E44
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C12 | sing | 1.43Å | 1.42Å | |
| O1 | C11 | sing | 1.36Å | 1.37Å | |
| C13 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C14 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.54Å | 1.49Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N3 | sing | 1.40Å | 1.41Å | |
| C5 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.37Å | Aromatic |
| C17 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C7 | sing | 1.38Å | 1.44Å | |
| C4 | C3 | doub | 1.37Å | 1.35Å | Aromatic |
| C6 | C7 | doub | 1.42Å | 1.41Å | Aromatic |
| C6 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | N1 | doub | 1.34Å | 1.37Å | Aromatic |
| N4 | C1 | doub | 1.32Å | 1.32Å | Aromatic |
| N1 | C1 | sing | 1.31Å | 1.32Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.74Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O1 | C11 | 117.0° | 117.0° |
| O1 | C12 | H6 | 109.5° | 109.5° |
| O1 | C12 | H7 | 109.5° | 109.4° |
| O1 | C12 | H8 | 109.4° | 109.5° |
| O1 | C11 | C13 | 121.0° | 120.0° |
| O1 | C11 | C10 | 119.1° | 119.9° |
| C11 | C13 | C14 | 120.9° | 120.3° |
| C13 | C11 | C10 | 119.9° | 120.1° |
| C11 | C13 | H9 | 119.5° | 119.9° |
| C13 | C14 | C15 | 119.8° | 118.9° |
| C13 | C14 | C8 | 118.9° | 119.6° |
| C14 | C13 | H9 | 119.6° | 119.9° |
| C11 | C10 | C9 | 120.0° | 119.8° |
| C11 | C10 | H5 | 120.0° | 120.1° |
| C14 | C15 | C16 | 115.0° | 110.5° |
| C15 | C14 | C8 | 121.2° | 121.5° |
| C14 | C15 | H10 | 108.1° | 109.3° |
| C14 | C15 | H11 | 108.1° | 109.3° |
| C15 | C16 | C17 | 110.7° | 108.8° |
| C16 | C15 | H10 | 108.1° | 109.3° |
| C16 | C15 | H11 | 108.1° | 109.2° |
| C15 | C16 | H12 | 109.2° | 109.6° |
| C15 | C16 | H13 | 109.2° | 109.6° |
| C14 | C8 | C9 | 119.6° | 120.1° |
| C14 | C8 | N3 | 118.7° | 120.8° |
| C10 | C9 | C8 | 120.6° | 120.2° |
| C10 | C9 | H4 | 119.7° | 120.0° |
| C9 | C10 | H5 | 120.0° | 120.1° |
| C16 | C17 | N3 | 108.5° | 108.0° |
| C17 | C16 | H12 | 109.2° | 109.6° |
| C17 | C16 | H13 | 109.2° | 109.6° |
| C16 | C17 | H14 | 109.7° | 109.8° |
| C16 | C17 | H15 | 109.8° | 109.8° |
| C9 | C8 | N3 | 121.7° | 119.1° |
| C8 | C9 | H4 | 119.7° | 119.9° |
| C8 | N3 | C17 | 115.5° | 119.0° |
| C8 | N3 | C7 | 124.1° | 120.5° |
| N2 | C5 | C4 | 124.3° | 121.7° |
| C5 | N2 | C6 | 117.9° | 121.2° |
| N2 | C5 | H3 | 117.8° | 119.1° |
| C5 | C4 | C3 | 118.8° | 119.9° |
| C5 | C4 | H2 | 120.6° | 120.0° |
| C4 | C5 | H3 | 117.9° | 119.2° |
| N2 | C6 | C7 | 121.3° | 121.9° |
| N2 | C6 | C2 | 120.9° | 120.2° |
| C17 | N3 | C7 | 120.4° | 120.5° |
| N3 | C17 | H14 | 109.7° | 109.5° |
| N3 | C17 | H15 | 109.7° | 109.9° |
| N3 | C7 | C6 | 122.6° | 120.8° |
| N3 | C7 | N4 | 117.9° | 120.9° |
| C4 | C3 | C2 | 118.7° | 118.1° |
| C4 | C3 | H1 | 120.7° | 120.9° |
| C3 | C4 | H2 | 120.6° | 120.0° |
| C7 | C6 | C2 | 117.8° | 117.9° |
| C6 | C7 | N4 | 119.6° | 118.2° |
