A0U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C13 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| O3 | C13 | sing | 1.45Å | 1.48Å | |
| O3 | C12 | sing | 1.35Å | 1.34Å | |
| C13 | C16 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C12 | sing | 1.35Å | 1.35Å | |
| N4 | N2 | sing | 1.40Å | 1.38Å | |
| C8 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C12 | O2 | doub | 1.22Å | 1.20Å | |
| O1 | C9 | doub | 1.21Å | 1.23Å | |
| C11 | N2 | sing | 1.37Å | 1.37Å | |
| C11 | N3 | doub | 1.29Å | 1.31Å | |
| N2 | C10 | sing | 1.47Å | 1.47Å | |
| C2 | N1 | sing | 1.46Å | 1.47Å | |
| C9 | N1 | sing | 1.35Å | 1.36Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| N1 | C1 | sing | 1.46Å | 1.46Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C13 | O3 | 106.3° | 109.5° |
| C15 | C13 | C16 | 109.4° | 109.5° |
| C15 | C13 | C14 | 110.2° | 109.5° |
| C13 | C15 | H19 | 109.5° | 109.5° |
| C13 | C15 | H20 | 109.5° | 109.5° |
| C13 | C15 | H21 | 109.5° | 109.5° |
| C7 | C6 | C5 | 119.7° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C7 | C6 | H6 | 120.2° | 120.0° |
| C6 | C7 | H8 | 119.8° | 120.0° |
| C6 | C5 | C4 | 120.2° | 120.0° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C7 | C8 | C3 | 120.7° | 120.1° |
| C8 | C7 | H8 | 119.8° | 120.0° |
| C7 | C8 | H9 | 119.6° | 120.0° |
| C13 | O3 | C12 | 124.6° | 117.0° |
| O3 | C13 | C16 | 110.1° | 109.4° |
| O3 | C13 | C14 | 109.6° | 109.4° |
| O3 | C12 | N4 | 108.2° | 120.0° |
| O3 | C12 | O2 | 128.4° | 120.0° |
| C16 | C13 | C14 | 111.1° | 109.5° |
| C13 | C16 | H22 | 109.5° | 109.5° |
| C13 | C16 | H23 | 109.5° | 109.5° |
| C13 | C16 | H24 | 109.5° | 109.5° |
| C13 | C14 | H2 | 109.5° | 109.4° |
| C13 | C14 | H3 | 109.5° | 109.5° |
| C13 | C14 | H4 | 109.5° | 109.5° |
| C5 | C4 | C3 | 120.6° | 120.0° |
| C5 | C4 | H1 | 119.7° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C12 | N4 | N2 | 117.4° | 120.0° |
| N4 | C12 | O2 | 123.4° | 120.0° |
| C12 | N4 | H18 | 121.3° | 120.0° |
| N4 | N2 | C11 | 118.1° | 120.0° |
| N4 | N2 | C10 | 119.7° | 120.0° |
| N2 | N4 | H18 | 121.3° | 120.0° |
| C8 | C3 | C4 | 118.5° | 119.9° |
| C8 | C3 | C2 | 121.3° | 120.0° |
| C3 | C8 | H9 | 119.6° | 119.9° |
| C4 | C3 | C2 | 120.2° | 120.0° |
| C3 | C4 | H1 | 119.7° | 120.0° |
| C3 | C2 | N1 | 115.0° | 109.5° |
| C3 | C2 | H16 | 108.1° | 109.5° |
| C3 | C2 | H17 | 108.1° | 109.5° |
| O1 | C9 | N1 | 123.0° | 120.0° |
| O1 | C9 | C10 | 118.8° | 120.0° |
| N2 | C11 | N3 | 125.3° | 120.0° |
| C11 | N2 | C10 | 122.2° | 120.0° |
| N2 | C11 | H7 | 117.3° | 120.0° |
| N3 | C11 | H7 | 117.3° | 120.0° |
| C11 | N3 | H12 | 112.0° | 120.0° |
| N2 | C10 | C9 | 107.7° | 109.5° |
| N2 | C10 | H10 | 109.9° | 109.4° |
| N2 | C10 | H11 | 109.9° | 109.5° |
| C2 | N1 | C9 | 121.5° | 120.0° |
| C2 | N1 | C1 | 115.7° | 120.0° |
| N1 | C2 | H16 | 108.1° | 109.5° |
| N1 | C2 | H17 | 108.1° | 109.5° |
| N1 | C9 | C10 | 118.1° | 120.0° |
| C9 | N1 | C1 | 122.8° | 120.0° |
| C9 | C10 | H10 | 109.9° | 109.5° |
| C9 | C10 | H11 | 109.9° | 109.5° |
| N1 | C1 | H13 | 109.5° | 109.5° |
| N1 | C1 | H14 | 109.5° | 109.4° |
