A1IMK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.51Å | 1.55Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| C | O1 | doub | 1.21Å | 1.21Å | |
| C | O | sing | 1.34Å | 1.30Å | |
| N | C7 | sing | 1.35Å | 1.34Å | |
| C7 | O2 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | N1 | sing | 1.39Å | 1.43Å | |
| C16 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C9 | sing | 1.33Å | 1.38Å | |
| C9 | O3 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.50Å | 1.51Å | |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | S | sing | 1.76Å | 1.75Å | |
| C10 | S | sing | 1.82Å | 1.76Å | |
| 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 | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| O | H16 | sing | 0.97Å | 0.95Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 110.4° | 109.5° |
| C4 | C3 | C2 | 111.1° | 109.4° |
| C3 | C4 | H1 | 109.2° | 109.5° |
| C3 | C4 | H2 | 109.2° | 109.5° |
| C4 | C3 | H17 | 109.1° | 109.5° |
| C4 | C3 | H18 | 109.0° | 109.5° |
| C4 | C5 | C6 | 110.8° | 109.5° |
| C5 | C4 | H1 | 109.2° | 109.4° |
| C5 | C4 | H2 | 109.2° | 109.5° |
| C4 | C5 | H3 | 109.1° | 109.5° |
| C4 | C5 | H4 | 109.1° | 109.5° |
| C3 | C2 | C1 | 112.9° | 109.5° |
| C2 | C3 | H17 | 109.1° | 109.4° |
| C2 | C3 | H18 | 109.1° | 109.5° |
| C3 | C2 | H19 | 108.6° | 109.4° |
| C3 | C2 | H20 | 108.6° | 109.5° |
| C2 | C1 | C6 | 110.4° | 109.5° |
| C2 | C1 | C | 107.0° | 109.5° |
| C2 | C1 | N | 110.4° | 109.5° |
| C1 | C2 | H19 | 108.6° | 109.5° |
| C1 | C2 | H20 | 108.6° | 109.5° |
| C5 | C6 | C1 | 113.0° | 109.5° |
| C6 | C5 | H3 | 109.2° | 109.4° |
| C6 | C5 | H4 | 109.1° | 109.5° |
| C5 | C6 | H5 | 108.6° | 109.4° |
| C5 | C6 | H6 | 108.6° | 109.5° |
| C6 | C1 | C | 107.8° | 109.5° |
| C6 | C1 | N | 110.0° | 109.4° |
| C1 | C6 | H5 | 108.6° | 109.5° |
| C1 | C6 | H6 | 108.6° | 109.5° |
| C | C1 | N | 111.1° | 109.5° |
| C1 | C | O1 | 122.8° | 120.0° |
| C1 | C | O | 114.3° | 120.0° |
| C1 | N | C7 | 122.7° | 120.0° |
| C1 | N | H15 | 118.7° | 120.0° |
| O1 | C | O | 122.8° | 120.0° |
| C | O | H16 | 109.5° | 117.0° |
| N | C7 | O2 | 122.0° | 120.0° |
| N | C7 | C8 | 117.9° | 120.0° |
| C7 | N | H15 | 118.6° | 120.0° |
| O2 | C7 | C8 | 120.0° | 120.0° |
| C7 | C8 | N1 | 103.6° | 109.4° |
| C7 | C8 | H7 | 110.9° | 109.5° |
| C7 | C8 | H8 | 110.9° | 109.5° |
| C15 | C14 | C13 | 120.3° | 120.4° |
| C14 | C15 | C16 | 120.5° | 120.3° |
| C14 | C15 | H12 | 119.7° | 119.9° |
| C15 | C14 | H13 | 119.9° | 119.8° |
| C14 | C13 | C12 | 120.3° | 119.9° |
| C14 | C13 | H11 | 119.8° | 120.1° |
| C13 | C14 | H13 | 119.8° | 119.8° |
| C15 | C16 | N1 | 120.8° | 119.4° |
