A1DM1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.55Å | 1.51Å | |
| C9 | N1 | sing | 1.49Å | 1.47Å | |
| C8 | C7 | sing | 1.55Å | 1.55Å | |
| C7 | C10 | sing | 1.54Å | 1.53Å | |
| C7 | S1 | sing | 1.81Å | 1.80Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| CL1 | C4 | sing | 1.74Å | 1.74Å | |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C10 | sing | 1.48Å | 1.47Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.77Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 1.01Å | 1.00Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | N1 | 106.3° | 103.2° |
| C9 | C8 | C7 | 104.4° | 102.9° |
| C9 | C8 | H6 | 110.7° | 110.8° |
| C9 | C8 | H7 | 110.7° | 110.9° |
| C8 | C9 | H8 | 110.3° | 110.7° |
| C8 | C9 | H9 | 110.2° | 110.7° |
| C9 | N1 | C10 | 106.2° | 105.9° |
| N1 | C9 | H8 | 110.3° | 110.7° |
| N1 | C9 | H9 | 110.3° | 110.6° |
| C9 | N1 | H10 | 110.3° | 110.9° |
| C8 | C7 | C10 | 105.3° | 105.2° |
| C8 | C7 | S1 | 113.9° | 110.3° |
| C8 | C7 | H5 | 109.6° | 110.4° |
| C7 | C8 | H6 | 110.7° | 110.7° |
| C7 | C8 | H7 | 110.7° | 110.7° |
| C10 | C7 | S1 | 111.5° | 110.3° |
| C7 | C10 | N1 | 107.0° | 107.0° |
| C10 | C7 | H5 | 109.8° | 110.3° |
| C7 | C10 | H12 | 110.1° | 109.9° |
| C7 | C10 | H13 | 110.1° | 109.9° |
| C7 | S1 | C1 | 103.3° | 104.4° |
| C7 | S1 | O2 | 108.7° | 110.6° |
| C7 | S1 | O1 | 108.5° | 110.5° |
| S1 | C7 | H5 | 106.7° | 110.2° |
| C2 | C3 | C4 | 119.2° | 120.0° |
| C3 | C2 | C1 | 119.5° | 120.0° |
| C3 | C2 | H1 | 120.3° | 120.0° |
| C2 | C3 | H2 | 120.4° | 120.0° |
| C3 | C4 | CL1 | 119.6° | 120.0° |
| C3 | C4 | C5 | 121.4° | 120.0° |
| C4 | C3 | H2 | 120.4° | 120.0° |
| CL1 | C4 | C5 | 119.0° | 120.0° |
| C2 | C1 | S1 | 120.4° | 120.0° |
| C2 | C1 | C6 | 120.9° | 120.0° |
| C1 | C2 | H1 | 120.2° | 120.0° |
| C10 | N1 | H10 | 110.3° | 111.0° |
| N1 | C10 | H12 | 110.1° | 109.9° |
| N1 | C10 | H13 | 110.1° | 109.9° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C4 | C5 | H3 | 120.1° | 120.0° |
| S1 | C1 | C6 | 118.8° | 120.0° |
| C1 | S1 | O2 | 109.7° | 104.3° |
| C1 | S1 | O1 | 108.2° | 104.3° |
| C1 | C6 | C5 | 119.2° | 120.0° |
| C1 | C6 | H4 | 120.4° | 120.0° |
| C6 | C5 | H3 | 120.1° | 120.0° |
| C5 | C6 | H4 | 120.4° | 120.0° |
| O2 | S1 | O1 | 117.6° | 121.0° |
| H6 | C8 | H7 | 109.5° | 110.6° |
| H8 | C9 | H9 | 109.5° | 110.7° |
| H12 | C10 | H13 | 109.4° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | N1 | H8 | 119.5° | 118.5° |
| C8 | C9 | N1 | H9 | 119.5° | 118.4° |
| C9 | C8 | C7 | H6 | 119.2° | 118.4° |
| C9 | C8 | C7 | H7 | 119.2° | 118.6° |
| C9 | C8 | C7 | C10 | 12.0° | 21.9° |
| C9 | C8 | C7 | S1 | 134.4° | 140.9° |
| C8 | C9 | N1 | C10 | 34.1° | 39.2° |
| C9 | C8 | C7 | H5 | 106.1° | 97.0° |
| C9 | C8 | H6 | H7 | 122.3° | 123.4° |
| C8 | C9 | H8 | H9 | 121.4° | 123.1° |
| C8 | C9 | N1 | H10 | 85.3° | 81.4° |
| N1 | C9 | C8 | C7 | 28.2° | 37.4° |
| C9 | N1 | C10 | C7 | 26.0° | 25.3° |
| C9 | N1 | C10 | H10 | 119.5° | 120.5° |
| N1 | C9 | C8 | H6 | 147.4° | 81.0° |
| N1 | C9 | C8 | H7 | 91.0° | 155.8° |
| N1 | C9 | H8 | H9 | 121.5° | 123.0° |
| C9 | N1 | C10 | H12 | 93.6° | 94.0° |
| C9 | N1 | C10 | H13 | 145.7° | 144.7° |
| C8 | C7 | C10 | S1 | 124.0° | 118.9° |
| C8 | C7 | C10 | H5 | 117.9° | 119.0° |
| C8 | C7 | S1 | H5 | 121.1° | 122.2° |
