A1I0K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N | sing | 1.39Å | 1.39Å | |
| N | C7 | sing | 1.36Å | 1.36Å | |
| N1 | C7 | doub | 1.29Å | 1.32Å | |
| S | N1 | sing | 1.66Å | 1.59Å | |
| O | S | doub | 1.42Å | 1.44Å | |
| O1 | S | doub | 1.42Å | 1.44Å | |
| C8 | S | sing | 1.76Å | 1.74Å | |
| C6 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N2 | sing | 1.38Å | 1.35Å | |
| N2 | C10 | sing | 1.39Å | 1.41Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C16 | sing | 1.47Å | 1.49Å | |
| C16 | O2 | doub | 1.21Å | 1.23Å | |
| O3 | C16 | sing | 1.35Å | 1.30Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 111.6° | 109.5° |
| C | C1 | C3 | 113.9° | 109.5° |
| C | C1 | H3 | 105.9° | 109.4° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.4° | 109.4° |
| C2 | C1 | C3 | 112.8° | 109.4° |
| C2 | C1 | H3 | 105.9° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.4° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | C3 | C4 | 122.2° | 120.1° |
| C1 | C3 | C9 | 118.7° | 120.0° |
| C3 | C1 | H3 | 106.0° | 109.5° |
| C3 | C4 | C5 | 121.5° | 120.4° |
| C4 | C3 | C9 | 119.1° | 120.0° |
| C3 | C4 | H7 | 119.3° | 119.8° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C4 | C5 | H8 | 120.1° | 120.1° |
| C5 | C4 | H7 | 119.2° | 119.8° |
| C5 | C6 | N | 120.2° | 120.5° |
| C5 | C6 | C8 | 118.5° | 119.4° |
| C6 | C5 | H8 | 120.1° | 120.0° |
| C6 | N | C7 | 123.9° | 124.5° |
| N | C6 | C8 | 121.3° | 120.1° |
| C6 | N | H9 | 118.0° | 117.7° |
| N | C7 | N1 | 124.4° | 125.6° |
| N | C7 | N2 | 115.3° | 117.2° |
| C7 | N | H9 | 118.0° | 117.8° |
| C7 | N1 | S | 125.3° | 120.9° |
| N1 | C7 | N2 | 120.4° | 117.2° |
| N1 | S | O | 106.9° | 106.6° |
| N1 | S | O1 | 110.4° | 106.6° |
| N1 | S | C8 | 105.6° | 105.9° |
| O | S | O1 | 115.3° | 123.5° |
| O | S | C8 | 108.9° | 106.5° |
| O1 | S | C8 | 109.4° | 106.6° |
| S | C8 | C6 | 119.5° | 118.5° |
| S | C8 | C9 | 119.5° | 120.9° |
| C6 | C8 | C9 | 121.0° | 120.6° |
| C8 | C9 | C3 | 120.1° | 119.8° |
| C8 | C9 | H10 | 119.9° | 120.1° |
| C3 | C9 | H10 | 119.9° | 120.1° |
| C7 | N2 | C10 | 130.6° | 120.0° |
| C7 | N2 | H11 | 114.7° | 120.0° |
| N2 | C10 | C11 | 122.8° | 120.0° |
| N2 | C10 | C15 | 117.9° | 119.9° |
| C10 | N2 | H11 | 114.7° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C11 | C10 | C15 | 119.3° | 120.1° |
| C10 | C11 | H12 | 119.9° | 120.0° |
| C11 | C12 | C13 | 120.7° | 119.9° |
| C12 | C11 | H12 | 119.9° | 119.9° |
| C11 | C12 | H13 | 119.6° | 120.1° |
| C12 | C13 | C14 | 118.8° | 119.9° |
| C12 | C13 | C16 | 121.4° | 120.1° |
| C13 | C12 | H13 | 119.7° | 120.1° |
| C13 | C14 | C15 | 120.8° | 119.9° |
| C14 | C13 | C16 | 119.8° | 120.0° |
| C13 | C14 | H14 | 119.6° | 120.1° |
| C14 | C15 | C10 | 120.2° | 120.1° |
| C15 | C14 | H14 | 119.6° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C10 | C15 | H15 | 119.9° | 119.9° |