| C6 | C2 | C3 | 119.5° | 118.9° |
| C6 | C2 | N1 | 120.0° | 119.0° |
| C7 | N4 | C1 | 119.7° | 121.6° |
| C3 | C2 | N1 | 120.5° | 122.1° |
| C2 | C3 | H1 | 120.7° | 121.0° |
| C2 | N1 | C1 | 117.5° | 120.4° |
| N4 | C1 | N1 | 125.5° | 122.8° |
| N4 | C1 | CL1 | 117.2° | 118.6° |
| N1 | C1 | CL1 | 117.4° | 118.6° |
| H6 | C12 | H7 | 109.5° | 109.4° |
| H6 | C12 | H8 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.4° | 109.2° |
| H12 | C16 | H13 | 109.4° | 109.6° |
| H14 | C17 | H15 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | O1 | C11 | C13 | 171.0° | 180.0° |
| C12 | O1 | C11 | C10 | 8.0° | 0.0° |
| O1 | C12 | H6 | H7 | 120.0° | 119.9° |
| O1 | C12 | H6 | H8 | 120.0° | 120.0° |
| O1 | C12 | H7 | H8 | 120.0° | 120.0° |
| O1 | C11 | C13 | C10 | 178.9° | 180.0° |
| O1 | C11 | C13 | C14 | 179.3° | 179.9° |
| O1 | C11 | C10 | C9 | 179.5° | 179.9° |
| O1 | C11 | C10 | H5 | 0.5° | 0.2° |
| C11 | O1 | C12 | H6 | 180.0° | 59.9° |
| C11 | O1 | C12 | H7 | 60.0° | 60.0° |
| C11 | O1 | C12 | H8 | 60.0° | 180.0° |
| O1 | C11 | C13 | H9 | 0.8° | 0.0° |
| C11 | C13 | C14 | H9 | 180.0° | 179.9° |
| C11 | C13 | C14 | C15 | 179.4° | 179.5° |
| C11 | C13 | C14 | C8 | 0.1° | 0.1° |
| C13 | C11 | C10 | C9 | 0.6° | 0.1° |
| C13 | C11 | C10 | H5 | 179.4° | 179.8° |
| C14 | C13 | C11 | C10 | 0.3° | 0.1° |
| C13 | C14 | C15 | C8 | 179.5° | 179.4° |
| C13 | C14 | C15 | C16 | 177.6° | 159.4° |
| C13 | C14 | C8 | C9 | 0.3° | 0.1° |
| C13 | C14 | C8 | N3 | 179.4° | 179.8° |
| C13 | C14 | C15 | H10 | 56.8° | 80.2° |
| C13 | C14 | C15 | H11 | 61.6° | 39.2° |
| C11 | C10 | C9 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.4° | 0.1° |
| C11 | C10 | C9 | H4 | 179.6° | 180.0° |
| C10 | C11 | C13 | H9 | 179.7° | 180.0° |
| C14 | C15 | C16 | H10 | 120.8° | 120.3° |
| C14 | C15 | C16 | H11 | 120.8° | 120.2° |
| C14 | C15 | C16 | C17 | 33.0° | 51.5° |
| C15 | C14 | C8 | C9 | 179.2° | 179.5° |
| C15 | C14 | C8 | N3 | 0.1° | 0.8° |
| C15 | C14 | C13 | H9 | 0.7° | 0.6° |
| C14 | C15 | H10 | H11 | 117.5° | 119.5° |
| C14 | C15 | C16 | H12 | 87.2° | 171.3° |
| C14 | C15 | C16 | H13 | 153.2° | 68.3° |
| C16 | C15 | C14 | C8 | 2.9° | 21.2° |
| C15 | C16 | C17 | H12 | 120.2° | 119.9° |
| C15 | C16 | C17 | H13 | 120.2° | 119.8° |
| C15 | C16 | C17 | N3 | 59.5° | 62.9° |
| C16 | C15 | H10 | H11 | 117.5° | 119.4° |
| C15 | C16 | H12 | H13 | 119.4° | 120.3° |
| C15 | C16 | C17 | H14 | 179.4° | 56.4° |
| C15 | C16 | C17 | H15 | 60.3° | 177.2° |
| C14 | C8 | C9 | C10 | 0.1° | 0.1° |
| C14 | C8 | C9 | N3 | 179.1° | 179.7° |
| C14 | C8 | N3 | C17 | 28.6° | 13.4° |
| C14 | C8 | N3 | C7 | 151.7° | 166.3° |
| C14 | C8 | C9 | H4 | 179.9° | 180.0° |
| C8 | C14 | C13 | H9 | 179.8° | 180.0° |
| C8 | C14 | C15 | H10 | 123.7° | 99.2° |
| C8 | C14 | C15 | H11 | 117.9° | 141.4° |
| C10 | C9 | C8 | H4 | 180.0° | 179.9° |
| C10 | C9 | C8 | N3 | 179.1° | 179.8° |
