A1EA1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C08 | sing | 1.54Å | 1.56Å | |
| C07 | C06 | sing | 1.55Å | 1.50Å | |
| C08 | C09 | sing | 1.55Å | 1.49Å | |
| C04 | O03 | sing | 1.43Å | 1.42Å | |
| C04 | C05 | sing | 1.53Å | 1.56Å | |
| C06 | C05 | sing | 1.54Å | 1.54Å | |
| C06 | N10 | sing | 1.49Å | 1.51Å | |
| C11 | N10 | sing | 1.47Å | 1.44Å | |
| O03 | C02 | sing | 1.43Å | 1.42Å | |
| C02 | C01 | sing | 1.53Å | 1.56Å | |
| C05 | C13 | sing | 1.53Å | 1.64Å | |
| N10 | C09 | sing | 1.49Å | 1.50Å | |
| C09 | C12 | sing | 1.54Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.57Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| CL21 | C16 | sing | 1.74Å | 1.79Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | CL20 | sing | 1.74Å | 1.76Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C07 | C06 | 107.6° | 104.8° |
| C07 | C08 | C09 | 105.6° | 104.8° |
| C08 | C07 | H12 | 110.0° | 110.3° |
| C08 | C07 | H13 | 109.9° | 110.4° |
| C07 | C08 | H14 | 110.4° | 110.4° |
| C07 | C08 | H15 | 110.4° | 110.3° |
| C07 | C06 | C05 | 115.4° | 107.8° |
| C07 | C06 | N10 | 96.5° | 104.2° |
| C07 | C06 | H11 | 111.1° | 112.8° |
| C06 | C07 | H12 | 109.9° | 110.3° |
| C06 | C07 | H13 | 110.0° | 110.3° |
| C08 | C09 | N10 | 97.0° | 104.3° |
| C08 | C09 | C12 | 115.3° | 107.8° |
| C09 | C08 | H14 | 110.4° | 110.4° |
| C09 | C08 | H15 | 110.4° | 110.4° |
| C08 | C09 | H16 | 111.7° | 112.2° |
| O03 | C04 | C05 | 114.6° | 109.4° |
| C04 | O03 | C02 | 120.9° | 114.0° |
| O03 | C04 | H8 | 108.2° | 109.5° |
| O03 | C04 | H9 | 108.2° | 109.5° |
| C04 | C05 | C06 | 109.9° | 109.5° |
| C04 | C05 | C13 | 114.5° | 109.6° |
| C05 | C04 | H8 | 108.2° | 109.4° |
| C05 | C04 | H9 | 108.1° | 109.5° |
| C04 | C05 | H10 | 109.1° | 109.5° |
| C05 | C06 | N10 | 111.8° | 107.2° |
| C06 | C05 | C13 | 105.7° | 108.9° |
| C06 | C05 | H10 | 109.3° | 109.6° |
| C05 | C06 | H11 | 110.5° | 112.2° |
| C06 | N10 | C11 | 109.0° | 111.0° |
| C06 | N10 | C09 | 106.1° | 103.4° |
| N10 | C06 | H11 | 110.8° | 112.2° |
| C11 | N10 | C09 | 110.2° | 111.0° |
| N10 | C11 | H17 | 109.5° | 109.5° |
| N10 | C11 | H18 | 109.5° | 109.5° |
| N10 | C11 | H19 | 109.5° | 109.5° |
| O03 | C02 | C01 | 113.8° | 109.5° |
| O03 | C02 | H6 | 108.4° | 109.5° |
| O03 | C02 | H7 | 108.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C01 | C02 | H6 | 108.4° | 109.5° |
| C01 | C02 | H7 | 108.4° | 109.4° |
