A1AU3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O05 | C04 | doub | 1.21Å | 1.25Å | |
| C19 | C18 | sing | 1.53Å | 1.59Å | |
| C15 | C14 | doub | 1.37Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| O02 | C01 | sing | 1.43Å | 1.41Å | |
| O02 | C03 | sing | 1.43Å | 1.39Å | |
| C14 | C13 | sing | 1.39Å | 1.46Å | Aromatic |
| C04 | C03 | sing | 1.51Å | 1.54Å | |
| C04 | N06 | sing | 1.35Å | 1.33Å | |
| C18 | N06 | sing | 1.47Å | 1.45Å | |
| C18 | C17 | sing | 1.51Å | 1.50Å | |
| N06 | C07 | sing | 1.47Å | 1.50Å | |
| C16 | C17 | sing | 1.45Å | 1.43Å | Aromatic |
| C16 | C11 | doub | 1.42Å | 1.45Å | Aromatic |
| CL20 | C13 | sing | 1.74Å | 1.75Å | |
| C13 | C12 | doub | 1.39Å | 1.35Å | Aromatic |
| C17 | C09 | doub | 1.35Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.36Å | Aromatic |
| C11 | N10 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | CL21 | sing | 1.74Å | 1.73Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| C09 | N10 | sing | 1.37Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.50Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| N10 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O05 | C04 | C03 | 119.2° | 120.0° |
| O05 | C04 | N06 | 120.3° | 120.0° |
| C19 | C18 | N06 | 113.2° | 109.8° |
| C19 | C18 | C17 | 111.2° | 109.9° |
| C19 | C18 | H12 | 106.3° | 109.9° |
| C18 | C19 | H13 | 109.5° | 109.5° |
| C18 | C19 | H14 | 109.5° | 109.4° |
| C18 | C19 | H15 | 109.5° | 109.5° |
| C14 | C15 | C16 | 122.8° | 116.9° |
| C15 | C14 | C13 | 117.2° | 122.1° |
| C14 | C15 | H1 | 118.6° | 121.5° |
| C15 | C14 | H11 | 121.4° | 119.0° |
| C15 | C16 | C17 | 135.9° | 132.8° |
| C15 | C16 | C11 | 117.7° | 121.3° |
| C16 | C15 | H1 | 118.6° | 121.5° |
| C01 | O02 | C03 | 113.5° | 114.0° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O02 | C01 | H4 | 109.4° | 109.5° |
| O02 | C03 | C04 | 106.3° | 109.5° |
| O02 | C03 | H5 | 110.2° | 109.5° |
| O02 | C03 | H6 | 110.3° | 109.5° |
| C14 | C13 | CL20 | 116.5° | 118.9° |
| C14 | C13 | C12 | 120.5° | 122.2° |
| C13 | C14 | H11 | 121.4° | 119.0° |
| C03 | C04 | N06 | 120.4° | 120.0° |
| C04 | C03 | H5 | 110.2° | 109.5° |
| C04 | C03 | H6 | 110.2° | 109.5° |
| C04 | N06 | C18 | 120.9° | 120.9° |
| C04 | N06 | C07 | 120.3° | 121.0° |
| N06 | C18 | C17 | 110.7° | 107.4° |
| C18 | N06 | C07 | 118.5° | 118.1° |
| N06 | C18 | H12 | 107.9° | 109.9° |
| C18 | C17 | C16 | 129.0° | 128.6° |
| C18 | C17 | C09 | 123.0° | 124.1° |
| C17 | C18 | H12 | 107.3° | 109.9° |
| N06 | C07 | C08 | 112.6° | 109.1° |
| N06 | C07 | H7 | 108.7° | 109.5° |
| N06 | C07 | H8 | 108.7° | 109.6° |
| C17 | C16 | C11 | 106.4° | 105.9° |
| C16 | C17 | C09 | 107.7° | 107.3° |
| C16 | C11 | C12 | 120.4° | 120.5° |
| C16 | C11 | N10 | 108.2° | 107.3° |
| CL20 | C13 | C12 | 122.9° | 118.9° |
| C13 | C12 | C11 | 121.3° | 117.0° |
| C13 | C12 | CL21 | 121.6° | 121.5° |
| C17 | C09 | N10 | 110.0° | 109.6° |
| C17 | C09 | C08 | 125.1° | 124.1° |
| C12 | C11 | N10 | 131.3° | 132.1° |
| C11 | C12 | CL21 | 117.1° | 121.5° |
| C11 | N10 | C09 | 107.6° | 109.8° |
| C11 | N10 | H16 | 126.2° | 125.1° |
