A1IMM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C14 | sing | 1.74Å | 1.74Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | S | sing | 1.76Å | 1.75Å | |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | N1 | sing | 1.39Å | 1.41Å | |
| S | C10 | sing | 1.82Å | 1.80Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C6 | C1 | sing | 1.53Å | 1.54Å | |
| N1 | C8 | sing | 1.46Å | 1.46Å | |
| N1 | C9 | sing | 1.33Å | 1.37Å | |
| C10 | C9 | sing | 1.50Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C9 | O3 | doub | 1.21Å | 1.23Å | |
| C7 | N | sing | 1.35Å | 1.34Å | |
| C7 | O2 | doub | 1.21Å | 1.23Å | |
| N | C1 | sing | 1.47Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.51Å | 1.53Å | |
| O1 | C | doub | 1.21Å | 1.23Å | |
| C | O | sing | 1.34Å | 1.30Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| O | H15 | sing | 0.97Å | 0.95Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C14 | C13 | 119.6° | 119.8° |
| CL | C14 | C15 | 118.6° | 119.8° |
| C12 | C13 | C14 | 119.1° | 119.9° |
| C13 | C12 | C11 | 120.0° | 119.9° |
| C12 | C13 | H11 | 120.4° | 120.1° |
| C13 | C12 | H13 | 120.0° | 120.0° |
| C13 | C14 | C15 | 121.7° | 120.4° |
| C14 | C13 | H11 | 120.4° | 120.0° |
| C12 | C11 | C16 | 120.2° | 120.5° |
| C12 | C11 | S | 119.3° | 120.2° |
| C11 | C12 | H13 | 120.0° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.3° |
| C14 | C15 | H12 | 119.9° | 119.8° |
| C16 | C11 | S | 120.5° | 119.3° |
| C11 | C16 | C15 | 118.8° | 119.0° |
| C11 | C16 | N1 | 120.9° | 121.6° |
| C11 | S | C10 | 95.1° | 101.8° |
| C15 | C16 | N1 | 120.2° | 119.4° |
| C16 | C15 | H12 | 119.9° | 119.9° |
| C16 | N1 | C8 | 119.1° | 117.0° |
| C16 | N1 | C9 | 123.4° | 125.8° |
| S | C10 | C9 | 111.0° | 109.1° |
| S | C10 | H9 | 109.1° | 109.8° |
| S | C10 | H10 | 109.1° | 109.2° |
| C4 | C5 | C6 | 110.2° | 109.5° |
| C5 | C4 | C3 | 110.4° | 109.5° |
| C5 | C4 | H1 | 109.2° | 109.4° |
| C5 | C4 | H2 | 109.2° | 109.5° |
| C4 | C5 | H3 | 109.3° | 109.4° |
| C4 | C5 | H4 | 109.3° | 109.5° |
| C5 | C6 | C1 | 111.3° | 109.5° |
| C6 | C5 | H3 | 109.3° | 109.5° |
| C6 | C5 | H4 | 109.3° | 109.5° |
| C5 | C6 | H5 | 109.0° | 109.5° |
| C5 | C6 | H6 | 109.0° | 109.5° |
| C4 | C3 | C2 | 111.1° | 109.5° |
| C3 | C4 | H1 | 109.2° | 109.5° |
| C3 | C4 | H2 | 109.2° | 109.5° |
| C4 | C3 | H16 | 109.1° | 109.4° |
| C4 | C3 | H17 | 109.1° | 109.5° |
| C6 | C1 | N | 109.7° | 109.5° |
| C6 | C1 | C2 | 109.9° | 109.5° |
| C6 | C1 | C | 109.1° | 109.5° |
| C1 | C6 | H5 | 109.0° | 109.4° |
| C1 | C6 | H6 | 109.0° | 109.5° |
| C8 | N1 | C9 | 117.2° | 117.1° |
| N1 | C8 | C7 | 109.8° | 109.5° |
