A1EA4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C13 | sing | 1.57Å | 1.38Å | |
| C18 | C17 | doub | 1.32Å | 1.54Å | |
| C13 | C15 | sing | 1.58Å | 1.88Å | |
| C13 | C14 | sing | 1.56Å | 1.21Å | |
| C17 | C12 | sing | 1.53Å | 1.53Å | |
| C15 | C12 | sing | 1.57Å | 1.41Å | |
| C14 | C11 | sing | 1.55Å | 1.43Å | |
| C12 | C11 | sing | 1.56Å | 1.43Å | |
| C11 | C16 | sing | 1.53Å | 1.59Å | |
| C16 | N08 | sing | 1.48Å | 1.42Å | |
| C16 | N09 | sing | 1.46Å | 1.56Å | |
| O04 | S02 | doub | 1.42Å | 1.46Å | |
| N08 | S02 | sing | 1.67Å | 1.59Å | |
| N09 | C19 | sing | 1.39Å | 1.58Å | |
| S02 | O05 | doub | 1.42Å | 1.46Å | |
| S02 | C20 | sing | 1.77Å | 1.64Å | |
| C19 | C20 | doub | 1.39Å | 1.46Å | Aromatic |
| C19 | C21 | sing | 1.39Å | 1.55Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.55Å | Aromatic |
| C21 | C24 | doub | 1.38Å | 1.52Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.52Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.51Å | Aromatic |
| C24 | CL01 | sing | 1.74Å | 1.78Å | |
| C23 | S03 | sing | 1.76Å | 1.81Å | |
| O06 | S03 | doub | 1.42Å | 1.46Å | |
| S03 | O07 | doub | 1.42Å | 1.46Å | |
| S03 | N10 | sing | 1.66Å | 1.71Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| N08 | H15 | sing | 0.97Å | 1.00Å | |
| N09 | H16 | sing | 0.97Å | 1.00Å | |
| N10 | H17 | sing | 0.97Å | 1.00Å | |
| N10 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C18 | C17 | 105.8° | 108.1° |
| C18 | C13 | C15 | 94.7° | 99.5° |
| C18 | C13 | C14 | 112.6° | 103.5° |
| C18 | C13 | H3 | 116.9° | 117.7° |
| C13 | C18 | H13 | 127.1° | 125.8° |
| C18 | C17 | C12 | 107.1° | 108.4° |
| C18 | C17 | H11 | 126.5° | 125.8° |
| C17 | C18 | H13 | 127.1° | 126.1° |
| C15 | C13 | C14 | 96.2° | 100.4° |
| C13 | C15 | C12 | 91.4° | 93.4° |
| C15 | C13 | H3 | 109.4° | 116.6° |
| C13 | C15 | H6 | 113.8° | 112.5° |
| C13 | C15 | H7 | 113.8° | 112.6° |
| C13 | C14 | C11 | 110.7° | 103.7° |
| C14 | C13 | H3 | 120.9° | 116.3° |
| C13 | C14 | H4 | 109.2° | 110.6° |
| C13 | C14 | H5 | 109.2° | 110.6° |
| C17 | C12 | C15 | 99.1° | 100.6° |
| C17 | C12 | C11 | 104.1° | 104.1° |
| C17 | C12 | H2 | 116.4° | 116.3° |
| C12 | C17 | H11 | 126.4° | 125.7° |
| C15 | C12 | C11 | 96.3° | 100.4° |
| C15 | C12 | H2 | 119.0° | 116.7° |
| C12 | C15 | H6 | 113.8° | 112.6° |
| C12 | C15 | H7 | 113.8° | 112.4° |
| C14 | C11 | C12 | 110.7° | 103.8° |
| C14 | C11 | C16 | 109.5° | 110.6° |
