A1IXA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.76Å | |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | N1 | sing | 1.34Å | 1.38Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| N1 | C11 | sing | 1.34Å | 1.39Å | |
| S1 | C2 | sing | 1.81Å | 1.82Å | |
| O2 | C11 | doub | 1.21Å | 1.22Å | |
| C11 | C10 | sing | 1.51Å | 1.49Å | |
| C2 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 119.8° | 120.1° |
| C6 | C5 | C4 | 120.8° | 120.1° |
| C5 | C6 | H9 | 120.1° | 119.9° |
| C6 | C5 | H10 | 119.6° | 119.9° |
| C6 | C7 | C8 | 119.6° | 120.1° |
| C6 | C7 | H8 | 120.2° | 119.9° |
| C7 | C6 | H9 | 120.1° | 120.0° |
| C5 | C4 | C3 | 119.4° | 120.0° |
| C4 | C5 | H10 | 119.6° | 120.0° |
| C5 | C4 | H11 | 120.3° | 120.0° |
| C7 | C8 | C3 | 120.5° | 119.9° |
| C7 | C8 | H7 | 119.7° | 120.0° |
| C8 | C7 | H8 | 120.2° | 120.0° |
| C4 | C3 | C8 | 119.8° | 119.8° |
| C4 | C3 | S1 | 126.3° | 120.1° |
| C3 | C4 | H11 | 120.3° | 120.0° |
| C8 | C3 | S1 | 113.9° | 120.1° |
| C3 | C8 | H7 | 119.7° | 120.0° |
| C3 | S1 | C2 | 118.3° | 103.0° |
| O1 | C1 | N1 | 120.8° | 119.4° |
| O1 | C1 | C2 | 122.0° | 119.4° |
| N1 | C1 | C2 | 117.1° | 121.2° |
| C1 | N1 | C11 | 125.8° | 122.6° |
| C1 | N1 | H1 | 117.1° | 118.7° |
| C1 | C2 | S1 | 114.0° | 109.5° |
| C1 | C2 | C9 | 112.8° | 109.1° |
| C1 | C2 | H6 | 107.3° | 109.7° |
| N1 | C11 | O2 | 119.5° | 119.3° |
| N1 | C11 | C10 | 117.8° | 121.3° |
| C11 | N1 | H1 | 117.2° | 118.7° |
| S1 | C2 | C9 | 110.3° | 109.5° |
| S1 | C2 | H6 | 104.3° | 109.6° |
| O2 | C11 | C10 | 122.6° | 119.4° |
| C11 | C10 | C9 | 114.0° | 109.2° |
| C11 | C10 | H2 | 108.4° | 109.5° |
| C11 | C10 | H3 | 108.4° | 109.5° |
| C2 | C9 | C10 | 109.9° | 108.6° |
| C2 | C9 | H4 | 109.4° | 109.6° |
| C2 | C9 | H5 | 109.4° | 109.8° |
| C9 | C2 | H6 | 107.4° | 109.5° |
| C9 | C10 | H2 | 108.3° | 109.6° |
| C9 | C10 | H3 | 108.3° | 109.6° |
| C10 | C9 | H4 | 109.4° | 109.6° |
| C10 | C9 | H5 | 109.4° | 109.6° |
| H2 | C10 | H3 | 109.4° | 109.5° |
| H4 | C9 | H5 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H9 | 180.0° | 179.8° |
| C6 | C5 | C4 | H10 | 180.0° | 179.6° |
| C5 | C6 | C7 | C8 | 1.9° | 0.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.6° |
| C5 | C6 | C7 | H8 | 178.1° | 180.0° |
| C6 | C5 | C4 | H11 | 179.3° | 180.0° |
| C7 | C6 | C5 | C4 | 1.9° | 0.3° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.7° | 0.0° |
| C6 | C7 | C8 | H7 | 179.2° | 180.0° |
| C7 | C6 | C5 | H10 | 178.1° | 179.9° |
| C5 | C4 | C3 | H11 | 180.0° | 179.3° |
| C5 | C4 | C3 | C8 | 0.5° | 0.7° |
| C5 | C4 | C3 | S1 | 179.5° | 179.7° |
| C4 | C5 | C6 | H9 | 178.0° | 179.9° |
| C7 | C8 | C3 | C4 | 0.5° | 0.3° |
| C7 | C8 | C3 | H7 | 180.0° | 180.0° |
| C7 | C8 | C3 | S1 | 179.7° | 180.0° |
