AJX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| O2 | C3 | sing | 1.36Å | 1.36Å | |
| O2 | C11 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.50Å | |
| C5 | C7 | sing | 1.51Å | 1.49Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | C13 | sing | 1.53Å | 1.54Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| C8 | N1 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| N1 | C12 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C12 | O3 | doub | 1.21Å | 1.22Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | doub | 1.34Å | 1.36Å | Aromatic |
| C16 | C19 | sing | 1.46Å | 1.44Å | Aromatic |
| C17 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| C19 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.41Å | 1.41Å | Aromatic |
| C23 | C22 | doub | 1.37Å | 1.38Å | Aromatic |
| N2 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C1 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å | |
| C21 | H24 | sing | 1.08Å | 1.08Å | |
| C22 | H25 | sing | 1.08Å | 1.08Å | |
| C23 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O1 | C2 | 118.9° | 117.0° |
| O1 | C10 | H12 | 109.5° | 109.5° |
| O1 | C10 | H13 | 109.5° | 109.4° |
| O1 | C10 | H14 | 109.4° | 109.4° |
| O1 | C2 | C1 | 127.7° | 120.2° |
| O1 | C2 | C3 | 113.0° | 120.2° |
| C3 | O2 | C11 | 115.4° | 117.0° |
| O2 | C3 | C2 | 116.8° | 120.2° |
| O2 | C3 | C4 | 122.6° | 120.2° |
| O2 | C11 | H4 | 109.5° | 109.5° |
| O2 | C11 | H5 | 109.5° | 109.5° |
| O2 | C11 | H6 | 109.5° | 109.6° |
| C1 | C2 | C3 | 119.4° | 119.7° |
| C2 | C1 | C6 | 119.9° | 120.6° |
| C2 | C1 | H19 | 120.0° | 119.7° |
| C2 | C3 | C4 | 120.6° | 119.6° |
| C1 | C6 | C5 | 119.3° | 119.7° |
| C1 | C6 | C9 | 122.6° | 117.5° |
| C6 | C1 | H19 | 120.1° | 119.7° |
| C3 | C4 | C5 | 120.5° | 120.5° |
| C3 | C4 | H1 | 119.7° | 119.8° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C4 | C5 | C7 | 115.3° | 117.7° |
| C5 | C4 | H1 | 119.7° | 119.7° |
| C5 | C6 | C9 | 118.1° | 122.9° |
| C6 | C5 | C7 | 124.2° | 122.3° |
| C6 | C9 | C8 | 108.4° | 110.9° |
| C6 | C9 | H10 | 109.8° | 109.2° |
| C6 | C9 | H11 | 109.7° | 109.2° |
| C5 | C7 | C13 | 110.5° | 109.4° |
| C5 | C7 | N1 | 113.3° | 109.7° |
| C5 | C7 | H7 | 104.4° | 109.4° |
| C9 | C8 | N1 | 110.4° | 107.9° |
| C9 | C8 | H8 | 109.2° | 109.8° |
| C9 | C8 | H9 | 109.2° | 109.8° |
| C8 | C9 | H10 | 109.7° | 109.2° |
| C8 | C9 | H11 | 109.7° | 109.2° |
| C13 | C7 | N1 | 118.6° | 109.5° |
| C7 | C13 | C14 | 115.7° | 109.4° |
| C13 | C7 | H7 | 103.9° | 109.4° |
| C7 | C13 | H16 | 107.9° | 109.5° |