| C14 | C11 | H1 | 109.7° | 110.6° |
| C11 | C14 | H4 | 109.2° | 110.5° |
| C11 | C14 | H5 | 109.1° | 110.6° |
| C12 | C11 | C16 | 109.7° | 110.5° |
| C12 | C11 | H1 | 109.6° | 110.6° |
| C11 | C12 | H2 | 118.4° | 116.3° |
| C11 | C16 | N08 | 107.9° | 109.5° |
| C11 | C16 | N09 | 108.4° | 109.6° |
| C16 | C11 | H1 | 107.6° | 110.5° |
| C11 | C16 | H8 | 108.1° | 109.5° |
| N08 | C16 | N09 | 113.6° | 108.7° |
| C16 | N08 | S02 | 107.7° | 115.9° |
| N08 | C16 | H8 | 110.4° | 109.6° |
| C16 | N08 | H15 | 109.9° | 122.1° |
| C16 | N09 | C19 | 119.4° | 123.3° |
| N09 | C16 | H8 | 108.4° | 109.8° |
| C16 | N09 | H16 | 106.9° | 118.3° |
| O04 | S02 | N08 | 108.1° | 106.7° |
| O04 | S02 | O05 | 112.5° | 123.5° |
| O04 | S02 | C20 | 108.6° | 106.8° |
| N08 | S02 | O05 | 109.1° | 106.8° |
| N08 | S02 | C20 | 109.4° | 104.8° |
| S02 | N08 | H15 | 109.9° | 122.1° |
| N09 | C19 | C20 | 117.8° | 122.1° |
| N09 | C19 | C21 | 122.9° | 118.8° |
| C19 | N09 | H16 | 107.0° | 118.4° |
| O05 | S02 | C20 | 109.1° | 106.8° |
| S02 | C20 | C19 | 115.5° | 119.5° |
| S02 | C20 | C22 | 123.8° | 119.9° |
| C20 | C19 | C21 | 119.3° | 119.0° |
| C19 | C20 | C22 | 120.6° | 120.6° |
| C19 | C21 | C24 | 120.7° | 120.2° |
| C19 | C21 | H9 | 119.6° | 119.9° |
| C20 | C22 | C23 | 120.3° | 120.1° |
| C20 | C22 | H10 | 119.8° | 119.9° |
| C21 | C24 | C23 | 119.8° | 120.2° |
| C21 | C24 | CL01 | 120.3° | 119.9° |
| C24 | C21 | H9 | 119.6° | 119.9° |
| C22 | C23 | C24 | 119.3° | 119.9° |
| C22 | C23 | S03 | 120.6° | 120.1° |
| C23 | C22 | H10 | 119.8° | 120.0° |
| C23 | C24 | CL01 | 120.0° | 119.9° |
| C24 | C23 | S03 | 120.2° | 120.0° |
| C23 | S03 | O06 | 111.6° | 106.4° |
| C23 | S03 | O07 | 110.9° | 106.4° |
| C23 | S03 | N10 | 110.6° | 107.2° |
| O06 | S03 | O07 | 101.1° | 123.2° |
| O06 | S03 | N10 | 111.1° | 106.4° |
| O07 | S03 | N10 | 111.1° | 106.4° |
| S03 | N10 | H17 | 109.5° | 120.0° |
| S03 | N10 | H18 | 109.4° | 120.0° |
| H4 | C14 | H5 | 109.5° | 110.7° |
| H6 | C15 | H7 | 109.5° | 112.1° |
| H17 | N10 | H18 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C18 | C17 | H13 | 180.0° | 179.5° |
| C18 | C13 | C15 | C14 | 113.4° | 105.8° |
| C18 | C13 | C15 | H3 | 120.7° | 127.6° |
| C18 | C13 | C14 | H3 | 145.2° | 130.7° |
| C13 | C18 | C17 | C12 | 5.7° | 0.3° |
| C18 | C13 | C15 | C12 | 61.2° | 48.8° |
| C18 | C13 | C14 | C11 | 71.9° | 66.2° |
| C18 | C13 | C14 | H4 | 48.3° | 175.4° |
