A1DJL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | C30 | sing | 1.53Å | 1.53Å | |
| C14 | O6 | sing | 1.43Å | 1.40Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C16 | O6 | sing | 1.43Å | 1.40Å | |
| C16 | C30 | sing | 1.53Å | 1.52Å | |
| N1 | C30 | sing | 1.47Å | 1.46Å | |
| C13 | O5 | sing | 1.43Å | 1.41Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| O5 | C10 | sing | 1.43Å | 1.41Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | O4 | sing | 1.43Å | 1.41Å | |
| O4 | C8 | sing | 1.43Å | 1.41Å | |
| C7 | O3 | sing | 1.43Å | 1.40Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| O3 | C4 | sing | 1.43Å | 1.40Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C31 | H23 | sing | 1.09Å | 1.10Å | |
| C31 | H24 | sing | 1.09Å | 1.10Å | |
| C31 | H25 | sing | 1.09Å | 1.10Å | |
| N1 | H26 | sing | 1.01Å | 1.00Å | |
| N1 | H27 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C30 | C16 | 111.6° | 109.5° |
| C31 | C30 | N1 | 112.4° | 109.5° |
| C31 | C30 | H22 | 107.7° | 109.5° |
| C30 | C31 | H23 | 109.5° | 109.4° |
| C30 | C31 | H24 | 109.5° | 109.4° |
| C30 | C31 | H25 | 109.5° | 109.5° |
| O6 | C14 | C13 | 108.3° | 109.5° |
| C14 | O6 | C16 | 113.5° | 114.0° |
| O6 | C14 | H18 | 109.8° | 109.4° |
| O6 | C14 | H19 | 109.8° | 109.4° |
| C14 | C13 | O5 | 108.0° | 109.5° |
| C14 | C13 | C15 | 113.3° | 109.5° |
| C14 | C13 | H14 | 108.1° | 109.4° |
| C13 | C14 | H18 | 109.8° | 109.5° |
| C13 | C14 | H19 | 109.7° | 109.5° |
| O6 | C16 | C30 | 107.9° | 109.5° |
| O6 | C16 | H20 | 109.9° | 109.4° |
| O6 | C16 | H21 | 109.8° | 109.5° |
| C16 | C30 | N1 | 108.6° | 109.5° |
| C30 | C16 | H20 | 109.9° | 109.5° |
| C30 | C16 | H21 | 109.9° | 109.5° |
| C16 | C30 | H22 | 107.8° | 109.4° |
| N1 | C30 | H22 | 108.6° | 109.4° |
| C30 | N1 | H26 | 109.5° | 110.9° |
| C30 | N1 | H27 | 109.4° | 111.0° |
| O5 | C13 | C15 | 109.5° | 109.5° |
| C13 | O5 | C10 | 116.5° | 114.0° |
| O5 | C13 | H14 | 109.8° | 109.4° |
| C15 | C13 | H14 | 108.1° | 109.5° |
| C13 | C15 | H15 | 109.5° | 109.4° |
| C13 | C15 | H16 | 109.5° | 109.5° |
| C13 | C15 | H17 | 109.5° | 109.5° |
| O5 | C10 | C11 | 112.2° | 109.5° |
| O5 | C10 | H12 | 108.8° | 109.4° |
| O5 | C10 | H13 | 108.8° | 109.6° |
| C12 | C11 | C10 | 114.1° | 109.4° |
| C12 | C11 | O4 | 109.6° | 109.5° |
| C12 | C11 | H8 | 108.4° | 109.4° |
| C11 | C12 | H9 | 109.5° | 109.4° |
