A1IHC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | O3 | sing | 1.43Å | 1.44Å | |
| O3 | C20 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.55Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | sing | 1.55Å | 1.58Å | |
| C20 | C19 | doub | 1.38Å | 1.36Å | Aromatic |
| C20 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| O2 | C6 | sing | 1.43Å | 1.48Å | |
| O2 | C7 | sing | 1.36Å | 1.38Å | |
| C19 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C3 | sing | 1.35Å | 1.35Å | |
| N1 | C22 | sing | 1.47Å | 1.47Å | |
| C6 | C22 | sing | 1.54Å | 1.53Å | |
| C3 | O1 | doub | 1.21Å | 1.24Å | |
| C7 | C8 | doub | 1.37Å | 1.37Å | Aromatic |
| C18 | N4 | doub | 1.34Å | 1.38Å | Aromatic |
| C18 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| N4 | C17 | sing | 1.31Å | 1.31Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.44Å | Aromatic |
| C17 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C10 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | N2 | sing | 1.38Å | 1.38Å | |
| N2 | C11 | sing | 1.40Å | 1.42Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | CL1 | sing | 1.74Å | 1.73Å | |
| C15 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | F1 | sing | 1.35Å | 1.35Å | |
| 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 | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | O3 | C20 | 117.8° | 117.0° |
| O3 | C21 | H18 | 109.5° | 109.5° |
| O3 | C21 | H19 | 109.5° | 109.5° |
| O3 | C21 | H20 | 109.5° | 109.5° |
| O3 | C20 | C19 | 124.4° | 119.6° |
| O3 | C20 | C7 | 114.9° | 119.7° |
| C1 | C2 | C3 | 112.5° | 109.4° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C1 | C2 | H13 | 108.7° | 109.5° |
| C1 | C2 | H14 | 108.7° | 109.5° |
| C2 | C3 | N1 | 120.2° | 120.0° |
| C2 | C3 | O1 | 120.4° | 120.0° |
| C3 | C2 | H13 | 108.7° | 109.5° |
| C3 | C2 | H14 | 108.7° | 109.5° |
| C5 | C4 | N1 | 106.4° | 104.8° |
| C4 | C5 | C6 | 105.5° | 101.6° |
| C5 | C4 | H1 | 110.2° | 110.4° |
| C5 | C4 | H2 | 110.2° | 110.4° |
| C4 | C5 | H3 | 110.5° | 111.0° |
| C4 | C5 | H4 | 110.5° | 111.0° |
| C4 | N1 | C3 | 127.5° | 125.6° |
| C4 | N1 | C22 | 111.2° | 108.7° |
| N1 | C4 | H1 | 110.3° | 110.3° |
| N1 | C4 | H2 | 110.2° | 110.4° |
| C5 | C6 | O2 | 121.0° | 110.7° |
| C5 | C6 | C22 | 104.8° | 103.0° |
| C6 | C5 | H3 | 110.5° | 111.0° |
| C6 | C5 | H4 | 110.5° | 111.0° |
| C5 | C6 | H5 | 101.3° | 110.7° |
