A5U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O2 | sing | 1.45Å | 1.41Å | |
| C9 | C7 | sing | 1.53Å | 1.53Å | |
| O2 | C12 | sing | 1.34Å | 1.42Å | |
| O4 | C13 | doub | 1.22Å | 1.19Å | |
| C15 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | N5 | sing | 1.35Å | 1.47Å | |
| C13 | O1 | sing | 1.35Å | 1.36Å | |
| N5 | C7 | sing | 1.46Å | 1.45Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | C10 | sing | 1.53Å | 1.53Å | |
| C12 | C8 | sing | 1.51Å | 1.52Å | |
| C12 | O3 | doub | 1.21Å | 1.18Å | |
| C8 | N6 | sing | 1.47Å | 1.44Å | |
| C14 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | O1 | sing | 1.45Å | 1.40Å | |
| C11 | C16 | sing | 1.53Å | 1.50Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| N5 | H20 | sing | 0.97Å | 1.00Å | |
| N6 | H21 | sing | 1.01Å | 1.00Å | |
| N6 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O2 | C12 | 114.7° | 117.0° |
| O2 | C17 | H13 | 109.5° | 109.5° |
| O2 | C17 | H14 | 109.4° | 109.5° |
| O2 | C17 | H15 | 109.5° | 109.5° |
| C9 | C7 | N5 | 105.7° | 109.5° |
| C9 | C7 | C8 | 109.1° | 109.5° |
| C9 | C7 | C10 | 110.1° | 109.4° |
| C7 | C9 | H17 | 109.5° | 109.5° |
| C7 | C9 | H18 | 109.5° | 109.5° |
| C7 | C9 | H19 | 109.5° | 109.5° |
| O2 | C12 | C8 | 121.5° | 120.0° |
| O2 | C12 | O3 | 119.6° | 120.0° |
| O4 | C13 | N5 | 127.1° | 119.9° |
| O4 | C13 | O1 | 118.5° | 120.0° |
| C15 | C11 | C14 | 110.3° | 109.5° |
| C15 | C11 | O1 | 124.3° | 109.5° |
| C15 | C11 | C16 | 109.5° | 109.4° |
| C11 | C15 | H7 | 109.5° | 109.4° |
| C11 | C15 | H8 | 109.5° | 109.5° |
| C11 | C15 | H9 | 109.5° | 109.5° |
| N5 | C13 | O1 | 114.4° | 120.0° |
| C13 | N5 | C7 | 113.7° | 120.1° |
| C13 | N5 | H20 | 123.2° | 120.0° |
| C13 | O1 | C11 | 111.1° | 117.0° |
| N5 | C7 | C8 | 111.9° | 109.5° |
| N5 | C7 | C10 | 109.0° | 109.5° |
| C7 | N5 | H20 | 123.2° | 119.9° |
| C8 | C7 | C10 | 110.9° | 109.5° |
| C7 | C8 | C12 | 107.1° | 109.5° |
| C7 | C8 | N6 | 110.3° | 109.4° |
| C7 | C8 | H16 | 109.4° | 109.5° |
| C7 | C10 | H1 | 109.5° | 109.5° |
| C7 | C10 | H2 | 109.5° | 109.4° |
| C7 | C10 | H3 | 109.5° | 109.5° |
| C8 | C12 | O3 | 119.0° | 120.0° |
| C12 | C8 | N6 | 109.4° | 109.5° |
| C12 | C8 | H16 | 109.7° | 109.5° |
| N6 | C8 | H16 | 110.9° | 109.5° |
| C8 | N6 | H21 | 109.5° | 111.0° |
| C8 | N6 | H22 | 109.5° | 111.0° |
| C14 | C11 | O1 | 102.4° | 109.5° |
| C14 | C11 | C16 | 112.1° | 109.5° |
| C11 | C14 | H4 | 109.5° | 109.5° |
| C11 | C14 | H5 | 109.5° | 109.5° |
| C11 | C14 | H6 | 109.5° | 109.5° |
| O1 | C11 | C16 | 97.5° | 109.5° |
| C11 | C16 | H10 | 109.5° | 109.5° |
| C11 | C16 | H11 | 109.4° | 109.5° |
| C11 | C16 | H12 | 109.5° | 109.4° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.4° | 109.5° |
| H4 | C14 | H5 | 109.4° | 109.5° |