| C11 | C12 | H10 | 109.5° | 109.5° |
| C11 | C12 | H11 | 109.5° | 109.5° |
| C10 | C11 | O4 | 106.0° | 109.5° |
| C10 | C11 | H8 | 108.5° | 109.5° |
| C11 | C10 | H12 | 108.8° | 109.4° |
| C11 | C10 | H13 | 108.8° | 109.5° |
| C11 | O4 | C8 | 118.2° | 114.0° |
| O4 | C11 | H8 | 110.2° | 109.5° |
| O4 | C8 | C7 | 111.4° | 109.5° |
| O4 | C8 | H6 | 109.0° | 109.5° |
| O4 | C8 | H7 | 109.0° | 109.5° |
| O3 | C7 | C8 | 109.9° | 109.5° |
| C7 | O3 | C4 | 117.2° | 114.0° |
| O3 | C7 | H4 | 109.3° | 109.5° |
| O3 | C7 | H5 | 109.4° | 109.5° |
| C8 | C7 | H4 | 109.4° | 109.4° |
| C8 | C7 | H5 | 109.4° | 109.4° |
| C7 | C8 | H6 | 109.0° | 109.5° |
| C7 | C8 | H7 | 109.0° | 109.5° |
| O3 | C4 | H1 | 109.5° | 109.5° |
| O3 | C4 | H2 | 109.5° | 109.4° |
| O3 | C4 | H3 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H11 | 109.4° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.4° | 109.4° |
| H15 | C15 | H17 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.4° |
| H20 | C16 | H21 | 109.5° | 109.5° |
| H23 | C31 | H24 | 109.5° | 109.5° |
| H23 | C31 | H25 | 109.5° | 109.5° |
| H24 | C31 | H25 | 109.5° | 109.5° |
| H26 | N1 | H27 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C30 | C16 | O6 | 50.2° | 55.0° |
| C31 | C30 | C16 | N1 | 124.5° | 120.1° |
| C31 | C30 | C16 | H22 | 118.0° | 120.0° |
| C31 | C30 | N1 | H22 | 119.0° | 120.0° |
| C31 | C30 | C16 | H20 | 170.0° | 64.9° |
| C31 | C30 | C16 | H21 | 69.5° | 175.0° |
| C30 | C31 | H23 | H24 | 120.0° | 120.0° |
| C30 | C31 | H23 | H25 | 120.0° | 120.0° |
| C30 | C31 | H24 | H25 | 120.0° | 120.0° |
| C31 | C30 | N1 | H26 | 180.0° | 64.0° |
| C31 | C30 | N1 | H27 | 60.0° | 59.9° |
| O6 | C14 | C13 | H18 | 119.8° | 120.0° |
| O6 | C14 | C13 | H19 | 119.8° | 120.0° |
| C14 | O6 | C16 | C30 | 172.5° | 180.0° |
| O6 | C14 | C13 | O5 | 114.7° | 65.0° |
| O6 | C14 | C13 | C15 | 123.9° | 55.0° |
| O6 | C14 | C13 | H14 | 4.0° | 175.0° |
| O6 | C14 | H18 | H19 | 120.5° | 119.9° |
| C14 | O6 | C16 | H20 | 52.7° | 60.0° |
| C14 | O6 | C16 | H21 | 67.8° | 60.0° |
| C13 | C14 | O6 | C16 | 90.9° | 180.0° |
| C14 | C13 | O5 | C15 | 123.7° | 120.0° |
| C14 | C13 | O5 | H14 | 117.7° | 120.0° |
| C14 | C13 | C15 | H14 | 119.8° | 120.0° |
| C14 | C13 | O5 | C10 | 157.4° | 149.9° |
| C14 | C13 | C15 | H15 | 180.0° | 60.0° |
| C14 | C13 | C15 | H16 | 60.0° | 60.0° |
| C14 | C13 | C15 | H17 | 60.0° | 179.9° |
