A1DOQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.47Å | |
| C2 | C3 | doub | 1.35Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.40Å | Aromatic |
| C4 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| N1 | O1 | sing | 1.21Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.48Å | |
| C5 | O2 | doub | 1.21Å | 1.24Å | |
| C5 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C6 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | doub | 1.33Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.33Å | 1.36Å | Aromatic |
| C10 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| C2 | O1 | sing | 1.34Å | 1.34Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 135.0° | 126.6° |
| C1 | C2 | O1 | 115.8° | 126.6° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C3 | C4 | 105.9° | 103.9° |
| C3 | C2 | O1 | 109.1° | 106.7° |
| C2 | C3 | H4 | 127.1° | 128.1° |
| C3 | C4 | N1 | 110.6° | 106.1° |
| C3 | C4 | C5 | 128.3° | 127.0° |
| C4 | C3 | H4 | 127.1° | 128.0° |
| C4 | N1 | O1 | 106.0° | 111.5° |
| N1 | C4 | C5 | 121.2° | 126.9° |
| N1 | O1 | C2 | 108.4° | 111.8° |
| C4 | C5 | O2 | 120.0° | 119.9° |
| C4 | C5 | N2 | 117.4° | 120.0° |
| O2 | C5 | N2 | 122.6° | 120.0° |
| C5 | N2 | C6 | 121.4° | 119.9° |
| C5 | N2 | H5 | 119.3° | 120.0° |
| N2 | C6 | C7 | 114.6° | 109.4° |
| C6 | N2 | H5 | 119.3° | 120.0° |
| N2 | C6 | H6 | 108.2° | 109.5° |
| N2 | C6 | H7 | 108.2° | 109.5° |
| C6 | C7 | C8 | 127.1° | 125.2° |
| C6 | C7 | S1 | 121.7° | 125.2° |
| C7 | C6 | H6 | 108.2° | 109.5° |
| C7 | C6 | H7 | 108.2° | 109.4° |
| C7 | C8 | C9 | 111.0° | 115.0° |
| C8 | C7 | S1 | 111.1° | 109.6° |
| C7 | C8 | H8 | 124.5° | 122.6° |
| C8 | C9 | C10 | 113.7° | 114.9° |
| C9 | C8 | H8 | 124.5° | 122.5° |
| C8 | C9 | H9 | 123.2° | 122.6° |
| C9 | C10 | S1 | 113.0° | 109.6° |
| C10 | C9 | H9 | 123.2° | 122.5° |
| C9 | C10 | H10 | 123.5° | 125.2° |
| C10 | S1 | C7 | 91.1° | 91.0° |
| S1 | C10 | H10 | 123.5° | 125.2° |
| H1 | C1 | H2 | 109.5° | 109.6° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H6 | C6 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O1 | 179.3° | 179.8° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | O1 | N1 | 179.8° | 179.8° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | C3 | H4 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | N1 | 0.6° | 0.0° |
| C3 | C2 | O1 | N1 | 0.7° | 0.5° |
| C2 | C3 | C4 | C5 | 179.2° | 180.0° |
| C3 | C2 | C1 | H1 | 179.2° | 89.9° |
| C3 | C2 | C1 | H2 | 60.7° | 150.0° |
| C3 | C2 | C1 | H3 | 59.3° | 30.1° |
| C3 | C4 | N1 | C5 | 179.9° | 180.0° |
| C3 | C4 | N1 | O1 | 0.2° | 0.3° |
| C3 | C4 | C5 | O2 | 162.6° | 0.0° |
| C3 | C4 | C5 | N2 | 18.7° | 180.0° |
| C4 | C3 | C2 | O1 | 0.8° | 0.3° |
| N1 | C4 | C5 | O2 | 17.3° | 180.0° |
| N1 | C4 | C5 | N2 | 161.5° | 0.0° |
| C4 | N1 | O1 | C2 | 0.3° | 0.5° |
| N1 | C4 | C3 | H4 | 179.4° | 180.0° |
| O1 | N1 | C4 | C5 | 179.7° | 179.7° |
| C4 | C5 | O2 | N2 | 178.7° | 180.0° |
| C4 | C5 | N2 | C6 | 173.8° | 180.0° |
| C5 | C4 | C3 | H4 | 0.7° | 0.0° |
| C4 | C5 | N2 | H5 | 6.2° | 0.0° |
| O2 | C5 | N2 | C6 | 4.9° | 0.0° |
| O2 | C5 | N2 | H5 | 175.1° | 180.0° |
| C5 | N2 | C6 | H5 | 180.0° | 180.0° |
| C5 | N2 | C6 | C7 | 86.8° | 180.0° |
| C5 | N2 | C6 | H6 | 152.4° | 60.0° |
| C5 | N2 | C6 | H7 | 33.9° | 60.1° |
| N2 | C6 | C7 | H6 | 120.7° | 120.0° |
| N2 | C6 | C7 | H7 | 120.8° | 120.0° |
| N2 | C6 | C7 | C8 | 100.5° | 90.0° |
| N2 | C6 | C7 | S1 | 80.8° | 90.3° |
| N2 | C6 | H6 | H7 | 117.7° | 120.1° |
| C6 | C7 | C8 | S1 | 178.7° | 179.7° |
| C6 | C7 | C8 | C9 | 177.5° | 179.9° |
| C6 | C7 | S1 | C10 | 176.2° | 180.0° |
| C7 | C6 | N2 | H5 | 93.1° | 0.0° |
| C7 | C6 | H6 | H7 | 117.7° | 119.9° |
| C6 | C7 | C8 | H8 | 2.5° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.3° | 0.0° |
| C8 | C7 | S1 | C10 | 2.6° | 0.3° |
| C8 | C7 | C6 | H6 | 20.2° | 30.0° |
| C8 | C7 | C6 | H7 | 138.7° | 150.0° |
| C7 | C8 | C9 | H9 | 178.7° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | S1 | 3.3° | 0.3° |
| C9 | C8 | C7 | S1 | 1.3° | 0.2° |
| C8 | C9 | C10 | H10 | 176.7° | 179.9° |
| C9 | C10 | S1 | H10 | 180.0° | 179.8° |
| C9 | C10 | S1 | C7 | 3.4° | 0.3° |
| C10 | C9 | C8 | H8 | 178.7° | 180.0° |
| S1 | C10 | C9 | H9 | 176.7° | 179.8° |
| O1 | C2 | C1 | H1 | 0.0° | 90.3° |
| O1 | C2 | C1 | H2 | 120.0° | 29.8° |
| O1 | C2 | C1 | H3 | 120.0° | 149.7° |
| O1 | C2 | C3 | H4 | 179.2° | 179.8° |
| S1 | C7 | C6 | H6 | 158.4° | 149.6° |
| S1 | C7 | C6 | H7 | 39.9° | 29.6° |
| S1 | C7 | C8 | H8 | 178.7° | 179.7° |
| C7 | S1 | C10 | H10 | 176.6° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H5 | N2 | C6 | H6 | 27.6° | 120.0° |
| H5 | N2 | C6 | H7 | 146.1° | 119.9° |
| H8 | C8 | C9 | H9 | 1.3° | 0.1° |
| H9 | C9 | C10 | H10 | 3.3° | 0.0° |