| C7 | C13 | H17 | 107.9° | 109.5° |
| C7 | N1 | C8 | 115.7° | 117.4° |
| C7 | N1 | C12 | 121.2° | 121.3° |
| N1 | C7 | H7 | 104.5° | 109.5° |
| C8 | N1 | C12 | 122.9° | 121.3° |
| N1 | C8 | H8 | 109.2° | 109.8° |
| N1 | C8 | H9 | 109.2° | 109.8° |
| C13 | C14 | C15 | 109.7° | 109.5° |
| C13 | C14 | H2 | 109.4° | 109.5° |
| C13 | C14 | H3 | 109.4° | 109.5° |
| C14 | C13 | H16 | 107.9° | 109.5° |
| C14 | C13 | H17 | 107.9° | 109.5° |
| N1 | C12 | O3 | 124.1° | 120.0° |
| N1 | C12 | H15 | 118.0° | 120.0° |
| C14 | C15 | C16 | 110.2° | 109.5° |
| C15 | C14 | H2 | 109.4° | 109.5° |
| C15 | C14 | H3 | 109.4° | 109.5° |
| C14 | C15 | H20 | 109.3° | 109.5° |
| C14 | C15 | H21 | 109.3° | 109.4° |
| O3 | C12 | H15 | 118.0° | 120.0° |
| C15 | C16 | C17 | 127.2° | 126.5° |
| C15 | C16 | C19 | 126.8° | 126.6° |
| C16 | C15 | H20 | 109.3° | 109.5° |
| C16 | C15 | H21 | 109.3° | 109.5° |
| C17 | C16 | C19 | 106.0° | 107.0° |
| C16 | C17 | N2 | 110.8° | 109.9° |
| C16 | C17 | H22 | 124.6° | 125.1° |
| C16 | C19 | C23 | 134.5° | 134.0° |
| C16 | C19 | C18 | 106.7° | 106.1° |
| C17 | N2 | C18 | 108.9° | 109.9° |
| C17 | N2 | H18 | 125.5° | 125.0° |
| N2 | C17 | H22 | 124.6° | 125.0° |
| C23 | C19 | C18 | 118.8° | 119.9° |
| C19 | C23 | C22 | 118.5° | 119.8° |
| C19 | C23 | H26 | 120.7° | 120.1° |
| C19 | C18 | N2 | 107.7° | 107.2° |
| C19 | C18 | C20 | 122.6° | 119.3° |
| C23 | C22 | C21 | 121.5° | 120.5° |
| C23 | C22 | H25 | 119.2° | 119.7° |
| C22 | C23 | H26 | 120.8° | 120.1° |
| N2 | C18 | C20 | 129.7° | 133.5° |
| C18 | N2 | H18 | 125.6° | 125.1° |
| C18 | C20 | C21 | 116.8° | 119.8° |
| C18 | C20 | H23 | 121.6° | 120.1° |
| C22 | C21 | C20 | 121.7° | 120.6° |
| C22 | C21 | H24 | 119.2° | 119.7° |
| C21 | C22 | H25 | 119.2° | 119.7° |
| C21 | C20 | H23 | 121.6° | 120.1° |
| C20 | C21 | H24 | 119.1° | 119.7° |
| H2 | C14 | H3 | 109.4° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H6 | 109.5° | 109.4° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.8° |
| H10 | C9 | H11 | 109.4° | 109.2° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H12 | C10 | H14 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.4° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| H20 | C15 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | O1 | C2 | C1 | 10.8° | 0.0° |
| C10 | O1 | C2 | C3 | 168.5° | 179.2° |
| O1 | C10 | H12 | H13 | 120.0° | 120.0° |
| O1 | C10 | H12 | H14 | 120.0° | 120.0° |
| O1 | C10 | H13 | H14 | 120.0° | 119.9° |
| O1 | C2 | C3 | O2 | 0.5° | 0.5° |
| O1 | C2 | C1 | C3 | 179.3° | 179.2° |
