A1IXF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | sing | 1.51Å | 1.52Å | |
| N22 | C23 | doub | 1.29Å | 1.37Å | Aromatic |
| N22 | N21 | sing | 1.26Å | 1.46Å | Aromatic |
| C23 | S25 | sing | 1.76Å | 1.64Å | Aromatic |
| N21 | C20 | doub | 1.30Å | 1.34Å | Aromatic |
| S25 | C20 | sing | 1.71Å | 1.66Å | Aromatic |
| C20 | N19 | sing | 1.39Å | 1.44Å | |
| N19 | C17 | sing | 1.35Å | 1.43Å | |
| O18 | C17 | doub | 1.21Å | 1.18Å | |
| C17 | C16 | sing | 1.51Å | 1.53Å | |
| C16 | N15 | sing | 1.47Å | 1.45Å | |
| O02 | C01 | sing | 1.45Å | 1.39Å | |
| O02 | C03 | sing | 1.34Å | 1.39Å | |
| N15 | C05 | sing | 1.47Å | 1.54Å | |
| C03 | C05 | sing | 1.52Å | 1.54Å | |
| C03 | O04 | doub | 1.21Å | 1.19Å | |
| C05 | C06 | sing | 1.52Å | 1.49Å | |
| C05 | C14 | sing | 1.52Å | 1.48Å | |
| C12 | C11 | sing | 1.54Å | 1.53Å | |
| C06 | C07 | sing | 1.52Å | 1.54Å | |
| C14 | C11 | sing | 1.52Å | 1.53Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C11 | O10 | sing | 1.41Å | 1.47Å | |
| C11 | C13 | sing | 1.55Å | 1.52Å | |
| C07 | O10 | sing | 1.41Å | 1.48Å | |
| C07 | C09 | sing | 1.55Å | 1.54Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.10Å | 1.10Å | |
| C06 | H11 | sing | 1.10Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.10Å | 1.10Å | |
| C14 | H22 | sing | 1.10Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| N15 | H25 | sing | 1.01Å | 1.00Å | |
| N19 | H27 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | N22 | 121.4° | 126.2° |
| C24 | C23 | S25 | 126.0° | 126.1° |
| C23 | C24 | H4 | 109.5° | 109.4° |
| C23 | C24 | H5 | 109.5° | 109.4° |
| C23 | C24 | H6 | 109.5° | 109.5° |
| C23 | N22 | N21 | 111.2° | 116.6° |
| N22 | C23 | S25 | 112.6° | 107.7° |
| N22 | N21 | C20 | 109.0° | 117.7° |
| C23 | S25 | C20 | 92.8° | 89.3° |
| N21 | C20 | S25 | 114.5° | 108.7° |
| N21 | C20 | N19 | 119.2° | 125.6° |
| S25 | C20 | N19 | 126.3° | 125.7° |
| C20 | N19 | C17 | 120.4° | 120.0° |
| C20 | N19 | H27 | 119.8° | 119.9° |
| N19 | C17 | O18 | 120.4° | 120.0° |
| N19 | C17 | C16 | 116.3° | 120.0° |
| C17 | N19 | H27 | 119.8° | 120.0° |
| O18 | C17 | C16 | 123.2° | 120.0° |
| C17 | C16 | N15 | 107.9° | 109.5° |
| C17 | C16 | H23 | 109.9° | 109.5° |
| C17 | C16 | H24 | 109.9° | 109.5° |
| C16 | N15 | C05 | 120.4° | 111.0° |
| N15 | C16 | H23 | 109.9° | 109.4° |
| N15 | C16 | H24 | 109.9° | 109.5° |
| C16 | N15 | H25 | 106.7° | 111.0° |
| C01 | O02 | C03 | 117.1° | 117.0° |
| O02 | C01 | H7 | 109.5° | 109.4° |
| O02 | C01 | H8 | 109.5° | 109.5° |
| O02 | C01 | H9 | 109.5° | 109.5° |
| O02 | C03 | C05 | 122.5° | 120.0° |