| C16 | C17 | N3 | C8 | 59.0° | 44.3° |
| C16 | C17 | N3 | H14 | 119.8° | 119.5° |
| C16 | C17 | N3 | H15 | 119.9° | 119.8° |
| C16 | C17 | N3 | C7 | 121.3° | 135.4° |
| C17 | C16 | C15 | H10 | 153.8° | 68.8° |
| C17 | C16 | C15 | H11 | 87.8° | 171.7° |
| C17 | C16 | H12 | H13 | 119.4° | 120.3° |
| C16 | C17 | H14 | H15 | 120.5° | 120.8° |
| C9 | C8 | N3 | C17 | 150.5° | 167.0° |
| C9 | C8 | N3 | C7 | 29.2° | 13.3° |
| C8 | C9 | C10 | H5 | 179.6° | 179.9° |
| C8 | N3 | C17 | C7 | 179.7° | 179.7° |
| C8 | N3 | C7 | C6 | 35.3° | 87.7° |
| C8 | N3 | C7 | N4 | 144.6° | 92.1° |
| N3 | C8 | C9 | H4 | 0.9° | 0.3° |
| C8 | N3 | C17 | H14 | 178.8° | 75.2° |
| C8 | N3 | C17 | H15 | 60.9° | 164.0° |
| N2 | C5 | C4 | H3 | 180.0° | 179.8° |
| N2 | C5 | C4 | C3 | 0.2° | 0.1° |
| C5 | N2 | C6 | C7 | 179.6° | 179.7° |
| C5 | N2 | C6 | C2 | 0.1° | 0.1° |
| N2 | C5 | C4 | H2 | 179.8° | 179.9° |
| C4 | C5 | N2 | C6 | 0.1° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C5 | C4 | C3 | H1 | 179.8° | 180.0° |
| N2 | C6 | C7 | N3 | 0.6° | 0.2° |
| N2 | C6 | C7 | C2 | 179.5° | 179.8° |
| N2 | C6 | C7 | N4 | 179.5° | 180.0° |
| N2 | C6 | C2 | C3 | 0.2° | 0.1° |
| N2 | C6 | C2 | N1 | 179.7° | 180.0° |
| C6 | N2 | C5 | H3 | 179.9° | 180.0° |
| C17 | N3 | C7 | C6 | 145.0° | 92.0° |
| C17 | N3 | C7 | N4 | 35.1° | 88.2° |
| N3 | C17 | C16 | H12 | 60.7° | 177.2° |
| N3 | C17 | C16 | H13 | 179.7° | 56.9° |
| N3 | C17 | H14 | H15 | 120.4° | 120.8° |
| N3 | C7 | C6 | N4 | 179.9° | 179.8° |
| N3 | C7 | C6 | C2 | 179.8° | 180.0° |
| N3 | C7 | N4 | C1 | 179.9° | 179.7° |
| C7 | N3 | C17 | H14 | 1.5° | 105.1° |
| C7 | N3 | C17 | H15 | 118.8° | 15.7° |
| C4 | C3 | C2 | C6 | 0.3° | 0.1° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | N1 | 179.6° | 180.0° |
| C3 | C4 | C5 | H3 | 179.8° | 180.0° |
| C7 | C6 | C2 | C3 | 179.8° | 179.7° |
| C7 | C6 | C2 | N1 | 0.1° | 0.3° |
| C6 | C7 | N4 | C1 | 0.0° | 0.0° |
| C2 | C6 | C7 | N4 | 0.1° | 0.2° |
| C6 | C2 | C3 | N1 | 179.9° | 180.0° |
| C6 | C2 | N1 | C1 | 0.4° | 0.0° |
| C6 | C2 | C3 | H1 | 179.7° | 179.9° |
| C7 | N4 | C1 | N1 | 0.3° | 0.3° |
| C7 | N4 | C1 | CL1 | 179.8° | 180.0° |
| C3 | C2 | N1 | C1 | 179.5° | 179.9° |
| C2 | C3 | C4 | H2 | 179.7° | 179.9° |
| C2 | N1 | C1 | N4 | 0.5° | 0.3° |
| C2 | N1 | C1 | CL1 | 180.0° | 179.9° |
| N1 | C2 | C3 | H1 | 0.4° | 0.1° |
| N4 | C1 | N1 | CL1 | 179.5° | 179.7° |
| H1 | C3 | C4 | H2 | 0.3° | 0.1° |
| H2 | C4 | C5 | H3 | 0.2° | 0.1° |
| H4 | C9 | C10 | H5 | 0.4° | 0.1° |
| H6 | C12 | H7 | H8 | 120.0° | 120.0° |
| H10 | C15 | C16 | H12 | 33.6° | 51.0° |
| H10 | C15 | C16 | H13 | 86.0° | 171.3° |
| H11 | C15 | C16 | H12 | 152.0° | 68.4° |
| H11 | C15 | C16 | H13 | 32.4° | 51.9° |
| H12 | C16 | C17 | H14 | 59.2° | 63.5° |
| H12 | C16 | C17 | H15 | 179.5° | 57.4° |
| H13 | C16 | C17 | H14 | 60.4° | 176.2° |
| H13 | C16 | C17 | H15 | 59.9° | 63.0° |