| N1 | C1 | H15 | 109.4° | 109.5° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H2 | C14 | H4 | 109.5° | 109.5° |
| H3 | C14 | H4 | 109.4° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.4° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H16 | C2 | H17 | 109.4° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.4° |
| H19 | C15 | H21 | 109.5° | 109.5° |
| H20 | C15 | H21 | 109.5° | 109.5° |
| H22 | C16 | H23 | 109.5° | 109.5° |
| H22 | C16 | H24 | 109.5° | 109.5° |
| H23 | C16 | H24 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C13 | O3 | C16 | 118.4° | 120.0° |
| C15 | C13 | O3 | C14 | 119.1° | 120.0° |
| C15 | C13 | O3 | C12 | 179.9° | 180.0° |
| C15 | C13 | C16 | C14 | 121.9° | 120.0° |
| C15 | C13 | C14 | H2 | 180.0° | 60.0° |
| C15 | C13 | C14 | H3 | 60.0° | 60.0° |
| C15 | C13 | C14 | H4 | 60.0° | 180.0° |
| C13 | C15 | H19 | H20 | 120.0° | 120.0° |
| C13 | C15 | H19 | H21 | 120.0° | 120.0° |
| C13 | C15 | H20 | H21 | 120.0° | 120.0° |
| C15 | C13 | C16 | H22 | 180.0° | 180.0° |
| C15 | C13 | C16 | H23 | 60.0° | 60.0° |
| C15 | C13 | C16 | H24 | 60.0° | 60.0° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.6° | 0.0° |
| C6 | C7 | C8 | C3 | 0.5° | 0.2° |
| C7 | C6 | C5 | H5 | 179.4° | 180.0° |
| C6 | C7 | C8 | H9 | 179.5° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.1° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.8° |
| C5 | C6 | C7 | H8 | 179.6° | 180.0° |
| C7 | C8 | C3 | H9 | 180.0° | 179.8° |
| C7 | C8 | C3 | C4 | 1.0° | 0.1° |
| C7 | C8 | C3 | C2 | 180.0° | 179.8° |
| C8 | C7 | C6 | H6 | 179.6° | 180.0° |
| O3 | C13 | C16 | C14 | 121.6° | 120.0° |
| C13 | O3 | C12 | N4 | 166.8° | 180.0° |
| C13 | O3 | C12 | O2 | 11.6° | 0.0° |
| O3 | C13 | C14 | H2 | 63.3° | 180.0° |
| O3 | C13 | C14 | H3 | 176.7° | 60.0° |
| O3 | C13 | C14 | H4 | 56.7° | 60.0° |
| O3 | C13 | C15 | H19 | 180.0° | 60.0° |
| O3 | C13 | C15 | H20 | 60.0° | 60.0° |
| O3 | C13 | C15 | H21 | 60.0° | 180.0° |
| O3 | C13 | C16 | H22 | 63.5° | 60.0° |
| O3 | C13 | C16 | H23 | 56.5° | 60.1° |
| O3 | C13 | C16 | H24 | 176.5° | 180.0° |
| C12 | O3 | C13 | C16 | 61.7° | 60.0° |
| C12 | O3 | C13 | C14 | 60.7° | 60.0° |
| O3 | C12 | N4 | O2 | 178.5° | 180.0° |
| O3 | C12 | N4 | N2 | 175.8° | 0.0° |
| O3 | C12 | N4 | H18 | 4.2° | 180.0° |
| C16 | C13 | C14 | H2 | 58.5° | 60.0° |
| C16 | C13 | C14 | H3 | 61.5° | 180.0° |
| C16 | C13 | C14 | H4 | 178.6° | 60.0° |
| C16 | C13 | C15 | H19 | 61.2° | 60.0° |
| C16 | C13 | C15 | H20 | 58.8° | 180.0° |
| C16 | C13 | C15 | H21 | 178.8° | 60.0° |
| C13 | C16 | H22 | H23 | 120.0° | 120.1° |
| C13 | C16 | H22 | H24 | 120.0° | 120.0° |
| C13 | C16 | H23 | H24 | 119.9° | 120.0° |
| C13 | C14 | H2 | H3 | 120.0° | 120.0° |
| C13 | C14 | H2 | H4 | 120.0° | 120.0° |
| C13 | C14 | H3 | H4 | 120.0° | 120.0° |
| C14 | C13 | C15 | H19 | 61.3° | 180.0° |
| C14 | C13 | C15 | H20 | 178.7° | 60.0° |
| C14 | C13 | C15 | H21 | 58.7° | 60.0° |
| C14 | C13 | C16 | H22 | 58.1° | 60.0° |
| C14 | C13 | C16 | H23 | 178.1° | 180.0° |
| C14 | C13 | C16 | H24 | 61.9° | 60.0° |
| C5 | C4 | C3 | C8 | 0.8° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 179.7° | 179.7° |
