A1IZR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C12 | sing | 1.74Å | 1.73Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | C13 | sing | 1.36Å | 1.35Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | N2 | sing | 1.40Å | 1.41Å | |
| C10 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| S | N1 | sing | 1.66Å | 1.59Å | |
| S | C8 | sing | 1.76Å | 1.75Å | |
| S | O | doub | 1.42Å | 1.44Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | CL1 | sing | 1.74Å | 1.73Å | |
| N1 | C7 | doub | 1.29Å | 1.32Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| N2 | C7 | sing | 1.38Å | 1.35Å | |
| C7 | N | sing | 1.36Å | 1.35Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C6 | sing | 1.39Å | 1.40Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C1 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C12 | C11 | 119.5° | 120.0° |
| CL | C12 | C13 | 118.5° | 120.0° |
| C11 | C12 | C13 | 121.9° | 120.0° |
| C12 | C11 | C10 | 119.7° | 119.9° |
| C12 | C11 | H6 | 120.1° | 120.0° |
| C12 | C13 | O2 | 119.2° | 120.0° |
| C12 | C13 | C14 | 117.1° | 120.0° |
| O2 | C13 | C14 | 123.7° | 120.0° |
| C13 | O2 | H8 | 109.5° | 114.0° |
| O1 | S | N1 | 108.7° | 106.6° |
| O1 | S | C8 | 108.7° | 106.6° |
| O1 | S | O | 115.8° | 123.5° |
| C11 | C10 | N2 | 121.1° | 120.0° |
| C11 | C10 | C15 | 119.6° | 120.0° |
| C10 | C11 | H6 | 120.2° | 120.1° |
| C13 | C14 | C15 | 122.1° | 120.0° |
| C13 | C14 | CL1 | 118.9° | 120.0° |
| N2 | C10 | C15 | 119.3° | 120.0° |
| C10 | N2 | C7 | 131.0° | 120.0° |
| C10 | N2 | H9 | 114.5° | 120.0° |
| C10 | C15 | C14 | 119.6° | 120.0° |
| C10 | C15 | H7 | 120.2° | 120.0° |
| N1 | S | C8 | 105.2° | 105.9° |
| N1 | S | O | 108.5° | 106.6° |
| S | N1 | C7 | 126.0° | 120.9° |
| C8 | S | O | 109.4° | 106.5° |
| S | C8 | C9 | 120.0° | 120.9° |
| S | C8 | C6 | 119.4° | 118.6° |
| C15 | C14 | CL1 | 119.0° | 120.0° |
| C14 | C15 | H7 | 120.2° | 120.0° |
| N1 | C7 | N2 | 119.7° | 117.2° |
| N1 | C7 | N | 124.1° | 125.6° |
| C2 | C1 | C3 | 113.0° | 109.5° |
| C2 | C1 | C | 110.5° | 109.5° |
| C2 | C1 | H1 | 107.4° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.4° |
| N2 | C7 | N | 116.2° | 117.2° |
| C7 | N2 | H9 | 114.5° | 120.0° |
| C7 | N | C6 | 123.9° | 124.4° |
| C7 | N | H10 | 118.0° | 117.8° |
| C9 | C8 | C6 | 120.6° | 120.6° |
| C8 | C9 | C3 | 120.3° | 119.9° |
| C8 | C9 | H5 | 119.9° | 120.1° |
| C8 | C6 | N | 121.4° | 120.1° |
| C8 | C6 | C5 | 118.5° | 119.4° |
| C9 | C3 | C1 | 121.3° | 120.0° |
| C9 | C3 | C4 | 119.0° | 120.0° |
| C3 | C9 | H5 | 119.8° | 120.0° |
| N | C6 | C5 | 120.1° | 120.5° |
| C6 | N | H10 | 118.0° | 117.8° |
| C6 | C5 | C4 | 120.2° | 119.9° |
| C6 | C5 | H11 | 119.9° | 120.0° |
| C1 | C3 | C4 | 119.7° | 120.0° |
