A1IK2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C3 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.48Å | 1.45Å | |
| O4 | C17 | doub | 1.21Å | 1.23Å | |
| C8 | N1 | sing | 1.31Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.35Å | Aromatic |
| O5 | N3 | sing | 1.42Å | 1.38Å | |
| N1 | C10 | doub | 1.30Å | 1.34Å | Aromatic |
| C9 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| C17 | N3 | sing | 1.35Å | 1.31Å | |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C10 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.41Å | |
| O2 | C11 | doub | 1.22Å | 1.24Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C11 | N2 | sing | 1.35Å | 1.35Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| N2 | O3 | sing | 1.42Å | 1.41Å | |
| O3 | C12 | sing | 1.43Å | 1.44Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| O5 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O1 | C3 | 117.8° | 117.0° |
| O1 | C7 | H4 | 109.5° | 109.5° |
| O1 | C7 | H5 | 109.5° | 109.5° |
| O1 | C7 | H6 | 109.5° | 109.5° |
| O1 | C3 | C4 | 121.1° | 119.9° |
| O1 | C3 | C2 | 118.5° | 119.9° |
| C4 | C3 | C2 | 120.4° | 120.2° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| C3 | C4 | H2 | 120.2° | 119.9° |
| C3 | C2 | C1 | 119.7° | 120.0° |
| C3 | C2 | H12 | 120.2° | 120.0° |
| C4 | C5 | C6 | 120.3° | 119.9° |
| C5 | C4 | H2 | 120.1° | 120.0° |
| C4 | C5 | H3 | 119.8° | 120.1° |
| C2 | C1 | C6 | 120.3° | 120.0° |
| C2 | C1 | H11 | 119.9° | 120.0° |
| C1 | C2 | H12 | 120.2° | 120.0° |
| C5 | C6 | C1 | 119.6° | 119.9° |
| C5 | C6 | C8 | 121.0° | 120.0° |
| C6 | C5 | H3 | 119.9° | 120.1° |
| C1 | C6 | C8 | 119.4° | 120.1° |
| C6 | C1 | H11 | 119.8° | 120.0° |
| C6 | C8 | N1 | 113.7° | 122.5° |
| C6 | C8 | C9 | 128.3° | 122.4° |
| O4 | C17 | N3 | 122.5° | 120.0° |
| O4 | C17 | C16 | 123.4° | 120.0° |
| N1 | C8 | C9 | 118.0° | 115.1° |
| C8 | N1 | C10 | 111.7° | 116.0° |
| C8 | C9 | S1 | 106.9° | 109.0° |
| C8 | C9 | H13 | 126.6° | 125.5° |
| O5 | N3 | C17 | 120.7° | 119.9° |
| O5 | N3 | H1 | 119.7° | 120.0° |
| N3 | O5 | H21 | 109.5° | 114.0° |
| N1 | C10 | S1 | 110.3° | 109.4° |
| N1 | C10 | C11 | 121.9° | 125.3° |
| C9 | S1 | C10 | 92.0° | 90.5° |
| S1 | C9 | H13 | 126.6° | 125.5° |
| N3 | C17 | C16 | 114.1° | 120.0° |
| C17 | N3 | H1 | 119.6° | 120.1° |
| C17 | C16 | C15 | 107.7° | 109.5° |
| C17 | C16 | H19 | 109.9° | 109.5° |
