A1AHJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C14 | sing | 1.53Å | 1.55Å | |
| C17 | C14 | sing | 1.53Å | 1.55Å | |
| C14 | C16 | sing | 1.53Å | 1.55Å | |
| C14 | C13 | sing | 1.53Å | 1.56Å | |
| C13 | C12 | sing | 1.53Å | 1.56Å | |
| C12 | N04 | sing | 1.47Å | 1.16Å | |
| N04 | C10 | sing | 1.49Å | 1.31Å | |
| N04 | C09 | sing | 1.49Å | 1.57Å | |
| C10 | C07 | sing | 1.54Å | 1.57Å | |
| C09 | C06 | sing | 1.54Å | 1.34Å | |
| C07 | C06 | sing | 1.54Å | 1.50Å | |
| C07 | C08 | sing | 1.53Å | 1.50Å | |
| C06 | C08 | sing | 1.53Å | 1.49Å | |
| C08 | C11 | sing | 1.53Å | 1.55Å | |
| CL2 | C23 | sing | 1.74Å | 1.77Å | |
| O03 | C15 | doub | 1.22Å | 1.17Å | |
| C20 | C23 | doub | 1.38Å | 1.52Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.52Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.51Å | Aromatic |
| C15 | C19 | sing | 1.48Å | 1.52Å | |
| C15 | N05 | sing | 1.35Å | 1.46Å | |
| C11 | N05 | sing | 1.46Å | 1.46Å | |
| C19 | C21 | doub | 1.40Å | 1.53Å | Aromatic |
| C24 | C22 | doub | 1.38Å | 1.52Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.53Å | Aromatic |
| C22 | CL1 | sing | 1.74Å | 1.77Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| N05 | H27 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C14 | C17 | 109.8° | 109.4° |
| C18 | C14 | C16 | 109.2° | 109.5° |
| C18 | C14 | C13 | 107.6° | 109.5° |
| C14 | C18 | H23 | 109.5° | 109.5° |
| C14 | C18 | H24 | 109.5° | 109.4° |
| C14 | C18 | H25 | 109.5° | 109.5° |
| C17 | C14 | C16 | 108.9° | 109.5° |
| C17 | C14 | C13 | 110.1° | 109.5° |
| C14 | C17 | H5 | 109.5° | 109.5° |
| C14 | C17 | H6 | 109.5° | 109.5° |
| C14 | C17 | H7 | 109.4° | 109.5° |
| C16 | C14 | C13 | 111.3° | 109.5° |
| C14 | C16 | H20 | 109.5° | 109.4° |
| C14 | C16 | H21 | 109.4° | 109.5° |
| C14 | C16 | H22 | 109.5° | 109.5° |
| C14 | C13 | C12 | 110.5° | 109.5° |
| C14 | C13 | H3 | 109.2° | 109.5° |
| C14 | C13 | H4 | 109.2° | 109.4° |
| C13 | C12 | N04 | 111.8° | 109.4° |
| C12 | C13 | H3 | 109.2° | 109.5° |
| C12 | C13 | H4 | 109.2° | 109.5° |
| C13 | C12 | H18 | 108.9° | 109.4° |
| C13 | C12 | H19 | 108.9° | 109.5° |
| C12 | N04 | C10 | 114.1° | 111.0° |
| C12 | N04 | C09 | 104.9° | 111.0° |
| N04 | C12 | H18 | 108.9° | 109.4° |
| N04 | C12 | H19 | 108.9° | 109.5° |
| C10 | N04 | C09 | 108.4° | 104.2° |
| N04 | C10 | C07 | 107.5° | 104.6° |
| N04 | C10 | H1 | 109.9° | 110.4° |
| N04 | C10 | H2 | 110.0° | 110.5° |
| N04 | C09 | C06 | 107.6° | 104.6° |
| N04 | C09 | H14 | 109.9° | 110.4° |
| N04 | C09 | H15 | 110.0° | 110.5° |
| C10 | C07 | C06 | 105.0° | 105.1° |
| C10 | C07 | C08 | 136.0° | 118.1° |
| C07 | C10 | H1 | 110.0° | 110.5° |
| C07 | C10 | H2 | 110.0° | 110.4° |
