ETJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C10 | C2 | sing | 1.53Å | 1.52Å | |
| C9 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | O | sing | 1.43Å | 1.43Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.54Å | 1.53Å | |
| C4 | N | sing | 1.47Å | 1.45Å | |
| O | C6 | sing | 1.36Å | 1.37Å | |
| C | N | sing | 1.46Å | 1.45Å | |
| C | C3 | sing | 1.51Å | 1.48Å | |
| C5 | C8 | sing | 1.55Å | 1.53Å | |
| N | C7 | sing | 1.34Å | 1.32Å | |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | O2 | doub | 1.21Å | 1.22Å | |
| C6 | C3 | doub | 1.39Å | 1.47Å | Aromatic |
| C6 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C15 | sing | 1.43Å | 1.29Å | |
| C15 | N1 | trip | 1.14Å | 1.16Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 110.5° | 109.7° |
| O1 | C1 | C | 109.1° | 109.7° |
| O1 | C1 | H1 | 109.0° | 109.7° |
| C1 | O1 | H16 | 109.5° | 114.0° |
| C10 | C2 | C9 | 109.4° | 109.7° |
| C10 | C2 | C1 | 110.2° | 109.7° |
| C10 | C2 | O | 108.3° | 109.7° |
| C2 | C10 | H9 | 109.5° | 109.5° |
| C2 | C10 | H10 | 109.5° | 109.5° |
| C2 | C10 | H11 | 109.5° | 109.5° |
| C9 | C2 | C1 | 109.9° | 109.7° |
| C9 | C2 | O | 107.2° | 109.7° |
| C2 | C9 | H6 | 109.5° | 109.5° |
| C2 | C9 | H7 | 109.5° | 109.5° |
| C2 | C9 | H8 | 109.5° | 109.5° |
| C1 | C2 | O | 111.7° | 108.4° |
| C2 | C1 | C | 112.7° | 108.3° |
| C2 | C1 | H1 | 107.7° | 109.7° |
| C2 | O | C6 | 121.5° | 117.9° |
| C1 | C | N | 110.0° | 109.5° |
| C1 | C | C3 | 105.3° | 109.7° |
| C | C1 | H1 | 107.8° | 109.7° |
| C1 | C | H14 | 109.3° | 109.4° |
| C5 | C4 | N | 99.6° | 105.5° |
| C4 | C5 | C8 | 109.4° | 101.8° |
| C5 | C4 | H2 | 111.9° | 110.3° |
| C4 | C5 | H3 | 109.5° | 111.0° |
| C5 | C4 | H17 | 111.9° | 110.2° |
| C4 | C5 | H18 | 109.5° | 110.9° |
| C4 | N | C | 118.1° | 124.4° |
| C4 | N | C7 | 119.4° | 111.3° |
| N | C4 | H2 | 111.9° | 110.3° |
| N | C4 | H17 | 111.9° | 110.2° |
| O | C6 | C3 | 118.7° | 121.7° |
| O | C6 | C12 | 122.1° | 118.3° |
| N | C | C3 | 111.8° | 109.4° |
| C | N | C7 | 122.5° | 124.4° |
| N | C | H14 | 110.4° | 109.4° |
| C | C3 | C6 | 116.3° | 121.4° |
| C | C3 | C11 | 124.0° | 118.6° |
| C3 | C | H14 | 110.0° | 109.4° |
| C5 | C8 | C7 | 103.3° | 104.2° |
| C8 | C5 | H3 | 109.5° | 111.0° |
| C5 | C8 | H4 | 111.0° | 110.4° |
| C5 | C8 | H5 | 111.0° | 110.5° |
| C8 | C5 | H18 | 109.5° | 111.0° |
| N | C7 | C8 | 108.1° | 110.1° |