| C8 | C7 | C6 | H9 | 178.1° | 179.8° |
| C4 | C3 | C8 | S1 | 179.2° | 179.7° |
| C4 | C3 | S1 | C2 | 1.1° | 0.3° |
| C4 | C3 | C8 | H7 | 179.5° | 179.7° |
| C3 | C4 | C5 | H10 | 179.3° | 179.7° |
| C8 | C3 | S1 | C2 | 178.0° | 180.0° |
| C3 | C8 | C7 | H8 | 179.3° | 180.0° |
| C8 | C3 | C4 | H11 | 179.5° | 180.0° |
| C3 | S1 | C2 | C1 | 52.2° | 65.5° |
| C3 | S1 | C2 | C9 | 75.9° | 175.0° |
| C3 | S1 | C2 | H6 | 169.0° | 54.9° |
| S1 | C3 | C8 | H7 | 0.4° | 0.0° |
| S1 | C3 | C4 | H11 | 0.4° | 0.3° |
| O1 | C1 | N1 | C2 | 176.2° | 179.9° |
| O1 | C1 | N1 | C11 | 178.1° | 179.5° |
| O1 | C1 | C2 | S1 | 27.6° | 30.9° |
| O1 | C1 | C2 | C9 | 154.5° | 150.7° |
| O1 | C1 | N1 | H1 | 1.9° | 0.5° |
| O1 | C1 | C2 | H6 | 87.4° | 89.3° |
| C1 | N1 | C11 | H1 | 180.0° | 180.0° |
| N1 | C1 | C2 | S1 | 156.3° | 149.1° |
| C1 | N1 | C11 | O2 | 176.1° | 179.4° |
| C1 | N1 | C11 | C10 | 0.8° | 0.3° |
| N1 | C1 | C2 | C9 | 29.4° | 29.4° |
| N1 | C1 | C2 | H6 | 88.7° | 90.6° |
| C2 | C1 | N1 | C11 | 2.0° | 0.6° |
| C1 | C2 | S1 | C9 | 128.2° | 119.5° |
| C1 | C2 | S1 | H6 | 116.7° | 120.4° |
| C1 | C2 | C9 | H6 | 118.0° | 120.1° |
| C1 | C2 | C9 | C10 | 52.1° | 55.9° |
| C2 | C1 | N1 | H1 | 178.0° | 179.4° |
| C1 | C2 | C9 | H4 | 172.2° | 63.9° |
| C1 | C2 | C9 | H5 | 67.9° | 175.6° |
| N1 | C11 | O2 | C10 | 176.8° | 179.8° |
| N1 | C11 | C10 | C9 | 24.0° | 28.9° |
| N1 | C11 | C10 | H2 | 144.7° | 148.8° |
| N1 | C11 | C10 | H3 | 96.6° | 91.2° |
| S1 | C2 | C9 | H6 | 113.1° | 120.2° |
| S1 | C2 | C9 | C10 | 179.0° | 175.6° |
| S1 | C2 | C9 | H4 | 59.0° | 55.9° |
| S1 | C2 | C9 | H5 | 60.9° | 64.7° |
| O2 | C11 | C10 | C9 | 159.1° | 150.9° |
| O2 | C11 | N1 | H1 | 3.8° | 0.5° |
| O2 | C11 | C10 | H2 | 38.5° | 31.0° |
| O2 | C11 | C10 | H3 | 80.2° | 89.1° |
| C11 | C10 | C9 | C2 | 49.8° | 55.7° |
| C11 | C10 | C9 | H2 | 120.7° | 119.9° |
| C11 | C10 | C9 | H3 | 120.7° | 119.9° |
| C10 | C11 | N1 | H1 | 179.2° | 179.7° |
| C11 | C10 | H2 | H3 | 118.0° | 120.1° |
| C11 | C10 | C9 | H4 | 169.9° | 64.1° |
| C11 | C10 | C9 | H5 | 70.3° | 175.5° |
| C2 | C9 | C10 | H4 | 120.1° | 119.7° |
| C2 | C9 | C10 | H5 | 120.1° | 119.9° |
| C2 | C9 | C10 | H2 | 170.5° | 175.5° |
| C2 | C9 | C10 | H3 | 70.9° | 64.3° |
| C2 | C9 | H4 | H5 | 119.8° | 120.6° |
| C9 | C10 | H2 | H3 | 117.9° | 120.3° |
| C10 | C9 | H4 | H5 | 119.8° | 120.3° |
| C10 | C9 | C2 | H6 | 65.9° | 64.2° |
| H2 | C10 | C9 | H4 | 69.5° | 55.8° |
| H2 | C10 | C9 | H5 | 50.4° | 64.6° |
| H3 | C10 | C9 | H4 | 49.2° | 176.0° |
| H3 | C10 | C9 | H5 | 169.0° | 55.6° |
| H4 | C9 | C2 | H6 | 54.2° | 176.0° |
| H5 | C9 | C2 | H6 | 174.0° | 55.5° |
| H7 | C8 | C7 | H8 | 0.8° | 0.0° |
| H8 | C7 | C6 | H9 | 1.9° | 0.2° |
| H9 | C6 | C5 | H10 | 2.0° | 0.3° |
| H10 | C5 | C4 | H11 | 0.7° | 0.4° |