| C07 | C08 | C09 | 109.4° | 109.0° |
| C08 | C07 | H7 | 108.7° | 109.5° |
| C08 | C07 | H8 | 108.7° | 109.5° |
| C07 | C08 | H9 | 109.5° | 109.5° |
| C07 | C08 | H10 | 109.5° | 109.6° |
| N10 | C09 | C08 | 124.8° | 126.3° |
| C09 | N10 | H16 | 126.2° | 125.1° |
| C09 | C08 | H9 | 109.5° | 109.5° |
| C09 | C08 | H10 | 109.5° | 109.6° |
| H2 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.4° |
| H7 | C07 | H8 | 109.5° | 109.5° |
| H9 | C08 | H10 | 109.5° | 109.6° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H13 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O05 | C04 | C03 | O02 | 3.9° | 0.0° |
| O05 | C04 | C03 | N06 | 176.1° | 180.0° |
| O05 | C04 | N06 | C18 | 0.3° | 0.0° |
| O05 | C04 | N06 | C07 | 173.2° | 180.0° |
| O05 | C04 | C03 | H5 | 115.6° | 120.0° |
| O05 | C04 | C03 | H6 | 123.4° | 120.0° |
| C19 | C18 | N06 | C04 | 84.3° | 104.6° |
| C19 | C18 | N06 | C17 | 125.6° | 119.5° |
| C19 | C18 | N06 | H12 | 117.3° | 121.0° |
| C19 | C18 | C17 | H12 | 115.8° | 121.1° |
| C19 | C18 | N06 | C07 | 89.3° | 75.5° |
| C19 | C18 | C17 | C16 | 66.8° | 71.5° |
| C19 | C18 | C17 | C09 | 120.8° | 108.2° |
| C18 | C19 | H13 | H14 | 120.0° | 120.0° |
| C18 | C19 | H13 | H15 | 120.0° | 120.1° |
| C18 | C19 | H14 | H15 | 120.0° | 120.0° |
| C14 | C15 | C16 | H1 | 180.0° | 179.9° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 179.2° | 180.0° |
| C14 | C15 | C16 | C11 | 2.4° | 0.1° |
| C15 | C14 | C13 | CL20 | 178.3° | 179.7° |
| C15 | C14 | C13 | C12 | 1.0° | 0.0° |
| C16 | C15 | C14 | C13 | 2.0° | 0.1° |
| C15 | C16 | C17 | C18 | 4.4° | 0.3° |
| C15 | C16 | C17 | C11 | 178.5° | 179.9° |
| C15 | C16 | C17 | C09 | 177.7° | 180.0° |
| C15 | C16 | C11 | C12 | 1.8° | 0.0° |
| C15 | C16 | C11 | N10 | 178.8° | 180.0° |
| C16 | C15 | C14 | H11 | 177.9° | 179.9° |
| C01 | O02 | C03 | C04 | 172.2° | 180.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H4 | 120.0° | 120.0° |
| O02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C01 | O02 | C03 | H5 | 68.3° | 60.0° |
| C01 | O02 | C03 | H6 | 52.7° | 60.0° |
| O02 | C03 | C04 | H5 | 119.5° | 120.0° |
| O02 | C03 | C04 | H6 | 119.5° | 120.0° |
| O02 | C03 | C04 | N06 | 179.9° | 180.0° |
| C03 | O02 | C01 | H2 | 180.0° | 180.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| C03 | O02 | C01 | H4 | 60.0° | 60.0° |
| O02 | C03 | H5 | H6 | 121.5° | 120.0° |
| C14 | C13 | CL20 | C12 | 177.2° | 179.8° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C14 | C13 | C12 | CL21 | 179.1° | 180.0° |
| C13 | C14 | C15 | H1 | 178.0° | 180.0° |
| C03 | C04 | N06 | C18 | 176.4° | 180.0° |
| C03 | C04 | N06 | C07 | 2.9° | 0.0° |
| C04 | C03 | H5 | H6 | 121.4° | 120.0° |
| C04 | N06 | C18 | C07 | 173.7° | 180.0° |
| C04 | N06 | C18 | C17 | 150.1° | 136.0° |
| C04 | N06 | C07 | C08 | 130.2° | 115.7° |
| N06 | C04 | C03 | H5 | 60.6° | 60.0° |
| N06 | C04 | C03 | H6 | 60.4° | 60.0° |
| C04 | N06 | C07 | H7 | 109.4° | 4.2° |
| C04 | N06 | C07 | H8 | 9.7° | 124.4° |
| C04 | N06 | C18 | H12 | 33.0° | 16.5° |
| N06 | C18 | C17 | H12 | 117.5° | 119.5° |
| N06 | C18 | C17 | C16 | 166.4° | 169.0° |
| N06 | C18 | C17 | C09 | 5.9° | 11.2° |