| N1 | C8 | H7 | 109.4° | 109.5° |
| N1 | C8 | H8 | 109.4° | 109.4° |
| N1 | C9 | C10 | 117.1° | 123.5° |
| N1 | C9 | O3 | 122.0° | 118.3° |
| C10 | C9 | O3 | 120.9° | 118.2° |
| C9 | C10 | H9 | 109.1° | 109.6° |
| C9 | C10 | H10 | 109.1° | 109.6° |
| C3 | C2 | C1 | 113.0° | 109.5° |
| C2 | C3 | H16 | 109.1° | 109.5° |
| C2 | C3 | H17 | 109.1° | 109.5° |
| C3 | C2 | H18 | 108.6° | 109.5° |
| C3 | C2 | H19 | 108.6° | 109.5° |
| C8 | C7 | N | 115.5° | 120.0° |
| C8 | C7 | O2 | 121.4° | 120.0° |
| C7 | C8 | H7 | 109.4° | 109.5° |
| C7 | C8 | H8 | 109.4° | 109.4° |
| N | C7 | O2 | 123.0° | 120.0° |
| C7 | N | C1 | 120.3° | 120.0° |
| C7 | N | H14 | 119.9° | 120.1° |
| N | C1 | C2 | 111.2° | 109.4° |
| N | C1 | C | 110.5° | 109.5° |
| C1 | N | H14 | 119.8° | 120.0° |
| C2 | C1 | C | 106.5° | 109.5° |
| C1 | C2 | H18 | 108.6° | 109.5° |
| C1 | C2 | H19 | 108.6° | 109.4° |
| C1 | C | O1 | 122.5° | 120.0° |
| C1 | C | O | 112.7° | 120.0° |
| O1 | C | O | 124.8° | 120.0° |
| C | O | H15 | 109.5° | 117.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.4° | 109.4° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.6° |
| H16 | C3 | H17 | 109.5° | 109.5° |
| H18 | C2 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C14 | C13 | C12 | 176.8° | 179.9° |
| CL | C14 | C13 | C15 | 176.8° | 180.0° |
| CL | C14 | C15 | C16 | 177.4° | 179.9° |
| CL | C14 | C13 | H11 | 3.2° | 0.1° |
| CL | C14 | C15 | H12 | 2.6° | 0.1° |
| C12 | C13 | C14 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C13 | C12 | C11 | C16 | 0.7° | 0.2° |
| C13 | C12 | C11 | S | 179.8° | 179.7° |
| C14 | C13 | C12 | C11 | 0.6° | 0.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.1° |
| C13 | C14 | C15 | H12 | 179.5° | 180.0° |
| C14 | C13 | C12 | H13 | 179.4° | 180.0° |
| C12 | C11 | C16 | S | 179.0° | 179.9° |
| C12 | C11 | C16 | C15 | 0.2° | 0.2° |
| C12 | C11 | C16 | N1 | 177.0° | 179.6° |
| C12 | C11 | S | C10 | 144.4° | 149.3° |
| C11 | C12 | C13 | H11 | 179.4° | 180.0° |
| C14 | C15 | C16 | C11 | 0.4° | 0.1° |
| C14 | C15 | C16 | H12 | 180.0° | 180.0° |
| C14 | C15 | C16 | N1 | 177.7° | 179.8° |
| C15 | C14 | C13 | H11 | 180.0° | 179.9° |
| C11 | C16 | C15 | N1 | 177.3° | 179.8° |
| C16 | C11 | S | C10 | 36.6° | 30.5° |
| C11 | C16 | N1 | C8 | 158.7° | 157.7° |
| C11 | C16 | N1 | C9 | 28.7° | 22.5° |
| C11 | C16 | C15 | H12 | 179.6° | 179.9° |
| C16 | C11 | C12 | H13 | 179.3° | 179.8° |
| S | C11 | C16 | C15 | 179.2° | 179.7° |
| S | C11 | C16 | N1 | 2.0° | 0.5° |
| C11 | S | C10 | C9 | 58.4° | 44.6° |
| C11 | S | C10 | H9 | 178.6° | 164.7° |
| C11 | S | C10 | H10 | 61.8° | 75.1° |
| S | C11 | C12 | H13 | 0.3° | 0.3° |