| C10 | C07 | H12 | 111.5° | 117.6° |
| C09 | C06 | C07 | 107.9° | 105.1° |
| C09 | C06 | C08 | 147.8° | 118.2° |
| C09 | C06 | H11 | 106.9° | 118.2° |
| C06 | C09 | H14 | 109.9° | 110.4° |
| C06 | C09 | H15 | 109.9° | 110.4° |
| C06 | C07 | C08 | 59.6° | 59.7° |
| C07 | C06 | C08 | 60.4° | 59.7° |
| C07 | C06 | H11 | 105.1° | 121.7° |
| C06 | C07 | H12 | 112.5° | 121.8° |
| C07 | C08 | C06 | 60.0° | 60.6° |
| C07 | C08 | C11 | 122.4° | 117.5° |
| C08 | C07 | H12 | 112.5° | 120.2° |
| C07 | C08 | H13 | 117.2° | 117.5° |
| C06 | C08 | C11 | 110.2° | 117.5° |
| C08 | C06 | H11 | 105.2° | 119.5° |
| C06 | C08 | H13 | 117.4° | 117.4° |
| C08 | C11 | N05 | 99.6° | 109.5° |
| C11 | C08 | H13 | 116.3° | 115.4° |
| C08 | C11 | H16 | 111.9° | 109.4° |
| C08 | C11 | H17 | 111.9° | 109.4° |
| CL2 | C23 | C20 | 121.7° | 120.0° |
| CL2 | C23 | C24 | 118.7° | 119.9° |
| O03 | C15 | C19 | 119.7° | 120.0° |
| O03 | C15 | N05 | 121.4° | 120.0° |
| C23 | C20 | C19 | 120.2° | 119.9° |
| C20 | C23 | C24 | 119.6° | 120.1° |
| C23 | C20 | H8 | 119.9° | 120.1° |
| C20 | C19 | C15 | 114.1° | 120.1° |
| C20 | C19 | C21 | 121.0° | 119.7° |
| C19 | C20 | H8 | 119.9° | 120.0° |
| C23 | C24 | C22 | 120.5° | 120.3° |
| C23 | C24 | H10 | 119.8° | 119.9° |
| C19 | C15 | N05 | 118.9° | 120.0° |
| C15 | C19 | C21 | 124.9° | 120.2° |
| C15 | N05 | C11 | 120.9° | 120.0° |
| C15 | N05 | H27 | 119.6° | 120.0° |
| N05 | C11 | H16 | 111.9° | 109.5° |
| N05 | C11 | H17 | 111.9° | 109.5° |
| C11 | N05 | H27 | 119.6° | 120.0° |
| C19 | C21 | C22 | 118.0° | 119.9° |
| C19 | C21 | H9 | 121.0° | 120.1° |
| C24 | C22 | C21 | 120.8° | 120.1° |
| C24 | C22 | CL1 | 115.9° | 120.0° |
| C22 | C24 | H10 | 119.8° | 119.8° |
| C21 | C22 | CL1 | 123.3° | 119.9° |
| C22 | C21 | H9 | 121.1° | 120.1° |
| H1 | C10 | H2 | 109.5° | 110.3° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H5 | C17 | H7 | 109.5° | 109.4° |
| H6 | C17 | H7 | 109.5° | 109.4° |
| H14 | C09 | H15 | 109.5° | 110.4° |
| H16 | C11 | H17 | 109.5° | 109.4° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.4° | 109.4° |
| H20 | C16 | H22 | 109.5° | 109.5° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.4° | 109.5° |
| H23 | C18 | H25 | 109.5° | 109.5° |
| H24 | C18 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C14 | C17 | C16 | 119.5° | 120.0° |
| C18 | C14 | C17 | C13 | 118.2° | 120.0° |
| C18 | C14 | C16 | C13 | 118.5° | 120.0° |
| C18 | C14 | C13 | C12 | 164.3° | 59.9° |
| C18 | C14 | C13 | H3 | 75.6° | 179.9° |
| C18 | C14 | C13 | H4 | 44.1° | 60.0° |
| C18 | C14 | C17 | H5 | 180.0° | 60.0° |
| C18 | C14 | C17 | H6 | 60.0° | 60.0° |
| C18 | C14 | C17 | H7 | 60.0° | 180.0° |