| C05 | C13 | C12 | 113.6° | 109.7° |
| C05 | C13 | C14 | 121.5° | 109.4° |
| C05 | C13 | H1 | 102.9° | 109.4° |
| C13 | C05 | H10 | 108.2° | 109.6° |
| N10 | C09 | C12 | 109.2° | 107.3° |
| N10 | C09 | H16 | 111.5° | 112.7° |
| C09 | C12 | C13 | 112.2° | 108.9° |
| C12 | C09 | H16 | 111.3° | 112.1° |
| C09 | C12 | H20 | 108.8° | 109.6° |
| C09 | C12 | H21 | 108.8° | 109.6° |
| C12 | C13 | C14 | 109.0° | 109.5° |
| C12 | C13 | H1 | 103.5° | 109.4° |
| C13 | C12 | H20 | 108.8° | 109.6° |
| C13 | C12 | H21 | 108.8° | 109.5° |
| C13 | C14 | C15 | 122.8° | 120.0° |
| C13 | C14 | C19 | 120.0° | 120.0° |
| C14 | C13 | H1 | 104.0° | 109.4° |
| CL21 | C16 | C15 | 117.7° | 120.0° |
| CL21 | C16 | C17 | 122.1° | 120.0° |
| C14 | C15 | C16 | 121.2° | 120.0° |
| C15 | C14 | C19 | 117.1° | 120.0° |
| C14 | C15 | H2 | 119.4° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C16 | C15 | H2 | 119.4° | 120.0° |
| C14 | C19 | C18 | 122.6° | 120.0° |
| C14 | C19 | H23 | 118.7° | 120.0° |
| C16 | C17 | C18 | 121.5° | 120.0° |
| C16 | C17 | CL20 | 120.2° | 120.0° |
| C19 | C18 | C17 | 117.3° | 120.0° |
| C19 | C18 | H22 | 121.3° | 120.0° |
| C18 | C19 | H23 | 118.7° | 120.0° |
| C18 | C17 | CL20 | 118.3° | 120.0° |
| C17 | C18 | H22 | 121.4° | 120.0° |
| H3 | C01 | H4 | 109.4° | 109.4° |
| H3 | C01 | H5 | 109.5° | 109.4° |
| H4 | C01 | H5 | 109.4° | 109.5° |
| H6 | C02 | H7 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.5° | 109.5° |
| H12 | C07 | H13 | 109.5° | 110.4° |
| H14 | C08 | H15 | 109.4° | 110.4° |
| H17 | C11 | H18 | 109.4° | 109.5° |
| H17 | C11 | H19 | 109.5° | 109.4° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C07 | C06 | H12 | 119.7° | 118.8° |
| C08 | C07 | C06 | H13 | 119.7° | 118.9° |
| C07 | C08 | C09 | H14 | 119.4° | 118.9° |
| C07 | C08 | C09 | H15 | 119.4° | 118.8° |
| C08 | C07 | C06 | C05 | 92.4° | 88.5° |
| C08 | C07 | C06 | N10 | 25.5° | 25.1° |
| C07 | C08 | C09 | N10 | 32.2° | 25.2° |
| C07 | C08 | C09 | C12 | 83.0° | 88.6° |
| C08 | C07 | C06 | H11 | 140.8° | 147.1° |
| C08 | C07 | H12 | H13 | 120.9° | 122.4° |
| C07 | C08 | H14 | H15 | 121.8° | 122.2° |
| C07 | C08 | C09 | H16 | 148.6° | 147.5° |
| C06 | C07 | C08 | C09 | 4.3° | 0.0° |
| C07 | C06 | C05 | C04 | 73.8° | 72.3° |
| C07 | C06 | C05 | N10 | 109.0° | 111.7° |
| C07 | C06 | C05 | H11 | 127.1° | 124.7° |
| C07 | C06 | N10 | H11 | 115.5° | 122.3° |