| O02 | C03 | O04 | 116.7° | 120.0° |
| N15 | C05 | C03 | 113.4° | 107.3° |
| N15 | C05 | C06 | 116.1° | 111.1° |
| N15 | C05 | C14 | 100.0° | 111.1° |
| C05 | N15 | H25 | 106.6° | 111.0° |
| C05 | C03 | O04 | 120.8° | 120.0° |
| C03 | C05 | C06 | 108.2° | 107.9° |
| C03 | C05 | C14 | 105.8° | 108.0° |
| C06 | C05 | C14 | 112.8° | 111.2° |
| C05 | C06 | C07 | 117.3° | 113.2° |
| C05 | C06 | H10 | 107.5° | 109.1° |
| C05 | C06 | H11 | 107.5° | 109.1° |
| C05 | C14 | C11 | 113.3° | 113.2° |
| C05 | C14 | H21 | 108.5° | 109.1° |
| C05 | C14 | H22 | 108.5° | 109.1° |
| C12 | C11 | C14 | 115.4° | 110.2° |
| C12 | C11 | O10 | 111.3° | 111.0° |
| C12 | C11 | C13 | 105.5° | 106.7° |
| C11 | C12 | H18 | 109.5° | 109.4° |
| C11 | C12 | H19 | 109.5° | 109.5° |
| C11 | C12 | H20 | 109.5° | 109.4° |
| C06 | C07 | C08 | 109.6° | 110.2° |
| C06 | C07 | O10 | 114.3° | 113.5° |
| C06 | C07 | C09 | 108.3° | 107.3° |
| C07 | C06 | H10 | 107.5° | 109.1° |
| C07 | C06 | H11 | 107.5° | 109.0° |
| C14 | C11 | O10 | 109.4° | 113.5° |
| C14 | C11 | C13 | 105.1° | 107.3° |
| C11 | C14 | H21 | 108.5° | 109.1° |
| C11 | C14 | H22 | 108.5° | 109.1° |
| C08 | C07 | O10 | 110.1° | 111.0° |
| C08 | C07 | C09 | 107.8° | 106.7° |
| C07 | C08 | H12 | 109.5° | 109.5° |
| C07 | C08 | H13 | 109.5° | 109.5° |
| C07 | C08 | H14 | 109.4° | 109.5° |
| O10 | C11 | C13 | 109.8° | 107.7° |
| C11 | O10 | C07 | 118.6° | 123.9° |
| C11 | C13 | H1 | 109.5° | 109.5° |
| C11 | C13 | H2 | 109.5° | 109.5° |
| C11 | C13 | H3 | 109.5° | 109.5° |
| O10 | C07 | C09 | 106.5° | 107.7° |
| C07 | C09 | H15 | 109.5° | 109.5° |
| C07 | C09 | H16 | 109.4° | 109.4° |
| C07 | C09 | H17 | 109.5° | 109.5° |
| H1 | C13 | H2 | 109.5° | 109.4° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.4° | 109.4° |
| H4 | C24 | H5 | 109.4° | 109.4° |
| H4 | C24 | H6 | 109.5° | 109.5° |
| H5 | C24 | H6 | 109.4° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H10 | C06 | H11 | 109.5° | 107.2° |
| H12 | C08 | H13 | 109.5° | 109.4° |
| H12 | C08 | H14 | 109.5° | 109.4° |
| H13 | C08 | H14 | 109.5° | 109.5° |
| H15 | C09 | H16 | 109.5° | 109.5° |
| H15 | C09 | H17 | 109.5° | 109.5° |
| H16 | C09 | H17 | 109.5° | 109.4° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| H18 | C12 | H20 | 109.5° | 109.5° |
| H19 | C12 | H20 | 109.4° | 109.5° |
| H21 | C14 | H22 | 109.5° | 107.2° |
| H23 | C16 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | N22 | S25 | 179.9° | 179.8° |
| C24 | C23 | N22 | N21 | 179.9° | 179.9° |
| C24 | C23 | S25 | C20 | 179.6° | 180.0° |
| C23 | C24 | H4 | H5 | 120.0° | 119.9° |