| N | C7 | O2 | 126.9° | 124.9° |
| C8 | C7 | O2 | 125.0° | 125.0° |
| C7 | C8 | H4 | 111.0° | 110.5° |
| C7 | C8 | H5 | 111.0° | 110.6° |
| C3 | C6 | C12 | 119.2° | 120.0° |
| C6 | C3 | C11 | 119.6° | 120.0° |
| C6 | C12 | C14 | 119.6° | 120.4° |
| C6 | C12 | H13 | 120.2° | 119.8° |
| C3 | C11 | C13 | 119.3° | 120.2° |
| C3 | C11 | H12 | 120.3° | 119.9° |
| C12 | C14 | C13 | 121.2° | 119.8° |
| C14 | C12 | H13 | 120.2° | 119.8° |
| C12 | C14 | H15 | 119.4° | 120.1° |
| C11 | C13 | C14 | 121.0° | 119.7° |
| C11 | C13 | C15 | 118.9° | 120.2° |
| C13 | C11 | H12 | 120.3° | 119.9° |
| C14 | C13 | C15 | 120.1° | 120.1° |
| C13 | C14 | H15 | 119.4° | 120.1° |
| C13 | C15 | N1 | 177.7° | 179.9° |
| H2 | C4 | H17 | 109.5° | 110.2° |
| H3 | C5 | H18 | 109.5° | 110.8° |
| H4 | C8 | H5 | 109.5° | 110.6° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H6 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.4° | 109.4° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| H9 | C10 | H11 | 109.5° | 109.4° |
| H10 | C10 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C10 | 37.8° | 64.8° |
| O1 | C1 | C2 | C9 | 82.9° | 174.7° |
| O1 | C1 | C2 | C | 122.3° | 119.8° |
| O1 | C1 | C2 | H1 | 118.9° | 120.6° |
| O1 | C1 | C2 | O | 158.3° | 54.9° |
| O1 | C1 | C | H1 | 118.2° | 120.6° |
| O1 | C1 | C | N | 53.8° | 168.4° |
| O1 | C1 | C | C3 | 174.3° | 71.5° |
| O1 | C1 | C | H14 | 67.6° | 48.5° |
| C10 | C2 | C9 | C1 | 121.1° | 120.6° |
| C10 | C2 | C9 | O | 117.3° | 120.5° |
| C10 | C2 | C1 | O | 120.5° | 119.8° |
| C10 | C2 | C1 | C | 84.5° | 175.4° |
| C10 | C2 | O | C6 | 134.8° | 169.1° |
| C10 | C2 | C1 | H1 | 156.7° | 55.7° |
| C10 | C2 | C9 | H6 | 180.0° | 80.5° |
| C10 | C2 | C9 | H7 | 60.0° | 159.5° |
| C10 | C2 | C9 | H8 | 60.0° | 39.5° |
| C2 | C10 | H9 | H10 | 120.0° | 120.0° |
| C2 | C10 | H9 | H11 | 120.0° | 120.0° |
| C2 | C10 | H10 | H11 | 120.0° | 120.0° |
| C9 | C2 | C1 | O | 118.9° | 119.7° |
| C9 | C2 | C1 | C | 154.8° | 54.9° |
| C9 | C2 | O | C6 | 107.2° | 70.4° |
| C9 | C2 | C1 | H1 | 36.1° | 64.8° |
| C2 | C9 | H6 | H7 | 120.0° | 120.0° |
| C2 | C9 | H6 | H8 | 120.0° | 120.0° |
| C2 | C9 | H7 | H8 | 120.0° | 120.0° |
| C9 | C2 | C10 | H9 | 180.0° | 60.0° |
| C9 | C2 | C10 | H10 | 60.0° | 180.0° |
| C9 | C2 | C10 | H11 | 60.0° | 60.0° |
| C2 | C1 | C | H1 | 118.7° | 119.7° |
| C1 | C2 | O | C6 | 13.3° | 49.3° |
| C2 | C1 | C | N | 176.9° | 71.9° |
