A1AXZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.52Å | 1.51Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C3 | sing | 1.35Å | 1.34Å | |
| C3 | S1 | doub | 1.71Å | 1.66Å | |
| C3 | N2 | sing | 1.34Å | 1.40Å | |
| N2 | C4 | sing | 1.46Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | N2 | sing | 1.35Å | 1.38Å | |
| C6 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 128.4° | 127.2° |
| O1 | C1 | N2 | 125.2° | 127.1° |
| C1 | C2 | N1 | 101.8° | 103.6° |
| C2 | C1 | N2 | 106.3° | 105.7° |
| C1 | C2 | H1 | 111.3° | 110.6° |
| C1 | C2 | H2 | 111.4° | 110.6° |
| C2 | N1 | C3 | 112.8° | 106.6° |
| N1 | C2 | H1 | 111.4° | 110.7° |
| N1 | C2 | H2 | 111.4° | 110.6° |
| C2 | N1 | H3 | 123.6° | 126.7° |
| N1 | C3 | S1 | 127.4° | 123.8° |
| N1 | C3 | N2 | 107.3° | 112.5° |
| C3 | N1 | H3 | 123.6° | 126.7° |
| S1 | C3 | N2 | 125.3° | 123.8° |
| C3 | N2 | C4 | 123.6° | 124.2° |
| C3 | N2 | C1 | 111.4° | 111.6° |
| N2 | C4 | C5 | 112.8° | 109.5° |
| C4 | N2 | C1 | 124.9° | 124.2° |
| N2 | C4 | H4 | 108.6° | 109.4° |
| N2 | C4 | H5 | 108.6° | 109.5° |
| C4 | C5 | C6 | 111.4° | 109.5° |
| C5 | C4 | H4 | 108.6° | 109.5° |
| C5 | C4 | H5 | 108.6° | 109.5° |
| C4 | C5 | H7 | 109.0° | 109.5° |
| C4 | C5 | H6 | 109.0° | 109.4° |
| C5 | C6 | C7 | 120.8° | 120.0° |
| C5 | C6 | C11 | 120.9° | 120.0° |
| C6 | C5 | H7 | 109.0° | 109.5° |
| C6 | C5 | H6 | 109.0° | 109.4° |
| C6 | C7 | C8 | 120.7° | 120.0° |
| C7 | C6 | C11 | 118.2° | 120.0° |
| C6 | C7 | H8 | 119.7° | 120.0° |
| C7 | C8 | C9 | 120.3° | 120.0° |
| C8 | C7 | H8 | 119.6° | 120.1° |
| C7 | C8 | H9 | 119.9° | 119.9° |
| C8 | C9 | C10 | 119.7° | 120.0° |
| C9 | C8 | H9 | 119.8° | 120.0° |
| C8 | C9 | H10 | 120.1° | 120.0° |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C9 | C10 | H11 | 119.8° | 120.1° |
| C10 | C9 | H10 | 120.2° | 120.0° |
| C10 | C11 | C6 | 120.7° | 120.0° |
| C11 | C10 | H11 | 119.9° | 119.9° |
| C10 | C11 | H12 | 119.7° | 120.0° |
| C6 | C11 | H12 | 119.6° | 120.0° |
| H1 | C2 | H2 | 109.5° | 110.6° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H7 | C5 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N2 | 177.2° | 179.8° |
| O1 | C1 | C2 | N1 | 178.9° | 180.0° |
| O1 | C1 | N2 | C3 | 177.0° | 179.8° |
| O1 | C1 | N2 | C4 | 0.3° | 0.1° |
| O1 | C1 | C2 | H1 | 62.4° | 61.4° |
| O1 | C1 | C2 | H2 | 60.1° | 61.5° |
| C1 | C2 | N1 | H1 | 118.7° | 118.6° |
| C1 | C2 | N1 | H2 | 118.8° | 118.5° |
| C1 | C2 | N1 | C3 | 1.0° | 0.1° |
| C2 | C1 | N2 | C3 | 5.7° | 0.4° |
| C2 | C1 | N2 | C4 | 177.0° | 179.7° |
| C1 | C2 | H1 | H2 | 123.6° | 122.8° |
| C1 | C2 | N1 | H3 | 179.1° | 179.9° |
| C2 | N1 | C3 | H3 | 180.0° | 179.9° |
| C2 | N1 | C3 | S1 | 179.9° | 179.8° |
| C2 | N1 | C3 | N2 | 2.4° | 0.3° |
| N1 | C2 | C1 | N2 | 3.9° | 0.2° |
| N1 | C2 | H1 | H2 | 123.6° | 122.9° |
| N1 | C3 | S1 | N2 | 177.4° | 179.5° |