| C18 | C14 | C16 | H20 | 180.0° | 180.0° |
| C18 | C14 | C16 | H21 | 60.0° | 60.1° |
| C18 | C14 | C16 | H22 | 60.0° | 60.0° |
| C14 | C18 | H23 | H24 | 120.0° | 120.0° |
| C14 | C18 | H23 | H25 | 120.0° | 120.1° |
| C14 | C18 | H24 | H25 | 120.0° | 120.0° |
| C17 | C14 | C16 | C13 | 121.6° | 120.0° |
| C17 | C14 | C13 | C12 | 76.1° | 60.0° |
| C17 | C14 | C13 | H3 | 44.0° | 60.0° |
| C17 | C14 | C13 | H4 | 163.7° | 180.0° |
| C14 | C17 | H5 | H6 | 120.0° | 120.1° |
| C14 | C17 | H5 | H7 | 120.0° | 120.0° |
| C14 | C17 | H6 | H7 | 120.0° | 120.0° |
| C17 | C14 | C16 | H20 | 60.2° | 60.0° |
| C17 | C14 | C16 | H21 | 179.9° | 180.0° |
| C17 | C14 | C16 | H22 | 59.9° | 60.0° |
| C17 | C14 | C18 | H23 | 180.0° | 60.1° |
| C17 | C14 | C18 | H24 | 60.0° | 180.0° |
| C17 | C14 | C18 | H25 | 60.0° | 60.0° |
| C16 | C14 | C13 | C12 | 44.8° | 180.0° |
| C16 | C14 | C13 | H3 | 164.9° | 60.0° |
| C16 | C14 | C13 | H4 | 75.4° | 60.0° |
| C16 | C14 | C17 | H5 | 60.5° | 59.9° |
| C16 | C14 | C17 | H6 | 59.5° | 180.0° |
| C16 | C14 | C17 | H7 | 179.5° | 60.0° |
| C14 | C16 | H20 | H21 | 120.0° | 120.0° |
| C14 | C16 | H20 | H22 | 120.0° | 120.0° |
| C14 | C16 | H21 | H22 | 120.0° | 120.1° |
| C16 | C14 | C18 | H23 | 60.7° | 59.9° |
| C16 | C14 | C18 | H24 | 179.4° | 60.0° |
| C16 | C14 | C18 | H25 | 59.3° | 180.0° |
| C14 | C13 | C12 | H3 | 120.2° | 120.0° |
| C14 | C13 | C12 | H4 | 120.2° | 120.0° |
| C14 | C13 | C12 | N04 | 149.7° | 180.0° |
| C14 | C13 | H3 | H4 | 119.5° | 120.0° |
| C13 | C14 | C17 | H5 | 61.8° | 180.0° |
| C13 | C14 | C17 | H6 | 178.2° | 59.9° |
| C13 | C14 | C17 | H7 | 58.2° | 60.0° |
| C14 | C13 | C12 | H18 | 90.0° | 60.1° |
| C14 | C13 | C12 | H19 | 29.3° | 60.0° |
| C13 | C14 | C16 | H20 | 61.4° | 60.0° |
| C13 | C14 | C16 | H21 | 58.5° | 59.9° |
| C13 | C14 | C16 | H22 | 178.5° | 180.0° |
| C13 | C14 | C18 | H23 | 60.2° | 180.0° |
| C13 | C14 | C18 | H24 | 59.8° | 60.0° |
| C13 | C14 | C18 | H25 | 179.8° | 59.9° |
| C13 | C12 | N04 | H18 | 120.3° | 119.9° |
| C13 | C12 | N04 | H19 | 120.4° | 120.0° |
| C13 | C12 | N04 | C10 | 75.4° | 170.0° |
| C13 | C12 | N04 | C09 | 166.0° | 74.7° |
| C12 | C13 | H3 | H4 | 119.5° | 120.0° |
| C13 | C12 | H18 | H19 | 118.9° | 120.1° |
| C12 | N04 | C10 | C09 | 116.5° | 119.5° |
| C12 | N04 | C10 | C07 | 127.2° | 159.0° |
| C12 | N04 | C09 | C06 | 141.6° | 159.0° |
| C12 | N04 | C10 | H1 | 113.1° | 40.2° |
| C12 | N04 | C10 | H2 | 7.5° | 82.2° |
| N04 | C12 | C13 | H3 | 29.5° | 60.0° |
| N04 | C12 | C13 | H4 | 90.1° | 60.1° |
| C12 | N04 | C09 | H14 | 21.9° | 82.3° |
| C12 | N04 | C09 | H15 | 98.7° | 40.2° |
| N04 | C12 | H18 | H19 | 118.9° | 120.0° |
| N04 | C10 | C07 | H1 | 119.7° | 118.8° |
