.2° | 125.9° |
| S2 | C11 | C10 | C9 | 175.1° | 179.9° |
| S2 | C11 | C10 | H10 | 4.9° | 0.1° |
| C11 | S2 | N4 | H4 | 148.8° | 180.0° |
| O1 | S2 | C11 | C10 | 81.5° | 67.6° |
| O1 | S2 | N4 | H4 | 34.2° | 67.7° |
| O3 | S2 | C11 | C10 | 52.1° | 67.7° |
| O3 | S2 | N4 | H4 | 96.9° | 67.7° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | H9 | 179.9° | 179.9° |
| C10 | C9 | C8 | H8 | 179.9° | 179.9° |
| H5A | C5 | N4 | H4 | 85.3° | 58.6° |
| H5B | C5 | N4 | H4 | 37.2° | 58.6° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| H10 | C10 | C9 | H9 | 0.1° | 0.0° |