| C18 | C13 | C14 | H5 | 167.9° | 52.4° |
| C18 | C13 | C15 | H6 | 178.0° | 67.3° |
| C18 | C13 | C15 | H7 | 55.7° | 164.8° |
| C13 | C18 | C17 | H11 | 174.3° | 179.8° |
| C17 | C18 | C13 | C15 | 35.8° | 32.8° |
| C17 | C18 | C13 | C14 | 63.0° | 70.3° |
| C18 | C17 | C12 | H11 | 180.0° | 179.9° |
| C18 | C17 | C12 | C15 | 40.4° | 33.6° |
| C18 | C17 | C12 | C11 | 58.5° | 70.1° |
| C18 | C17 | C12 | H2 | 169.2° | 160.6° |
| C17 | C18 | C13 | H3 | 150.4° | 159.8° |
| C15 | C13 | C14 | H3 | 117.0° | 126.8° |
| C13 | C15 | C12 | C17 | 55.0° | 49.8° |
| C13 | C15 | C12 | H6 | 116.8° | 116.1° |
| C13 | C15 | C12 | H7 | 116.8° | 116.1° |
| C15 | C13 | C14 | C11 | 25.9° | 36.3° |
| C13 | C15 | C12 | C11 | 50.4° | 56.8° |
| C13 | C15 | C12 | H2 | 177.9° | 176.6° |
| C15 | C13 | C14 | H4 | 146.1° | 82.2° |
| C15 | C13 | C14 | H5 | 94.3° | 154.9° |
| C13 | C15 | H6 | H7 | 128.6° | 128.1° |
| C15 | C13 | C18 | H13 | 144.2° | 146.7° |
| C14 | C13 | C15 | C12 | 52.3° | 56.9° |
| C13 | C14 | C11 | H4 | 120.2° | 118.5° |
| C13 | C14 | C11 | H5 | 120.2° | 118.6° |
| C13 | C14 | C11 | C12 | 5.7° | 0.1° |
| C13 | C14 | C11 | C16 | 126.7° | 118.5° |
| C13 | C14 | C11 | H1 | 115.5° | 118.7° |
| C13 | C14 | H4 | H5 | 119.4° | 122.9° |
| C14 | C13 | C15 | H6 | 64.6° | 173.1° |
| C14 | C13 | C15 | H7 | 169.1° | 59.1° |
| C14 | C13 | C18 | H13 | 117.0° | 110.1° |
| C17 | C12 | C15 | C11 | 105.4° | 106.6° |
| C17 | C12 | C15 | H2 | 127.1° | 126.8° |
| C17 | C12 | C11 | C14 | 55.5° | 67.6° |
| C17 | C12 | C11 | H2 | 131.1° | 129.3° |
| C17 | C12 | C11 | C16 | 65.4° | 51.1° |
| C17 | C12 | C11 | H1 | 176.6° | 173.7° |
| C17 | C12 | C15 | H6 | 171.8° | 66.4° |
| C17 | C12 | C15 | H7 | 61.8° | 165.9° |
| C12 | C17 | C18 | H13 | 174.3° | 179.8° |
| C15 | C12 | C11 | C14 | 45.6° | 36.3° |
| C15 | C12 | C11 | H2 | 127.8° | 126.9° |
| C15 | C12 | C11 | C16 | 166.5° | 154.9° |
| C15 | C12 | C11 | H1 | 75.6° | 82.4° |
| C12 | C15 | C13 | H3 | 178.2° | 176.5° |
| C12 | C15 | H6 | H7 | 128.6° | 127.9° |
| C15 | C12 | C17 | H11 | 139.6° | 146.5° |
| C14 | C11 | C12 | C16 | 120.9° | 118.6° |
| C14 | C11 | C12 | H1 | 121.1° | 118.7° |
| C14 | C11 | C16 | H1 | 119.1° | 122.9° |
| C14 | C11 | C16 | N08 | 58.5° | 63.5° |
| C14 | C11 | C16 | N09 | 178.1° | 177.3° |
| C14 | C11 | C12 | H2 | 173.4° | 163.1° |
| C11 | C14 | C13 | H3 | 142.9° | 163.1° |
| C11 | C14 | H4 | H5 | 119.4° | 122.9° |