| O1 | C2 | C1 | C6 | 178.5° | 179.9° |
| O1 | C2 | C3 | C4 | 178.6° | 179.5° |
| C2 | O1 | C10 | H12 | 180.0° | 60.0° |
| C2 | O1 | C10 | H13 | 60.0° | 60.1° |
| C2 | O1 | C10 | H14 | 60.0° | 180.0° |
| O1 | C2 | C1 | H19 | 1.5° | 0.4° |
| O2 | C3 | C2 | C1 | 179.9° | 179.7° |
| O2 | C3 | C2 | C4 | 179.1° | 180.0° |
| O2 | C3 | C4 | C5 | 179.6° | 179.8° |
| O2 | C3 | C4 | H1 | 0.4° | 0.1° |
| C3 | O2 | C11 | H4 | 180.0° | 60.0° |
| C3 | O2 | C11 | H5 | 60.0° | 59.9° |
| C3 | O2 | C11 | H6 | 60.0° | 180.0° |
| C11 | O2 | C3 | C2 | 178.3° | 180.0° |
| C11 | O2 | C3 | C4 | 2.6° | 0.0° |
| O2 | C11 | H4 | H5 | 120.0° | 120.0° |
| O2 | C11 | H4 | H6 | 120.0° | 120.1° |
| O2 | C11 | H5 | H6 | 120.0° | 120.1° |
| C2 | C1 | C6 | H19 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 0.7° | 0.3° |
| C2 | C1 | C6 | C5 | 1.3° | 1.0° |
| C2 | C1 | C6 | C9 | 179.6° | 178.7° |
| C3 | C2 | C1 | C6 | 0.7° | 0.9° |
| C2 | C3 | C4 | C5 | 1.3° | 0.2° |
| C2 | C3 | C4 | H1 | 178.7° | 179.9° |
| C3 | C2 | C1 | H19 | 179.3° | 179.6° |
| C1 | C6 | C5 | C4 | 1.8° | 0.4° |
| C1 | C6 | C5 | C9 | 178.5° | 179.7° |
| C1 | C6 | C5 | C7 | 176.0° | 179.1° |
| C1 | C6 | C9 | C8 | 148.2° | 160.3° |
| C1 | C6 | C9 | H10 | 92.0° | 79.4° |
| C1 | C6 | C9 | H11 | 28.3° | 40.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.9° | 0.2° |
| C3 | C4 | C5 | C7 | 176.5° | 179.7° |
| C4 | C5 | C6 | C7 | 174.2° | 179.6° |
| C4 | C5 | C6 | C9 | 179.7° | 179.3° |
| C4 | C5 | C7 | C13 | 37.4° | 70.9° |
| C4 | C5 | C7 | N1 | 173.3° | 169.0° |
| C4 | C5 | C7 | H7 | 73.7° | 49.0° |
| C5 | C6 | C9 | C8 | 30.2° | 20.0° |
| C6 | C5 | C7 | C13 | 148.2° | 108.7° |
| C6 | C5 | C7 | N1 | 12.3° | 11.4° |
| C6 | C5 | C4 | H1 | 178.1° | 179.8° |
| C6 | C5 | C7 | H7 | 100.8° | 131.4° |
| C5 | C6 | C9 | H10 | 89.6° | 100.3° |
| C5 | C6 | C9 | H11 | 150.1° | 140.3° |
| C5 | C6 | C1 | H19 | 178.7° | 179.6° |
| C9 | C6 | C5 | C7 | 5.5° | 1.2° |
| C6 | C9 | C8 | H10 | 119.9° | 120.3° |
| C6 | C9 | C8 | H11 | 119.9° | 120.4° |
| C6 | C9 | C8 | N1 | 60.0° | 47.4° |
| C6 | C9 | C8 | H8 | 179.8° | 167.1° |
| C6 | C9 | C8 | H9 | 60.1° | 72.2° |
| C6 | C9 | H10 | H11 | 120.5° | 119.4° |
| C9 | C6 | C1 | H19 | 0.4° | 0.7° |
| C5 | C7 | C13 | N1 | 133.2° | 120.2° |
| C5 | C7 | C13 | H7 | 111.4° | 119.8° |
| C5 | C7 | N1 | H7 | 113.0° | 120.0° |
| C5 | C7 | N1 | C8 | 19.4° | 44.4° |
| C5 | C7 | C13 | C14 | 132.3° | 175.0° |
| C5 | C7 | N1 | C12 | 156.4° | 135.6° |
| C7 | C5 | C4 | H1 | 3.5° | 0.6° |
| C5 | C7 | C13 | H16 | 106.7° | 55.0° |