| C2 | C1 | C | C3 | 62.6° | 48.2° |
| C1 | C2 | C9 | H6 | 58.8° | 40.1° |
| C1 | C2 | C9 | H7 | 178.9° | 79.9° |
| C1 | C2 | C9 | H8 | 61.2° | 160.1° |
| C1 | C2 | C10 | H9 | 59.0° | 179.5° |
| C1 | C2 | C10 | H10 | 61.0° | 59.5° |
| C1 | C2 | C10 | H11 | 179.1° | 60.6° |
| C2 | C1 | C | H14 | 55.5° | 168.2° |
| C2 | C1 | O1 | H16 | 180.0° | 61.2° |
| O | C2 | C1 | C | 35.9° | 64.8° |
| C2 | O | C6 | C3 | 33.8° | 17.2° |
| C2 | O | C6 | C12 | 147.6° | 162.8° |
| O | C2 | C1 | H1 | 82.8° | 175.5° |
| O | C2 | C9 | H6 | 62.7° | 159.0° |
| O | C2 | C9 | H7 | 57.3° | 39.0° |
| O | C2 | C9 | H8 | 177.3° | 81.0° |
| O | C2 | C10 | H9 | 63.4° | 60.5° |
| O | C2 | C10 | H10 | 176.6° | 59.5° |
| O | C2 | C10 | H11 | 56.6° | 179.5° |
| C1 | C | N | C4 | 33.1° | 60.0° |
| C1 | C | N | C3 | 116.6° | 120.2° |
| C1 | C | N | H14 | 120.7° | 119.9° |
| C1 | C | C3 | H14 | 117.6° | 120.0° |
| C1 | C | N | C7 | 146.4° | 120.0° |
| C1 | C | C3 | C6 | 43.2° | 17.7° |
| C1 | C | C3 | C11 | 135.1° | 162.4° |
| C | C1 | O1 | H16 | 55.6° | 179.9° |
| C5 | C4 | N | H2 | 118.4° | 119.0° |
| C5 | C4 | N | H17 | 118.4° | 119.0° |
| C5 | C4 | N | C | 176.5° | 163.0° |
| C4 | C5 | C8 | H3 | 120.0° | 118.2° |
| C4 | C5 | C8 | H18 | 120.0° | 118.1° |
| C5 | C4 | N | C7 | 4.0° | 17.1° |
| C4 | C5 | C8 | C7 | 4.8° | 24.9° |
| C5 | C4 | H2 | H17 | 124.6° | 121.9° |
| C4 | C5 | H3 | H18 | 120.1° | 123.8° |
| C4 | C5 | C8 | H4 | 123.8° | 143.5° |
| C4 | C5 | C8 | H5 | 114.2° | 93.9° |
| C4 | N | C | C7 | 179.5° | 180.0° |
| C4 | N | C | C3 | 83.4° | 179.8° |
| N | C4 | C5 | C8 | 5.1° | 25.5° |
| C4 | N | C7 | C8 | 1.1° | 0.4° |
| C4 | N | C7 | O2 | 178.1° | 179.6° |
| N | C4 | H2 | H17 | 124.7° | 122.0° |
| N | C4 | C5 | H3 | 114.8° | 92.7° |
| C4 | N | C | H14 | 153.8° | 59.9° |
| N | C4 | C5 | H18 | 125.1° | 143.6° |
| O | C6 | C3 | C | 1.7° | 0.4° |
| O | C6 | C3 | C12 | 178.6° | 179.9° |
| O | C6 | C3 | C11 | 179.9° | 179.7° |
| O | C6 | C12 | C14 | 179.5° | 179.7° |
| O | C6 | C12 | H13 | 0.5° | 0.2° |
| N | C | C3 | H14 | 123.0° | 119.9° |
| C | N | C7 | C8 | 179.4° | 179.6° |
| C | N | C7 | O2 | 1.4° | 0.4° |
| N | C | C3 | C6 | 162.6° | 102.3° |
| N | C | C3 | C11 | 15.7° | 77.5° |
| N | C | C1 | H1 | 64.4° | 47.8° |
| C | N | C4 | H2 | 65.2° | 78.0° |
| C | N | C4 | H17 | 58.1° | 44.0° |
| C3 | C | N | C7 | 97.1° | 0.2° |
| C | C3 | C6 | C11 | 178.4° | 179.9° |