| C14 | C11 | C16 | H8 | 60.8° | 56.7° |
| C12 | C11 | C16 | H1 | 119.2° | 122.7° |
| C12 | C11 | C16 | N08 | 179.8° | 177.9° |
| C12 | C11 | C16 | N09 | 56.5° | 62.9° |
| C12 | C11 | C14 | H4 | 114.6° | 118.4° |
| C12 | C11 | C14 | H5 | 125.9° | 118.7° |
| C11 | C12 | C15 | H6 | 66.4° | 173.0° |
| C11 | C12 | C15 | H7 | 167.2° | 59.3° |
| C12 | C11 | C16 | H8 | 60.8° | 57.7° |
| C11 | C12 | C17 | H11 | 121.5° | 109.9° |
| C11 | C16 | N08 | N09 | 120.1° | 119.8° |
| C11 | C16 | N08 | H8 | 117.9° | 120.2° |
| C11 | C16 | N09 | H8 | 117.1° | 120.4° |
| C11 | C16 | N08 | S02 | 178.4° | 61.6° |
| C11 | C16 | N09 | C19 | 139.9° | 69.5° |
| C16 | C11 | C12 | H2 | 65.7° | 78.2° |
| C16 | C11 | C14 | H4 | 6.5° | 123.0° |
| C16 | C11 | C14 | H5 | 113.1° | 0.1° |
| C11 | C16 | N08 | H15 | 61.9° | 118.4° |
| C11 | C16 | N09 | H16 | 18.5° | 110.4° |
| N08 | C16 | N09 | H8 | 123.1° | 119.9° |
| C16 | N08 | S02 | O04 | 49.5° | 152.6° |
| C16 | N08 | S02 | H15 | 119.7° | 179.9° |
| N08 | C16 | N09 | C19 | 20.0° | 50.2° |
| C16 | N08 | S02 | O05 | 172.1° | 73.6° |
| C16 | N08 | S02 | C20 | 68.6° | 39.6° |
| N08 | C16 | C11 | H1 | 60.6° | 59.4° |
| N08 | C16 | N09 | H16 | 101.4° | 129.9° |
| N09 | C16 | N08 | S02 | 58.2° | 58.2° |
| C16 | N09 | C19 | H16 | 121.4° | 179.9° |
| C16 | N09 | C19 | C20 | 10.9° | 22.7° |
| C16 | N09 | C19 | C21 | 168.8° | 158.4° |
| N09 | C16 | C11 | H1 | 62.8° | 59.9° |
| N09 | C16 | N08 | H15 | 177.9° | 121.8° |
| O04 | S02 | N08 | O05 | 122.7° | 133.9° |
| O04 | S02 | N08 | C20 | 118.1° | 113.0° |
| O04 | S02 | O05 | C20 | 120.5° | 124.2° |
| O04 | S02 | C20 | C19 | 79.9° | 124.1° |
| O04 | S02 | C20 | C22 | 99.6° | 56.6° |
| O04 | S02 | N08 | H15 | 70.2° | 27.4° |
| N08 | S02 | O05 | C20 | 119.5° | 111.7° |
| N08 | S02 | C20 | C19 | 37.9° | 11.1° |
| N08 | S02 | C20 | C22 | 142.6° | 169.6° |
| S02 | N08 | C16 | H8 | 63.7° | 178.2° |
| N09 | C19 | C20 | S02 | 0.4° | 2.9° |
| N09 | C19 | C20 | C21 | 179.8° | 178.9° |
| N09 | C19 | C20 | C22 | 179.9° | 177.8° |
| N09 | C19 | C21 | C24 | 179.9° | 178.2° |
| C19 | N09 | C16 | H8 | 103.0° | 170.1° |
| N09 | C19 | C21 | H9 | 0.1° | 1.8° |
| O05 | S02 | C20 | C19 | 157.2° | 101.9° |
| O05 | S02 | C20 | C22 | 23.3° | 77.4° |
| O05 | S02 | N08 | H15 | 52.4° | 106.5° |
| S02 | C20 | C19 | C22 | 179.5° | 179.3° |
| S02 | C20 | C19 | C21 | 179.8° | 178.2° |
| S02 | C20 | C22 | C23 | 179.6° | 178.6° |