| C3 | C1 | C | 110.9° | 109.5° |
| C3 | C1 | H1 | 107.4° | 109.5° |
| C3 | C4 | C5 | 121.4° | 120.3° |
| C3 | C4 | H12 | 119.4° | 119.9° |
| C | C1 | H1 | 107.4° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C4 | C5 | H11 | 119.9° | 120.0° |
| C5 | C4 | H12 | 119.3° | 119.8° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H4 | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C12 | C11 | C13 | 179.6° | 180.0° |
| CL | C12 | C13 | O2 | 0.4° | 0.0° |
| CL | C12 | C11 | C10 | 179.3° | 179.9° |
| CL | C12 | C13 | C14 | 179.7° | 180.0° |
| CL | C12 | C11 | H6 | 0.7° | 0.0° |
| C11 | C12 | C13 | O2 | 180.0° | 180.0° |
| C12 | C11 | C10 | H6 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C12 | C11 | C10 | N2 | 179.1° | 180.0° |
| C12 | C11 | C10 | C15 | 0.7° | 0.3° |
| C12 | C13 | O2 | C14 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.3° |
| C12 | C13 | C14 | CL1 | 180.0° | 180.0° |
| C13 | C12 | C11 | H6 | 179.7° | 180.0° |
| C12 | C13 | O2 | H8 | 180.0° | 90.1° |
| O2 | C13 | C14 | C15 | 179.9° | 179.7° |
| O2 | C13 | C14 | CL1 | 0.0° | 0.0° |
| O1 | S | N1 | C8 | 116.3° | 113.2° |
| O1 | S | N1 | O | 126.7° | 133.6° |
| O1 | S | C8 | O | 127.3° | 133.6° |
| O1 | S | N1 | C7 | 116.2° | 127.6° |
| O1 | S | C8 | C9 | 63.8° | 52.5° |
| O1 | S | C8 | C6 | 116.1° | 127.3° |
| C11 | C10 | N2 | C15 | 178.4° | 179.7° |
| C11 | C10 | C15 | C14 | 0.8° | 0.6° |
| C11 | C10 | N2 | C7 | 32.7° | 145.6° |
| C11 | C10 | C15 | H7 | 179.2° | 179.6° |
| C11 | C10 | N2 | H9 | 147.3° | 34.4° |
| C13 | C14 | C15 | C10 | 0.4° | 0.6° |
| C13 | C14 | C15 | CL1 | 180.0° | 179.7° |
| C13 | C14 | C15 | H7 | 179.5° | 179.7° |
| C14 | C13 | O2 | H8 | 0.1° | 90.0° |
| N2 | C10 | C15 | C14 | 179.2° | 179.7° |
| C10 | N2 | C7 | N1 | 1.5° | 5.6° |
| C10 | N2 | C7 | H9 | 180.0° | 180.0° |
| C10 | N2 | C7 | N | 178.2° | 174.3° |
| N2 | C10 | C11 | H6 | 0.8° | 0.1° |
| N2 | C10 | C15 | H7 | 0.8° | 0.0° |
| C10 | C15 | C14 | H7 | 180.0° | 179.7° |
| C10 | C15 | C14 | CL1 | 179.6° | 179.7° |
| C15 | C10 | N2 | C7 | 148.9° | 34.7° |
| C15 | C10 | C11 | H6 | 179.2° | 179.7° |
| C15 | C10 | N2 | H9 | 31.2° | 145.3° |
| N1 | S | C8 | O | 116.4° | 113.2° |
| S | N1 | C7 | N2 | 180.0° | 179.5° |
| S | N1 | C7 | N | 0.2° | 0.5° |
| N1 | S | C8 | C9 | 179.8° | 165.7° |
| N1 | S | C8 | C6 | 0.3° | 14.1° |
| C8 | S | N1 | C7 | 0.2° | 14.4° |
| S | C8 | C9 | C6 | 179.9° | 179.8° |
| S | C8 | C9 | C3 | 179.8° | 179.7° |
| S | C8 | C6 | N | 0.0° | 0.5° |
| S | C8 | C6 | C5 | 179.9° | 179.4° |
| S | C8 | C9 | H5 | 0.2° | 0.3° |
| O | S | N1 | C7 | 117.1° | 98.8° |
| O | S | C8 | C9 | 63.5° | 81.1° |
| O | S | C8 | C6 | 116.7° | 99.1° |
| CL1 | C14 | C15 | H7 | 0.4° | 0.1° |
| N1 | C7 | N2 | N | 179.8° | 180.0° |