| N1 | C3 | N2 | C4 | 177.4° | 179.7° |
| N1 | C3 | N2 | C1 | 5.1° | 0.4° |
| C3 | N1 | C2 | H1 | 117.8° | 118.5° |
| C3 | N1 | C2 | H2 | 119.7° | 118.6° |
| S1 | C3 | N2 | C4 | 0.4° | 0.1° |
| S1 | C3 | N2 | C1 | 177.0° | 180.0° |
| S1 | C3 | N1 | H3 | 0.1° | 0.3° |
| C3 | N2 | C4 | C1 | 177.1° | 179.9° |
| C3 | N2 | C4 | C5 | 108.6° | 89.9° |
| C3 | N2 | C4 | H4 | 130.9° | 150.1° |
| C3 | N2 | C4 | H5 | 11.8° | 30.1° |
| N2 | C3 | N1 | H3 | 177.6° | 179.8° |
| N2 | C4 | C5 | H4 | 120.5° | 120.0° |
| N2 | C4 | C5 | H5 | 120.5° | 120.1° |
| N2 | C4 | C5 | C6 | 159.7° | 180.0° |
| N2 | C4 | H4 | H5 | 118.5° | 120.1° |
| N2 | C4 | C5 | H7 | 39.4° | 60.0° |
| N2 | C4 | C5 | H6 | 80.0° | 60.1° |
| C4 | C5 | C6 | H7 | 120.3° | 120.1° |
| C4 | C5 | C6 | H6 | 120.3° | 119.9° |
| C4 | C5 | C6 | C7 | 33.8° | 90.0° |
| C5 | C4 | N2 | C1 | 68.4° | 90.0° |
| C4 | C5 | C6 | C11 | 146.9° | 89.9° |
| C5 | C4 | H4 | H5 | 118.5° | 120.0° |
| C4 | C5 | H7 | H6 | 119.1° | 120.0° |
| C5 | C6 | C7 | C11 | 179.3° | 180.0° |
| C5 | C6 | C7 | C8 | 179.1° | 180.0° |
| C5 | C6 | C11 | C10 | 179.0° | 180.0° |
| C5 | C6 | C11 | H12 | 1.0° | 0.0° |
| C6 | C5 | C4 | H4 | 79.9° | 60.0° |
| C6 | C5 | C4 | H5 | 39.2° | 59.9° |
| C6 | C5 | H7 | H6 | 119.1° | 119.9° |
| C5 | C6 | C7 | H8 | 0.9° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.3° |
| C7 | C6 | C11 | C10 | 0.3° | 0.0° |
| C7 | C6 | C11 | H12 | 179.6° | 180.0° |
| C7 | C6 | C5 | H7 | 86.5° | 30.0° |
| C7 | C6 | C5 | H6 | 154.0° | 150.0° |
| C6 | C7 | C8 | H9 | 180.0° | 179.9° |
| C7 | C8 | C9 | H9 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 0.2° | 0.5° |
| C8 | C7 | C6 | C11 | 0.2° | 0.0° |
| C7 | C8 | C9 | H10 | 179.8° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.4° |
| C8 | C9 | C10 | C11 | 0.0° | 0.5° |
| C8 | C9 | C10 | H11 | 180.0° | 179.7° |
| C9 | C8 | C7 | H8 | 180.0° | 179.7° |
| C9 | C10 | C11 | H11 | 180.0° | 179.8° |
| C9 | C10 | C11 | C6 | 0.2° | 0.2° |
| C9 | C10 | C11 | H12 | 179.7° | 179.8° |
| C10 | C9 | C8 | H9 | 179.8° | 179.7° |
| C10 | C11 | C6 | H12 | 180.0° | 180.0° |
| C11 | C10 | C9 | H10 | 179.9° | 179.9° |
| N2 | C1 | C2 | H1 | 114.8° | 118.8° |
| N2 | C1 | C2 | H2 | 122.7° | 118.3° |
| C1 | N2 | C4 | H4 | 52.0° | 30.0° |
| C1 | N2 | C4 | H5 | 171.1° | 150.0° |
| C6 | C11 | C10 | H11 | 179.8° | 180.0° |
| C11 | C6 | C5 | H7 | 92.8° | 150.0° |
| C11 | C6 | C5 | H6 | 26.6° | 30.0° |
| C11 | C6 | C7 | H8 | 179.8° | 180.0° |
| H11 | C10 | C11 | H12 | 0.3° | 0.0° |
| H11 | C10 | C9 | H10 | 0.1° | 0.3° |
| H1 | C2 | N1 | H3 | 62.2° | 61.4° |
| H2 | C2 | N1 | H3 | 60.3° | 61.6° |
| H4 | C4 | C5 | H7 | 159.8° | 60.0° |
| H4 | C4 | C5 | H6 | 40.4° | 180.0° |
| H5 | C4 | C5 | H7 | 81.1° | 180.0° |
| H5 | C4 | C5 | H6 | 159.5° | 60.0° |
| H8 | C7 | C8 | H9 | 0.0° | 0.0° |
| H9 | C8 | C9 | H10 | 0.2° | 0.3° |