| C15 | C16 | C11 | 118.4° | 119.0° |
| C16 | C15 | H12 | 119.7° | 119.9° |
| C8 | N1 | C16 | 118.9° | 117.0° |
| C8 | N1 | C9 | 116.9° | 117.1° |
| N1 | C8 | H7 | 110.9° | 109.5° |
| N1 | C8 | H8 | 110.9° | 109.4° |
| C13 | C12 | C11 | 119.7° | 120.0° |
| C12 | C13 | H11 | 119.8° | 120.0° |
| C13 | C12 | H14 | 120.1° | 120.1° |
| N1 | C16 | C11 | 120.8° | 121.5° |
| C16 | N1 | C9 | 124.2° | 125.9° |
| C16 | C11 | C12 | 120.6° | 120.4° |
| C16 | C11 | S | 121.2° | 119.5° |
| N1 | C9 | O3 | 122.3° | 118.3° |
| N1 | C9 | C10 | 117.3° | 123.5° |
| O3 | C9 | C10 | 120.3° | 118.2° |
| C9 | C10 | S | 112.2° | 108.9° |
| C9 | C10 | H9 | 108.8° | 109.3° |
| C9 | C10 | H10 | 108.8° | 109.9° |
| C12 | C11 | S | 117.9° | 120.2° |
| C11 | C12 | H14 | 120.2° | 119.9° |
| C11 | S | C10 | 94.9° | 102.0° |
| S | C10 | H9 | 108.8° | 109.5° |
| S | C10 | H10 | 108.8° | 109.6° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.4° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.6° |
| H17 | C3 | H18 | 109.5° | 109.5° |
| H19 | C2 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H1 | 120.1° | 120.0° |
| C3 | C4 | C5 | H2 | 120.1° | 120.0° |
| C4 | C3 | C2 | H17 | 120.3° | 120.0° |
| C4 | C3 | C2 | H18 | 120.2° | 120.0° |
| C4 | C3 | C2 | C1 | 54.6° | 60.0° |
| C3 | C4 | C5 | C6 | 58.4° | 60.0° |
| C3 | C4 | H1 | H2 | 119.6° | 120.0° |
| C3 | C4 | C5 | H3 | 61.8° | 59.9° |
| C3 | C4 | C5 | H4 | 178.6° | 180.0° |
| C4 | C3 | H17 | H18 | 119.2° | 120.0° |
| C4 | C3 | C2 | H19 | 65.9° | 180.0° |
| C4 | C3 | C2 | H20 | 175.1° | 60.0° |
| C5 | C4 | C3 | C2 | 57.9° | 60.0° |
| C4 | C5 | C6 | H3 | 120.2° | 120.0° |
| C4 | C5 | C6 | H4 | 120.2° | 120.1° |
| C4 | C5 | C6 | C1 | 55.8° | 60.0° |
| C5 | C4 | H1 | H2 | 119.6° | 120.0° |
| C4 | C5 | H3 | H4 | 119.4° | 120.1° |
| C4 | C5 | C6 | H5 | 176.3° | 180.0° |
| C4 | C5 | C6 | H6 | 64.7° | 60.1° |
| C5 | C4 | C3 | H17 | 178.2° | 180.0° |
| C5 | C4 | C3 | H18 | 62.3° | 60.0° |
| C3 | C2 | C1 | H19 | 120.5° | 120.0° |
| C3 | C2 | C1 | H20 | 120.5° | 120.0° |
| C3 | C2 | C1 | C6 | 50.4° | 60.0° |
| C3 | C2 | C1 | C | 167.4° | 180.0° |
| C3 | C2 | C1 | N | 71.5° | 60.0° |
| C2 | C3 | C4 | H1 | 178.0° | 60.0° |
| C2 | C3 | C4 | H2 | 62.2° | 180.0° |
| C2 | C3 | H17 | H18 | 119.3° | 120.0° |
| C3 | C2 | H19 | H20 | 118.4° | 120.0° |
| C2 | C1 | C6 | C5 | 51.1° | 60.0° |
| C2 | C1 | C6 | C | 116.6° | 120.0° |
| C2 | C1 | C6 | N | 122.1° | 120.0° |
| C2 | C1 | C | N | 120.6° | 120.0° |
| C2 | C1 | C | O1 | 107.3° | 94.9° |
| C2 | C1 | C | O | 71.1° | 85.0° |
| C2 | C1 | N | C7 | 162.3° | 60.0° |
| C2 | C1 | C6 | H5 | 171.6° | 179.9° |