| C13 | C14 | H18 | H19 | 120.5° | 120.1° |
| O6 | C16 | C30 | H20 | 119.8° | 119.9° |
| O6 | C16 | C30 | H21 | 119.7° | 120.0° |
| O6 | C16 | C30 | N1 | 174.7° | 65.1° |
| C16 | O6 | C14 | H18 | 149.3° | 60.0° |
| C16 | O6 | C14 | H19 | 29.0° | 60.0° |
| O6 | C16 | H20 | H21 | 120.7° | 120.0° |
| O6 | C16 | C30 | H22 | 67.8° | 175.0° |
| C16 | C30 | N1 | H22 | 116.9° | 119.9° |
| C30 | C16 | H20 | H21 | 120.7° | 120.0° |
| C16 | C30 | C31 | H23 | 180.0° | 60.0° |
| C16 | C30 | C31 | H24 | 60.0° | 60.0° |
| C16 | C30 | C31 | H25 | 60.0° | 180.0° |
| C16 | C30 | N1 | H26 | 56.0° | 56.1° |
| C16 | C30 | N1 | H27 | 64.0° | 180.0° |
| N1 | C30 | C16 | H20 | 65.5° | 175.0° |
| N1 | C30 | C16 | H21 | 54.9° | 55.0° |
| N1 | C30 | C31 | H23 | 57.6° | 60.0° |
| N1 | C30 | C31 | H24 | 62.3° | 180.0° |
| N1 | C30 | C31 | H25 | 177.6° | 59.9° |
| C30 | N1 | H26 | H27 | 120.0° | 123.9° |
| O5 | C13 | C15 | H14 | 119.6° | 120.0° |
| C13 | O5 | C10 | C11 | 95.5° | 180.0° |
| C13 | O5 | C10 | H12 | 24.9° | 60.1° |
| C13 | O5 | C10 | H13 | 144.0° | 60.0° |
| O5 | C13 | C15 | H15 | 59.5° | 180.0° |
| O5 | C13 | C15 | H16 | 179.4° | 60.0° |
| O5 | C13 | C15 | H17 | 60.6° | 60.0° |
| O5 | C13 | C14 | H18 | 125.4° | 175.0° |
| O5 | C13 | C14 | H19 | 5.1° | 55.0° |
| C15 | C13 | O5 | C10 | 78.9° | 90.1° |
| C13 | C15 | H15 | H16 | 120.0° | 120.0° |
| C13 | C15 | H15 | H17 | 120.0° | 120.0° |
| C13 | C15 | H16 | H17 | 120.0° | 120.0° |
| C15 | C13 | C14 | H18 | 4.0° | 65.0° |
| C15 | C13 | C14 | H19 | 116.3° | 175.0° |
| O5 | C10 | C11 | C12 | 43.9° | 55.1° |
| O5 | C10 | C11 | H12 | 120.4° | 119.9° |
| O5 | C10 | C11 | H13 | 120.4° | 120.1° |
| O5 | C10 | C11 | O4 | 164.7° | 64.9° |
| O5 | C10 | C11 | H8 | 77.1° | 175.0° |
| O5 | C10 | H12 | H13 | 118.7° | 120.1° |
| C10 | O5 | C13 | H14 | 39.7° | 30.0° |
| C12 | C11 | C10 | O4 | 120.8° | 120.0° |
| C12 | C11 | C10 | H8 | 121.0° | 119.9° |
| C12 | C11 | O4 | H8 | 119.3° | 120.0° |
| C12 | C11 | O4 | C8 | 81.3° | 90.0° |
| C11 | C12 | H9 | H10 | 120.0° | 120.0° |
| C11 | C12 | H9 | H11 | 120.0° | 120.0° |
| C11 | C12 | H10 | H11 | 120.0° | 120.0° |
| C12 | C11 | C10 | H12 | 164.3° | 175.0° |
| C12 | C11 | C10 | H13 | 76.5° | 65.0° |
| C10 | C11 | O4 | H8 | 117.1° | 120.1° |
| C10 | C11 | O4 | C8 | 155.1° | 150.0° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | H10 | 60.0° | 60.0° |