| C18 | N06 | C07 | C08 | 56.1° | 64.3° |
| C18 | N06 | C07 | H7 | 64.3° | 175.9° |
| C18 | N06 | C07 | H8 | 176.6° | 55.7° |
| N06 | C18 | C19 | H13 | 180.0° | 60.0° |
| N06 | C18 | C19 | H14 | 60.0° | 180.0° |
| N06 | C18 | C19 | H15 | 60.0° | 60.1° |
| C17 | C18 | N06 | C07 | 36.3° | 44.0° |
| C18 | C17 | C16 | C09 | 173.3° | 179.8° |
| C18 | C17 | C16 | C11 | 177.1° | 179.7° |
| C18 | C17 | C09 | N10 | 177.7° | 179.6° |
| C18 | C17 | C09 | C08 | 4.9° | 0.7° |
| C17 | C18 | C19 | H13 | 54.7° | 58.0° |
| C17 | C18 | C19 | H14 | 174.7° | 62.0° |
| C17 | C18 | C19 | H15 | 65.3° | 178.0° |
| N06 | C07 | C08 | H7 | 120.4° | 119.9° |
| N06 | C07 | C08 | H8 | 120.5° | 120.0° |
| N06 | C07 | C08 | C09 | 40.1° | 45.8° |
| N06 | C07 | H7 | H8 | 118.6° | 120.3° |
| N06 | C07 | C08 | H9 | 160.1° | 165.6° |
| N06 | C07 | C08 | H10 | 79.9° | 74.2° |
| C07 | N06 | C18 | H12 | 153.3° | 163.5° |
| C17 | C16 | C11 | C12 | 179.4° | 180.0° |
| C17 | C16 | C11 | N10 | 2.3° | 0.0° |
| C16 | C17 | C09 | N10 | 3.9° | 0.2° |
| C16 | C17 | C09 | C08 | 178.7° | 179.5° |
| C17 | C16 | C15 | H1 | 0.8° | 0.1° |
| C16 | C17 | C18 | H12 | 49.0° | 49.6° |
| C16 | C11 | C12 | C13 | 0.8° | 0.0° |
| C11 | C16 | C17 | C09 | 3.8° | 0.1° |
| C16 | C11 | C12 | N10 | 176.3° | 180.0° |
| C16 | C11 | C12 | CL21 | 178.7° | 180.0° |
| C16 | C11 | N10 | C09 | 0.0° | 0.1° |
| C11 | C16 | C15 | H1 | 177.6° | 180.0° |
| C16 | C11 | N10 | H16 | 180.0° | 179.8° |
| CL20 | C13 | C12 | C11 | 177.6° | 179.8° |
| CL20 | C13 | C12 | CL21 | 2.0° | 0.2° |
| CL20 | C13 | C14 | H11 | 1.7° | 0.2° |
| C13 | C12 | C11 | CL21 | 179.6° | 180.0° |
| C13 | C12 | C11 | N10 | 177.1° | 180.0° |
| C12 | C13 | C14 | H11 | 179.0° | 180.0° |
| C17 | C09 | N10 | C11 | 2.4° | 0.2° |
| C17 | C09 | C08 | C07 | 13.0° | 18.4° |
| C17 | C09 | N10 | C08 | 177.5° | 179.6° |
| C17 | C09 | C08 | H9 | 133.0° | 138.2° |
| C17 | C09 | C08 | H10 | 107.0° | 101.5° |
| C09 | C17 | C18 | H12 | 123.4° | 130.7° |
| C17 | C09 | N10 | H16 | 177.6° | 179.8° |
| C12 | C11 | N10 | C09 | 176.6° | 179.9° |
| C12 | C11 | N10 | H16 | 3.4° | 0.2° |
| N10 | C11 | C12 | CL21 | 2.5° | 0.0° |
| C11 | N10 | C09 | H16 | 180.0° | 179.9° |
| C11 | N10 | C09 | C08 | 179.9° | 179.5° |
| C07 | C08 | C09 | N10 | 164.1° | 162.0° |
| C07 | C08 | C09 | H9 | 120.0° | 119.8° |
| C07 | C08 | C09 | H10 | 120.0° | 119.9° |
| C08 | C07 | H7 | H8 | 118.6° | 120.1° |
| C07 | C08 | H9 | H10 | 120.0° | 120.2° |
| N10 | C09 | C08 | H9 | 44.1° | 42.2° |
| N10 | C09 | C08 | H10 | 75.9° | 78.1° |
| C09 | C08 | C07 | H7 | 80.4° | 165.6° |
| C09 | C08 | C07 | H8 | 160.5° | 74.2° |
| C09 | C08 | H9 | H10 | 120.0° | 120.3° |
| C08 | C09 | N10 | H16 | 0.1° | 0.6° |
| H1 | C15 | C14 | H11 | 2.0° | 0.0° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H7 | C07 | C08 | H9 | 39.6° | 74.6° |
| H7 | C07 | C08 | H10 | 159.6° | 45.6° |
| H8 | C07 | C08 | H9 | 79.5° | 45.6° |
| H8 | C07 | C08 | H10 | 40.5° | 165.8° |
| H12 | C18 | C19 | H13 | 61.7° | 179.0° |
| H12 | C18 | C19 | H14 | 58.3° | 59.0° |
| H12 | C18 | C19 | H15 | 178.3° | 60.9° |
| H13 | C19 | H14 | H15 | 120.0° | 120.0° |
