A1DPB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | N1 | doub | 1.29Å | 1.31Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | N2 | sing | 1.47Å | 1.48Å | |
| N2 | C5 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | doub | 1.35Å | 1.35Å | |
| C6 | C7 | sing | 1.40Å | 1.41Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | C9 | doub | 1.36Å | 1.37Å | |
| C9 | C10 | sing | 1.40Å | 1.43Å | |
| C10 | O1 | doub | 1.22Å | 1.24Å | |
| C3 | C11 | doub | 1.34Å | 1.35Å | Aromatic |
| C11 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C2 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| N2 | C10 | sing | 1.35Å | 1.41Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 124.7° | 125.0° |
| C1 | C2 | S1 | 121.8° | 124.9° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.4° |
| C2 | N1 | C3 | 113.0° | 117.1° |
| N1 | C2 | S1 | 113.5° | 110.2° |
| N1 | C3 | C4 | 120.7° | 122.7° |
| N1 | C3 | C11 | 113.6° | 114.5° |
| C3 | C4 | N2 | 112.8° | 109.5° |
| C4 | C3 | C11 | 125.7° | 122.8° |
| C3 | C4 | H4 | 108.6° | 109.4° |
| C3 | C4 | H5 | 108.7° | 109.5° |
| C4 | N2 | C5 | 119.3° | 119.6° |
| C4 | N2 | C10 | 119.3° | 119.6° |
| N2 | C4 | H4 | 108.7° | 109.5° |
| N2 | C4 | H5 | 108.7° | 109.5° |
| N2 | C5 | C6 | 121.3° | 120.7° |
| C5 | N2 | C10 | 121.5° | 120.8° |
| N2 | C5 | H6 | 119.3° | 119.7° |
| C5 | C6 | C7 | 120.2° | 119.9° |
| C6 | C5 | H6 | 119.3° | 119.6° |
| C5 | C6 | H7 | 119.9° | 120.1° |
| C6 | C7 | C8 | 121.5° | 120.3° |
| C6 | C7 | C9 | 119.0° | 119.3° |
| C7 | C6 | H7 | 119.9° | 120.0° |
| C8 | C7 | C9 | 119.5° | 120.4° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| C7 | C9 | C10 | 121.8° | 119.3° |
| C7 | C9 | H11 | 119.1° | 120.4° |
| C9 | C10 | O1 | 123.7° | 120.0° |
| C9 | C10 | N2 | 116.2° | 120.0° |
| C10 | C9 | H11 | 119.1° | 120.3° |
| O1 | C10 | N2 | 120.1° | 120.0° |
| C3 | C11 | S1 | 111.8° | 107.9° |
| C3 | C11 | H12 | 124.1° | 126.0° |
| C11 | S1 | C2 | 87.4° | 90.3° |
| S1 | C11 | H12 | 124.1° | 126.1° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.4° | 109.4° |
| H10 | C8 | H8 | 109.5° | 109.4° |
| H10 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | S1 | 179.9° | 179.8° |
| C1 | C2 | N1 | C3 | 175.7° | 179.9° |
| C1 | C2 | S1 | C11 | 173.2° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | N1 | C3 | C4 | 179.0° | 180.0° |
| C2 | N1 | C3 | C11 | 1.7° | 0.0° |
| N1 | C2 | S1 | C11 | 6.8° | 0.3° |
| N1 | C2 | C1 | H1 | 0.0° | 90.0° |
| N1 | C2 | C1 | H2 | 120.0° | 150.0° |
| N1 | C2 | C1 | H3 | 120.0° | 30.0° |
| N1 | C3 | C4 | C11 | 179.2° | 180.0° |
| N1 | C3 | C4 | N2 | 74.6° | 85.0° |