| H4 | C14 | H6 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H7 | C15 | H9 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H10 | C16 | H12 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H13 | C17 | H15 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.4° |
| H17 | C9 | H18 | 109.5° | 109.5° |
| H17 | C9 | H19 | 109.5° | 109.4° |
| H18 | C9 | H19 | 109.4° | 109.5° |
| H21 | N6 | H22 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | O2 | C12 | C8 | 139.4° | 180.0° |
| C17 | O2 | C12 | O3 | 40.1° | 0.0° |
| O2 | C17 | H13 | H14 | 120.0° | 120.0° |
| O2 | C17 | H13 | H15 | 120.0° | 120.0° |
| O2 | C17 | H14 | H15 | 120.0° | 120.0° |
| C9 | C7 | N5 | C13 | 66.9° | 59.9° |
| C9 | C7 | N5 | C8 | 118.6° | 120.0° |
| C9 | C7 | N5 | C10 | 118.3° | 120.0° |
| C9 | C7 | C8 | C10 | 121.4° | 119.9° |
| C9 | C7 | C8 | C12 | 49.5° | 180.0° |
| C9 | C7 | C8 | N6 | 168.4° | 60.0° |
| C9 | C7 | C10 | H1 | 180.0° | 180.0° |
| C9 | C7 | C10 | H2 | 60.0° | 60.1° |
| C9 | C7 | C10 | H3 | 60.0° | 60.0° |
| C9 | C7 | C8 | H16 | 69.4° | 60.0° |
| C7 | C9 | H17 | H18 | 120.0° | 120.1° |
| C7 | C9 | H17 | H19 | 120.0° | 120.0° |
| C7 | C9 | H18 | H19 | 120.0° | 120.0° |
| C9 | C7 | N5 | H20 | 113.1° | 120.0° |
| O2 | C12 | C8 | C7 | 91.5° | 80.0° |
| O2 | C12 | C8 | O3 | 179.6° | 180.0° |
| O2 | C12 | C8 | N6 | 148.9° | 160.0° |
| C12 | O2 | C17 | H13 | 180.0° | 60.0° |
| C12 | O2 | C17 | H14 | 60.0° | 60.0° |
| C12 | O2 | C17 | H15 | 60.0° | 180.0° |
| O2 | C12 | C8 | H16 | 27.1° | 40.0° |
| O4 | C13 | N5 | O1 | 179.3° | 179.9° |
| O4 | C13 | N5 | C7 | 66.9° | 0.0° |
| O4 | C13 | O1 | C11 | 89.7° | 0.0° |
| O4 | C13 | N5 | H20 | 113.1° | 180.0° |
| C15 | C11 | O1 | C13 | 15.3° | 180.0° |
| C15 | C11 | C14 | O1 | 134.2° | 120.0° |
| C15 | C11 | C14 | C16 | 122.3° | 120.0° |
| C15 | C11 | O1 | C16 | 119.8° | 120.0° |
| C15 | C11 | C14 | H4 | 180.0° | 180.0° |
| C15 | C11 | C14 | H5 | 60.0° | 60.0° |
| C15 | C11 | C14 | H6 | 60.0° | 60.0° |
| C11 | C15 | H7 | H8 | 120.0° | 120.0° |
| C11 | C15 | H7 | H9 | 120.0° | 120.0° |
| C11 | C15 | H8 | H9 | 120.0° | 120.0° |
| C15 | C11 | C16 | H10 | 180.0° | 60.0° |
| C15 | C11 | C16 | H11 | 60.0° | 60.0° |
| C15 | C11 | C16 | H12 | 60.0° | 180.0° |
| C13 | N5 | C7 | H20 | 180.0° | 179.9° |
| C13 | N5 | C7 | C8 | 174.5° | 180.0° |
| C13 | N5 | C7 | C10 | 51.4° | 60.0° |
| N5 | C13 | O1 | C11 | 91.0° | 180.0° |
| O1 | C13 | N5 | C7 | 112.4° | 180.0° |
| C13 | O1 | C11 | C14 | 110.1° | 60.0° |
| C13 | O1 | C11 | C16 | 135.1° | 60.0° |
| O1 | C13 | N5 | H20 | 67.6° | 0.1° |
| N5 | C7 | C8 | C10 | 122.0° | 120.1° |
| N5 | C7 | C8 | C12 | 166.0° | 60.0° |
| N5 | C7 | C8 | N6 | 75.0° | 180.0° |
| N5 | C7 | C10 | H1 | 64.6° | 60.0° |
| N5 | C7 | C10 | H2 | 175.4° | 59.9° |
| N5 | C7 | C10 | H3 | 55.5° | 179.9° |
| N5 | C7 | C8 | H16 | 47.2° | 60.0° |
