TZU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.33Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.32Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.52Å | 1.42Å | |
| C1 | C9 | sing | 1.51Å | 1.39Å | |
| C7 | O2 | sing | 1.46Å | 1.42Å | |
| C7 | C8 | sing | 1.56Å | 1.37Å | |
| C9 | C8 | sing | 1.55Å | 1.49Å | |
| O2 | C10 | sing | 1.34Å | 1.41Å | |
| C8 | C11 | sing | 1.54Å | 1.34Å | |
| C10 | C11 | sing | 1.51Å | 1.40Å | |
| C10 | O1 | doub | 1.21Å | 1.22Å | |
| C11 | C12 | sing | 1.53Å | 1.34Å | |
| C12 | O3 | sing | 1.43Å | 1.36Å | |
| O3 | C13 | sing | 1.43Å | 1.41Å | |
| C13 | C14 | sing | 1.51Å | 1.38Å | |
| C13 | O5 | sing | 1.45Å | 1.52Å | |
| C14 | C15 | doub | 1.33Å | 1.32Å | |
| O5 | C16 | sing | 1.35Å | 1.31Å | |
| C15 | C16 | sing | 1.47Å | 1.32Å | |
| C15 | C17 | sing | 1.51Å | 1.49Å | |
| C16 | O4 | doub | 1.22Å | 1.23Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 116.7° | 119.9° |
| C4 | C3 | C2 | 119.0° | 119.9° |
| C4 | C3 | H2 | 120.5° | 120.0° |
| C3 | C4 | H3 | 121.6° | 120.0° |
| C4 | C5 | C6 | 122.5° | 120.2° |
| C5 | C4 | H3 | 121.7° | 120.1° |
| C4 | C5 | H4 | 118.8° | 119.9° |
| C3 | C2 | C1 | 122.5° | 120.2° |
| C3 | C2 | H1 | 118.8° | 119.9° |
| C2 | C3 | H2 | 120.5° | 120.1° |
| C5 | C6 | C1 | 120.3° | 119.9° |
| C5 | C6 | C7 | 126.6° | 130.3° |
| C6 | C5 | H4 | 118.7° | 120.0° |
| C2 | C1 | C6 | 118.2° | 119.9° |
| C2 | C1 | C9 | 132.7° | 130.4° |
| C1 | C2 | H1 | 118.8° | 119.9° |
| C1 | C6 | C7 | 112.5° | 109.9° |
| C6 | C1 | C9 | 107.2° | 109.8° |
| C6 | C7 | O2 | 116.1° | 109.1° |
| C6 | C7 | C8 | 94.6° | 104.7° |
| C6 | C7 | H5 | 115.6° | 112.5° |
| C1 | C9 | C8 | 93.4° | 105.1° |
| C1 | C9 | H7 | 113.3° | 110.3° |
| C1 | C9 | H8 | 113.3° | 110.3° |
| O2 | C7 | C8 | 94.5° | 104.3° |
| C7 | O2 | C10 | 96.3° | 110.2° |
| O2 | C7 | H5 | 115.6° | 112.4° |
| C7 | C8 | C9 | 109.3° | 101.9° |
| C7 | C8 | C11 | 110.4° | 102.2° |
| C8 | C7 | H5 | 116.5° | 113.2° |
| C7 | C8 | H6 | 105.6° | 114.0° |
| C9 | C8 | C11 | 120.0° | 108.8° |
| C9 | C8 | H6 | 104.3° | 115.0° |
| C8 | C9 | H7 | 113.3° | 110.7° |
| C8 | C9 | H8 | 113.3° | 109.9° |
| O2 | C10 | C11 | 113.9° | 109.9° |
| O2 | C10 | O1 | 126.6° | 125.1° |
| C8 | C11 | C10 | 93.0° | 105.1° |
| C8 | C11 | C12 | 130.1° | 110.3° |
| C11 | C8 | H6 | 106.0° | 113.7° |
| C8 | C11 | H9 | 98.7° | 110.4° |
| C11 | C10 | O1 | 114.5° | 125.1° |
| C10 | C11 | C12 | 129.8° | 110.3° |
| C10 | C11 | H9 | 98.3° | 110.3° |
| C11 | C12 | O3 | 109.1° | 109.4° |
| C12 | C11 | H9 | 98.7° | 110.4° |
| C11 | C12 | H10 | 109.6° | 109.5° |
| C11 | C12 | H11 | 109.6° | 109.5° |
| C12 | O3 | C13 | 127.7° | 114.0° |
| O3 | C12 | H10 | 109.5° | 109.5° |
| O3 | C12 | H11 | 109.6° | 109.4° |
| O3 | C13 | C14 | 98.6° | 110.1° |
| O3 | C13 | O5 | 97.9° | 110.2° |
| O3 | C13 | H12 | 118.1° | 110.2° |
| C14 | C13 | O5 | 104.0° | 106.0° |
| C13 | C14 | C15 | 107.1° | 107.0° |
| C14 | C13 | H12 | 118.8° | 110.1° |
| C13 | C14 | H13 | 126.4° | 126.5° |
| C13 | O5 | C16 | 105.9° | 107.6° |
| O5 | C13 | H12 | 116.0° | 110.1° |
| C14 | C15 | C16 | 113.6° | 109.5° |
| C14 | C15 | C17 | 122.9° | 125.3° |
| C15 | C14 | H13 | 126.4° | 126.5° |
| O5 | C16 | C15 | 109.2° | 110.0° |
| O5 | C16 | O4 | 126.4° | 125.0° |
| C16 | C15 | C17 | 123.5° | 125.2° |
| C15 | C16 | O4 | 124.4° | 125.0° |
| C15 | C17 | H14 | 109.5° | 109.5° |