| C15 | C16 | N1 | C8 | 18.5° | 22.1° |
| C15 | C16 | N1 | C9 | 154.1° | 157.6° |
| C16 | N1 | C8 | C9 | 173.1° | 179.7° |
| C16 | N1 | C9 | C10 | 1.3° | 1.3° |
| C16 | N1 | C8 | C7 | 83.4° | 89.8° |
| C16 | N1 | C9 | O3 | 178.8° | 178.9° |
| C16 | N1 | C8 | H7 | 36.7° | 30.3° |
| C16 | N1 | C8 | H8 | 156.6° | 150.3° |
| N1 | C16 | C15 | H12 | 2.3° | 0.3° |
| S | C10 | C9 | N1 | 46.1° | 34.6° |
| S | C10 | C9 | H9 | 120.2° | 120.2° |
| S | C10 | C9 | H10 | 120.3° | 119.5° |
| S | C10 | C9 | O3 | 131.4° | 145.2° |
| S | C10 | H9 | H10 | 119.3° | 120.0° |
| C4 | C5 | C6 | H3 | 120.1° | 120.0° |
| C4 | C5 | C6 | H4 | 120.1° | 120.0° |
| C5 | C4 | C3 | H1 | 120.2° | 120.0° |
| C5 | C4 | C3 | H2 | 120.1° | 120.0° |
| C4 | C5 | C6 | C1 | 59.6° | 60.0° |
| C5 | C4 | C3 | C2 | 56.0° | 60.0° |
| C5 | C4 | H1 | H2 | 119.6° | 120.0° |
| C4 | C5 | H3 | H4 | 119.7° | 120.0° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 60.6° | 60.0° |
| C5 | C4 | C3 | H16 | 176.2° | 180.0° |
| C5 | C4 | C3 | H17 | 64.2° | 60.0° |
| C6 | C5 | C4 | C3 | 59.4° | 60.0° |
| C5 | C6 | C1 | H5 | 120.3° | 120.0° |
| C5 | C6 | C1 | H6 | 120.3° | 120.1° |
| C5 | C6 | C1 | N | 67.2° | 60.0° |
| C5 | C6 | C1 | C2 | 55.3° | 60.0° |
| C5 | C6 | C1 | C | 171.7° | 180.0° |
| C6 | C5 | C4 | H1 | 60.8° | 60.0° |
| C6 | C5 | C4 | H2 | 179.5° | 180.0° |
| C6 | C5 | H3 | H4 | 119.6° | 120.0° |
| C5 | C6 | H5 | H6 | 119.2° | 120.1° |
| C4 | C3 | C2 | H16 | 120.2° | 120.0° |
| C4 | C3 | C2 | H17 | 120.2° | 120.0° |
| C4 | C3 | C2 | C1 | 53.3° | 60.0° |
| C3 | C4 | H1 | H2 | 119.5° | 120.0° |
| C3 | C4 | C5 | H3 | 60.8° | 60.0° |
| C3 | C4 | C5 | H4 | 179.5° | 180.0° |
| C4 | C3 | H16 | H17 | 119.3° | 120.0° |
| C4 | C3 | C2 | H18 | 67.3° | 180.0° |
| C4 | C3 | C2 | H19 | 173.8° | 60.0° |
| C6 | C1 | C2 | C3 | 52.5° | 60.0° |
| C6 | C1 | N | C7 | 76.5° | 180.0° |
| C6 | C1 | N | C2 | 121.7° | 120.0° |
| C6 | C1 | N | C | 120.3° | 120.0° |
| C6 | C1 | C2 | C | 118.0° | 120.0° |
| C6 | C1 | C | O1 | 15.1° | 25.0° |
| C6 | C1 | C | O | 167.2° | 155.0° |
| C1 | C6 | C5 | H3 | 60.5° | 60.0° |
| C1 | C6 | C5 | H4 | 179.8° | 180.0° |
| C1 | C6 | H5 | H6 | 119.2° | 120.0° |
| C6 | C1 | N | H14 | 103.5° | 0.0° |
| C6 | C1 | C2 | H18 | 68.1° | 180.0° |
| C6 | C1 | C2 | H19 | 173.0° | 60.0° |
| C8 | N1 | C9 | C10 | 174.1° | 178.9° |
| N1 | C8 | C7 | H7 | 120.1° | 120.1° |
| N1 | C8 | C7 | H8 | 120.0° | 119.9° |
| C8 | N1 | C9 | O3 | 8.5° | 0.8° |
| N1 | C8 | C7 | N | 149.1° | 180.0° |
| N1 | C8 | C7 | O2 | 28.0° | 0.1° |
| N1 | C8 | H7 | H8 | 119.9° | 120.0° |
| N1 | C9 | C10 | O3 | 177.5° | 179.8° |
| C9 | N1 | C8 | C7 | 89.7° | 89.9° |
