A1I6I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S | doub | 1.42Å | 1.43Å | |
| N | C | sing | 1.46Å | 1.46Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| N | S | sing | 1.66Å | 1.61Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| S | C2 | sing | 1.81Å | 1.77Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| F2 | C14 | sing | 1.35Å | 1.34Å | |
| C3 | C7 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| F3 | C13 | sing | 1.35Å | 1.35Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| F1 | C15 | sing | 1.35Å | 1.34Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.35Å | 1.34Å | |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C9 | sing | 1.47Å | 1.44Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | O2 | doub | 1.22Å | 1.23Å | |
| C8 | C9 | sing | 1.47Å | 1.49Å | |
| C16 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | F | sing | 1.35Å | 1.35Å | |
| C9 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
| C11 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | N2 | sing | 1.35Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | N | 107.3° | 104.3° |
| O1 | S | O | 119.4° | 121.0° |
| O1 | S | C2 | 108.0° | 110.5° |
| C | N | C1 | 114.0° | 120.0° |
| C | N | S | 115.8° | 120.0° |
| N | C | H17 | 109.5° | 109.5° |
| N | C | H18 | 109.4° | 109.5° |
| N | C | H19 | 109.5° | 109.5° |
| C1 | N | S | 117.3° | 120.0° |
| N | C1 | H1 | 109.5° | 109.4° |
| N | C1 | H2 | 109.4° | 109.4° |
| N | C1 | H3 | 109.4° | 109.4° |
| N | S | O | 107.4° | 104.3° |
| N | S | C2 | 105.5° | 104.4° |
| O | S | C2 | 108.4° | 110.5° |
| S | C2 | C3 | 111.9° | 109.5° |
| S | C2 | H4 | 108.9° | 109.5° |
| S | C2 | H5 | 108.9° | 109.5° |
| C2 | C3 | C4 | 112.8° | 109.5° |
| C2 | C3 | C7 | 108.7° | 109.5° |
| C3 | C2 | H4 | 108.9° | 109.4° |
| C3 | C2 | H5 | 108.9° | 109.5° |
| C2 | C3 | H6 | 108.8° | 109.5° |
| C3 | C4 | C5 | 112.3° | 109.6° |
| C4 | C3 | C7 | 108.8° | 109.3° |
| C4 | C3 | H6 | 108.7° | 109.5° |
| C3 | C4 | H15 | 108.8° | 109.5° |
| C3 | C4 | H16 | 108.7° | 109.5° |
| C4 | C5 | C6 | 111.2° | 109.3° |
| C4 | C5 | H13 | 109.0° | 109.5° |
| C4 | C5 | H14 | 109.0° | 109.5° |
| C5 | C4 | H15 | 108.8° | 109.4° |
| C5 | C4 | H16 | 108.8° | 109.4° |
| F2 | C14 | C13 | 120.9° | 119.9° |
| F2 | C14 | C15 | 119.1° | 119.9° |
| C3 | C7 | N1 | 109.8° | 108.8° |
| C7 | C3 | H6 | 108.9° | 109.5° |
| C3 | C7 | H7 | 109.4° | 109.6° |
| C3 | C7 | H8 | 109.4° | 109.6° |
| C5 | C6 | N1 | 110.5° | 108.8° |
| C5 | C6 | H11 | 109.2° | 109.6° |
| C5 | C6 | H12 | 109.2° | 109.7° |
| C6 | C5 | H13 | 109.0° | 109.5° |
| C6 | C5 | H14 | 109.1° | 109.5° |
| F3 | C13 | C14 | 117.9° | 120.1° |
| F3 | C13 | C12 | 120.5° | 120.2° |
| C13 | C14 | C15 | 120.0° | 120.2° |
| C14 | C13 | C12 | 121.6° | 119.7° |
| C14 | C15 | F1 | 119.7° | 119.7° |
| C14 | C15 | C16 | 119.9° | 120.6° |