| N04 | C10 | C07 | H2 | 119.7° | 118.9° |
| C10 | N04 | C09 | C06 | 19.3° | 39.5° |
| N04 | C10 | C07 | C06 | 0.2° | 23.8° |
| N04 | C10 | C07 | C08 | 61.4° | 39.6° |
| N04 | C10 | H1 | H2 | 120.9° | 122.4° |
| N04 | C10 | C07 | H12 | 122.3° | 163.0° |
| C10 | N04 | C09 | H14 | 100.4° | 158.2° |
| C10 | N04 | C09 | H15 | 139.0° | 79.3° |
| C10 | N04 | C12 | H18 | 44.9° | 50.1° |
| C10 | N04 | C12 | H19 | 164.2° | 70.0° |
| C09 | N04 | C10 | C07 | 10.7° | 39.5° |
| N04 | C09 | C06 | H14 | 119.7° | 118.7° |
| N04 | C09 | C06 | H15 | 119.7° | 118.9° |
| N04 | C09 | C06 | C07 | 18.4° | 23.9° |
| N04 | C09 | C06 | C08 | 44.0° | 39.4° |
| C09 | N04 | C10 | H1 | 130.4° | 79.3° |
| C09 | N04 | C10 | H2 | 109.0° | 158.4° |
| N04 | C09 | C06 | H11 | 131.0° | 163.5° |
| N04 | C09 | H14 | H15 | 120.9° | 122.5° |
| C09 | N04 | C12 | H18 | 73.6° | 165.4° |
| C09 | N04 | C12 | H19 | 45.7° | 45.4° |
| C10 | C07 | C06 | C09 | 12.2° | 0.1° |
| C10 | C07 | C06 | C08 | 134.9° | 114.1° |
| C10 | C07 | C06 | H12 | 121.5° | 137.0° |
| C10 | C07 | C08 | H12 | 176.3° | 156.8° |
| C10 | C07 | C08 | C11 | 176.1° | 160.6° |
| C07 | C10 | H1 | H2 | 120.9° | 122.4° |
| C10 | C07 | C06 | H11 | 126.0° | 137.9° |
| C10 | C07 | C08 | H13 | 27.6° | 15.9° |
| C09 | C06 | C07 | C08 | 147.1° | 114.2° |
| C09 | C06 | C07 | H11 | 113.8° | 137.8° |
| C09 | C06 | C08 | H11 | 175.1° | 156.7° |
| C09 | C06 | C08 | C11 | 167.4° | 160.7° |
| C09 | C06 | C07 | H12 | 109.2° | 137.0° |
| C09 | C06 | C08 | H13 | 31.1° | 16.1° |
| C06 | C09 | H14 | H15 | 120.8° | 122.4° |
| C06 | C07 | C08 | H12 | 103.8° | 111.5° |
| C07 | C06 | C08 | H11 | 99.0° | 111.7° |
| C06 | C07 | C08 | C11 | 96.2° | 107.7° |
| C06 | C07 | C10 | H1 | 119.8° | 94.9° |
| C06 | C07 | C10 | H2 | 119.5° | 142.7° |
| C06 | C07 | C08 | H13 | 107.5° | 107.6° |
| C07 | C06 | C09 | H14 | 101.3° | 142.6° |
| C07 | C06 | C09 | H15 | 138.1° | 95.0° |
| C07 | C08 | C11 | H13 | 156.5° | 145.4° |
| C07 | C08 | C11 | N05 | 178.0° | 115.8° |
| C08 | C07 | C10 | H1 | 58.3° | 158.3° |
| C08 | C07 | C10 | H2 | 178.9° | 79.3° |
| C07 | C08 | C11 | H16 | 63.6° | 4.3° |
| C07 | C08 | C11 | H17 | 59.6° | 124.2° |
| C06 | C08 | C11 | H13 | 136.9° | 145.3° |
| C06 | C08 | C11 | N05 | 111.4° | 175.0° |
| C08 | C06 | C09 | H14 | 163.7° | 79.3° |
| C08 | C06 | C09 | H15 | 75.7° | 158.4° |
| C06 | C08 | C11 | H16 | 130.3° | 65.0° |
| C06 | C08 | C11 | H17 | 7.0° | 54.9° |
| C08 | C11 | N05 | C15 | 72.4° | 180.0° |
| C08 | C11 | N05 | H16 | 118.4° | 120.0° |
| C08 | C11 | N05 | H17 | 118.3° | 120.0° |
| C11 | C08 | C06 | H11 | 17.5° | 4.0° |
| C11 | C08 | C07 | H12 | 7.6° | 3.8° |
| C08 | C11 | H16 | H17 | 124.6° | 119.9° |