| C2 | C1 | C6 | H6 | 69.5° | 60.0° |
| C2 | C1 | N | H15 | 17.7° | 120.0° |
| C1 | C2 | C3 | H17 | 174.9° | 180.0° |
| C1 | C2 | C3 | H18 | 65.6° | 60.0° |
| C1 | C2 | H19 | H20 | 118.4° | 120.0° |
| C5 | C6 | C1 | H5 | 120.5° | 120.0° |
| C5 | C6 | C1 | H6 | 120.5° | 120.0° |
| C5 | C6 | C1 | C | 167.6° | 180.0° |
| C5 | C6 | C1 | N | 71.1° | 60.0° |
| C6 | C5 | C4 | H1 | 178.6° | 60.0° |
| C6 | C5 | C4 | H2 | 61.7° | 180.0° |
| C6 | C5 | H3 | H4 | 119.4° | 120.0° |
| C5 | C6 | H5 | H6 | 118.4° | 120.0° |
| C6 | C1 | C | N | 120.6° | 120.0° |
| C6 | C1 | C | O1 | 11.5° | 25.1° |
| C6 | C1 | C | O | 170.2° | 155.0° |
| C6 | C1 | N | C7 | 75.6° | 180.0° |
| C1 | C6 | C5 | H3 | 64.4° | 60.0° |
| C1 | C6 | C5 | H4 | 176.0° | 180.0° |
| C1 | C6 | H5 | H6 | 118.4° | 120.0° |
| C6 | C1 | N | H15 | 104.5° | 0.0° |
| C6 | C1 | C2 | H19 | 70.1° | 180.0° |
| C6 | C1 | C2 | H20 | 170.9° | 60.0° |
| C1 | C | O1 | O | 178.2° | 179.9° |
| C | C1 | N | C7 | 43.8° | 60.1° |
| C | C1 | C6 | H5 | 71.9° | 60.0° |
| C | C1 | C6 | H6 | 47.1° | 60.0° |
| C | C1 | N | H15 | 136.2° | 120.0° |
| C1 | C | O | H16 | 178.3° | 180.0° |
| C | C1 | C2 | H19 | 46.9° | 60.0° |
| C | C1 | C2 | H20 | 72.1° | 60.0° |
| N | C1 | C | O1 | 132.1° | 145.0° |
| N | C1 | C | O | 49.6° | 35.1° |
| C1 | N | C7 | H15 | 180.0° | 180.0° |
| C1 | N | C7 | O2 | 3.5° | 0.1° |
| C1 | N | C7 | C8 | 177.2° | 180.0° |
| N | C1 | C6 | H5 | 49.4° | 60.0° |
| N | C1 | C6 | H6 | 168.4° | 180.0° |
| N | C1 | C2 | H19 | 168.0° | 60.0° |
| N | C1 | C2 | H20 | 49.0° | 180.0° |
| O1 | C | O | H16 | 0.0° | 0.1° |
| N | C7 | O2 | C8 | 179.3° | 179.9° |
| N | C7 | C8 | N1 | 148.8° | 180.0° |
| N | C7 | C8 | H7 | 92.1° | 60.0° |
| N | C7 | C8 | H8 | 29.7° | 60.1° |
| O2 | C7 | C8 | N1 | 30.5° | 0.1° |
| O2 | C7 | C8 | H7 | 88.6° | 120.0° |
| O2 | C7 | C8 | H8 | 149.6° | 120.0° |
| O2 | C7 | N | H15 | 176.5° | 180.0° |
| C7 | C8 | N1 | H7 | 119.1° | 120.0° |
| C7 | C8 | N1 | H8 | 119.1° | 120.0° |
| C7 | C8 | N1 | C16 | 83.6° | 90.3° |
| C7 | C8 | N1 | C9 | 96.6° | 90.0° |
| C7 | C8 | H7 | H8 | 122.7° | 120.0° |
| C8 | C7 | N | H15 | 2.8° | 0.0° |
| C15 | C14 | C13 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | H12 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 2.2° | 0.1° |
| C14 | C15 | C16 | N1 | 173.3° | 179.8° |
| C14 | C15 | C16 | C11 | 3.6° | 0.1° |
| C15 | C14 | C13 | H11 | 177.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C13 | C12 | H11 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 1.1° | 0.1° |
| C13 | C14 | C15 | H12 | 179.8° | 180.0° |
| C14 | C13 | C12 | H14 | 178.9° | 180.0° |