| C07 | C06 | N10 | C11 | 70.0° | 77.5° |
| C07 | C06 | C05 | C13 | 50.2° | 47.6° |
| C07 | C06 | N10 | C09 | 48.6° | 41.6° |
| C07 | C06 | C05 | H10 | 166.5° | 167.5° |
| C06 | C07 | H12 | H13 | 120.9° | 122.2° |
| C06 | C07 | C08 | H14 | 115.1° | 118.9° |
| C06 | C07 | C08 | H15 | 123.7° | 118.8° |
| C08 | C09 | N10 | C06 | 51.9° | 41.6° |
| C08 | C09 | N10 | C11 | 65.9° | 77.5° |
| C08 | C09 | N10 | C12 | 119.9° | 114.2° |
| C08 | C09 | N10 | H16 | 116.7° | 121.9° |
| C08 | C09 | C12 | H16 | 128.6° | 124.0° |
| C08 | C09 | C12 | C13 | 50.8° | 47.7° |
| C09 | C08 | C07 | H12 | 115.4° | 118.8° |
| C09 | C08 | C07 | H13 | 124.0° | 118.8° |
| C09 | C08 | H14 | H15 | 121.8° | 122.3° |
| C08 | C09 | C12 | H20 | 171.2° | 72.2° |
| C08 | C09 | C12 | H21 | 69.6° | 167.5° |
| O03 | C04 | C05 | H8 | 120.8° | 120.0° |
| O03 | C04 | C05 | H9 | 120.8° | 120.0° |
| O03 | C04 | C05 | C06 | 178.7° | 175.6° |
| C04 | O03 | C02 | C01 | 92.4° | 180.0° |
| O03 | C04 | C05 | C13 | 62.5° | 65.0° |
| C04 | O03 | C02 | H6 | 147.0° | 60.0° |
| C04 | O03 | C02 | H7 | 28.3° | 60.0° |
| O03 | C04 | H8 | H9 | 117.7° | 120.1° |
| O03 | C04 | C05 | H10 | 58.9° | 55.3° |
| C04 | C05 | C06 | C13 | 124.0° | 119.8° |
| C04 | C05 | C06 | H10 | 119.7° | 120.2° |
| C04 | C05 | C06 | N10 | 177.2° | 176.1° |
| C05 | C04 | O03 | C02 | 112.2° | 180.0° |
| C04 | C05 | C13 | H10 | 121.8° | 120.2° |
| C04 | C05 | C13 | C12 | 166.7° | 173.8° |
| C04 | C05 | C13 | C14 | 60.0° | 66.0° |
| C04 | C05 | C13 | H1 | 55.6° | 53.8° |
| C05 | C04 | H8 | H9 | 117.6° | 120.0° |
| C04 | C05 | C06 | H11 | 53.3° | 52.5° |
| C05 | C06 | N10 | H11 | 123.7° | 123.6° |
| C05 | C06 | N10 | C11 | 169.2° | 168.4° |
| C06 | C05 | C13 | H10 | 117.0° | 120.0° |
| C05 | C06 | N10 | C09 | 72.1° | 72.5° |
| C06 | C05 | C13 | C12 | 45.6° | 54.0° |
| C06 | C05 | C13 | C14 | 178.9° | 174.1° |
| C06 | C05 | C13 | H1 | 65.5° | 66.0° |
| C06 | C05 | C04 | H8 | 58.0° | 64.4° |
| C06 | C05 | C04 | H9 | 60.5° | 55.6° |
| C05 | C06 | C07 | H12 | 27.3° | 152.7° |
| C05 | C06 | C07 | H13 | 147.9° | 30.4° |
| C06 | N10 | C11 | C09 | 116.1° | 114.5° |
| N10 | C06 | C05 | C13 | 58.7° | 64.1° |
| C06 | N10 | C09 | C12 | 68.0° | 72.6° |
| N10 | C06 | C05 | H10 | 57.5° | 55.9° |
| N10 | C06 | C07 | H12 | 145.2° | 93.7° |
| N10 | C06 | C07 | H13 | 94.2° | 144.0° |
| C06 | N10 | C09 | H16 | 168.6° | 163.6° |