| C4 | C5 | C6 | H6 | 179.4° | 179.9° |
| C12 | N4 | N2 | H18 | 180.0° | 180.0° |
| C12 | N4 | N2 | C11 | 113.6° | 75.0° |
| C12 | N4 | N2 | C10 | 68.9° | 105.0° |
| N2 | N4 | C12 | O2 | 5.7° | 180.0° |
| N4 | N2 | C11 | C10 | 177.5° | 180.0° |
| N4 | N2 | C11 | N3 | 178.3° | 0.0° |
| N4 | N2 | C10 | C9 | 74.9° | 95.0° |
| N4 | N2 | C11 | H7 | 1.7° | 179.9° |
| N4 | N2 | C10 | H10 | 165.3° | 25.0° |
| N4 | N2 | C10 | H11 | 44.8° | 144.9° |
| C8 | C3 | C4 | C2 | 178.9° | 179.7° |
| C8 | C3 | C2 | N1 | 30.6° | 90.3° |
| C8 | C3 | C4 | H1 | 179.2° | 179.7° |
| C3 | C8 | C7 | H8 | 179.6° | 179.9° |
| C8 | C3 | C2 | H16 | 151.4° | 149.7° |
| C8 | C3 | C2 | H17 | 90.2° | 29.7° |
| C4 | C3 | C2 | N1 | 150.5° | 90.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C3 | C8 | H9 | 178.9° | 180.0° |
| C4 | C3 | C2 | H16 | 29.7° | 30.0° |
| C4 | C3 | C2 | H17 | 88.6° | 150.0° |
| C3 | C2 | N1 | H16 | 120.8° | 120.0° |
| C3 | C2 | N1 | H17 | 120.8° | 120.0° |
| C3 | C2 | N1 | C9 | 92.7° | 90.0° |
| C3 | C2 | N1 | C1 | 87.8° | 90.0° |
| C2 | C3 | C4 | H1 | 0.3° | 0.0° |
| C2 | C3 | C8 | H9 | 0.0° | 0.4° |
| C3 | C2 | H16 | H17 | 117.5° | 120.0° |
| O2 | C12 | N4 | H18 | 174.3° | 0.0° |
| O1 | C9 | C10 | N2 | 35.0° | 0.0° |
| O1 | C9 | N1 | C2 | 26.6° | 0.0° |
| O1 | C9 | N1 | C10 | 176.0° | 180.0° |
| O1 | C9 | N1 | C1 | 152.9° | 180.0° |
| O1 | C9 | C10 | H10 | 84.7° | 120.0° |
| O1 | C9 | C10 | H11 | 154.7° | 120.0° |
| N2 | C11 | N3 | H7 | 180.0° | 179.9° |
| C11 | N2 | C10 | C9 | 102.5° | 85.0° |
| C11 | N2 | C10 | H10 | 17.3° | 155.0° |
| C11 | N2 | C10 | H11 | 137.8° | 35.1° |
| N2 | C11 | N3 | H12 | 180.0° | 180.0° |
| C11 | N2 | N4 | H18 | 66.4° | 105.0° |
| N3 | C11 | N2 | C10 | 4.3° | 180.0° |
| N2 | C10 | C9 | N1 | 141.2° | 180.0° |
| N2 | C10 | C9 | H10 | 119.7° | 120.0° |
| N2 | C10 | C9 | H11 | 119.7° | 120.0° |
| C10 | N2 | C11 | H7 | 175.8° | 0.1° |
| N2 | C10 | H10 | H11 | 120.8° | 120.0° |
| C10 | N2 | N4 | H18 | 111.2° | 75.0° |
| C2 | N1 | C9 | C1 | 179.5° | 180.0° |
| C2 | N1 | C9 | C10 | 149.4° | 180.0° |
| C2 | N1 | C1 | H13 | 180.0° | 90.0° |
| C2 | N1 | C1 | H14 | 60.0° | 30.0° |
| C2 | N1 | C1 | H15 | 60.0° | 150.0° |
| N1 | C2 | H16 | H17 | 117.5° | 120.0° |
| N1 | C9 | C10 | H10 | 99.1° | 60.0° |
| N1 | C9 | C10 | H11 | 21.5° | 60.0° |
| C9 | N1 | C1 | H13 | 0.5° | 90.0° |
| C9 | N1 | C1 | H14 | 120.5° | 150.0° |
| C9 | N1 | C1 | H15 | 119.5° | 30.0° |
| C9 | N1 | C2 | H16 | 146.4° | 150.0° |
| C9 | N1 | C2 | H17 | 28.1° | 30.0° |
| C10 | C9 | N1 | C1 | 31.1° | 0.0° |
| C9 | C10 | H10 | H11 | 120.8° | 120.0° |
| N1 | C1 | H13 | H14 | 120.0° | 120.0° |
| N1 | C1 | H13 | H15 | 120.0° | 120.1° |
| N1 | C1 | H14 | H15 | 120.0° | 120.0° |
| C1 | N1 | C2 | H16 | 33.1° | 30.0° |
| C1 | N1 | C2 | H17 | 151.4° | 150.0° |
| H1 | C4 | C5 | H5 | 0.0° | 0.2° |
| H2 | C14 | H3 | H4 | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.1° |
| H6 | C6 | C7 | H8 | 0.4° | 0.0° |
| H7 | C11 | N3 | H12 | 0.0° | 0.1° |
| H8 | C7 | C8 | H9 | 0.5° | 0.1° |
| H13 | C1 | H14 | H15 | 120.0° | 120.0° |
| H19 | C15 | H20 | H21 | 120.0° | 120.0° |
| H22 | C16 | H23 | H24 | 120.0° | 120.0° |
