E5T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.53Å | 1.50Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| O3 | C12 | sing | 1.43Å | 1.44Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C8 | sing | 1.51Å | 1.47Å | |
| C4 | C1 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.35Å | Aromatic |
| C1 | O1 | sing | 1.34Å | 1.27Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C2 | sing | 1.48Å | 1.49Å | |
| C6 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| O1 | N1 | sing | 1.21Å | 1.32Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.37Å | Aromatic |
| N1 | C3 | doub | 1.30Å | 1.36Å | Aromatic |
| C3 | C5 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | O2 | sing | 1.36Å | 1.39Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C13 | 60.1° | 60.0° |
| C15 | C14 | C13 | 60.9° | 60.0° |
| C15 | C14 | H4 | 119.8° | 117.5° |
| C15 | C14 | H5 | 119.8° | 117.5° |
| C14 | C15 | H16 | 120.0° | 117.5° |
| C14 | C15 | H17 | 120.0° | 117.5° |
| C15 | C13 | C14 | 58.9° | 60.0° |
| C15 | C13 | C12 | 119.8° | 117.5° |
| C15 | C13 | H13 | 115.7° | 117.5° |
| C13 | C15 | H16 | 120.0° | 117.5° |
| C13 | C15 | H17 | 120.0° | 117.5° |
| C14 | C13 | C12 | 119.0° | 117.5° |
| C13 | C14 | H4 | 119.9° | 117.5° |
| C13 | C14 | H5 | 119.9° | 117.5° |
| C14 | C13 | H13 | 116.0° | 117.5° |
| O3 | C12 | C13 | 109.0° | 109.5° |
| O3 | C12 | C8 | 112.5° | 109.5° |
| O3 | C12 | H12 | 108.0° | 109.5° |
| C12 | O3 | H15 | 109.5° | 114.0° |
| C13 | C12 | C8 | 112.5° | 109.4° |
| C13 | C12 | H12 | 106.9° | 109.5° |
| C12 | C13 | H13 | 115.6° | 115.6° |
| C12 | C8 | C7 | 117.2° | 119.9° |
| C12 | C8 | C9 | 122.0° | 119.9° |
| C8 | C12 | H12 | 107.7° | 109.5° |
| C4 | C1 | O1 | 117.8° | 126.8° |
| C4 | C1 | C2 | 133.2° | 126.9° |
| C1 | C4 | H1 | 109.5° | 109.5° |
| C1 | C4 | H2 | 109.5° | 109.4° |
| C1 | C4 | H3 | 109.5° | 109.5° |
| C7 | C8 | C9 | 120.8° | 120.2° |
| C8 | C7 | C6 | 118.8° | 120.0° |
| C8 | C7 | H10 | 120.6° | 120.0° |
| C8 | C9 | C10 | 119.8° | 120.2° |
| C8 | C9 | H11 | 120.1° | 119.9° |
| C7 | C6 | C2 | 119.6° | 120.1° |
| C7 | C6 | C11 | 120.7° | 119.8° |
| C6 | C7 | H10 | 120.6° | 120.0° |
| O1 | C1 | C2 | 109.0° | 106.3° |
| C1 | O1 | N1 | 111.1° | 111.8° |
| C1 | C2 | C6 | 129.7° | 128.2° |
| C1 | C2 | C3 | 105.2° | 103.7° |
| C9 | C10 | C11 | 118.1° | 120.0° |
| C9 | C10 | O2 | 124.2° | 120.0° |
| C10 | C9 | H11 | 120.1° | 120.0° |
| C2 | C6 | C11 | 119.7° | 120.1° |
| C6 | C2 | C3 | 125.2° | 128.2° |
| C6 | C11 | C10 | 121.7° | 119.8° |
| C6 | C11 | H9 | 119.2° | 120.1° |
| O1 | N1 | C3 | 107.5° | 112.0° |
| C2 | C3 | N1 | 107.2° | 106.3° |
| C2 | C3 | C5 | 127.6° | 126.9° |