| C19 | C20 | C7 | 120.6° | 120.7° |
| C20 | C19 | C18 | 120.2° | 119.6° |
| C20 | C19 | H17 | 119.9° | 120.3° |
| C20 | C7 | O2 | 113.7° | 119.6° |
| C20 | C7 | C8 | 120.4° | 120.8° |
| C6 | O2 | C7 | 127.1° | 117.0° |
| O2 | C6 | C22 | 122.1° | 110.7° |
| O2 | C6 | H5 | 102.1° | 110.8° |
| O2 | C7 | C8 | 125.9° | 119.6° |
| C19 | C18 | N4 | 118.2° | 121.9° |
| C19 | C18 | C9 | 119.5° | 119.4° |
| C18 | C19 | H17 | 119.9° | 120.2° |
| C3 | N1 | C22 | 121.2° | 125.7° |
| N1 | C3 | O1 | 119.3° | 119.9° |
| N1 | C22 | C6 | 103.7° | 107.3° |
| N1 | C22 | H21 | 110.9° | 109.9° |
| N1 | C22 | H22 | 110.9° | 109.9° |
| C22 | C6 | H5 | 101.7° | 110.7° |
| C6 | C22 | H21 | 110.9° | 109.9° |
| C6 | C22 | H22 | 110.9° | 109.9° |
| C7 | C8 | C9 | 120.1° | 119.7° |
| C7 | C8 | H6 | 120.0° | 120.2° |
| N4 | C18 | C9 | 122.3° | 118.7° |
| C18 | N4 | C17 | 114.7° | 120.5° |
| C18 | C9 | C8 | 119.1° | 119.9° |
| C18 | C9 | C10 | 116.2° | 118.2° |
| C8 | C9 | C10 | 124.6° | 122.0° |
| C9 | C8 | H6 | 119.9° | 120.1° |
| N4 | C17 | N3 | 128.5° | 123.0° |
| N4 | C17 | H16 | 115.8° | 118.5° |
| C9 | C10 | N3 | 120.2° | 118.2° |
| C9 | C10 | N2 | 120.1° | 120.9° |
| C17 | N3 | C10 | 117.8° | 121.5° |
| N3 | C17 | H16 | 115.7° | 118.6° |
| N3 | C10 | N2 | 119.3° | 120.9° |
| C10 | N2 | C11 | 124.4° | 120.0° |
| C10 | N2 | H9 | 117.8° | 120.0° |
| N2 | C11 | C16 | 118.5° | 120.0° |
| N2 | C11 | C12 | 122.3° | 120.1° |
| C11 | N2 | H9 | 117.8° | 120.0° |
| C16 | C11 | C12 | 119.1° | 119.9° |
| C11 | C16 | C15 | 119.6° | 120.0° |
| C11 | C16 | H15 | 120.2° | 120.0° |
| C11 | C12 | C13 | 120.6° | 119.9° |
| C11 | C12 | H7 | 119.7° | 120.0° |
| C16 | C15 | CL1 | 120.7° | 120.0° |
| C16 | C15 | C14 | 119.9° | 120.0° |
| C15 | C16 | H15 | 120.2° | 120.0° |
| C12 | C13 | C14 | 118.7° | 120.1° |
| C13 | C12 | H7 | 119.7° | 120.0° |
| C12 | C13 | H8 | 120.6° | 119.9° |
| CL1 | C15 | C14 | 119.4° | 120.0° |
| C15 | C14 | C13 | 122.0° | 120.1° |
| C15 | C14 | F1 | 117.4° | 119.9° |
| C13 | C14 | F1 | 120.5° | 120.0° |
| C14 | C13 | H8 | 120.6° | 120.0° |
| H1 | C4 | H2 | 109.5° | 110.4° |
| H3 | C5 | H4 | 109.4° | 111.0° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H18 | C21 | H19 | 109.5° | 109.4° |
| H18 | C21 | H20 | 109.5° | 109.4° |
| H19 | C21 | H20 | 109.4° | 109.5° |
| H21 | C22 | H22 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | O3 | C20 | C19 | 9.1° | 0.0° |
