A1A41
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N3 | sing | 1.38Å | 1.34Å | Aromatic |
| N2 | C1 | doub | 1.30Å | 1.36Å | Aromatic |
| N1 | C1 | sing | 1.39Å | 1.40Å | |
| N3 | C2 | doub | 1.30Å | 1.34Å | Aromatic |
| C1 | S2 | sing | 1.76Å | 1.84Å | Aromatic |
| C2 | S2 | sing | 1.76Å | 1.83Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.77Å | |
| S1 | C3 | sing | 1.81Å | 1.86Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | N4 | sing | 1.47Å | 1.54Å | |
| C11 | N4 | sing | 1.39Å | 1.36Å | |
| C11 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| N4 | C5 | sing | 1.35Å | 1.35Å | |
| C7 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.42Å | |
| C5 | O2 | sing | 1.34Å | 1.39Å | |
| C5 | O1 | doub | 1.22Å | 1.25Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | N2 | C1 | 115.7° | 115.6° |
| N2 | N3 | C2 | 120.3° | 115.6° |
| N2 | C1 | N1 | 124.4° | 125.4° |
| N2 | C1 | S2 | 107.6° | 109.2° |
| N1 | C1 | S2 | 128.1° | 125.4° |
| C1 | N1 | H2 | 109.5° | 120.1° |
| C1 | N1 | H1 | 109.4° | 120.0° |
| N3 | C2 | S2 | 106.0° | 109.2° |
| N3 | C2 | S1 | 125.0° | 125.4° |
| C1 | S2 | C2 | 90.4° | 90.4° |
| S2 | C2 | S1 | 129.0° | 125.4° |
| C2 | S1 | C3 | 114.3° | 103.0° |
| S1 | C3 | C4 | 113.2° | 109.5° |
| S1 | C3 | H4 | 108.5° | 109.4° |
| S1 | C3 | H3 | 108.5° | 109.5° |
| C3 | C4 | N4 | 110.7° | 109.5° |
| C4 | C3 | H4 | 108.5° | 109.5° |
| C4 | C3 | H3 | 108.5° | 109.5° |
| C3 | C4 | H5 | 109.2° | 109.5° |
| C3 | C4 | H6 | 109.2° | 109.5° |
| C10 | C9 | C8 | 120.0° | 120.2° |
| C9 | C10 | C11 | 119.4° | 119.8° |
| C10 | C9 | H9 | 120.0° | 119.9° |
| C9 | C10 | H10 | 120.3° | 120.1° |
| C9 | C8 | C7 | 121.8° | 120.3° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| C9 | C8 | H8 | 119.1° | 119.8° |
| C10 | C11 | N4 | 133.9° | 133.3° |
| C10 | C11 | C6 | 120.9° | 120.0° |
| C11 | C10 | H10 | 120.3° | 120.1° |
| C8 | C7 | C6 | 117.2° | 119.9° |
| C8 | C7 | H7 | 121.4° | 120.0° |
| C7 | C8 | H8 | 119.1° | 119.9° |
| C4 | N4 | C11 | 126.4° | 126.3° |
| C4 | N4 | C5 | 121.9° | 126.2° |
| N4 | C4 | H5 | 109.2° | 109.5° |
| N4 | C4 | H6 | 109.2° | 109.5° |
| N4 | C11 | C6 | 105.2° | 106.6° |
| C11 | N4 | C5 | 111.7° | 107.5° |
| C11 | C6 | C7 | 120.6° | 119.7° |
| C11 | C6 | O2 | 108.3° | 107.3° |
| N4 | C5 | O2 | 109.4° | 109.4° |
| N4 | C5 | O1 | 128.4° | 125.4° |
| C7 | C6 | O2 | 131.1° | 133.0° |
| C6 | C7 | H7 | 121.4° | 120.0° |
| C6 | O2 | C5 | 105.5° | 109.1° |
| O2 | C5 | O1 | 122.2° | 125.2° |
| H4 | C3 | H3 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.4° | 109.5° |
| H2 | N1 | H1 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | N2 | C1 | N1 | 180.0° | 180.0° |
| N3 | N2 | C1 | S2 | 0.0° | 0.0° |
| N2 | N3 | C2 | S2 | 0.0° | 0.0° |
| N2 | N3 | C2 | S1 | 180.0° | 179.9° |
| N2 | C1 | N1 | S2 | 179.9° | 180.0° |
| C1 | N2 | N3 | C2 | 0.1° | 0.0° |
| N2 | C1 | S2 | C2 | 0.0° | 0.0° |
| N2 | C1 | N1 | H2 | 0.0° | 0.0° |
| N2 | C1 | N1 | H1 | 120.0° | 180.0° |
| N1 | C1 | S2 | C2 | 179.9° | 180.0° |