| C23 | C24 | H4 | H6 | 120.0° | 120.0° |
| C23 | C24 | H5 | H6 | 120.0° | 120.0° |
| C23 | N22 | N21 | C20 | 0.7° | 0.1° |
| N22 | C23 | S25 | C20 | 0.3° | 0.3° |
| N22 | C23 | C24 | H4 | 0.0° | 90.2° |
| N22 | C23 | C24 | H5 | 120.0° | 29.7° |
| N22 | C23 | C24 | H6 | 120.0° | 149.7° |
| N21 | N22 | C23 | S25 | 0.2° | 0.2° |
| N22 | N21 | C20 | S25 | 1.0° | 0.3° |
| N22 | N21 | C20 | N19 | 179.9° | 180.0° |
| C23 | S25 | C20 | N21 | 0.8° | 0.3° |
| C23 | S25 | C20 | N19 | 179.8° | 180.0° |
| S25 | C23 | C24 | H4 | 179.9° | 90.0° |
| S25 | C23 | C24 | H5 | 60.1° | 150.0° |
| S25 | C23 | C24 | H6 | 59.9° | 30.0° |
| N21 | C20 | S25 | N19 | 179.0° | 179.7° |
| N21 | C20 | N19 | C17 | 171.1° | 0.1° |
| N21 | C20 | N19 | H27 | 8.9° | 180.0° |
| S25 | C20 | N19 | C17 | 10.0° | 179.7° |
| S25 | C20 | N19 | H27 | 170.0° | 0.3° |
| C20 | N19 | C17 | H27 | 180.0° | 180.0° |
| C20 | N19 | C17 | O18 | 0.5° | 0.0° |
| C20 | N19 | C17 | C16 | 178.1° | 180.0° |
| N19 | C17 | O18 | C16 | 177.5° | 180.0° |
| N19 | C17 | C16 | N15 | 151.7° | 180.0° |
| N19 | C17 | C16 | H23 | 31.9° | 60.0° |
| N19 | C17 | C16 | H24 | 88.6° | 60.0° |
| O18 | C17 | C16 | N15 | 25.9° | 0.0° |
| O18 | C17 | C16 | H23 | 145.6° | 120.0° |
| O18 | C17 | C16 | H24 | 93.8° | 120.0° |
| O18 | C17 | N19 | H27 | 179.5° | 180.0° |
| C17 | C16 | N15 | H23 | 119.7° | 120.0° |
| C17 | C16 | N15 | H24 | 119.8° | 120.0° |
| C17 | C16 | N15 | C05 | 79.9° | 174.1° |
| C17 | C16 | H23 | H24 | 120.8° | 120.0° |
| C17 | C16 | N15 | H25 | 158.5° | 61.9° |
| C16 | C17 | N19 | H27 | 1.9° | 0.0° |
| C16 | N15 | C05 | H25 | 121.5° | 123.9° |
| C16 | N15 | C05 | C03 | 67.6° | 62.6° |
| C16 | N15 | C05 | C06 | 58.6° | 55.2° |
| C16 | N15 | C05 | C14 | 179.8° | 179.5° |
| N15 | C16 | H23 | H24 | 120.7° | 120.0° |
| C01 | O02 | C03 | C05 | 64.2° | 180.0° |
| C01 | O02 | C03 | O04 | 116.1° | 0.1° |
| O02 | C01 | H7 | H8 | 120.0° | 120.0° |
| O02 | C01 | H7 | H9 | 120.0° | 120.0° |
| O02 | C01 | H8 | H9 | 120.0° | 120.0° |
| O02 | C03 | C05 | N15 | 55.1° | 35.5° |
| O02 | C03 | C05 | O04 | 179.7° | 179.9° |
| O02 | C03 | C05 | C06 | 75.2° | 155.4° |
| O02 | C03 | C05 | C14 | 163.7° | 84.4° |
| C03 | O02 | C01 | H7 | 180.0° | 180.0° |
| C03 | O02 | C01 | H8 | 60.0° | 60.0° |
| C03 | O02 | C01 | H9 | 60.0° | 60.0° |
| N15 | C05 | C03 | C06 | 130.3° | 119.9° |
| N15 | C05 | C03 | C14 | 108.6° | 119.9° |
| N15 | C05 | C03 | O04 | 124.6° | 144.6° |
| N15 | C05 | C06 | C14 | 114.5° | 124.3° |
| N15 | C05 | C06 | C07 | 75.4° | 74.4° |
| N15 | C05 | C14 | C11 | 70.5° | 74.3° |