| C | C3 | C6 | C12 | 179.6° | 179.6° |
| C | C3 | C11 | C13 | 179.2° | 179.7° |
| C3 | C | C1 | H1 | 56.1° | 167.9° |
| C | C3 | C11 | H12 | 0.8° | 0.2° |
| C5 | C8 | C7 | N | 2.4° | 16.3° |
| C5 | C8 | C7 | H4 | 119.0° | 118.6° |
| C5 | C8 | C7 | H5 | 119.0° | 118.7° |
| C5 | C8 | C7 | O2 | 178.4° | 163.7° |
| C8 | C5 | C4 | H2 | 113.2° | 93.6° |
| C8 | C5 | H3 | H18 | 120.0° | 123.8° |
| C5 | C8 | H4 | H5 | 122.9° | 122.6° |
| C8 | C5 | C4 | H17 | 123.5° | 144.5° |
| N | C7 | C8 | O2 | 179.2° | 180.0° |
| C7 | N | C4 | H2 | 114.3° | 102.0° |
| N | C7 | C8 | H4 | 121.4° | 134.9° |
| N | C7 | C8 | H5 | 116.6° | 102.4° |
| C7 | N | C | H14 | 25.7° | 120.1° |
| C7 | N | C4 | H17 | 122.4° | 136.1° |
| C7 | C8 | C5 | H3 | 115.2° | 93.3° |
| C7 | C8 | H4 | H5 | 122.9° | 122.7° |
| C7 | C8 | C5 | H18 | 124.8° | 142.9° |
| O2 | C7 | C8 | H4 | 59.4° | 45.1° |
| O2 | C7 | C8 | H5 | 62.6° | 77.6° |
| C3 | C6 | C12 | C14 | 0.9° | 0.2° |
| C6 | C3 | C11 | C13 | 1.0° | 0.2° |
| C6 | C3 | C11 | H12 | 179.1° | 180.0° |
| C3 | C6 | C12 | H13 | 179.1° | 179.9° |
| C6 | C3 | C | H14 | 74.4° | 137.8° |
| C12 | C6 | C3 | C11 | 1.2° | 0.2° |
| C6 | C12 | C14 | H13 | 180.0° | 179.9° |
| C6 | C12 | C14 | C13 | 0.2° | 0.1° |
| C6 | C12 | C14 | H15 | 179.8° | 180.0° |
| C3 | C11 | C13 | H12 | 180.0° | 179.9° |
| C3 | C11 | C13 | C14 | 0.3° | 0.1° |
| C3 | C11 | C13 | C15 | 179.7° | 180.0° |
| C11 | C3 | C | H14 | 107.3° | 42.3° |
| C12 | C14 | C13 | C11 | 0.0° | 0.0° |
| C12 | C14 | C13 | H15 | 180.0° | 179.9° |
| C12 | C14 | C13 | C15 | 179.9° | 179.9° |
| C11 | C13 | C14 | C15 | 180.0° | 179.9° |
| C11 | C13 | C15 | N1 | 65.8° | 27.8° |
| C11 | C13 | C14 | H15 | 179.9° | 179.9° |
| C14 | C13 | C15 | N1 | 114.2° | 152.3° |
| C14 | C13 | C11 | H12 | 179.7° | 179.9° |
| C13 | C14 | C12 | H13 | 179.8° | 180.0° |
| C15 | C13 | C11 | H12 | 0.3° | 0.2° |
| C15 | C13 | C14 | H15 | 0.1° | 0.2° |
| H1 | C1 | C | H14 | 174.2° | 72.1° |
| H1 | C1 | O1 | H16 | 61.9° | 59.4° |
| H2 | C4 | C5 | H3 | 126.8° | 148.2° |
| H2 | C4 | C5 | H18 | 6.7° | 24.5° |
| H3 | C5 | C8 | H4 | 3.8° | 25.3° |
| H3 | C5 | C8 | H5 | 125.9° | 147.9° |
| H3 | C5 | C4 | H17 | 3.6° | 26.3° |
| H4 | C8 | C5 | H18 | 116.2° | 98.4° |
| H5 | C8 | C5 | H18 | 5.8° | 24.2° |
| H6 | C9 | H7 | H8 | 120.0° | 120.0° |
| H9 | C10 | H10 | H11 | 120.0° | 119.9° |
| H13 | C12 | C14 | H15 | 0.2° | 0.1° |
| H17 | C4 | C5 | H18 | 116.5° | 97.4° |