| C13 | C16 | O2 | 121.2° | 120.0° |
| C13 | C16 | O3 | 115.1° | 120.0° |
| O2 | C16 | O3 | 123.6° | 120.0° |
| C16 | O3 | H16 | 109.5° | 117.0° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H4 | C2 | H6 | 109.5° | 109.6° |
| H5 | C2 | H6 | 109.5° | 109.4° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 129.7° | 120.0° |
| C | C1 | C2 | H3 | 114.8° | 120.0° |
| C | C1 | C3 | H3 | 116.0° | 120.0° |
| C | C1 | C3 | C4 | 19.3° | 60.0° |
| C | C1 | C3 | C9 | 161.1° | 120.3° |
| C | C1 | C2 | H4 | 180.0° | 180.0° |
| C | C1 | C2 | H5 | 60.0° | 60.0° |
| C | C1 | C2 | H6 | 60.0° | 60.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 119.9° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C2 | C1 | C3 | H3 | 115.4° | 120.0° |
| C2 | C1 | C3 | C4 | 109.2° | 59.9° |
| C2 | C1 | C3 | C9 | 70.4° | 119.7° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | H4 | H6 | 120.0° | 120.0° |
| C1 | C2 | H5 | H6 | 120.0° | 119.9° |
| C2 | C1 | C | H1 | 180.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C2 | C1 | C | H | 60.0° | 180.0° |
| C1 | C3 | C4 | C9 | 179.6° | 179.7° |
| C1 | C3 | C4 | C5 | 180.0° | 180.0° |
| C1 | C3 | C9 | C8 | 179.7° | 180.0° |
| C3 | C1 | C2 | H4 | 50.3° | 60.1° |
| C3 | C1 | C2 | H5 | 69.7° | 179.9° |
| C3 | C1 | C2 | H6 | 170.3° | 60.0° |
| C1 | C3 | C9 | H10 | 0.3° | 0.1° |
| C1 | C3 | C4 | H7 | 0.0° | 0.0° |
| C3 | C1 | C | H1 | 50.9° | 60.0° |
| C3 | C1 | C | H2 | 170.9° | 179.9° |
| C3 | C1 | C | H | 69.1° | 60.0° |
| C3 | C4 | C5 | H7 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C9 | C8 | 0.1° | 0.3° |
| C4 | C3 | C1 | H3 | 135.4° | 180.0° |
| C4 | C3 | C9 | H10 | 179.9° | 179.7° |
| C3 | C4 | C5 | H8 | 179.8° | 179.9° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | N | 180.0° | 179.9° |
| C4 | C5 | C6 | C8 | 0.3° | 0.4° |
| C5 | C4 | C3 | C9 | 0.4° | 0.4° |
| C5 | C6 | N | C8 | 179.7° | 179.7° |
| C5 | C6 | N | C7 | 179.8° | 161.0° |
| C5 | C6 | C8 | S | 179.0° | 179.6° |
| C5 | C6 | C8 | C9 | 0.6° | 0.4° |
| C5 | C6 | N | H9 | 0.2° | 19.1° |
| C6 | C5 | C4 | H7 | 179.8° | 179.9° |
| C6 | N | C7 | H9 | 180.0° | 179.9° |
| C6 | N | C7 | N1 | 0.6° | 19.9° |
| N | C6 | C8 | S | 1.2° | 0.1° |
| N | C6 | C8 | C9 | 179.7° | 179.9° |
| C6 | N | C7 | N2 | 179.8° | 160.1° |
| N | C6 | C5 | H8 | 0.0° | 0.1° |
| N | C7 | N1 | N2 | 179.3° | 180.0° |
| N | C7 | N1 | S | 2.5° | 0.5° |
| C7 | N | C6 | C8 | 0.0° | 18.7° |
| N | C7 | N2 | C10 | 177.9° | 174.4° |
| N | C7 | N2 | H11 | 2.1° | 5.7° |
| C7 | N1 | S | O | 112.7° | 127.7° |
| C7 | N1 | S | O1 | 121.2° | 98.8° |
| C7 | N1 | S | C8 | 3.1° | 14.5° |
| N1 | C7 | N2 | C10 | 2.8° | 5.6° |
| N1 | C7 | N2 | H11 | 177.2° | 174.3° |
| N1 | C7 | N | H9 | 179.4° | 160.0° |
| N1 | S | O | O1 | 123.1° | 123.7° |
| N1 | S | O | C8 | 113.6° | 112.8° |