| N15 | C05 | C06 | H10 | 163.4° | 164.0° |
| N15 | C05 | C06 | H11 | 45.7° | 47.2° |
| N15 | C05 | C14 | H21 | 50.1° | 47.3° |
| N15 | C05 | C14 | H22 | 168.9° | 164.1° |
| C05 | N15 | C16 | H23 | 39.8° | 54.1° |
| C05 | N15 | C16 | H24 | 160.3° | 65.8° |
| C03 | C05 | C06 | C14 | 116.7° | 118.2° |
| C03 | C05 | C06 | C07 | 155.8° | 168.2° |
| C03 | C05 | C14 | C11 | 171.5° | 168.2° |
| C03 | C05 | C06 | H10 | 34.7° | 46.6° |
| C03 | C05 | C06 | H11 | 83.1° | 70.3° |
| C03 | C05 | C14 | H21 | 67.9° | 70.2° |
| C03 | C05 | C14 | H22 | 51.0° | 46.6° |
| C03 | C05 | N15 | H25 | 170.8° | 173.4° |
| O04 | C03 | C05 | C06 | 105.1° | 24.7° |
| O04 | C03 | C05 | C14 | 16.0° | 95.5° |
| C05 | C06 | C07 | H10 | 121.1° | 121.6° |
| C05 | C06 | C07 | H11 | 121.1° | 121.6° |
| C06 | C05 | C14 | C11 | 53.4° | 50.0° |
| C05 | C06 | C07 | C08 | 94.7° | 83.0° |
| C05 | C06 | C07 | O10 | 29.4° | 42.2° |
| C05 | C06 | C07 | C09 | 148.0° | 161.1° |
| C05 | C06 | H10 | H11 | 116.4° | 118.0° |
| C06 | C05 | C14 | H21 | 174.0° | 171.6° |
| C06 | C05 | C14 | H22 | 67.1° | 71.6° |
| C06 | C05 | N15 | H25 | 63.0° | 68.8° |
| C05 | C14 | C11 | C12 | 69.4° | 83.0° |
| C14 | C05 | C06 | C07 | 39.1° | 50.0° |
| C05 | C14 | C11 | H21 | 120.6° | 121.6° |
| C05 | C14 | C11 | H22 | 120.6° | 121.6° |
| C05 | C14 | C11 | O10 | 57.0° | 42.3° |
| C05 | C14 | C11 | C13 | 174.9° | 161.2° |
| C14 | C05 | C06 | H10 | 82.0° | 71.6° |
| C14 | C05 | C06 | H11 | 160.2° | 171.5° |
| C05 | C14 | H21 | H22 | 118.2° | 118.0° |
| C14 | C05 | N15 | H25 | 58.6° | 55.6° |
| C12 | C11 | C14 | O10 | 126.5° | 125.2° |
| C12 | C11 | C14 | C13 | 115.7° | 115.8° |
| C12 | C11 | O10 | C13 | 116.4° | 116.5° |
| C12 | C11 | O10 | C07 | 80.5° | 87.4° |
| C12 | C11 | C13 | H1 | 180.0° | 59.3° |
| C12 | C11 | C13 | H2 | 60.0° | 60.7° |
| C12 | C11 | C13 | H3 | 60.0° | 179.3° |
| C11 | C12 | H18 | H19 | 120.0° | 120.0° |
| C11 | C12 | H18 | H20 | 120.0° | 120.0° |
| C11 | C12 | H19 | H20 | 120.0° | 120.0° |
| C12 | C11 | C14 | H21 | 51.2° | 38.7° |
| C12 | C11 | C14 | H22 | 170.0° | 155.4° |
| C06 | C07 | C08 | O10 | 126.6° | 126.7° |
| C06 | C07 | C08 | C09 | 117.7° | 116.2° |
| C06 | C07 | O10 | C11 | 35.1° | 37.4° |
| C06 | C07 | O10 | C09 | 119.6° | 118.7° |
| C07 | C06 | H10 | H11 | 116.4° | 117.9° |
| C06 | C07 | C08 | H12 | 180.0° | 67.0° |
| C06 | C07 | C08 | H13 | 60.0° | 173.0° |
| C06 | C07 | C08 | H14 | 60.0° | 53.0° |
| C06 | C07 | C09 | H15 | 180.0° | 60.0° |
| C06 | C07 | C09 | H16 | 60.0° | 179.9° |
| C06 | C07 | C09 | H17 | 60.0° | 60.0° |
| C14 | C11 | O10 | C13 | 114.8° | 118.7° |