| C21 | O3 | C20 | C7 | 167.2° | 179.4° |
| O3 | C21 | H18 | H19 | 120.0° | 120.0° |
| O3 | C21 | H18 | H20 | 120.0° | 120.1° |
| O3 | C21 | H19 | H20 | 120.0° | 120.1° |
| O3 | C20 | C19 | C7 | 176.1° | 179.4° |
| O3 | C20 | C7 | O2 | 2.0° | 0.3° |
| O3 | C20 | C19 | C18 | 179.9° | 180.0° |
| O3 | C20 | C7 | C8 | 179.1° | 180.0° |
| O3 | C20 | C19 | H17 | 0.1° | 0.4° |
| C20 | O3 | C21 | H18 | 180.0° | 180.0° |
| C20 | O3 | C21 | H19 | 60.0° | 60.0° |
| C20 | O3 | C21 | H20 | 60.0° | 60.0° |
| C1 | C2 | C3 | H13 | 120.5° | 120.0° |
| C1 | C2 | C3 | H14 | 120.5° | 120.0° |
| C1 | C2 | C3 | N1 | 157.3° | 180.0° |
| C1 | C2 | C3 | O1 | 23.7° | 0.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | H13 | H14 | 118.6° | 120.0° |
| C2 | C3 | N1 | C4 | 7.6° | 0.0° |
| C2 | C3 | N1 | O1 | 179.0° | 180.0° |
| C2 | C3 | N1 | C22 | 174.4° | 180.0° |
| C3 | C2 | C1 | H10 | 180.0° | 60.0° |
| C3 | C2 | C1 | H11 | 60.0° | 60.0° |
| C3 | C2 | C1 | H12 | 60.0° | 180.0° |
| C3 | C2 | H13 | H14 | 118.6° | 120.0° |
| C5 | C4 | N1 | H1 | 119.5° | 118.8° |
| C5 | C4 | N1 | H2 | 119.5° | 118.9° |
| C4 | C5 | C6 | H3 | 119.4° | 118.0° |
| C4 | C5 | C6 | H4 | 119.4° | 118.0° |
| C4 | C5 | C6 | O2 | 121.3° | 153.9° |
| C5 | C4 | N1 | C3 | 168.8° | 155.8° |
| C5 | C4 | N1 | C22 | 13.1° | 24.1° |
| C4 | C5 | C6 | C22 | 21.6° | 35.5° |
| C5 | C4 | H1 | H2 | 121.4° | 122.4° |
| C4 | C5 | H3 | H4 | 121.9° | 123.9° |
| C4 | C5 | C6 | H5 | 127.1° | 82.9° |
| N1 | C4 | C5 | C6 | 5.9° | 37.0° |
| C4 | N1 | C3 | C22 | 178.0° | 179.9° |
| C4 | N1 | C22 | C6 | 26.7° | 1.0° |
| C4 | N1 | C3 | O1 | 171.3° | 179.9° |
| N1 | C4 | H1 | H2 | 121.4° | 122.3° |
| N1 | C4 | C5 | H3 | 125.3° | 81.0° |
| N1 | C4 | C5 | H4 | 113.5° | 155.1° |
| C4 | N1 | C22 | H21 | 92.3° | 120.5° |
| C4 | N1 | C22 | H22 | 145.8° | 118.4° |
| C5 | C6 | O2 | C22 | 136.6° | 113.5° |
| C5 | C6 | O2 | H5 | 111.2° | 123.2° |
| C5 | C6 | O2 | C7 | 175.0° | 83.4° |
| C5 | C6 | C22 | N1 | 28.9° | 22.2° |
| C5 | C6 | C22 | H5 | 105.1° | 118.4° |
| C6 | C5 | C4 | H1 | 125.4° | 81.8° |
| C6 | C5 | C4 | H2 | 113.6° | 155.8° |
| C6 | C5 | H3 | H4 | 121.8° | 124.0° |
| C5 | C6 | C22 | H21 | 90.2° | 97.2° |
| C5 | C6 | C22 | H22 | 147.9° | 141.6° |
| C19 | C20 | C7 | O2 | 178.4° | 179.7° |
| C20 | C19 | C18 | H17 | 180.0° | 179.7° |
| C19 | C20 | C7 | C8 | 2.7° | 0.6° |
| C20 | C19 | C18 | N4 | 176.7° | 179.7° |
| C20 | C19 | C18 | C9 | 2.1° | 0.3° |