| N1 | S | O1 | C8 | 115.7° | 112.8° |
| N1 | S | C8 | C6 | 2.5° | 14.3° |
| N1 | S | C8 | C9 | 179.1° | 165.7° |
| S | N1 | C7 | N2 | 178.3° | 179.6° |
| O | S | O1 | C8 | 123.0° | 123.5° |
| O | S | C8 | C6 | 112.0° | 127.5° |
| O | S | C8 | C9 | 66.5° | 52.5° |
| O1 | S | C8 | C6 | 121.2° | 99.0° |
| O1 | S | C8 | C9 | 60.3° | 81.0° |
| S | C8 | C6 | C9 | 178.4° | 180.0° |
| S | C8 | C9 | C3 | 178.8° | 179.9° |
| S | C8 | C9 | H10 | 1.2° | 0.1° |
| C6 | C8 | C9 | C3 | 0.4° | 0.1° |
| C6 | C8 | C9 | H10 | 179.6° | 179.9° |
| C8 | C6 | N | H9 | 179.9° | 161.2° |
| C8 | C6 | C5 | H8 | 179.7° | 179.7° |
| C8 | C9 | C3 | H10 | 180.0° | 179.9° |
| C9 | C3 | C1 | H3 | 45.1° | 0.3° |
| C9 | C3 | C4 | H7 | 179.6° | 179.7° |
| C7 | N2 | C10 | H11 | 180.0° | 179.9° |
| C7 | N2 | C10 | C11 | 36.6° | 145.1° |
| C7 | N2 | C10 | C15 | 143.6° | 35.2° |
| N2 | C7 | N | H9 | 0.1° | 20.0° |
| N2 | C10 | C11 | C15 | 179.8° | 179.7° |
| N2 | C10 | C11 | C12 | 179.9° | 179.7° |
| N2 | C10 | C15 | C14 | 179.8° | 179.7° |
| N2 | C10 | C11 | H12 | 0.1° | 0.3° |
| N2 | C10 | C15 | H15 | 0.2° | 0.2° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.1° |
| C11 | C10 | C15 | C14 | 0.0° | 0.0° |
| C10 | C11 | C12 | H13 | 179.8° | 179.9° |
| C11 | C10 | C15 | H15 | 180.0° | 179.9° |
| C11 | C10 | N2 | H11 | 143.4° | 34.8° |
| C11 | C12 | C13 | H13 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C12 | C11 | C10 | C15 | 0.3° | 0.0° |
| C11 | C12 | C13 | C16 | 179.6° | 179.9° |
| C12 | C13 | C14 | C16 | 179.4° | 179.9° |
| C12 | C13 | C14 | C15 | 0.6° | 0.1° |
| C12 | C13 | C16 | O2 | 160.6° | 0.0° |
| C12 | C13 | C16 | O3 | 19.5° | 179.9° |
| C13 | C12 | C11 | H12 | 179.8° | 179.9° |
| C12 | C13 | C14 | H14 | 179.4° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.5° | 0.1° |
| C14 | C13 | C16 | O2 | 20.0° | 180.0° |
| C14 | C13 | C16 | O3 | 159.9° | 0.0° |
| C14 | C13 | C12 | H13 | 179.8° | 180.0° |
| C13 | C14 | C15 | H15 | 179.5° | 180.0° |
| C14 | C15 | C10 | H15 | 180.0° | 179.9° |
| C15 | C14 | C13 | C16 | 180.0° | 180.0° |
| C15 | C10 | C11 | H12 | 179.6° | 180.0° |
| C10 | C15 | C14 | H14 | 179.5° | 180.0° |
| C15 | C10 | N2 | H11 | 36.4° | 144.9° |
| C13 | C16 | O2 | O3 | 179.9° | 180.0° |
| C16 | C13 | C12 | H13 | 0.4° | 0.1° |
| C16 | C13 | C14 | H14 | 0.0° | 0.0° |
| C13 | C16 | O3 | H16 | 179.9° | 180.0° |
| O2 | C16 | O3 | H16 | 0.0° | 0.0° |
| H3 | C1 | C2 | H4 | 65.2° | 60.0° |
| H3 | C1 | C2 | H5 | 174.8° | 60.0° |
| H3 | C1 | C2 | H6 | 54.8° | 179.9° |
| H3 | C1 | C | H1 | 65.2° | 180.0° |
| H3 | C1 | C | H2 | 54.8° | 60.0° |
| H3 | C1 | C | H | 174.8° | 60.1° |
| H4 | C2 | H5 | H6 | 120.0° | 120.1° |
| H12 | C11 | C12 | H13 | 0.3° | 0.1° |
| H14 | C14 | C15 | H15 | 0.5° | 0.1° |
| H8 | C5 | C4 | H7 | 0.2° | 0.0° |
| H1 | C | H2 | H | 120.0° | 120.0° |