| C7 | N1 | C6 | 113.9° | 118.7° |
| C7 | N1 | C8 | 120.7° | 120.6° |
| N1 | C7 | H7 | 109.4° | 109.6° |
| N1 | C7 | H8 | 109.4° | 109.6° |
| C13 | C12 | C9 | 135.6° | 134.0° |
| C13 | C12 | C11 | 117.7° | 120.1° |
| F1 | C15 | C16 | 120.5° | 119.7° |
| C6 | N1 | C8 | 125.5° | 120.6° |
| N1 | C6 | H11 | 109.2° | 109.6° |
| N1 | C6 | H12 | 109.2° | 109.5° |
| N1 | C8 | O2 | 122.2° | 120.0° |
| N1 | C8 | C9 | 118.5° | 120.0° |
| C15 | C16 | C11 | 120.7° | 119.9° |
| C15 | C16 | F | 119.4° | 120.0° |
| C9 | C12 | C11 | 106.7° | 105.9° |
| C12 | C9 | C8 | 128.6° | 126.8° |
| C12 | C9 | C10 | 106.0° | 106.5° |
| C12 | C11 | C16 | 120.1° | 119.4° |
| C12 | C11 | N2 | 108.0° | 107.4° |
| O2 | C8 | C9 | 119.3° | 120.0° |
| C8 | C9 | C10 | 124.9° | 126.7° |
| C11 | C16 | F | 119.8° | 120.0° |
| C16 | C11 | N2 | 131.9° | 133.1° |
| C9 | C10 | N2 | 110.2° | 109.7° |
| C9 | C10 | H9 | 124.9° | 125.1° |
| C11 | N2 | C10 | 108.8° | 110.4° |
| C11 | N2 | H10 | 125.6° | 124.8° |
| N2 | C10 | H9 | 124.9° | 125.1° |
| C10 | N2 | H10 | 125.6° | 124.8° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.6° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.8° |
| H11 | C6 | H12 | 109.4° | 109.6° |
| H13 | C5 | H14 | 109.5° | 109.5° |
| H15 | C4 | H16 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
| H17 | C | H19 | 109.4° | 109.5° |
| H18 | C | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | N | C | 52.5° | 154.0° |
| O1 | S | N | C1 | 168.2° | 26.1° |
| O1 | S | N | O | 129.4° | 127.9° |
| O1 | S | N | C2 | 115.0° | 116.1° |
| O1 | S | O | C2 | 124.2° | 131.5° |
| O1 | S | C2 | C3 | 74.2° | 68.4° |
| O1 | S | C2 | H4 | 46.2° | 51.6° |
| O1 | S | C2 | H5 | 165.4° | 171.6° |
| C | N | C1 | S | 139.9° | 180.0° |
| C | N | S | O | 178.0° | 26.1° |
| C | N | S | C2 | 62.5° | 90.0° |
| C | N | C1 | H1 | 180.0° | 90.1° |
| C | N | C1 | H2 | 60.0° | 150.0° |
| C | N | C1 | H3 | 60.0° | 30.0° |
| N | C | H17 | H18 | 120.0° | 120.0° |
| N | C | H17 | H19 | 120.0° | 120.0° |
| N | C | H18 | H19 | 120.0° | 120.0° |
| C1 | N | S | O | 38.8° | 153.9° |
| C1 | N | S | C2 | 76.7° | 90.0° |
| N | C1 | H1 | H2 | 120.0° | 119.9° |
| N | C1 | H1 | H3 | 120.0° | 120.0° |
| N | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | N | C | H17 | 180.0° | 90.0° |
| C1 | N | C | H18 | 60.0° | 150.0° |
| C1 | N | C | H19 | 60.0° | 30.0° |
| N | S | O | C2 | 113.6° | 111.7° |
| N | S | C2 | C3 | 171.3° | 180.0° |
| S | N | C1 | H1 | 40.0° | 90.0° |
| S | N | C1 | H2 | 79.9° | 30.0° |
| S | N | C1 | H3 | 160.1° | 150.0° |
| N | S | C2 | H4 | 68.3° | 60.0° |
| N | S | C2 | H5 | 50.9° | 60.0° |
| S | N | C | H17 | 39.4° | 90.0° |
| S | N | C | H18 | 159.5° | 30.0° |
| S | N | C | H19 | 80.5° | 150.0° |
| O | S | C2 | C3 | 56.5° | 68.3° |
| O | S | C2 | H4 | 176.9° | 171.7° |
| O | S | C2 | H5 | 63.9° | 51.6° |