| N1 | C3 | C5 | 125.1° | 126.9° |
| C3 | C5 | H6 | 109.5° | 109.5° |
| C3 | C5 | H7 | 109.4° | 109.5° |
| C3 | C5 | H8 | 109.5° | 109.5° |
| C11 | C10 | O2 | 117.7° | 120.0° |
| C10 | C11 | H9 | 119.1° | 120.1° |
| C10 | O2 | H14 | 109.5° | 114.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H4 | C14 | H5 | 109.4° | 115.6° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H6 | C5 | H8 | 109.5° | 109.4° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C13 | H16 | 109.5° | 107.5° |
| C14 | C15 | C13 | H17 | 109.5° | 107.5° |
| C15 | C14 | C13 | H4 | 109.7° | 107.5° |
| C15 | C14 | C13 | H5 | 109.7° | 107.5° |
| C14 | C15 | C13 | C12 | 107.9° | 107.5° |
| C15 | C14 | H4 | H5 | 144.2° | 145.8° |
| C14 | C15 | C13 | H13 | 106.1° | 107.4° |
| C14 | C15 | H16 | H17 | 144.7° | 145.6° |
| C15 | C13 | C12 | O3 | 42.3° | 128.6° |
| C15 | C13 | C12 | H13 | 146.0° | 145.7° |
| C15 | C13 | C12 | C8 | 167.8° | 111.4° |
| C15 | C13 | C12 | H12 | 74.2° | 8.6° |
| C13 | C15 | H16 | H17 | 144.6° | 145.7° |
| C14 | C13 | C12 | O3 | 26.4° | 60.0° |
| C14 | C13 | C12 | H13 | 145.2° | 145.7° |
| C14 | C13 | C12 | C8 | 99.1° | 180.0° |
| C13 | C14 | H4 | H5 | 144.2° | 145.6° |
| C14 | C13 | C12 | H12 | 142.9° | 60.0° |
| O3 | C12 | C13 | C8 | 125.5° | 120.0° |
| O3 | C12 | C13 | H12 | 116.5° | 120.0° |
| O3 | C12 | C8 | H12 | 118.9° | 120.1° |
| O3 | C12 | C8 | C7 | 33.9° | 140.0° |
| O3 | C12 | C8 | C9 | 146.5° | 39.9° |
| O3 | C12 | C13 | H13 | 171.6° | 85.6° |
| C13 | C12 | C8 | H12 | 117.5° | 120.0° |
| C13 | C12 | C8 | C7 | 89.7° | 100.1° |
| C13 | C12 | C8 | C9 | 90.0° | 80.1° |
| C12 | C13 | C14 | H4 | 0.5° | 145.0° |
| C12 | C13 | C14 | H5 | 141.0° | 0.0° |
| C13 | C12 | O3 | H15 | 180.0° | 60.0° |
| C12 | C13 | C15 | H16 | 142.6° | 145.0° |
| C12 | C13 | C15 | H17 | 1.7° | 0.0° |
| C12 | C8 | C7 | C9 | 179.7° | 179.9° |
| C12 | C8 | C7 | C6 | 177.4° | 180.0° |
| C12 | C8 | C9 | C10 | 175.1° | 179.7° |
| C12 | C8 | C7 | H10 | 2.6° | 0.1° |
| C12 | C8 | C9 | H11 | 4.8° | 0.1° |
| C8 | C12 | C13 | H13 | 46.1° | 34.3° |
| C8 | C12 | O3 | H15 | 54.5° | 60.0° |
| C4 | C1 | O1 | C2 | 179.7° | 180.0° |
| C4 | C1 | C2 | C6 | 0.6° | 0.0° |
| C4 | C1 | O1 | N1 | 179.9° | 180.0° |
| C4 | C1 | C2 | C3 | 179.9° | 180.0° |
| C1 | C4 | H1 | H2 | 120.0° | 120.0° |
| C1 | C4 | H1 | H3 | 120.0° | 120.0° |
| C1 | C4 | H2 | H3 | 120.0° | 120.0° |
| C8 | C7 | C6 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 4.5° | 0.2° |
| C8 | C7 | C6 | C2 | 179.2° | 180.0° |
| C8 | C7 | C6 | C11 | 0.0° | 0.3° |
| C7 | C8 | C9 | H11 | 175.5° | 180.0° |
| C7 | C8 | C12 | H12 | 152.8° | 19.9° |