| C8 | C7 | C10 | N1 | 8.2° | 1.2° |
| C8 | C7 | S1 | C1 | 138.7° | 177.2° |
| C8 | C7 | S1 | O2 | 22.2° | 71.2° |
| C8 | C7 | S1 | O1 | 106.7° | 65.6° |
| C7 | C8 | H6 | H7 | 122.3° | 123.1° |
| C7 | C8 | C9 | H8 | 147.7° | 155.8° |
| C7 | C8 | C9 | H9 | 91.3° | 81.0° |
| C8 | C7 | C10 | H12 | 111.4° | 118.1° |
| C8 | C7 | C10 | H13 | 127.8° | 120.5° |
| C10 | C7 | S1 | H5 | 119.9° | 122.1° |
| C7 | C10 | N1 | H12 | 119.6° | 119.3° |
| C7 | C10 | N1 | H13 | 119.6° | 119.3° |
| C10 | C7 | S1 | C1 | 102.3° | 61.4° |
| C10 | C7 | S1 | O2 | 141.2° | 173.0° |
| C10 | C7 | S1 | O1 | 12.3° | 50.2° |
| C10 | C7 | C8 | H6 | 131.1° | 96.4° |
| C10 | C7 | C8 | H7 | 107.2° | 140.5° |
| C7 | C10 | N1 | H10 | 93.4° | 95.2° |
| C7 | C10 | H12 | H13 | 121.1° | 121.3° |
| C7 | S1 | C1 | C2 | 89.2° | 89.7° |
| S1 | C7 | C10 | N1 | 115.8° | 117.7° |
| C7 | S1 | C1 | O2 | 115.8° | 116.1° |
| C7 | S1 | C1 | O1 | 114.8° | 116.1° |
| C7 | S1 | C1 | C6 | 91.5° | 90.0° |
| C7 | S1 | O2 | O1 | 123.6° | 131.5° |
| S1 | C7 | C8 | H6 | 106.4° | 22.5° |
| S1 | C7 | C8 | H7 | 15.3° | 100.5° |
| S1 | C7 | C10 | H12 | 124.6° | 123.0° |
| S1 | C7 | C10 | H13 | 3.8° | 1.6° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | CL1 | 179.8° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.4° | 0.0° |
| C3 | C2 | C1 | S1 | 178.2° | 180.0° |
| C3 | C2 | C1 | C6 | 1.1° | 0.3° |
| C3 | C4 | CL1 | C5 | 178.8° | 180.0° |
| C4 | C3 | C2 | C1 | 1.7° | 0.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C4 | C3 | C2 | H1 | 178.3° | 180.0° |
| C3 | C4 | C5 | H3 | 179.6° | 180.0° |
| CL1 | C4 | C5 | C6 | 179.2° | 179.7° |
| CL1 | C4 | C3 | H2 | 0.2° | 0.1° |
| CL1 | C4 | C5 | H3 | 0.8° | 0.0° |
| C2 | C1 | S1 | C6 | 179.3° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.6° |
| C2 | C1 | S1 | O2 | 26.6° | 154.2° |
| C2 | C1 | S1 | O1 | 156.0° | 26.4° |
| C1 | C2 | C3 | H2 | 178.3° | 179.9° |
| C2 | C1 | C6 | H4 | 179.9° | 179.7° |
| N1 | C10 | C7 | H5 | 126.1° | 120.3° |
| C10 | N1 | C9 | H8 | 153.7° | 157.7° |
| C10 | N1 | C9 | H9 | 85.3° | 79.2° |
| N1 | C10 | H12 | H13 | 121.2° | 121.2° |
| C4 | C5 | C6 | C1 | 0.2° | 0.6° |
| C4 | C5 | C6 | H3 | 180.0° | 179.7° |
| C5 | C4 | C3 | H2 | 178.6° | 179.9° |
| C4 | C5 | C6 | H4 | 179.8° | 179.7° |
| S1 | C1 | C6 | C5 | 179.2° | 179.7° |
| C1 | S1 | O2 | O1 | 124.1° | 116.8° |
| S1 | C1 | C2 | H1 | 1.8° | 0.0° |
| S1 | C1 | C6 | H4 | 0.8° | 0.0° |
| C1 | S1 | C7 | H5 | 17.7° | 60.7° |
| C1 | C6 | C5 | H4 | 180.0° | 179.7° |
| C6 | C1 | S1 | O2 | 152.8° | 26.1° |
| C6 | C1 | S1 | O1 | 23.4° | 153.9° |
| C6 | C1 | C2 | H1 | 178.9° | 179.7° |
| C1 | C6 | C5 | H3 | 179.8° | 179.7° |
| O2 | S1 | C7 | H5 | 98.9° | 51.0° |
| O1 | S1 | C7 | H5 | 132.3° | 172.3° |
| H1 | C2 | C3 | H2 | 1.7° | 0.1° |
| H3 | C5 | C6 | H4 | 0.2° | 0.0° |
| H5 | C7 | C8 | H6 | 13.1° | 144.6° |
| H5 | C7 | C8 | H7 | 134.7° | 21.5° |
| H5 | C7 | C10 | H12 | 6.5° | 0.9° |
| H5 | C7 | C10 | H13 | 114.3° | 120.4° |
| H6 | C8 | C9 | H8 | 93.1° | 37.5° |
| H6 | C8 | C9 | H9 | 27.9° | 160.6° |
| H7 | C8 | C9 | H8 | 28.5° | 85.7° |
| H7 | C8 | C9 | H9 | 149.5° | 37.4° |
| H8 | C9 | N1 | H10 | 34.2° | 37.1° |
| H9 | C9 | N1 | H10 | 155.2° | 160.2° |
| H10 | N1 | C10 | H12 | 146.9° | 145.5° |
| H10 | N1 | C10 | H13 | 26.2° | 24.2° |
