A1I4R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C11 | doub | 1.21Å | 1.21Å | |
| N1 | C11 | sing | 1.34Å | 1.37Å | |
| N1 | C1 | sing | 1.34Å | 1.37Å | |
| O1 | C1 | doub | 1.21Å | 1.21Å | |
| C11 | C10 | sing | 1.51Å | 1.49Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | S1 | sing | 1.81Å | 1.80Å | |
| S1 | C3 | sing | 1.76Å | 1.76Å | |
| C3 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| 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) |
| O2 | C11 | N1 | 118.1° | 119.4° |
| O2 | C11 | C10 | 122.5° | 119.4° |
| C11 | N1 | C1 | 126.9° | 122.6° |
| N1 | C11 | C10 | 119.3° | 121.3° |
| C11 | N1 | H1 | 116.6° | 118.7° |
| N1 | C1 | O1 | 121.2° | 119.4° |
| N1 | C1 | C2 | 112.7° | 121.3° |
| C1 | N1 | H1 | 116.5° | 118.7° |
| O1 | C1 | C2 | 125.8° | 119.4° |
| C11 | C10 | C9 | 115.5° | 109.2° |
| C11 | C10 | H2 | 107.9° | 109.5° |
| C11 | C10 | H3 | 107.9° | 109.5° |
| C1 | C2 | C9 | 113.0° | 109.2° |
| C1 | C2 | S1 | 115.3° | 109.6° |
| C1 | C2 | H6 | 108.1° | 109.4° |
| C10 | C9 | C2 | 113.8° | 108.6° |
| C9 | C10 | H2 | 108.0° | 109.5° |
| C9 | C10 | H3 | 108.0° | 109.5° |
| C10 | C9 | H4 | 108.4° | 109.7° |
| C10 | C9 | H5 | 108.4° | 109.7° |
| C9 | C2 | S1 | 106.8° | 109.5° |
| C2 | C9 | H4 | 108.4° | 109.6° |
| C2 | C9 | H5 | 108.4° | 109.6° |
| C9 | C2 | H6 | 108.1° | 109.6° |
| C2 | S1 | C3 | 105.2° | 103.0° |
| S1 | C2 | H6 | 105.0° | 109.5° |
| S1 | C3 | C8 | 123.2° | 120.1° |
| S1 | C3 | C4 | 116.1° | 120.0° |
| C8 | C3 | C4 | 120.5° | 119.9° |
| C3 | C8 | C7 | 119.5° | 119.9° |
| C3 | C8 | H7 | 120.3° | 120.1° |
| C3 | C4 | C5 | 119.7° | 119.9° |
| C3 | C4 | H11 | 120.1° | 120.1° |
| C8 | C7 | C6 | 119.9° | 120.1° |
| C7 | C8 | H7 | 120.2° | 120.1° |
| C8 | C7 | H8 | 120.1° | 119.9° |
| C4 | C5 | C6 | 119.9° | 120.1° |
| C4 | C5 | H10 | 120.0° | 120.0° |
| C5 | C4 | H11 | 120.1° | 120.0° |
| C7 | C6 | C5 | 120.4° | 120.1° |
| C6 | C7 | H8 | 120.0° | 120.0° |
| C7 | C6 | H9 | 119.8° | 119.9° |
| C5 | C6 | H9 | 119.8° | 119.9° |
| C6 | C5 | H10 | 120.1° | 119.9° |
| H2 | C10 | H3 | 109.5° | 109.6° |
| H4 | C9 | H5 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C11 | N1 | C10 | 176.8° | 179.7° |
| O2 | C11 | N1 | C1 | 178.9° | 179.5° |
| O2 | C11 | C10 | C9 | 179.5° | 150.9° |
| O2 | C11 | N1 | H1 | 1.2° | 0.5° |
| O2 | C11 | C10 | H2 | 59.6° | 89.1° |
| O2 | C11 | C10 | H3 | 58.6° | 31.1° |
| C11 | N1 | C1 | H1 | 180.0° | 180.0° |
| C11 | N1 | C1 | O1 | 162.7° | 179.5° |
| C11 | N1 | C1 | C2 | 23.2° | 0.6° |
| N1 | C11 | C10 | C9 | 3.9° | 29.4° |
| N1 | C11 | C10 | H2 | 117.0° | 90.5° |
| N1 | C11 | C10 | H3 | 124.8° | 149.3° |
| N1 | C1 | O1 | C2 | 173.3° | 180.0° |
| C1 | N1 | C11 | C10 | 2.1° | 0.8° |
| N1 | C1 | C2 | C9 | 45.8° | 28.9° |
| N1 | C1 | C2 | S1 | 169.1° | 148.9° |
| N1 | C1 | C2 | H6 | 73.8° | 91.0° |