| C20 | C7 | O2 | C6 | 169.8° | 176.5° |
| C20 | C7 | O2 | C8 | 178.8° | 179.7° |
| C7 | C20 | C19 | C18 | 3.8° | 0.6° |
| C20 | C7 | C8 | C9 | 0.1° | 0.3° |
| C20 | C7 | C8 | H6 | 179.9° | 179.7° |
| C7 | C20 | C19 | H17 | 176.2° | 179.7° |
| O2 | C6 | C22 | N1 | 113.6° | 140.6° |
| O2 | C6 | C22 | H5 | 112.4° | 123.2° |
| C6 | O2 | C7 | C8 | 9.0° | 3.8° |
| O2 | C6 | C5 | H3 | 1.9° | 35.9° |
| O2 | C6 | C5 | H4 | 119.3° | 88.1° |
| O2 | C6 | C22 | H21 | 127.3° | 21.1° |
| O2 | C6 | C22 | H22 | 5.5° | 100.0° |
| C7 | O2 | C6 | C22 | 48.4° | 163.1° |
| O2 | C7 | C8 | C9 | 178.6° | 180.0° |
| C7 | O2 | C6 | H5 | 63.8° | 39.9° |
| O2 | C7 | C8 | H6 | 1.4° | 0.0° |
| C19 | C18 | N4 | C9 | 178.8° | 180.0° |
| C19 | C18 | C9 | C8 | 0.7° | 0.0° |
| C19 | C18 | N4 | C17 | 177.4° | 180.0° |
| C19 | C18 | C9 | C10 | 179.3° | 180.0° |
| C3 | N1 | C22 | C6 | 155.0° | 178.9° |
| C3 | N1 | C4 | H1 | 71.7° | 85.3° |
| C3 | N1 | C4 | H2 | 49.3° | 37.0° |
| N1 | C3 | C2 | H13 | 36.9° | 60.0° |
| N1 | C3 | C2 | H14 | 82.2° | 60.0° |
| C3 | N1 | C22 | H21 | 85.9° | 59.5° |
| C3 | N1 | C22 | H22 | 35.9° | 61.7° |
| N1 | C22 | C6 | H21 | 119.1° | 119.4° |
| N1 | C22 | C6 | H22 | 119.1° | 119.4° |
| C22 | N1 | C3 | O1 | 6.6° | 0.0° |
| C22 | N1 | C4 | H1 | 106.5° | 94.7° |
| C22 | N1 | C4 | H2 | 132.5° | 143.0° |
| N1 | C22 | C6 | H5 | 134.0° | 96.2° |
| N1 | C22 | H21 | H22 | 122.7° | 121.1° |
| C22 | C6 | C5 | H3 | 141.0° | 82.5° |
| C22 | C6 | C5 | H4 | 97.8° | 153.5° |
| C6 | C22 | H21 | H22 | 122.7° | 121.1° |
| O1 | C3 | C2 | H13 | 144.2° | 120.0° |
| O1 | C3 | C2 | H14 | 96.7° | 120.0° |
| C7 | C8 | C9 | C18 | 1.7° | 0.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 179.7° | 180.0° |
| N4 | C18 | C9 | C8 | 179.5° | 180.0° |
| N4 | C18 | C9 | C10 | 1.9° | 0.0° |
| C18 | N4 | C17 | N3 | 2.5° | 0.0° |
| C18 | N4 | C17 | H16 | 177.5° | 180.0° |
| N4 | C18 | C19 | H17 | 3.2° | 0.0° |
| C18 | C9 | C8 | C10 | 178.5° | 180.0° |
| C9 | C18 | N4 | C17 | 1.4° | 0.0° |
| C18 | C9 | C10 | N3 | 4.6° | 0.0° |
| C18 | C9 | C10 | N2 | 176.7° | 180.0° |
| C18 | C9 | C8 | H6 | 178.3° | 180.0° |
| C9 | C18 | C19 | H17 | 177.9° | 180.0° |
| C8 | C9 | C10 | N3 | 176.8° | 180.0° |
| C8 | C9 | C10 | N2 | 4.7° | 0.0° |
| N4 | C17 | N3 | H16 | 180.0° | 180.0° |
| N4 | C17 | N3 | C10 | 0.2° | 0.0° |
| C9 | C10 | N3 | C17 | 3.9° | 0.0° |
| C9 | C10 | N3 | N2 | 172.2° | 180.0° |