| C14 | C11 | O10 | C07 | 48.2° | 37.4° |
| C14 | C11 | C13 | H1 | 57.6° | 177.4° |
| C14 | C11 | C13 | H2 | 177.7° | 57.4° |
| C14 | C11 | C13 | H3 | 62.4° | 62.6° |
| C14 | C11 | C12 | H18 | 180.0° | 74.8° |
| C14 | C11 | C12 | H19 | 60.0° | 45.2° |
| C14 | C11 | C12 | H20 | 60.0° | 165.2° |
| C11 | C14 | H21 | H22 | 118.2° | 117.9° |
| C08 | C07 | O10 | C11 | 88.8° | 87.4° |
| C08 | C07 | O10 | C09 | 116.5° | 116.5° |
| C08 | C07 | C06 | H10 | 144.2° | 155.3° |
| C08 | C07 | C06 | H11 | 26.4° | 38.5° |
| C07 | C08 | H12 | H13 | 120.0° | 120.0° |
| C07 | C08 | H12 | H14 | 120.0° | 120.0° |
| C07 | C08 | H13 | H14 | 120.0° | 120.0° |
| C08 | C07 | C09 | H15 | 61.5° | 58.1° |
| C08 | C07 | C09 | H16 | 178.5° | 62.0° |
| C08 | C07 | C09 | H17 | 58.5° | 178.1° |
| C11 | O10 | C07 | C09 | 154.7° | 156.0° |
| O10 | C11 | C13 | H1 | 59.9° | 60.1° |
| O10 | C11 | C13 | H2 | 60.1° | 180.0° |
| O10 | C11 | C13 | H3 | 179.9° | 60.0° |
| O10 | C11 | C12 | H18 | 54.5° | 51.8° |
| O10 | C11 | C12 | H19 | 65.5° | 171.8° |
| O10 | C11 | C12 | H20 | 174.6° | 68.2° |
| O10 | C11 | C14 | H21 | 177.6° | 163.9° |
| O10 | C11 | C14 | H22 | 63.5° | 79.3° |
| C13 | C11 | O10 | C07 | 163.0° | 156.1° |
| C11 | C13 | H1 | H2 | 120.0° | 120.0° |
| C11 | C13 | H1 | H3 | 120.0° | 120.1° |
| C11 | C13 | H2 | H3 | 120.0° | 120.1° |
| C13 | C11 | C12 | H18 | 64.6° | 168.9° |
| C13 | C11 | C12 | H19 | 175.4° | 71.1° |
| C13 | C11 | C12 | H20 | 55.5° | 49.0° |
| C13 | C11 | C14 | H21 | 64.5° | 77.2° |
| C13 | C11 | C14 | H22 | 54.3° | 39.6° |
| O10 | C07 | C06 | H10 | 91.7° | 79.4° |
| O10 | C07 | C06 | H11 | 150.5° | 163.8° |
| O10 | C07 | C08 | H12 | 53.4° | 59.7° |
| O10 | C07 | C08 | H13 | 173.4° | 60.3° |
| O10 | C07 | C08 | H14 | 66.6° | 179.7° |
| O10 | C07 | C09 | H15 | 56.6° | 177.4° |
| O10 | C07 | C09 | H16 | 63.4° | 57.4° |
| O10 | C07 | C09 | H17 | 176.6° | 62.6° |
| C09 | C07 | C06 | H10 | 26.8° | 39.5° |
| C09 | C07 | C06 | H11 | 90.9° | 77.3° |
| C09 | C07 | C08 | H12 | 62.3° | 176.8° |
| C09 | C07 | C08 | H13 | 57.7° | 56.8° |
| C09 | C07 | C08 | H14 | 177.7° | 63.2° |
| C07 | C09 | H15 | H16 | 120.0° | 120.0° |
| C07 | C09 | H15 | H17 | 120.0° | 120.1° |
| C07 | C09 | H16 | H17 | 120.0° | 120.0° |
| H1 | C13 | H2 | H3 | 120.0° | 119.9° |
| H4 | C24 | H5 | H6 | 120.0° | 120.1° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H12 | C08 | H13 | H14 | 120.0° | 119.9° |
| H15 | C09 | H16 | H17 | 120.0° | 120.0° |
| H18 | C12 | H19 | H20 | 120.0° | 120.0° |
| H23 | C16 | N15 | H25 | 81.7° | 178.1° |
| H24 | C16 | N15 | H25 | 38.8° | 58.1° |