| N1 | C3 | C11 | S1 | 7.0° | 0.2° |
| C3 | N1 | C2 | S1 | 4.3° | 0.2° |
| N1 | C3 | C4 | H4 | 45.9° | 35.0° |
| N1 | C3 | C4 | H5 | 164.9° | 155.0° |
| N1 | C3 | C11 | H12 | 173.0° | 180.0° |
| C3 | C4 | N2 | H4 | 120.5° | 120.0° |
| C3 | C4 | N2 | H5 | 120.5° | 120.0° |
| C3 | C4 | N2 | C5 | 104.7° | 90.0° |
| C4 | C3 | C11 | S1 | 173.8° | 179.8° |
| C3 | C4 | N2 | C10 | 75.8° | 90.3° |
| C3 | C4 | H4 | H5 | 118.5° | 120.0° |
| C4 | C3 | C11 | H12 | 6.2° | 0.0° |
| C4 | N2 | C5 | C10 | 179.5° | 179.7° |
| C4 | N2 | C5 | C6 | 179.5° | 180.0° |
| C4 | N2 | C10 | C9 | 179.7° | 179.7° |
| C4 | N2 | C10 | O1 | 0.4° | 0.0° |
| N2 | C4 | C3 | C11 | 106.2° | 95.0° |
| N2 | C4 | H4 | H5 | 118.5° | 120.0° |
| C4 | N2 | C5 | H6 | 0.5° | 0.0° |
| N2 | C5 | C6 | H6 | 180.0° | 180.0° |
| N2 | C5 | C6 | C7 | 0.3° | 0.0° |
| C5 | N2 | C10 | C9 | 0.2° | 0.6° |
| C5 | N2 | C10 | O1 | 180.0° | 179.7° |
| C5 | N2 | C4 | H4 | 15.8° | 30.0° |
| C5 | N2 | C4 | H5 | 134.8° | 150.0° |
| N2 | C5 | C6 | H7 | 179.7° | 179.9° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 179.4° | 180.0° |
| C5 | C6 | C7 | C9 | 0.8° | 0.0° |
| C6 | C5 | N2 | C10 | 0.0° | 0.3° |
| C6 | C7 | C8 | C9 | 179.7° | 180.0° |
| C6 | C7 | C9 | C10 | 1.1° | 0.3° |
| C7 | C6 | C5 | H6 | 179.7° | 180.0° |
| C6 | C7 | C8 | H10 | 180.0° | 90.0° |
| C6 | C7 | C8 | H8 | 60.0° | 150.0° |
| C6 | C7 | C8 | H9 | 60.0° | 30.0° |
| C6 | C7 | C9 | H11 | 178.9° | 180.0° |
| C8 | C7 | C9 | C10 | 179.2° | 179.7° |
| C8 | C7 | C6 | H7 | 0.5° | 0.1° |
| C7 | C8 | H10 | H8 | 120.0° | 120.0° |
| C7 | C8 | H10 | H9 | 120.0° | 120.0° |
| C7 | C8 | H8 | H9 | 120.0° | 120.0° |
| C8 | C7 | C9 | H11 | 0.8° | 0.0° |
| C7 | C9 | C10 | H11 | 180.0° | 179.8° |
| C7 | C9 | C10 | O1 | 179.4° | 179.7° |
| C7 | C9 | C10 | N2 | 0.8° | 0.6° |
| C9 | C7 | C6 | H7 | 179.2° | 179.9° |
| C9 | C7 | C8 | H10 | 0.3° | 90.0° |
| C9 | C7 | C8 | H8 | 119.7° | 30.0° |
| C9 | C7 | C8 | H9 | 120.3° | 150.0° |
| C9 | C10 | O1 | N2 | 179.8° | 179.7° |
| O1 | C10 | C9 | H11 | 0.6° | 0.0° |
| C3 | C11 | S1 | H12 | 180.0° | 179.8° |
| C3 | C11 | S1 | C2 | 7.6° | 0.3° |
| C11 | C3 | C4 | H4 | 133.3° | 145.0° |
| C11 | C3 | C4 | H5 | 14.3° | 25.0° |
| S1 | C2 | C1 | H1 | 179.9° | 90.3° |
| S1 | C2 | C1 | H2 | 59.9° | 29.7° |
| S1 | C2 | C1 | H3 | 60.1° | 149.7° |
| C2 | S1 | C11 | H12 | 172.4° | 179.9° |
| C10 | N2 | C4 | H4 | 163.7° | 149.7° |
| C10 | N2 | C4 | H5 | 44.7° | 29.7° |
| C10 | N2 | C5 | H6 | 180.0° | 179.7° |
| N2 | C10 | C9 | H11 | 179.2° | 179.7° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H6 | C5 | C6 | H7 | 0.2° | 0.1° |
| H10 | C8 | H8 | H9 | 120.0° | 120.0° |