| C06 | N10 | C11 | H17 | 180.0° | 60.0° |
| C06 | N10 | C11 | H18 | 60.0° | 180.0° |
| C06 | N10 | C11 | H19 | 60.0° | 60.0° |
| C11 | N10 | C09 | C12 | 174.2° | 168.3° |
| C11 | N10 | C06 | H11 | 45.5° | 44.8° |
| C11 | N10 | C09 | H16 | 50.8° | 44.5° |
| N10 | C11 | H17 | H18 | 120.0° | 120.0° |
| N10 | C11 | H17 | H19 | 120.0° | 120.0° |
| N10 | C11 | H18 | H19 | 120.0° | 120.0° |
| O03 | C02 | C01 | H6 | 120.6° | 120.0° |
| O03 | C02 | C01 | H7 | 120.7° | 120.0° |
| O03 | C02 | C01 | H3 | 180.0° | 60.0° |
| O03 | C02 | C01 | H4 | 60.0° | 60.0° |
| O03 | C02 | C01 | H5 | 60.0° | 180.0° |
| O03 | C02 | H6 | H7 | 118.1° | 120.0° |
| C02 | O03 | C04 | H8 | 8.6° | 60.0° |
| C02 | O03 | C04 | H9 | 127.1° | 60.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | C02 | H6 | H7 | 118.0° | 120.0° |
| C05 | C13 | C12 | C09 | 46.6° | 54.0° |
| C05 | C13 | C12 | C14 | 138.9° | 120.1° |
| C05 | C13 | C12 | H1 | 110.8° | 120.0° |
| C05 | C13 | C14 | H1 | 115.0° | 119.8° |
| C05 | C13 | C14 | C15 | 117.0° | 119.8° |
| C05 | C13 | C14 | C19 | 64.9° | 60.3° |
| C13 | C05 | C04 | H8 | 176.8° | 55.0° |
| C13 | C05 | C04 | H9 | 58.3° | 175.0° |
| C13 | C05 | C06 | H11 | 177.3° | 172.3° |
| C05 | C13 | C12 | H20 | 73.8° | 173.9° |
| C05 | C13 | C12 | H21 | 167.0° | 65.8° |
| N10 | C09 | C12 | H16 | 123.5° | 124.3° |
| N10 | C09 | C12 | C13 | 57.1° | 64.1° |
| C09 | N10 | C06 | H11 | 164.1° | 163.9° |
| N10 | C09 | C08 | H14 | 87.3° | 93.6° |
| N10 | C09 | C08 | H15 | 151.6° | 144.0° |
| C09 | N10 | C11 | H17 | 64.0° | 54.5° |
| C09 | N10 | C11 | H18 | 176.1° | 65.5° |
| C09 | N10 | C11 | H19 | 56.1° | 174.4° |
| N10 | C09 | C12 | H20 | 63.3° | 176.1° |
| N10 | C09 | C12 | H21 | 177.5° | 55.7° |
| C09 | C12 | C13 | H20 | 120.4° | 119.9° |
| C09 | C12 | C13 | H21 | 120.4° | 119.8° |
| C09 | C12 | C13 | C14 | 174.4° | 174.1° |
| C09 | C12 | C13 | H1 | 64.2° | 66.0° |
| C12 | C09 | C08 | H14 | 157.6° | 152.6° |
| C12 | C09 | C08 | H15 | 36.5° | 30.2° |
| C09 | C12 | H20 | H21 | 118.8° | 120.3° |
| C12 | C13 | C14 | H1 | 109.9° | 119.9° |
| C12 | C13 | C14 | C15 | 107.9° | 119.9° |
| C12 | C13 | C14 | C19 | 70.2° | 60.0° |
| C12 | C13 | C05 | H10 | 71.4° | 65.9° |
| C13 | C12 | C09 | H16 | 179.4° | 171.6° |
| C13 | C12 | H20 | H21 | 118.8° | 120.2° |
| C13 | C14 | C15 | C19 | 178.2° | 179.9° |
| C13 | C14 | C15 | C16 | 178.8° | 180.0° |
| C13 | C14 | C19 | C18 | 179.1° | 180.0° |