| S | C2 | C3 | H4 | 120.4° | 120.0° |
| S | C2 | C3 | H5 | 120.4° | 120.0° |
| S | C2 | C3 | C4 | 77.0° | 175.2° |
| S | C2 | C3 | C7 | 162.3° | 65.0° |
| S | C2 | H4 | H5 | 118.9° | 120.0° |
| S | C2 | C3 | H6 | 43.8° | 55.1° |
| C2 | C3 | C4 | C7 | 120.7° | 119.9° |
| C2 | C3 | C4 | H6 | 120.8° | 120.1° |
| C2 | C3 | C4 | C5 | 175.5° | 178.7° |
| C2 | C3 | C7 | H6 | 118.5° | 120.1° |
| C2 | C3 | C7 | N1 | 178.8° | 174.6° |
| C3 | C2 | H4 | H5 | 118.9° | 120.0° |
| C2 | C3 | C7 | H7 | 61.1° | 54.8° |
| C2 | C3 | C7 | H8 | 58.8° | 65.7° |
| C2 | C3 | C4 | H15 | 64.1° | 58.7° |
| C2 | C3 | C4 | H16 | 55.1° | 61.3° |
| C3 | C4 | C5 | H15 | 120.4° | 120.0° |
| C3 | C4 | C5 | H16 | 120.4° | 120.1° |
| C4 | C3 | C7 | H6 | 118.4° | 120.0° |
| C3 | C4 | C5 | C6 | 51.8° | 61.4° |
| C4 | C3 | C7 | N1 | 58.0° | 54.6° |
| C4 | C3 | C2 | H4 | 43.4° | 64.9° |
| C4 | C3 | C2 | H5 | 162.6° | 55.2° |
| C4 | C3 | C7 | H7 | 62.1° | 65.1° |
| C4 | C3 | C7 | H8 | 178.0° | 174.4° |
| C3 | C4 | C5 | H13 | 68.4° | 178.7° |
| C3 | C4 | C5 | H14 | 172.1° | 58.6° |
| C3 | C4 | H15 | H16 | 118.7° | 120.0° |
| C5 | C4 | C3 | C7 | 54.8° | 61.4° |
| C4 | C5 | C6 | H13 | 120.2° | 119.9° |
| C4 | C5 | C6 | H14 | 120.2° | 120.0° |
| C4 | C5 | C6 | N1 | 51.1° | 54.7° |
| C5 | C4 | C3 | H6 | 63.7° | 58.6° |
| C4 | C5 | C6 | H11 | 171.2° | 65.2° |
| C4 | C5 | C6 | H12 | 69.1° | 174.5° |
| C4 | C5 | H13 | H14 | 119.2° | 120.1° |
| C5 | C4 | H15 | H16 | 118.8° | 119.9° |
| F2 | C14 | C13 | F3 | 1.2° | 0.1° |
| F2 | C14 | C13 | C15 | 177.4° | 179.9° |
| F2 | C14 | C13 | C12 | 178.6° | 180.0° |
| F2 | C14 | C15 | F1 | 2.5° | 0.0° |
| F2 | C14 | C15 | C16 | 177.6° | 180.0° |
| C3 | C7 | N1 | H7 | 120.0° | 119.8° |
| C3 | C7 | N1 | H8 | 120.1° | 119.8° |
| C3 | C7 | N1 | C6 | 61.4° | 53.6° |
| C3 | C7 | N1 | C8 | 117.3° | 126.4° |
| C7 | C3 | C2 | H4 | 77.4° | 55.0° |
| C7 | C3 | C2 | H5 | 41.9° | 175.0° |
| C3 | C7 | H7 | H8 | 119.8° | 120.4° |
| C7 | C3 | C4 | H15 | 175.2° | 178.6° |
| C7 | C3 | C4 | H16 | 65.6° | 58.6° |
| C5 | C6 | N1 | C7 | 57.3° | 53.7° |
| C5 | C6 | N1 | H11 | 120.2° | 119.9° |
| C5 | C6 | N1 | H12 | 120.2° | 119.9° |
| C5 | C6 | N1 | C8 | 121.3° | 126.3° |
| C5 | C6 | H11 | H12 | 119.5° | 120.4° |
| C6 | C5 | H13 | H14 | 119.2° | 120.1° |
| C6 | C5 | C4 | H15 | 172.2° | 178.6° |
| C6 | C5 | C4 | H16 | 68.6° | 58.7° |
| F3 | C13 | C14 | C12 | 179.8° | 180.0° |
| F3 | C13 | C14 | C15 | 178.6° | 180.0° |
| F3 | C13 | C12 | C9 | 1.2° | 0.0° |
| F3 | C13 | C12 | C11 | 178.3° | 180.0° |
| C13 | C14 | C15 | F1 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C12 | C9 | 178.6° | 180.0° |
| C14 | C13 | C12 | C11 | 1.5° | 0.0° |
| C15 | C14 | C13 | C12 | 1.2° | 0.1° |
| C14 | C15 | F1 | C16 | 179.9° | 180.0° |
| C14 | C15 | C16 | C11 | 0.6° | 0.0° |
| C14 | C15 | C16 | F | 179.4° | 180.0° |