| C15 | C16 | N1 | C8 | 12.4° | 22.2° |
| C15 | C16 | N1 | C11 | 176.7° | 179.8° |
| C15 | C16 | N1 | C9 | 167.8° | 158.1° |
| C15 | C16 | C11 | C12 | 4.6° | 0.0° |
| C15 | C16 | C11 | S | 169.5° | 179.4° |
| C16 | C15 | C14 | H13 | 179.8° | 179.9° |
| C8 | N1 | C16 | C9 | 179.8° | 179.7° |
| C8 | N1 | C16 | C11 | 170.9° | 157.6° |
| C8 | N1 | C9 | O3 | 9.6° | 0.9° |
| C8 | N1 | C9 | C10 | 169.9° | 179.2° |
| N1 | C8 | H7 | H8 | 122.7° | 120.0° |
| C13 | C12 | C11 | C16 | 2.3° | 0.1° |
| C13 | C12 | C11 | H14 | 180.0° | 179.8° |
| C13 | C12 | C11 | S | 172.0° | 179.5° |
| C12 | C13 | C14 | H13 | 177.8° | 179.9° |
| C16 | N1 | C9 | O3 | 170.2° | 179.4° |
| C16 | N1 | C9 | C10 | 10.4° | 0.5° |
| N1 | C16 | C11 | C12 | 172.2° | 179.8° |
| N1 | C16 | C11 | S | 13.7° | 0.8° |
| C16 | N1 | C8 | H7 | 157.3° | 29.8° |
| C16 | N1 | C8 | H8 | 35.5° | 149.8° |
| N1 | C16 | C15 | H12 | 6.7° | 0.2° |
| C11 | C16 | N1 | C9 | 8.9° | 22.1° |
| C16 | C11 | C12 | S | 174.3° | 179.5° |
| C16 | C11 | S | C10 | 42.8° | 30.1° |
| C11 | C16 | C15 | H12 | 176.5° | 180.0° |
| C16 | C11 | C12 | H14 | 177.7° | 179.9° |
| N1 | C9 | O3 | C10 | 179.5° | 180.0° |
| N1 | C9 | C10 | S | 48.8° | 35.0° |
| C9 | N1 | C8 | H7 | 22.4° | 150.0° |
| C9 | N1 | C8 | H8 | 144.3° | 30.0° |
| N1 | C9 | C10 | H9 | 71.6° | 84.7° |
| N1 | C9 | C10 | H10 | 169.2° | 155.1° |
| O3 | C9 | C10 | S | 131.8° | 145.1° |
| O3 | C9 | C10 | H9 | 107.8° | 95.3° |
| O3 | C9 | C10 | H10 | 11.3° | 25.0° |
| C9 | C10 | S | C11 | 57.8° | 44.4° |
| C9 | C10 | S | H9 | 120.4° | 119.5° |
| C9 | C10 | S | H10 | 120.4° | 120.3° |
| C9 | C10 | H9 | H10 | 118.7° | 120.5° |
| C12 | C11 | S | C10 | 143.0° | 149.4° |
| C11 | C12 | C13 | H11 | 178.8° | 180.0° |
| C11 | S | C10 | H9 | 62.6° | 75.1° |
| C11 | S | C10 | H10 | 178.2° | 164.7° |
| S | C11 | C12 | H14 | 8.0° | 0.6° |
| S | C10 | H9 | H10 | 118.8° | 120.2° |
| H1 | C4 | C5 | H3 | 58.3° | 180.0° |
| H1 | C4 | C5 | H4 | 61.2° | 60.0° |
| H1 | C4 | C3 | H17 | 61.7° | 60.0° |
| H1 | C4 | C3 | H18 | 57.8° | 180.0° |
| H2 | C4 | C5 | H3 | 178.0° | 60.1° |
| H2 | C4 | C5 | H4 | 58.5° | 60.0° |
| H2 | C4 | C3 | H17 | 58.0° | 60.0° |
| H2 | C4 | C3 | H18 | 177.5° | 60.0° |
| H3 | C5 | C6 | H5 | 56.1° | 60.0° |
| H3 | C5 | C6 | H6 | 175.1° | 180.0° |
| H4 | C5 | C6 | H5 | 63.5° | 60.0° |
| H4 | C5 | C6 | H6 | 55.5° | 60.0° |
| H11 | C13 | C14 | H13 | 2.2° | 0.0° |
| H11 | C13 | C12 | H14 | 1.1° | 0.2° |
| H12 | C15 | C14 | H13 | 0.2° | 0.1° |
| H17 | C3 | C2 | H19 | 54.4° | 60.0° |
| H17 | C3 | C2 | H20 | 64.6° | 60.0° |
| H18 | C3 | C2 | H19 | 173.9° | 60.0° |
| H18 | C3 | C2 | H20 | 54.9° | 180.0° |