| C17 | C16 | H20 | 109.9° | 109.5° |
| S1 | C10 | C11 | 127.7° | 125.3° |
| C10 | C11 | O2 | 118.9° | 120.0° |
| C10 | C11 | N2 | 119.1° | 120.0° |
| O2 | C11 | N2 | 122.0° | 120.1° |
| C16 | C15 | C14 | 114.8° | 109.5° |
| C16 | C15 | H9 | 108.1° | 109.5° |
| C16 | C15 | H10 | 108.1° | 109.4° |
| C15 | C16 | H19 | 109.9° | 109.5° |
| C15 | C16 | H20 | 109.9° | 109.4° |
| C15 | C14 | C13 | 108.2° | 109.5° |
| C14 | C15 | H9 | 108.1° | 109.5° |
| C14 | C15 | H10 | 108.1° | 109.5° |
| C15 | C14 | H17 | 109.8° | 109.5° |
| C15 | C14 | H18 | 109.8° | 109.5° |
| C11 | N2 | O3 | 119.5° | 120.0° |
| C11 | N2 | H14 | 120.2° | 120.0° |
| C14 | C13 | C12 | 115.4° | 109.5° |
| C14 | C13 | H7 | 108.0° | 109.4° |
| C14 | C13 | H8 | 108.0° | 109.4° |
| C13 | C14 | H17 | 109.8° | 109.5° |
| C13 | C14 | H18 | 109.8° | 109.4° |
| C13 | C12 | O3 | 111.5° | 109.5° |
| C12 | C13 | H7 | 108.0° | 109.4° |
| C12 | C13 | H8 | 107.9° | 109.5° |
| C13 | C12 | H15 | 108.9° | 109.5° |
| C13 | C12 | H16 | 108.9° | 109.4° |
| N2 | O3 | C12 | 111.1° | 114.0° |
| O3 | N2 | H14 | 120.2° | 120.0° |
| O3 | C12 | H15 | 109.0° | 109.5° |
| O3 | C12 | H16 | 109.0° | 109.4° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H6 | 109.4° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.4° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.4° |
| H19 | C16 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | O1 | C3 | C4 | 30.9° | 180.0° |
| C7 | O1 | C3 | C2 | 149.8° | 0.5° |
| O1 | C7 | H4 | H5 | 120.0° | 120.0° |
| O1 | C7 | H4 | H6 | 120.0° | 120.0° |
| O1 | C7 | H5 | H6 | 120.0° | 120.0° |
| O1 | C3 | C4 | C2 | 179.3° | 179.5° |
| O1 | C3 | C4 | C5 | 179.4° | 180.0° |
| O1 | C3 | C2 | C1 | 179.8° | 180.0° |
| O1 | C3 | C4 | H2 | 0.6° | 0.3° |
| C3 | O1 | C7 | H4 | 180.0° | 180.0° |
| C3 | O1 | C7 | H5 | 60.0° | 60.0° |
| C3 | O1 | C7 | H6 | 60.0° | 60.0° |
| O1 | C3 | C2 | H12 | 0.3° | 0.2° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 0.9° | 0.5° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | H3 | 179.7° | 179.8° |
| C4 | C3 | C2 | H12 | 179.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C3 | C2 | C1 | H12 | 180.0° | 179.7° |
| C3 | C2 | C1 | C6 | 1.4° | 0.3° |
| C2 | C3 | C4 | H2 | 179.9° | 179.8° |
| C3 | C2 | C1 | H11 | 178.6° | 179.8° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | C8 | 178.1° | 180.0° |
| C2 | C1 | C6 | C5 | 1.0° | 0.0° |