| C5 | C7 | C13 | H17 | 11.5° | 65.0° |
| C9 | C8 | N1 | C7 | 56.2° | 64.3° |
| C9 | C8 | N1 | H8 | 120.2° | 119.6° |
| C9 | C8 | N1 | H9 | 120.1° | 119.6° |
| C9 | C8 | N1 | C12 | 119.5° | 115.8° |
| C9 | C8 | H8 | H9 | 119.6° | 120.8° |
| C8 | C9 | H10 | H11 | 120.5° | 119.3° |
| C13 | C7 | N1 | H7 | 115.1° | 119.9° |
| C13 | C7 | N1 | C8 | 112.5° | 75.6° |
| C7 | C13 | C14 | H16 | 120.9° | 120.0° |
| C7 | C13 | C14 | H17 | 120.9° | 120.0° |
| C13 | C7 | N1 | C12 | 71.6° | 104.3° |
| C7 | C13 | C14 | C15 | 144.2° | 180.0° |
| C7 | C13 | C14 | H2 | 95.8° | 60.0° |
| C7 | C13 | C14 | H3 | 24.1° | 60.0° |
| C7 | C13 | H16 | H17 | 117.2° | 120.0° |
| C7 | N1 | C8 | C12 | 175.8° | 179.9° |
| N1 | C7 | C13 | C14 | 94.5° | 64.8° |
| C7 | N1 | C12 | O3 | 157.2° | 180.0° |
| C7 | N1 | C8 | H8 | 176.4° | 176.1° |
| C7 | N1 | C8 | H9 | 63.9° | 55.3° |
| C7 | N1 | C12 | H15 | 22.8° | 0.0° |
| N1 | C7 | C13 | H16 | 26.4° | 175.2° |
| N1 | C7 | C13 | H17 | 144.6° | 55.2° |
| C8 | N1 | C12 | O3 | 18.4° | 0.0° |
| C8 | N1 | C7 | H7 | 132.4° | 164.5° |
| N1 | C8 | H8 | H9 | 119.6° | 120.8° |
| N1 | C8 | C9 | H10 | 59.8° | 72.9° |
| N1 | C8 | C9 | H11 | 179.9° | 167.8° |
| C8 | N1 | C12 | H15 | 161.6° | 180.0° |
| C13 | C14 | C15 | H2 | 120.1° | 120.0° |
| C13 | C14 | C15 | H3 | 120.0° | 120.0° |
| C13 | C14 | C15 | C16 | 36.3° | 180.0° |
| C13 | C14 | H2 | H3 | 119.9° | 120.0° |
| C14 | C13 | C7 | H7 | 21.0° | 55.2° |
| C14 | C13 | H16 | H17 | 117.2° | 120.0° |
| C13 | C14 | C15 | H20 | 83.8° | 60.0° |
| C13 | C14 | C15 | H21 | 156.5° | 60.0° |
| N1 | C12 | O3 | H15 | 180.0° | 180.0° |
| C12 | N1 | C7 | H7 | 43.4° | 15.6° |
| C12 | N1 | C8 | H8 | 0.6° | 3.9° |
| C12 | N1 | C8 | H9 | 120.4° | 124.6° |
| C14 | C15 | C16 | H20 | 120.1° | 120.0° |
| C14 | C15 | C16 | H21 | 120.1° | 120.0° |
| C14 | C15 | C16 | C17 | 44.2° | 95.0° |
| C14 | C15 | C16 | C19 | 133.2° | 84.7° |
| C15 | C14 | H2 | H3 | 119.9° | 120.0° |
| C15 | C14 | C13 | H16 | 23.3° | 60.0° |
| C15 | C14 | C13 | H17 | 94.9° | 60.0° |
| C14 | C15 | H20 | H21 | 119.7° | 120.0° |
| C15 | C16 | C17 | C19 | 177.8° | 179.8° |
| C15 | C16 | C17 | N2 | 177.1° | 180.0° |
| C15 | C16 | C19 | C23 | 2.9° | 0.2° |
| C15 | C16 | C19 | C18 | 177.7° | 179.8° |
| C16 | C15 | C14 | H2 | 156.4° | 60.0° |
| C16 | C15 | C14 | H3 | 83.7° | 60.0° |
| C16 | C15 | H20 | H21 | 119.7° | 120.0° |
| C15 | C16 | C17 | H22 | 2.9° | 0.0° |
| C16 | C17 | N2 | H22 | 180.0° | 180.0° |
| C17 | C16 | C19 | C23 | 179.3° | 180.0° |
| C17 | C16 | C19 | C18 | 0.2° | 0.4° |
| C16 | C17 | N2 | C18 | 0.9° | 0.0° |