| C08 | C11 | N05 | H27 | 107.6° | 0.0° |
| CL2 | C23 | C20 | C24 | 180.0° | 180.0° |
| CL2 | C23 | C20 | C19 | 179.8° | 180.0° |
| CL2 | C23 | C24 | C22 | 179.9° | 179.9° |
| CL2 | C23 | C20 | H8 | 0.2° | 0.2° |
| CL2 | C23 | C24 | H10 | 0.2° | 0.0° |
| O03 | C15 | C19 | C20 | 121.3° | 0.0° |
| O03 | C15 | C19 | N05 | 176.8° | 180.0° |
| O03 | C15 | N05 | C11 | 1.1° | 0.0° |
| O03 | C15 | C19 | C21 | 56.6° | 179.9° |
| O03 | C15 | N05 | H27 | 178.9° | 180.0° |
| C23 | C20 | C19 | H8 | 180.0° | 179.8° |
| C23 | C20 | C19 | C15 | 178.9° | 179.9° |
| C23 | C20 | C19 | C21 | 0.8° | 0.0° |
| C20 | C23 | C24 | C22 | 0.1° | 0.0° |
| C20 | C23 | C24 | H10 | 179.8° | 180.0° |
| C19 | C20 | C23 | C24 | 0.2° | 0.0° |
| C20 | C19 | C15 | C21 | 178.0° | 179.9° |
| C20 | C19 | C15 | N05 | 55.5° | 180.0° |
| C20 | C19 | C21 | C22 | 1.1° | 0.0° |
| C20 | C19 | C21 | H9 | 178.9° | 180.0° |
| C23 | C24 | C22 | H10 | 180.0° | 180.0° |
| C23 | C24 | C22 | C21 | 0.1° | 0.0° |
| C23 | C24 | C22 | CL1 | 179.6° | 180.0° |
| C24 | C23 | C20 | H8 | 179.8° | 179.8° |
| C19 | C15 | N05 | C11 | 175.7° | 180.0° |
| C15 | C19 | C21 | C22 | 178.9° | 180.0° |
| C15 | C19 | C20 | H8 | 1.1° | 0.3° |
| C15 | C19 | C21 | H9 | 1.1° | 0.0° |
| C19 | C15 | N05 | H27 | 4.3° | 0.0° |
| C15 | N05 | C11 | H27 | 180.0° | 180.0° |
| N05 | C15 | C19 | C21 | 126.5° | 0.0° |
| C15 | N05 | C11 | H16 | 169.2° | 60.0° |
| C15 | N05 | C11 | H17 | 45.9° | 60.0° |
| N05 | C11 | C08 | H13 | 25.5° | 29.6° |
| N05 | C11 | H16 | H17 | 124.6° | 120.1° |
| C19 | C21 | C22 | C24 | 0.7° | 0.0° |
| C19 | C21 | C22 | H9 | 180.0° | 180.0° |
| C19 | C21 | C22 | CL1 | 179.8° | 180.0° |
| C21 | C19 | C20 | H8 | 179.2° | 179.8° |
| C24 | C22 | C21 | CL1 | 179.5° | 180.0° |
| C24 | C22 | C21 | H9 | 179.3° | 180.0° |
| C21 | C22 | C24 | H10 | 179.9° | 180.0° |
| CL1 | C22 | C21 | H9 | 0.2° | 0.0° |
| CL1 | C22 | C24 | H10 | 0.4° | 0.0° |
| H1 | C10 | C07 | H12 | 118.0° | 44.3° |
| H2 | C10 | C07 | H12 | 2.6° | 78.1° |
| H3 | C13 | C12 | H18 | 149.9° | 59.9° |
| H3 | C13 | C12 | H19 | 90.8° | 180.0° |
| H4 | C13 | C12 | H18 | 30.2° | 180.0° |
| H4 | C13 | C12 | H19 | 149.5° | 59.9° |
| H5 | C17 | H6 | H7 | 120.0° | 120.0° |
| H11 | C06 | C07 | H12 | 4.6° | 0.8° |
| H11 | C06 | C08 | H13 | 153.8° | 140.6° |
| H11 | C06 | C09 | H14 | 11.3° | 77.8° |
| H11 | C06 | C09 | H15 | 109.3° | 44.6° |
| H12 | C07 | C08 | H13 | 148.7° | 140.9° |
| H13 | C08 | C11 | H16 | 92.9° | 149.7° |
| H13 | C08 | C11 | H17 | 143.9° | 90.4° |
| H16 | C11 | N05 | H27 | 10.8° | 120.0° |
| H17 | C11 | N05 | H27 | 134.1° | 120.0° |
| H20 | C16 | H21 | H22 | 120.0° | 120.0° |
| H23 | C18 | H24 | H25 | 120.0° | 120.0° |