| C10 | C11 | C12 | H11 | 60.0° | 60.0° |
| C11 | C10 | H12 | H13 | 118.7° | 120.0° |
| C11 | O4 | C8 | C7 | 101.9° | 180.0° |
| C11 | O4 | C8 | H6 | 18.4° | 60.0° |
| C11 | O4 | C8 | H7 | 137.8° | 60.0° |
| O4 | C11 | C12 | H9 | 61.3° | 60.0° |
| O4 | C11 | C12 | H10 | 58.7° | 60.0° |
| O4 | C11 | C12 | H11 | 178.7° | 180.0° |
| O4 | C11 | C10 | H12 | 74.9° | 55.0° |
| O4 | C11 | C10 | H13 | 44.2° | 175.0° |
| O4 | C8 | C7 | O3 | 53.4° | 65.0° |
| O4 | C8 | C7 | H6 | 120.3° | 120.0° |
| O4 | C8 | C7 | H7 | 120.3° | 120.0° |
| O4 | C8 | C7 | H4 | 173.4° | 55.0° |
| O4 | C8 | C7 | H5 | 66.7° | 175.0° |
| O4 | C8 | H6 | H7 | 119.1° | 120.0° |
| C8 | O4 | C11 | H8 | 38.0° | 30.0° |
| O3 | C7 | C8 | H4 | 120.1° | 120.0° |
| O3 | C7 | C8 | H5 | 120.1° | 120.0° |
| C7 | O3 | C4 | H1 | 180.0° | 180.0° |
| C7 | O3 | C4 | H2 | 60.0° | 60.1° |
| C7 | O3 | C4 | H3 | 60.0° | 59.9° |
| O3 | C7 | H4 | H5 | 119.8° | 120.1° |
| O3 | C7 | C8 | H6 | 173.7° | 175.0° |
| O3 | C7 | C8 | H7 | 66.9° | 54.9° |
| C8 | C7 | O3 | C4 | 83.8° | 180.0° |
| C8 | C7 | H4 | H5 | 119.8° | 119.9° |
| C7 | C8 | H6 | H7 | 119.1° | 120.0° |
| O3 | C4 | H1 | H2 | 120.0° | 120.0° |
| O3 | C4 | H1 | H3 | 120.0° | 120.1° |
| O3 | C4 | H2 | H3 | 120.0° | 120.0° |
| C4 | O3 | C7 | H4 | 36.3° | 60.0° |
| C4 | O3 | C7 | H5 | 156.2° | 60.1° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H4 | C7 | C8 | H6 | 66.3° | 65.0° |
| H4 | C7 | C8 | H7 | 53.1° | 175.0° |
| H5 | C7 | C8 | H6 | 53.6° | 55.0° |
| H5 | C7 | C8 | H7 | 173.0° | 65.0° |
| H8 | C11 | C12 | H9 | 59.0° | 60.0° |
| H8 | C11 | C12 | H10 | 179.0° | 180.0° |
| H8 | C11 | C12 | H11 | 61.0° | 60.0° |
| H8 | C11 | C10 | H12 | 43.3° | 65.1° |
| H8 | C11 | C10 | H13 | 162.5° | 54.9° |
| H9 | C12 | H10 | H11 | 120.0° | 120.0° |
| H14 | C13 | C15 | H15 | 60.1° | 60.0° |
| H14 | C13 | C15 | H16 | 59.8° | 180.0° |
| H14 | C13 | C15 | H17 | 179.8° | 59.9° |
| H14 | C13 | C14 | H18 | 115.8° | 55.0° |
| H14 | C13 | C14 | H19 | 123.8° | 65.0° |
| H15 | C15 | H16 | H17 | 120.0° | 120.0° |
| H20 | C16 | C30 | H22 | 52.0° | 55.1° |
| H21 | C16 | C30 | H22 | 172.4° | 64.9° |
| H22 | C30 | C31 | H23 | 61.9° | 180.0° |
| H22 | C30 | C31 | H24 | 178.1° | 60.0° |
| H22 | C30 | C31 | H25 | 58.1° | 60.0° |
| H22 | C30 | N1 | H26 | 61.0° | 176.0° |
| H22 | C30 | N1 | H27 | 179.0° | 60.1° |
| H23 | C31 | H24 | H25 | 120.0° | 120.0° |