| N1 | C7 | N | C6 | 0.6° | 20.1° |
| N1 | C7 | N2 | H9 | 178.5° | 174.3° |
| N1 | C7 | N | H10 | 179.4° | 160.0° |
| C2 | C1 | C3 | C9 | 40.9° | 119.7° |
| C2 | C1 | C3 | C | 124.7° | 120.0° |
| C2 | C1 | C3 | H1 | 118.2° | 120.0° |
| C2 | C1 | C3 | C4 | 139.9° | 60.0° |
| C2 | C1 | C | H1 | 116.8° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H4 | 120.0° | 119.9° |
| C1 | C2 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | C | H13 | 180.0° | 180.0° |
| C2 | C1 | C | H14 | 60.0° | 60.0° |
| C2 | C1 | C | H15 | 60.0° | 60.0° |
| N2 | C7 | N | C6 | 179.7° | 159.9° |
| N2 | C7 | N | H10 | 0.3° | 20.0° |
| C7 | N | C6 | C8 | 0.4° | 19.1° |
| C7 | N | C6 | H10 | 180.0° | 179.9° |
| C7 | N | C6 | C5 | 179.5° | 160.8° |
| N | C7 | N2 | H9 | 1.7° | 5.7° |
| C8 | C9 | C3 | H5 | 180.0° | 180.0° |
| C9 | C8 | C6 | N | 179.9° | 179.7° |
| C9 | C8 | C6 | C5 | 0.2° | 0.4° |
| C8 | C9 | C3 | C1 | 179.6° | 180.0° |
| C8 | C9 | C3 | C4 | 0.3° | 0.3° |
| C6 | C8 | C9 | C3 | 0.1° | 0.1° |
| C8 | C6 | N | C5 | 179.9° | 179.9° |
| C8 | C6 | C5 | C4 | 0.3° | 0.3° |
| C6 | C8 | C9 | H5 | 179.9° | 179.9° |
| C8 | C6 | N | H10 | 179.6° | 161.0° |
| C8 | C6 | C5 | H11 | 179.7° | 179.9° |
| C9 | C3 | C1 | C4 | 179.2° | 179.7° |
| C9 | C3 | C1 | C | 83.8° | 120.3° |
| C9 | C3 | C4 | C5 | 0.3° | 0.3° |
| C9 | C3 | C1 | H1 | 159.1° | 0.3° |
| C9 | C3 | C4 | H12 | 179.7° | 179.7° |
| N | C6 | C5 | C4 | 179.9° | 179.8° |
| N | C6 | C5 | H11 | 0.1° | 0.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | H11 | 180.0° | 179.8° |
| C5 | C6 | N | H10 | 0.5° | 19.1° |
| C6 | C5 | C4 | H12 | 180.0° | 180.0° |
| C3 | C1 | C | H1 | 117.1° | 120.0° |
| C1 | C3 | C4 | C5 | 179.5° | 180.0° |
| C3 | C1 | C2 | H2 | 180.0° | 60.1° |
| C3 | C1 | C2 | H3 | 60.0° | 60.0° |
| C3 | C1 | C2 | H4 | 60.0° | 180.0° |
| C1 | C3 | C9 | H5 | 0.4° | 0.0° |
| C1 | C3 | C4 | H12 | 0.5° | 0.0° |
| C3 | C1 | C | H13 | 53.9° | 60.0° |
| C3 | C1 | C | H14 | 173.9° | 60.0° |
| C3 | C1 | C | H15 | 66.1° | 180.0° |
| C4 | C3 | C1 | C | 95.4° | 60.0° |
| C3 | C4 | C5 | H12 | 180.0° | 180.0° |
| C4 | C3 | C1 | H1 | 21.6° | 180.0° |
| C4 | C3 | C9 | H5 | 179.7° | 179.7° |
| C3 | C4 | C5 | H11 | 180.0° | 179.8° |
| C | C1 | C2 | H2 | 55.1° | 59.9° |
| C | C1 | C2 | H3 | 175.1° | 180.0° |
| C | C1 | C2 | H4 | 64.9° | 60.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 61.8° | 179.9° |
| H1 | C1 | C2 | H3 | 58.3° | 60.0° |
| H1 | C1 | C2 | H4 | 178.2° | 60.0° |
| H1 | C1 | C | H13 | 63.2° | 60.0° |
| H1 | C1 | C | H14 | 56.9° | 180.0° |
| H1 | C1 | C | H15 | 176.8° | 60.0° |
| H2 | C2 | H3 | H4 | 120.0° | 120.0° |
| H11 | C5 | C4 | H12 | 0.0° | 0.2° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