| C9 | C8 | C7 | C6 | 2.3° | 0.1° |
| C8 | C9 | C10 | H11 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 4.3° | 0.2° |
| C8 | C9 | C10 | O2 | 177.7° | 179.9° |
| C9 | C8 | C7 | H10 | 177.7° | 179.9° |
| C9 | C8 | C12 | H12 | 27.5° | 160.0° |
| C7 | C6 | C2 | C1 | 47.0° | 115.3° |
| C7 | C6 | C2 | C11 | 179.2° | 179.7° |
| C7 | C6 | C2 | C3 | 133.9° | 64.6° |
| C7 | C6 | C11 | C10 | 0.0° | 0.3° |
| C7 | C6 | C11 | H9 | 180.0° | 179.7° |
| O1 | C1 | C2 | C6 | 179.0° | 180.0° |
| O1 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | O1 | N1 | C3 | 0.1° | 0.0° |
| O1 | C1 | C4 | H1 | 0.0° | 0.0° |
| O1 | C1 | C4 | H2 | 120.0° | 120.0° |
| O1 | C1 | C4 | H3 | 120.0° | 120.0° |
| C1 | C2 | C6 | C3 | 179.1° | 179.9° |
| C1 | C2 | C6 | C11 | 133.8° | 65.0° |
| C2 | C1 | O1 | N1 | 0.2° | 0.0° |
| C1 | C2 | C3 | N1 | 0.1° | 0.1° |
| C1 | C2 | C3 | C5 | 177.7° | 179.9° |
| C2 | C1 | C4 | H1 | 179.6° | 179.9° |
| C2 | C1 | C4 | H2 | 59.6° | 59.9° |
| C2 | C1 | C4 | H3 | 60.4° | 60.0° |
| C9 | C10 | C11 | C6 | 2.2° | 0.0° |
| C9 | C10 | C11 | O2 | 178.1° | 179.7° |
| C9 | C10 | C11 | H9 | 177.8° | 180.0° |
| C9 | C10 | O2 | H14 | 180.0° | 90.0° |
| C6 | C2 | C3 | N1 | 179.1° | 180.0° |
| C6 | C2 | C3 | C5 | 3.0° | 0.1° |
| C2 | C6 | C11 | C10 | 179.3° | 180.0° |
| C2 | C6 | C11 | H9 | 0.7° | 0.0° |
| C2 | C6 | C7 | H10 | 0.8° | 0.1° |
| C11 | C6 | C2 | C3 | 45.3° | 115.0° |
| C6 | C11 | C10 | H9 | 180.0° | 180.0° |
| C6 | C11 | C10 | O2 | 179.7° | 179.7° |
| C11 | C6 | C7 | H10 | 180.0° | 179.7° |
| O1 | N1 | C3 | C2 | 0.0° | 0.1° |
| O1 | N1 | C3 | C5 | 177.9° | 179.9° |
| C2 | C3 | N1 | C5 | 177.9° | 179.9° |
| C2 | C3 | C5 | H6 | 177.5° | 90.1° |
| C2 | C3 | C5 | H7 | 57.5° | 29.9° |
| C2 | C3 | C5 | H8 | 62.5° | 150.0° |
| N1 | C3 | C5 | H6 | 0.0° | 90.1° |
| N1 | C3 | C5 | H7 | 120.0° | 149.9° |
| N1 | C3 | C5 | H8 | 120.0° | 29.9° |
| C3 | C5 | H6 | H7 | 120.0° | 120.1° |
| C3 | C5 | H6 | H8 | 120.0° | 120.0° |
| C3 | C5 | H7 | H8 | 120.0° | 120.1° |
| C11 | C10 | C9 | H11 | 175.7° | 180.0° |
| C11 | C10 | O2 | H14 | 2.0° | 89.7° |
| O2 | C10 | C11 | H9 | 0.3° | 0.3° |
| O2 | C10 | C9 | H11 | 2.3° | 0.3° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H4 | C14 | C13 | H13 | 144.6° | 0.0° |
| H4 | C14 | C15 | H16 | 140.8° | 0.1° |
| H4 | C14 | C15 | H17 | 0.3° | 145.0° |
| H5 | C14 | C13 | H13 | 4.1° | 145.0° |
| H5 | C14 | C15 | H16 | 0.3° | 145.0° |
| H5 | C14 | C15 | H17 | 140.8° | 0.1° |
| H6 | C5 | H7 | H8 | 120.0° | 119.9° |
| H12 | C12 | C13 | H13 | 71.8° | 154.3° |
| H12 | C12 | O3 | H15 | 64.2° | 180.0° |
| H13 | C13 | C15 | H16 | 3.4° | 0.1° |
| H13 | C13 | C15 | H17 | 144.3° | 145.1° |