| O1 | C1 | C2 | C9 | 140.4° | 151.1° |
| O1 | C1 | C2 | S1 | 17.2° | 31.1° |
| O1 | C1 | N1 | H1 | 17.3° | 0.5° |
| O1 | C1 | C2 | H6 | 100.0° | 89.0° |
| C11 | C10 | C9 | H2 | 120.9° | 119.9° |
| C11 | C10 | C9 | H3 | 120.9° | 119.9° |
| C11 | C10 | C9 | C2 | 27.4° | 55.7° |
| C10 | C11 | N1 | H1 | 178.0° | 179.2° |
| C11 | C10 | H2 | H3 | 117.3° | 120.1° |
| C11 | C10 | C9 | H4 | 148.0° | 175.3° |
| C11 | C10 | C9 | H5 | 93.3° | 64.1° |
| C1 | C2 | C9 | C10 | 48.5° | 55.5° |
| C1 | C2 | C9 | S1 | 127.9° | 120.1° |
| C1 | C2 | C9 | H6 | 119.6° | 119.8° |
| C1 | C2 | S1 | H6 | 118.9° | 120.0° |
| C1 | C2 | S1 | C3 | 84.3° | 65.1° |
| C2 | C1 | N1 | H1 | 156.8° | 179.4° |
| C1 | C2 | C9 | H4 | 169.1° | 175.2° |
| C1 | C2 | C9 | H5 | 72.2° | 64.3° |
| C10 | C9 | C2 | H4 | 120.6° | 119.7° |
| C10 | C9 | C2 | H5 | 120.6° | 119.8° |
| C10 | C9 | C2 | S1 | 176.3° | 175.5° |
| C9 | C10 | H2 | H3 | 117.3° | 120.2° |
| C10 | C9 | H4 | H5 | 118.0° | 120.5° |
| C10 | C9 | C2 | H6 | 71.1° | 64.3° |
| C9 | C2 | S1 | H6 | 114.7° | 120.2° |
| C9 | C2 | S1 | C3 | 149.2° | 175.0° |
| C2 | C9 | C10 | H2 | 93.5° | 64.3° |
| C2 | C9 | C10 | H3 | 148.2° | 175.5° |
| C2 | C9 | H4 | H5 | 118.1° | 120.4° |
| C2 | S1 | C3 | C8 | 2.5° | 180.0° |
| C2 | S1 | C3 | C4 | 172.5° | 0.3° |
| S1 | C2 | C9 | H4 | 63.1° | 64.7° |
| S1 | C2 | C9 | H5 | 55.7° | 55.8° |
| S1 | C3 | C8 | C4 | 174.8° | 179.7° |
| S1 | C3 | C8 | C7 | 179.0° | 180.0° |
| S1 | C3 | C4 | C5 | 177.4° | 179.7° |
| C3 | S1 | C2 | H6 | 34.6° | 54.9° |
| S1 | C3 | C8 | H7 | 1.1° | 0.0° |
| S1 | C3 | C4 | H11 | 2.6° | 0.1° |
| C3 | C8 | C7 | H7 | 180.0° | 180.0° |
| C8 | C3 | C4 | C5 | 2.2° | 0.5° |
| C3 | C8 | C7 | C6 | 3.7° | 0.0° |
| C3 | C8 | C7 | H8 | 176.3° | 180.0° |
| C8 | C3 | C4 | H11 | 177.7° | 179.7° |
| C4 | C3 | C8 | C7 | 4.2° | 0.3° |
| C3 | C4 | C5 | H11 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.2° | 0.6° |
| C4 | C3 | C8 | H7 | 175.9° | 179.7° |
| C3 | C4 | C5 | H10 | 179.8° | 179.7° |
| C8 | C7 | C6 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 1.3° | 0.0° |
| C8 | C7 | C6 | H9 | 178.7° | 179.9° |
| C4 | C5 | C6 | C7 | 0.6° | 0.3° |
| C4 | C5 | C6 | H10 | 180.0° | 179.7° |
| C4 | C5 | C6 | H9 | 179.4° | 179.8° |
| C7 | C6 | C5 | H9 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 176.3° | 180.0° |
| C7 | C6 | C5 | H10 | 179.4° | 179.9° |
| C5 | C6 | C7 | H8 | 178.7° | 180.0° |
| C6 | C5 | C4 | H11 | 179.8° | 179.6° |
| H2 | C10 | C9 | H4 | 27.1° | 55.4° |
| H2 | C10 | C9 | H5 | 145.9° | 176.0° |
| H3 | C10 | C9 | H4 | 91.1° | 64.8° |
| H3 | C10 | C9 | H5 | 27.6° | 55.8° |
| H4 | C9 | C2 | H6 | 49.5° | 55.4° |
| H5 | C9 | C2 | H6 | 168.3° | 175.9° |
| H7 | C8 | C7 | H8 | 3.7° | 0.0° |
| H8 | C7 | C6 | H9 | 1.3° | 0.1° |
| H9 | C6 | C5 | H10 | 0.6° | 0.1° |
| H10 | C5 | C4 | H11 | 0.2° | 0.1° |