| C2 | C1 | C6 | H11 | 180.0° | 179.9° |
| C2 | C1 | C6 | C8 | 178.9° | 180.0° |
| C5 | C6 | C1 | C8 | 178.0° | 180.0° |
| C5 | C6 | C8 | N1 | 175.7° | 0.0° |
| C5 | C6 | C8 | C9 | 6.5° | 180.0° |
| C6 | C5 | C4 | H2 | 179.7° | 179.9° |
| C5 | C6 | C1 | H11 | 179.0° | 179.9° |
| C1 | C6 | C8 | N1 | 6.4° | 180.0° |
| C1 | C6 | C8 | C9 | 171.4° | 0.0° |
| C1 | C6 | C5 | H3 | 179.9° | 180.0° |
| C6 | C1 | C2 | H12 | 178.6° | 180.0° |
| C6 | C8 | N1 | C9 | 178.0° | 180.0° |
| C6 | C8 | N1 | C10 | 179.4° | 180.0° |
| C6 | C8 | C9 | S1 | 171.8° | 180.0° |
| C8 | C6 | C5 | H3 | 1.9° | 0.0° |
| C8 | C6 | C1 | H11 | 1.1° | 0.1° |
| C6 | C8 | C9 | H13 | 8.2° | 0.1° |
| O4 | C17 | N3 | O5 | 16.8° | 0.1° |
| O4 | C17 | N3 | C16 | 179.9° | 179.9° |
| O4 | C17 | C16 | C15 | 80.3° | 0.0° |
| O4 | C17 | N3 | H1 | 163.2° | 180.0° |
| O4 | C17 | C16 | H19 | 39.4° | 120.0° |
| O4 | C17 | C16 | H20 | 160.0° | 120.0° |
| N1 | C8 | C9 | S1 | 5.9° | 0.0° |
| C8 | N1 | C10 | S1 | 7.9° | 0.0° |
| C8 | N1 | C10 | C11 | 169.5° | 179.9° |
| N1 | C8 | C9 | H13 | 174.1° | 179.9° |
| C9 | C8 | N1 | C10 | 1.3° | 0.0° |
| C8 | C9 | S1 | H13 | 180.0° | 179.9° |
| C8 | C9 | S1 | C10 | 8.5° | 0.0° |
| O5 | N3 | C17 | H1 | 180.0° | 179.9° |
| O5 | N3 | C17 | C16 | 163.3° | 180.0° |
| N1 | C10 | S1 | C9 | 9.7° | 0.0° |
| N1 | C10 | S1 | C11 | 177.2° | 179.9° |
| N1 | C10 | C11 | O2 | 16.2° | 0.1° |
| N1 | C10 | C11 | N2 | 165.2° | 180.0° |
| C9 | S1 | C10 | C11 | 167.6° | 179.9° |
| N3 | C17 | C16 | C15 | 99.8° | 180.0° |
| N3 | C17 | C16 | H19 | 140.5° | 60.0° |
| N3 | C17 | C16 | H20 | 20.0° | 60.0° |
| C17 | N3 | O5 | H21 | 7.8° | 180.0° |
| C17 | C16 | C15 | H19 | 119.7° | 120.0° |
| C17 | C16 | C15 | H20 | 119.7° | 120.0° |
| C17 | C16 | C15 | C14 | 140.8° | 180.0° |
| C16 | C17 | N3 | H1 | 16.7° | 0.1° |
| C17 | C16 | C15 | H9 | 20.0° | 60.0° |
| C17 | C16 | C15 | H10 | 98.4° | 60.0° |
| C17 | C16 | H19 | H20 | 120.8° | 120.0° |
| S1 | C10 | C11 | O2 | 160.7° | 180.0° |
| S1 | C10 | C11 | N2 | 17.9° | 0.1° |
| C10 | S1 | C9 | H13 | 171.5° | 179.9° |
| C10 | C11 | O2 | N2 | 178.6° | 179.9° |
| C10 | C11 | N2 | O3 | 175.9° | 180.0° |
| C10 | C11 | N2 | H14 | 4.1° | 0.0° |
| O2 | C11 | N2 | O3 | 2.7° | 0.0° |
| O2 | C11 | N2 | H14 | 177.3° | 179.9° |
| C16 | C15 | C14 | H9 | 120.8° | 120.1° |
| C16 | C15 | C14 | H10 | 120.8° | 120.0° |
| C16 | C15 | C14 | C13 | 158.8° | 180.0° |