| C16 | C17 | N2 | H18 | 179.1° | 179.8° |
| C17 | C16 | C15 | H20 | 164.3° | 145.0° |
| C17 | C16 | C15 | H21 | 75.9° | 25.0° |
| C19 | C16 | C17 | N2 | 0.7° | 0.3° |
| C16 | C19 | C23 | C18 | 179.4° | 179.6° |
| C16 | C19 | C23 | C22 | 178.8° | 179.4° |
| C16 | C19 | C18 | N2 | 0.4° | 0.3° |
| C16 | C19 | C18 | C20 | 179.2° | 179.6° |
| C19 | C16 | C15 | H20 | 13.0° | 35.2° |
| C19 | C16 | C15 | H21 | 106.7° | 155.3° |
| C19 | C16 | C17 | H22 | 179.3° | 179.8° |
| C16 | C19 | C23 | H26 | 1.2° | 0.0° |
| C17 | N2 | C18 | C19 | 0.8° | 0.2° |
| C17 | N2 | C18 | H18 | 180.0° | 179.8° |
| C17 | N2 | C18 | C20 | 178.8° | 179.8° |
| C19 | C23 | C22 | H26 | 180.0° | 179.5° |
| C23 | C19 | C18 | N2 | 179.9° | 180.0° |
| C23 | C19 | C18 | C20 | 0.3° | 0.1° |
| C19 | C23 | C22 | C21 | 0.8° | 0.2° |
| C19 | C23 | C22 | H25 | 179.2° | 179.9° |
| C18 | C19 | C23 | C22 | 0.6° | 0.1° |
| C19 | C18 | N2 | C20 | 179.6° | 180.0° |
| C19 | C18 | C20 | C21 | 0.3° | 0.0° |
| C19 | C18 | N2 | H18 | 179.2° | 180.0° |
| C19 | C18 | C20 | H23 | 179.7° | 180.0° |
| C18 | C19 | C23 | H26 | 179.4° | 179.6° |
| C23 | C22 | C21 | H25 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.8° | 0.1° |
| C23 | C22 | C21 | H24 | 179.2° | 179.9° |
| N2 | C18 | C20 | C21 | 179.8° | 180.0° |
| C18 | N2 | C17 | H22 | 179.1° | 180.0° |
| N2 | C18 | C20 | H23 | 0.2° | 0.0° |
| C18 | C20 | C21 | C22 | 0.5° | 0.0° |
| C18 | C20 | C21 | H23 | 180.0° | 180.0° |
| C20 | C18 | N2 | H18 | 1.2° | 0.1° |
| C18 | C20 | C21 | H24 | 179.5° | 180.0° |
| C22 | C21 | C20 | H24 | 180.0° | 180.0° |
| C22 | C21 | C20 | H23 | 179.5° | 180.0° |
| C21 | C22 | C23 | H26 | 179.2° | 179.6° |
| C20 | C21 | C22 | H25 | 179.2° | 180.0° |
| H2 | C14 | C13 | H16 | 143.3° | 60.0° |
| H2 | C14 | C13 | H17 | 25.1° | NaN° |
| H2 | C14 | C15 | H20 | 36.3° | 180.0° |
| H2 | C14 | C15 | H21 | 83.5° | 60.0° |
| H3 | C14 | C13 | H16 | 96.8° | NaN° |
| H3 | C14 | C13 | H17 | 145.0° | 60.0° |
| H3 | C14 | C15 | H20 | 156.2° | 60.0° |
| H3 | C14 | C15 | H21 | 36.4° | 180.0° |
| H4 | C11 | H5 | H6 | 120.0° | 119.9° |
| H7 | C7 | C13 | H16 | 141.9° | 64.9° |
| H7 | C7 | C13 | H17 | 99.9° | 175.1° |
| H8 | C8 | C9 | H10 | 60.3° | 46.8° |
| H8 | C8 | C9 | H11 | 60.0° | 72.5° |
| H9 | C8 | C9 | H10 | 179.9° | 167.5° |
| H9 | C8 | C9 | H11 | 59.8° | 48.2° |
| H12 | C10 | H13 | H14 | 120.0° | 120.1° |
| H18 | N2 | C17 | H22 | 0.9° | 0.2° |
| H23 | C20 | C21 | H24 | 0.5° | 0.0° |
| H24 | C21 | C22 | H25 | 0.8° | 0.0° |
| H25 | C22 | C23 | H26 | 0.9° | 0.5° |