| C9 | C10 | N2 | C11 | 167.0° | 174.1° |
| C10 | C9 | C8 | H6 | 0.3° | 0.0° |
| C9 | C10 | N2 | H9 | 13.0° | 6.0° |
| C17 | N3 | C10 | N2 | 176.1° | 180.0° |
| N3 | C10 | N2 | C11 | 20.8° | 5.9° |
| N3 | C10 | N2 | H9 | 159.2° | 174.0° |
| C10 | N3 | C17 | H16 | 179.8° | 180.0° |
| C10 | N2 | C11 | H9 | 180.0° | 179.9° |
| C10 | N2 | C11 | C16 | 46.2° | 31.9° |
| C10 | N2 | C11 | C12 | 136.8° | 147.9° |
| N2 | C11 | C16 | C12 | 177.1° | 179.8° |
| N2 | C11 | C16 | C15 | 179.4° | 179.9° |
| N2 | C11 | C12 | C13 | 178.6° | 180.0° |
| N2 | C11 | C12 | H7 | 1.3° | 0.3° |
| N2 | C11 | C16 | H15 | 0.6° | 0.2° |
| C11 | C16 | C15 | H15 | 180.0° | 179.7° |
| C16 | C11 | C12 | C13 | 4.4° | 0.2° |
| C11 | C16 | C15 | CL1 | 179.4° | 180.0° |
| C11 | C16 | C15 | C14 | 0.3° | 0.0° |
| C16 | C11 | C12 | H7 | 175.6° | 179.9° |
| C16 | C11 | N2 | H9 | 133.8° | 148.2° |
| C12 | C11 | C16 | C15 | 2.3° | 0.3° |
| C11 | C12 | C13 | H7 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 4.3° | 0.1° |
| C11 | C12 | C13 | H8 | 175.7° | 180.0° |
| C12 | C11 | N2 | H9 | 43.2° | 32.0° |
| C12 | C11 | C16 | H15 | 177.7° | 180.0° |
| C16 | C15 | CL1 | C14 | 179.6° | 179.9° |
| C16 | C15 | C14 | C13 | 0.2° | 0.3° |
| C16 | C15 | C14 | F1 | 178.9° | 179.9° |
| C12 | C13 | C14 | C15 | 2.2° | 0.3° |
| C12 | C13 | C14 | H8 | 180.0° | 179.9° |
| C12 | C13 | C14 | F1 | 179.1° | 179.9° |
| CL1 | C15 | C14 | C13 | 179.4° | 179.7° |
| CL1 | C15 | C14 | F1 | 0.7° | 0.0° |
| CL1 | C15 | C16 | H15 | 0.6° | 0.3° |
| C15 | C14 | C13 | F1 | 178.7° | 179.6° |
| C15 | C14 | C13 | H8 | 177.8° | 179.8° |
| C14 | C15 | C16 | H15 | 179.8° | 179.7° |
| C14 | C13 | C12 | H7 | 175.7° | 179.7° |
| F1 | C14 | C13 | H8 | 0.9° | 0.1° |
| H1 | C4 | C5 | H3 | 115.2° | 160.2° |
| H1 | C4 | C5 | H4 | 6.1° | 36.3° |
| H2 | C4 | C5 | H3 | 5.8° | 37.8° |
| H2 | C4 | C5 | H4 | 127.0° | 86.1° |
| H3 | C5 | C6 | H5 | 113.6° | 159.1° |
| H4 | C5 | C6 | H5 | 7.7° | 35.1° |
| H5 | C6 | C22 | H21 | 14.9° | 144.4° |
| H5 | C6 | C22 | H22 | 106.9° | 23.2° |
| H7 | C12 | C13 | H8 | 4.3° | 0.3° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H10 | C1 | C2 | H13 | 59.6° | NaN° |
| H10 | C1 | C2 | H14 | 59.5° | 60.0° |
| H11 | C1 | C2 | H13 | 60.5° | 60.0° |
| H11 | C1 | C2 | H14 | 179.6° | 180.0° |
| H12 | C1 | C2 | H13 | 179.5° | 60.0° |
| H12 | C1 | C2 | H14 | 60.4° | 60.0° |
| H18 | C21 | H19 | H20 | 120.0° | 119.9° |