| S02 | C20 | C22 | H10 | 0.3° | 1.4° |
| C20 | S02 | N08 | H15 | 171.7° | 140.4° |
| C20 | C19 | C21 | C24 | 0.3° | 0.8° |
| C19 | C20 | C22 | C23 | 0.2° | 0.7° |
| C20 | C19 | C21 | H9 | 179.7° | 179.3° |
| C19 | C20 | C22 | H10 | 179.8° | 179.3° |
| C20 | C19 | N09 | H16 | 132.3° | 157.3° |
| C21 | C19 | C20 | C22 | 0.3° | 1.1° |
| C19 | C21 | C24 | H9 | 180.0° | 180.0° |
| C19 | C21 | C24 | C23 | 0.2° | 0.1° |
| C19 | C21 | C24 | CL01 | 180.0° | 180.0° |
| C21 | C19 | N09 | H16 | 47.4° | 21.6° |
| C20 | C22 | C23 | H10 | 180.0° | 179.9° |
| C20 | C22 | C23 | C24 | 0.1° | 0.0° |
| C20 | C22 | C23 | S03 | 180.0° | 179.9° |
| C21 | C24 | C23 | C22 | 0.0° | 0.3° |
| C21 | C24 | C23 | CL01 | 179.9° | 179.9° |
| C21 | C24 | C23 | S03 | 180.0° | 179.6° |
| C22 | C23 | C24 | S03 | 180.0° | 180.0° |
| C22 | C23 | C24 | CL01 | 179.9° | 179.6° |
| C22 | C23 | S03 | O06 | 18.6° | 131.5° |
| C22 | C23 | S03 | O07 | 130.5° | 1.4° |
| C22 | C23 | S03 | N10 | 105.7° | 115.0° |
| C24 | C23 | S03 | O06 | 161.4° | 48.5° |
| C24 | C23 | S03 | O07 | 49.5° | 178.6° |
| C24 | C23 | S03 | N10 | 74.3° | 65.1° |
| C23 | C24 | C21 | H9 | 179.8° | 179.9° |
| C24 | C23 | C22 | H10 | 179.9° | 180.0° |
| CL01 | C24 | C23 | S03 | 0.1° | 0.4° |
| CL01 | C24 | C21 | H9 | 0.1° | 0.0° |
| C23 | S03 | O06 | O07 | 118.0° | 122.9° |
| C23 | S03 | O06 | N10 | 124.0° | 114.1° |
| C23 | S03 | O07 | N10 | 123.5° | 114.1° |
| S03 | C23 | C22 | H10 | 0.0° | 0.0° |
| C23 | S03 | N10 | H17 | 180.0° | 0.0° |
| C23 | S03 | N10 | H18 | 60.0° | 180.0° |
| O06 | S03 | O07 | N10 | 118.0° | 123.0° |
| O06 | S03 | N10 | H17 | 55.4° | 113.5° |
| O06 | S03 | N10 | H18 | 64.6° | 66.5° |
| O07 | S03 | N10 | H17 | 56.3° | 113.5° |
| O07 | S03 | N10 | H18 | 176.3° | 66.5° |
| S03 | N10 | H17 | H18 | 120.0° | 180.0° |
| H1 | C11 | C12 | H2 | 52.3° | 44.4° |
| H1 | C11 | C14 | H4 | 124.3° | 0.2° |
| H1 | C11 | C14 | H5 | 4.7° | 122.7° |
| H1 | C11 | C16 | H8 | 180.0° | 179.6° |
| H2 | C12 | C15 | H6 | 61.0° | 60.4° |
| H2 | C12 | C15 | H7 | 65.3° | 67.3° |
| H2 | C12 | C17 | H11 | 10.8° | 19.4° |
| H3 | C13 | C14 | H4 | 96.9° | 44.7° |
| H3 | C13 | C14 | H5 | 22.7° | 78.3° |
| H3 | C13 | C15 | H6 | 61.3° | 60.3° |
| H3 | C13 | C15 | H7 | 65.0° | 67.5° |
| H3 | C13 | C18 | H13 | 29.7° | 19.8° |
| H8 | C16 | N08 | H15 | 56.0° | 1.8° |
| H8 | C16 | N09 | H16 | 135.6° | 10.0° |
| H11 | C17 | C18 | H13 | 5.7° | 0.2° |