| C7 | N1 | C6 | C8 | 178.6° | 180.0° |
| C7 | N1 | C8 | O2 | 6.3° | 5.5° |
| C7 | N1 | C8 | C9 | 173.9° | 174.5° |
| N1 | C7 | C3 | H6 | 60.4° | 65.4° |
| N1 | C7 | H7 | H8 | 119.8° | 120.3° |
| C7 | N1 | C6 | H11 | 177.4° | 66.2° |
| C7 | N1 | C6 | H12 | 62.9° | 173.5° |
| C13 | C12 | C9 | C11 | 177.3° | 180.0° |
| C13 | C12 | C9 | C8 | 8.4° | 0.0° |
| C13 | C12 | C11 | C16 | 0.7° | 0.0° |
| C13 | C12 | C9 | C10 | 179.9° | 179.7° |
| C13 | C12 | C11 | N2 | 177.1° | 179.8° |
| F1 | C15 | C16 | C11 | 179.3° | 180.0° |
| F1 | C15 | C16 | F | 0.5° | 0.0° |
| C6 | N1 | C8 | O2 | 175.2° | 174.5° |
| C6 | N1 | C8 | C9 | 4.6° | 5.5° |
| C6 | N1 | C7 | H7 | 58.6° | 66.2° |
| C6 | N1 | C7 | H8 | 178.5° | 173.4° |
| N1 | C6 | H11 | H12 | 119.5° | 120.3° |
| N1 | C6 | C5 | H13 | 69.2° | 174.6° |
| N1 | C6 | C5 | H14 | 171.3° | 65.3° |
| N1 | C8 | C9 | C12 | 83.9° | 139.6° |
| N1 | C8 | O2 | C9 | 179.8° | 179.9° |
| N1 | C8 | C9 | C10 | 105.9° | 40.8° |
| C8 | N1 | C7 | H7 | 122.7° | 113.8° |
| C8 | N1 | C7 | H8 | 2.8° | 6.6° |
| C8 | N1 | C6 | H11 | 1.2° | 113.8° |
| C8 | N1 | C6 | H12 | 118.5° | 6.5° |
| C15 | C16 | C11 | C12 | 0.3° | 0.1° |
| C15 | C16 | C11 | F | 178.8° | 180.0° |
| C15 | C16 | C11 | N2 | 177.6° | 179.7° |
| C12 | C9 | C8 | O2 | 96.3° | 40.3° |
| C12 | C9 | C8 | C10 | 170.2° | 179.6° |
| C9 | C12 | C11 | C16 | 178.6° | 180.0° |
| C9 | C12 | C11 | N2 | 0.8° | 0.2° |
| C12 | C9 | C10 | N2 | 5.1° | 0.3° |
| C12 | C9 | C10 | H9 | 174.9° | 179.8° |
| C11 | C12 | C9 | C8 | 174.2° | 180.0° |
| C12 | C11 | C16 | N2 | 177.3° | 179.7° |
| C12 | C11 | C16 | F | 179.1° | 179.9° |
| C11 | C12 | C9 | C10 | 2.6° | 0.3° |
| C12 | C11 | N2 | C10 | 3.9° | 0.0° |
| C12 | C11 | N2 | H10 | 176.1° | 179.9° |
| O2 | C8 | C9 | C10 | 73.9° | 139.3° |
| C8 | C9 | C10 | N2 | 177.1° | 180.0° |
| C8 | C9 | C10 | H9 | 2.9° | 0.1° |
| C16 | C11 | N2 | C10 | 178.6° | 179.7° |
| C16 | C11 | N2 | H10 | 1.5° | 0.2° |
| F | C16 | C11 | N2 | 3.6° | 0.3° |
| C9 | C10 | N2 | C11 | 5.7° | 0.2° |
| C9 | C10 | N2 | H9 | 180.0° | 179.9° |
| C9 | C10 | N2 | H10 | 174.2° | 179.9° |
| C11 | N2 | C10 | H10 | 180.0° | 179.9° |
| C11 | N2 | C10 | H9 | 174.2° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H4 | C2 | C3 | H6 | 164.1° | 175.0° |
| H5 | C2 | C3 | H6 | 76.6° | 65.0° |
| H6 | C3 | C7 | H7 | 179.6° | 174.9° |
| H6 | C3 | C7 | H8 | 59.7° | 54.4° |
| H6 | C3 | C4 | H15 | 56.7° | 61.4° |
| H6 | C3 | C4 | H16 | 175.9° | 178.6° |
| H9 | C10 | N2 | H10 | 5.8° | 0.0° |
| H11 | C6 | C5 | H13 | 51.0° | 54.7° |
| H11 | C6 | C5 | H14 | 68.5° | 174.9° |
| H12 | C6 | C5 | H13 | 170.7° | 65.6° |
| H12 | C6 | C5 | H14 | 51.1° | 54.5° |
| H13 | C5 | C4 | H15 | 52.0° | 58.7° |
| H13 | C5 | C4 | H16 | 171.2° | 61.3° |
| H14 | C5 | C4 | H15 | 67.5° | 61.4° |
| H14 | C5 | C4 | H16 | 51.7° | 178.6° |
| H17 | C | H18 | H19 | 120.0° | 120.0° |