| C9 | N1 | C8 | H7 | 150.3° | 150.0° |
| C9 | N1 | C8 | H8 | 30.3° | 30.0° |
| N1 | C9 | C10 | H9 | 166.3° | 154.9° |
| N1 | C9 | C10 | H10 | 74.2° | 84.9° |
| C9 | C10 | H9 | H10 | 119.3° | 120.3° |
| C3 | C2 | C1 | N | 69.1° | 60.0° |
| C3 | C2 | C1 | H18 | 120.5° | 120.0° |
| C3 | C2 | C1 | H19 | 120.5° | 120.0° |
| C3 | C2 | C1 | C | 170.5° | 180.0° |
| C2 | C3 | C4 | H1 | 64.2° | 60.0° |
| C2 | C3 | C4 | H2 | 176.1° | 180.0° |
| C2 | C3 | H16 | H17 | 119.3° | 120.1° |
| C3 | C2 | H18 | H19 | 118.4° | 120.1° |
| C8 | C7 | N | O2 | 177.0° | 179.9° |
| C8 | C7 | N | C1 | 178.2° | 179.9° |
| C7 | C8 | H7 | H8 | 119.8° | 120.0° |
| C8 | C7 | N | H14 | 1.8° | 0.0° |
| O3 | C9 | C10 | H9 | 11.2° | 24.9° |
| O3 | C9 | C10 | H10 | 108.3° | 95.3° |
| C7 | N | C1 | H14 | 180.0° | 180.0° |
| C7 | N | C1 | C2 | 161.8° | 60.0° |
| C7 | N | C1 | C | 43.8° | 60.0° |
| N | C7 | C8 | H7 | 29.0° | 59.9° |
| N | C7 | C8 | H8 | 90.9° | 60.1° |
| O2 | C7 | N | C1 | 4.8° | 0.0° |
| O2 | C7 | C8 | H7 | 148.0° | 120.0° |
| O2 | C7 | C8 | H8 | 92.1° | 120.0° |
| O2 | C7 | N | H14 | 175.2° | 180.0° |
| N | C1 | C2 | C | 120.4° | 120.0° |
| N | C1 | C | O1 | 135.8° | 145.0° |
| N | C1 | C | O | 46.6° | 35.0° |
| N | C1 | C6 | H5 | 53.1° | 60.0° |
| N | C1 | C6 | H6 | 172.5° | 180.0° |
| N | C1 | C2 | H18 | 170.3° | 60.0° |
| N | C1 | C2 | H19 | 51.4° | 180.0° |
| C2 | C1 | C | O1 | 103.4° | 95.0° |
| C2 | C1 | C | O | 74.2° | 85.0° |
| C2 | C1 | C6 | H5 | 175.6° | 180.0° |
| C2 | C1 | C6 | H6 | 65.0° | 60.0° |
| C2 | C1 | N | H14 | 18.2° | 120.0° |
| C1 | C2 | C3 | H16 | 173.5° | 180.0° |
| C1 | C2 | C3 | H17 | 67.0° | 60.0° |
| C1 | C2 | H18 | H19 | 118.4° | 120.0° |
| C1 | C | O1 | O | 177.3° | 180.0° |
| C | C1 | C6 | H5 | 68.0° | 60.0° |
| C | C1 | C6 | H6 | 51.4° | 60.0° |
| C | C1 | N | H14 | 136.2° | 120.0° |
| C1 | C | O | H15 | 177.6° | 180.0° |
| C | C1 | C2 | H18 | 50.0° | 60.0° |
| C | C1 | C2 | H19 | 69.0° | 60.0° |
| O1 | C | O | H15 | 0.0° | 0.0° |
| H1 | C4 | C5 | H3 | 179.1° | 180.0° |
| H1 | C4 | C5 | H4 | 59.3° | 60.0° |
| H1 | C4 | C3 | H16 | 56.1° | 60.0° |
| H1 | C4 | C3 | H17 | 175.6° | 180.0° |
| H2 | C4 | C5 | H3 | 59.4° | 60.0° |
| H2 | C4 | C5 | H4 | 60.4° | 60.0° |
| H2 | C4 | C3 | H16 | 63.6° | 60.0° |
| H2 | C4 | C3 | H17 | 55.9° | 59.9° |
| H3 | C5 | C6 | H5 | 59.8° | 60.0° |
| H3 | C5 | C6 | H6 | 179.3° | 180.0° |
| H4 | C5 | C6 | H5 | 59.9° | 60.0° |
| H4 | C5 | C6 | H6 | 59.5° | 60.0° |
| H11 | C13 | C12 | H13 | 0.6° | 0.0° |
| H16 | C3 | C2 | H18 | 53.0° | 60.0° |
| H16 | C3 | C2 | H19 | 66.0° | 60.0° |
| H17 | C3 | C2 | H18 | 172.5° | 60.0° |
| H17 | C3 | C2 | H19 | 53.6° | 180.0° |