| C13 | C14 | C15 | H2 | 1.3° | 0.2° |
| C14 | C13 | C05 | H10 | 61.8° | 54.2° |
| C14 | C13 | C12 | H20 | 65.1° | 66.1° |
| C14 | C13 | C12 | H21 | 54.0° | 54.2° |
| C13 | C14 | C19 | H23 | 0.9° | 0.1° |
| CL21 | C16 | C15 | C14 | 179.8° | 180.0° |
| CL21 | C16 | C15 | C17 | 179.9° | 180.0° |
| CL21 | C16 | C17 | C18 | 179.9° | 179.9° |
| CL21 | C16 | C17 | CL20 | 0.4° | 0.0° |
| CL21 | C16 | C15 | H2 | 0.2° | 0.2° |
| C14 | C15 | C16 | H2 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | C14 | C19 | C18 | 0.9° | 0.1° |
| C15 | C14 | C13 | H1 | 2.0° | 0.0° |
| C15 | C14 | C19 | H23 | 179.1° | 180.0° |
| C16 | C15 | C14 | C19 | 0.6° | 0.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.1° |
| C15 | C16 | C17 | CL20 | 179.6° | 180.0° |
| C14 | C19 | C18 | H23 | 180.0° | 179.9° |
| C14 | C19 | C18 | C17 | 0.8° | 0.1° |
| C19 | C14 | C13 | H1 | 179.9° | 179.9° |
| C19 | C14 | C15 | H2 | 179.5° | 179.8° |
| C14 | C19 | C18 | H22 | 179.2° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.1° |
| C16 | C17 | C18 | CL20 | 179.6° | 179.9° |
| C17 | C16 | C15 | H2 | 179.9° | 179.8° |
| C16 | C17 | C18 | H22 | 179.7° | 180.0° |
| C19 | C18 | C17 | H22 | 180.0° | 179.8° |
| C19 | C18 | C17 | CL20 | 179.9° | 180.0° |
| C17 | C18 | C19 | H23 | 179.3° | 179.9° |
| CL20 | C17 | C18 | H22 | 0.1° | 0.1° |
| H1 | C13 | C05 | H10 | 177.4° | 174.0° |
| H1 | C13 | C12 | H20 | 175.4° | 53.8° |
| H1 | C13 | C12 | H21 | 56.2° | 174.1° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H3 | C01 | C02 | H6 | 59.4° | 60.0° |
| H3 | C01 | C02 | H7 | 59.3° | 180.0° |
| H4 | C01 | C02 | H6 | 179.4° | 180.0° |
| H4 | C01 | C02 | H7 | 60.7° | 60.0° |
| H5 | C01 | C02 | H6 | 60.6° | 60.0° |
| H5 | C01 | C02 | H7 | 179.3° | 60.0° |
| H8 | C04 | C05 | H10 | 61.9° | 175.3° |
| H9 | C04 | C05 | H10 | 179.6° | 64.7° |
| H10 | C05 | C06 | H11 | 66.5° | 67.7° |
| H11 | C06 | C07 | H12 | 99.5° | 28.3° |
| H11 | C06 | C07 | H13 | 21.1° | 94.0° |
| H12 | C07 | C08 | H14 | 125.2° | 0.1° |
| H12 | C07 | C08 | H15 | 4.0° | 122.3° |
| H13 | C07 | C08 | H14 | 4.6° | 122.3° |
| H13 | C07 | C08 | H15 | 116.6° | 0.0° |
| H14 | C08 | C09 | H16 | 29.2° | 28.7° |
| H15 | C08 | C09 | H16 | 91.9° | 93.7° |
| H16 | C09 | C12 | H20 | 60.2° | 51.8° |
| H16 | C09 | C12 | H21 | 59.0° | 68.5° |
| H17 | C11 | H18 | H19 | 120.0° | 120.0° |
| H22 | C18 | C19 | H23 | 0.8° | 0.1° |