| C1 | N1 | H2 | H1 | 120.0° | 180.0° |
| N3 | C2 | S2 | C1 | 0.0° | 0.0° |
| N3 | C2 | S2 | S1 | 180.0° | 180.0° |
| N3 | C2 | S1 | C3 | 58.0° | 0.1° |
| C1 | S2 | C2 | S1 | 180.0° | 180.0° |
| S2 | C1 | N1 | H2 | 179.9° | 180.0° |
| S2 | C1 | N1 | H1 | 60.1° | 0.0° |
| S2 | C2 | S1 | C3 | 121.9° | 180.0° |
| C2 | S1 | C3 | C4 | 80.6° | 180.0° |
| C2 | S1 | C3 | H4 | 39.9° | 60.0° |
| C2 | S1 | C3 | H3 | 158.8° | 60.0° |
| S1 | C3 | C4 | H4 | 120.6° | 120.0° |
| S1 | C3 | C4 | H3 | 120.5° | 120.0° |
| S1 | C3 | C4 | N4 | 44.2° | 180.0° |
| S1 | C3 | H4 | H3 | 118.3° | 120.0° |
| S1 | C3 | C4 | H5 | 164.4° | 60.0° |
| S1 | C3 | C4 | H6 | 76.1° | 60.0° |
| C3 | C4 | N4 | H5 | 120.2° | 120.0° |
| C3 | C4 | N4 | H6 | 120.2° | 120.0° |
| C3 | C4 | N4 | C11 | 76.6° | 90.0° |
| C3 | C4 | N4 | C5 | 103.4° | 89.9° |
| C4 | C3 | H4 | H3 | 118.3° | 120.0° |
| C3 | C4 | H5 | H6 | 119.4° | 120.0° |
| C10 | C9 | C8 | H9 | 180.0° | 179.5° |
| C9 | C10 | C11 | H10 | 180.0° | 179.5° |
| C10 | C9 | C8 | C7 | 0.0° | 0.3° |
| C9 | C10 | C11 | N4 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 0.0° | 0.1° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.4° |
| C9 | C8 | C7 | H8 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 0.0° | 0.1° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C10 | C11 | N4 | C4 | 0.0° | 0.0° |
| C10 | C11 | N4 | C6 | 180.0° | 180.0° |
| C10 | C11 | N4 | C5 | 180.0° | 180.0° |
| C10 | C11 | C6 | C7 | 0.0° | 0.3° |
| C10 | C11 | C6 | O2 | 180.0° | 180.0° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 0.0° | 0.4° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | O2 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C4 | N4 | C11 | C5 | 180.0° | 180.0° |
| C4 | N4 | C11 | C6 | 179.9° | 180.0° |
| C4 | N4 | C5 | O2 | 179.9° | 179.9° |
| C4 | N4 | C5 | O1 | 0.0° | 0.0° |
| N4 | C4 | C3 | H4 | 76.4° | 60.0° |
| N4 | C4 | C3 | H3 | 164.7° | 60.0° |
| N4 | C4 | H5 | H6 | 119.4° | 120.0° |
| N4 | C11 | C6 | C7 | 180.0° | 179.7° |
| N4 | C11 | C6 | O2 | 0.0° | 0.0° |
| C11 | N4 | C5 | O2 | 0.0° | 0.0° |
| C11 | N4 | C5 | O1 | 180.0° | 180.0° |
| N4 | C11 | C10 | H10 | 0.0° | 0.3° |
| C11 | N4 | C4 | H5 | 43.7° | 30.0° |
| C11 | N4 | C4 | H6 | 163.2° | 150.0° |
| C6 | C11 | N4 | C5 | 0.0° | 0.0° |
| C11 | C6 | C7 | O2 | 180.0° | 179.6° |
| C11 | C6 | O2 | C5 | 0.0° | 0.0° |
| C6 | C11 | C10 | H10 | 180.0° | 179.7° |
| C11 | C6 | C7 | H7 | 180.0° | 179.7° |
| N4 | C5 | O2 | C6 | 0.0° | 0.0° |
| N4 | C5 | O2 | O1 | 180.0° | 180.0° |
| C5 | N4 | C4 | H5 | 136.4° | 150.0° |
| C5 | N4 | C4 | H6 | 16.8° | 30.1° |
| C7 | C6 | O2 | C5 | 180.0° | 179.7° |
| C6 | C7 | C8 | H8 | 180.0° | 179.6° |
| C6 | O2 | C5 | O1 | 180.0° | 180.0° |
| O2 | C6 | C7 | H7 | 0.0° | 0.1° |
| H4 | C3 | C4 | H5 | 43.8° | 60.0° |
| H4 | C3 | C4 | H6 | 163.4° | NaN° |
| H3 | C3 | C4 | H5 | 75.1° | NaN° |
| H3 | C3 | C4 | H6 | 44.5° | 60.0° |
| H9 | C9 | C10 | H10 | 0.0° | 0.5° |
| H9 | C9 | C8 | H8 | 0.0° | 0.5° |
| H7 | C7 | C8 | H8 | 0.1° | 0.3° |