| N5 | C7 | C9 | H17 | 180.0° | 180.0° |
| N5 | C7 | C9 | H18 | 60.0° | 60.0° |
| N5 | C7 | C9 | H19 | 60.0° | 60.0° |
| C7 | C8 | C12 | N6 | 119.5° | 120.0° |
| C7 | C8 | C12 | H16 | 118.6° | 120.0° |
| C7 | C8 | C12 | O3 | 88.0° | 100.0° |
| C7 | C8 | N6 | H16 | 121.3° | 120.0° |
| C8 | C7 | C10 | H1 | 59.1° | 60.0° |
| C8 | C7 | C10 | H2 | 60.9° | 180.0° |
| C8 | C7 | C10 | H3 | 179.2° | 60.0° |
| C8 | C7 | C9 | H17 | 59.5° | 59.9° |
| C8 | C7 | C9 | H18 | 60.5° | 180.0° |
| C8 | C7 | C9 | H19 | 179.5° | 60.0° |
| C8 | C7 | N5 | H20 | 5.5° | 0.0° |
| C7 | C8 | N6 | H21 | 180.0° | 176.0° |
| C7 | C8 | N6 | H22 | 60.0° | 60.0° |
| C10 | C7 | C8 | C12 | 72.0° | 60.0° |
| C10 | C7 | C8 | N6 | 47.0° | 59.9° |
| C7 | C10 | H1 | H2 | 120.0° | 119.9° |
| C7 | C10 | H1 | H3 | 120.0° | 120.1° |
| C7 | C10 | H2 | H3 | 120.0° | 120.1° |
| C10 | C7 | C8 | H16 | 169.2° | 179.9° |
| C10 | C7 | C9 | H17 | 62.4° | 60.0° |
| C10 | C7 | C9 | H18 | 177.6° | 60.0° |
| C10 | C7 | C9 | H19 | 57.6° | 180.0° |
| C10 | C7 | N5 | H20 | 128.6° | 120.0° |
| C12 | C8 | N6 | H16 | 121.1° | 120.1° |
| C12 | C8 | N6 | H21 | 62.4° | 64.0° |
| C12 | C8 | N6 | H22 | 57.5° | 59.9° |
| O3 | C12 | C8 | N6 | 31.5° | 20.0° |
| O3 | C12 | C8 | H16 | 153.4° | 140.0° |
| C8 | N6 | H21 | H22 | 120.0° | 124.0° |
| C14 | C11 | O1 | C16 | 114.7° | 120.0° |
| C11 | C14 | H4 | H5 | 120.0° | 120.0° |
| C11 | C14 | H4 | H6 | 120.0° | 120.0° |
| C11 | C14 | H5 | H6 | 120.0° | 120.0° |
| C14 | C11 | C15 | H7 | 180.0° | 60.0° |
| C14 | C11 | C15 | H8 | 60.0° | 60.0° |
| C14 | C11 | C15 | H9 | 60.0° | 180.0° |
| C14 | C11 | C16 | H10 | 57.2° | 180.0° |
| C14 | C11 | C16 | H11 | 62.8° | 60.0° |
| C14 | C11 | C16 | H12 | 177.3° | 60.0° |
| O1 | C11 | C14 | H4 | 45.8° | 60.0° |
| O1 | C11 | C14 | H5 | 74.2° | 180.0° |
| O1 | C11 | C14 | H6 | 165.8° | 60.0° |
| O1 | C11 | C15 | H7 | 58.0° | 60.0° |
| O1 | C11 | C15 | H8 | 178.0° | 180.0° |
| O1 | C11 | C15 | H9 | 62.0° | 60.0° |
| O1 | C11 | C16 | H10 | 49.5° | 60.0° |
| O1 | C11 | C16 | H11 | 169.5° | 179.9° |
| O1 | C11 | C16 | H12 | 70.5° | 60.0° |
| C16 | C11 | C14 | H4 | 57.7° | 60.0° |
| C16 | C11 | C14 | H5 | 177.7° | 60.0° |
| C16 | C11 | C14 | H6 | 62.3° | 180.0° |
| C16 | C11 | C15 | H7 | 56.2° | 180.0° |
| C16 | C11 | C15 | H8 | 63.8° | 60.0° |
| C16 | C11 | C15 | H9 | 176.2° | 60.0° |
| C11 | C16 | H10 | H11 | 120.0° | 120.0° |
| C11 | C16 | H10 | H12 | 120.0° | 119.9° |
| C11 | C16 | H11 | H12 | 120.0° | 119.9° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H4 | C14 | H5 | H6 | 120.0° | 120.0° |
| H7 | C15 | H8 | H9 | 120.0° | 120.0° |
| H10 | C16 | H11 | H12 | 120.0° | 120.0° |
| H13 | C17 | H14 | H15 | 120.0° | 120.0° |
| H16 | C8 | N6 | H21 | 58.7° | 56.0° |
| H16 | C8 | N6 | H22 | 178.6° | 180.0° |
| H17 | C9 | H18 | H19 | 120.0° | 119.9° |