| C16 | C15 | H9 | H10 | 117.6° | 120.0° |
| C16 | C15 | C14 | H17 | 39.0° | 59.9° |
| C16 | C15 | C14 | H18 | 81.4° | 60.0° |
| C15 | C16 | H19 | H20 | 120.8° | 120.0° |
| C15 | C14 | C13 | H17 | 119.8° | 120.1° |
| C15 | C14 | C13 | H18 | 119.8° | 120.0° |
| C15 | C14 | C13 | C12 | 151.0° | 180.0° |
| C15 | C14 | C13 | H7 | 88.2° | 60.0° |
| C15 | C14 | C13 | H8 | 30.1° | 60.0° |
| C14 | C15 | H9 | H10 | 117.6° | 120.0° |
| C15 | C14 | H17 | H18 | 120.6° | 120.0° |
| C14 | C15 | C16 | H19 | 99.5° | 59.9° |
| C14 | C15 | C16 | H20 | 21.1° | 60.0° |
| C11 | N2 | O3 | H14 | 180.0° | 180.0° |
| C11 | N2 | O3 | C12 | 111.6° | 180.0° |
| C14 | C13 | C12 | H7 | 120.8° | 120.0° |
| C14 | C13 | C12 | H8 | 120.8° | 120.0° |
| C14 | C13 | C12 | O3 | 180.0° | 180.0° |
| C14 | C13 | H7 | H8 | 117.3° | 120.0° |
| C13 | C14 | C15 | H9 | 80.4° | 59.9° |
| C13 | C14 | C15 | H10 | 38.0° | 60.0° |
| C14 | C13 | C12 | H15 | 59.7° | 60.0° |
| C14 | C13 | C12 | H16 | 59.6° | 60.0° |
| C13 | C14 | H17 | H18 | 120.6° | 120.0° |
| C13 | C12 | O3 | N2 | 89.2° | 180.0° |
| C13 | C12 | O3 | H15 | 120.3° | 120.0° |
| C13 | C12 | O3 | H16 | 120.3° | 119.9° |
| C12 | C13 | H7 | H8 | 117.3° | 120.0° |
| C13 | C12 | H15 | H16 | 119.0° | 120.0° |
| C12 | C13 | C14 | H17 | 31.2° | 60.0° |
| C12 | C13 | C14 | H18 | 89.2° | 60.0° |
| N2 | O3 | C12 | H15 | 31.1° | 60.0° |
| N2 | O3 | C12 | H16 | 150.5° | 60.1° |
| O3 | C12 | C13 | H7 | 59.1° | 60.1° |
| O3 | C12 | C13 | H8 | 59.2° | 60.0° |
| C12 | O3 | N2 | H14 | 68.4° | 0.1° |
| O3 | C12 | H15 | H16 | 119.1° | 120.0° |
| H1 | N3 | O5 | H21 | 172.2° | 0.1° |
| H2 | C4 | C5 | H3 | 0.3° | 0.1° |
| H4 | C7 | H5 | H6 | 119.9° | 120.0° |
| H7 | C13 | C12 | H15 | 179.5° | 59.9° |
| H7 | C13 | C12 | H16 | 61.2° | 180.0° |
| H7 | C13 | C14 | H17 | 152.0° | 179.9° |
| H7 | C13 | C14 | H18 | 31.6° | 60.0° |
| H8 | C13 | C12 | H15 | 61.1° | 180.0° |
| H8 | C13 | C12 | H16 | 179.5° | 60.0° |
| H8 | C13 | C14 | H17 | 89.6° | 60.1° |
| H8 | C13 | C14 | H18 | 149.9° | 180.0° |
| H9 | C15 | C14 | H17 | 159.8° | 180.0° |
| H9 | C15 | C14 | H18 | 39.4° | 60.0° |
| H9 | C15 | C16 | H19 | 139.8° | 180.0° |
| H9 | C15 | C16 | H20 | 99.7° | 60.1° |
| H10 | C15 | C14 | H17 | 81.8° | 60.0° |
| H10 | C15 | C14 | H18 | 157.8° | 180.0° |
| H10 | C15 | C16 | H19 | 21.3° | 60.1° |
| H10 | C15 | C16 | H20 | 141.9° | 180.0° |
| H11 | C1 | C2 | H12 | 1.4° | 0.1° |