| C15 | C17 | H15 | 109.5° | 109.4° |
| C15 | C17 | H16 | 109.4° | 109.4° |
| H7 | C9 | H8 | 109.4° | 110.4° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.5° |
| H14 | C17 | H16 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.5° | 0.2° |
| C4 | C3 | C2 | C1 | 4.1° | 0.1° |
| C4 | C3 | C2 | H1 | 175.9° | 180.0° |
| C3 | C4 | C5 | H4 | 178.5° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 6.9° | 0.4° |
| C4 | C5 | C6 | C7 | 176.9° | 179.8° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 9.3° | 0.3° |
| C3 | C2 | C1 | C9 | 171.4° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 10.6° | 0.5° |
| C5 | C6 | C1 | C7 | 171.4° | 179.5° |
| C5 | C6 | C1 | C9 | 176.9° | 179.8° |
| C5 | C6 | C7 | O2 | 110.5° | 86.6° |
| C5 | C6 | C7 | C8 | 152.2° | 162.2° |
| C6 | C5 | C4 | H3 | 178.5° | 179.7° |
| C5 | C6 | C7 | H5 | 29.8° | 38.9° |
| C2 | C1 | C6 | C9 | 166.3° | 179.7° |
| C2 | C1 | C6 | C7 | 178.1° | 179.9° |
| C2 | C1 | C9 | C8 | 163.3° | 161.7° |
| C1 | C2 | C3 | H2 | 175.9° | 180.0° |
| C2 | C1 | C9 | H7 | 79.5° | 79.0° |
| C2 | C1 | C9 | H8 | 46.0° | 43.2° |
| C1 | C6 | C7 | O2 | 78.8° | 92.8° |
| C1 | C6 | C7 | C8 | 18.5° | 18.4° |
| C6 | C1 | C9 | C8 | 33.1° | 18.0° |
| C6 | C1 | C2 | H1 | 170.7° | 179.8° |
| C1 | C6 | C5 | H4 | 173.1° | 179.8° |
| C1 | C6 | C7 | H5 | 140.9° | 141.7° |
| C6 | C1 | C9 | H7 | 84.1° | 101.4° |
| C6 | C1 | C9 | H8 | 150.4° | 136.4° |
| C7 | C6 | C1 | C9 | 11.7° | 0.4° |
| C6 | C7 | O2 | C8 | 97.4° | 111.5° |
| C6 | C7 | O2 | H5 | 140.3° | 125.5° |
| C6 | C7 | C8 | H5 | 121.7° | 122.8° |
| C6 | C7 | C8 | C9 | 41.7° | 27.9° |
| C6 | C7 | O2 | C10 | 142.6° | 141.1° |
| C6 | C7 | C8 | C11 | 175.8° | 140.3° |
| C7 | C6 | C5 | H4 | 3.1° | 0.4° |
| C6 | C7 | C8 | H6 | 70.1° | 96.6° |
| C1 | C9 | C8 | C7 | 49.3° | 27.7° |
| C1 | C9 | C8 | H7 | 117.3° | 119.1° |
| C1 | C9 | C8 | H8 | 117.3° | 118.7° |
| C1 | C9 | C8 | C11 | 178.2° | 135.2° |
| C9 | C1 | C2 | H1 | 8.6° | 0.2° |
| C1 | C9 | C8 | H6 | 63.3° | 96.1° |
| C1 | C9 | H7 | H8 | 127.6° | 122.2° |
| O2 | C7 | C8 | H5 | 121.6° | 122.6° |
| O2 | C7 | C8 | C9 | 75.1° | 86.8° |
| O2 | C7 | C8 | C11 | 59.1° | 25.7° |
| C7 | O2 | C10 | C11 | 26.8° | 20.6° |
| C7 | O2 | C10 | O1 | 179.7° | 159.4° |
| O2 | C7 | C8 | H6 | 173.2° | 148.8° |
| C7 | C8 | C9 | C11 | 129.0° | 107.4° |
| C7 | C8 | C9 | H6 | 112.6° | 123.8° |
| C8 | C7 | O2 | C10 | 45.2° | 29.7° |
| C7 | C8 | C11 | H6 | 113.9° | 123.3° |
| C7 | C8 | C11 | C10 | 40.1° | 14.4° |
| C7 | C8 | C11 | C12 | 167.9° | 133.3° |
| C7 | C8 | C9 | H7 | 68.0° | 91.3° |
| C7 | C8 | C9 | H8 | 166.5° | 146.5° |
| C7 | C8 | C11 | H9 | 58.8° | 104.5° |
| C9 | C8 | C11 | H6 | 117.6° | 129.5° |
| C9 | C8 | C11 | C10 | 88.4° | 92.8° |
| C9 | C8 | C11 | C12 | 63.6° | 26.1° |
| C9 | C8 | C7 | H5 | 163.4° | 150.7° |
| C8 | C9 | H7 | H8 | 127.5° | 121.9° |
| C9 | C8 | C11 | H9 | 172.7° | 148.3° |
| O2 | C10 | C11 | C8 | 5.8° | 2.7° |
| O2 | C10 | C11 | O1 | 156.8° | 180.0° |
| O2 | C10 | C11 | C12 | 157.9° | 116.2° |
| C10 | O2 | C7 | H5 | 77.1° | 93.4° |
| O2 | C10 | C11 | H9 | 93.4° | 121.7° |
| C8 | C11 | C10 | C12 | 152.1° | 118.9° |
| C8 | C11 | C10 | H9 | 99.2° | 119.0° |
| C8 | C11 | C10 | O1 | 151.0° | 177.3° |
| C8 | C11 | C12 | H9 | 109.1° | 122.2° |
| C8 | C11 | C12 | O3 | 151.9° | 173.1° |
| C11 | C8 | C7 | H5 | 62.5° | 96.8° |
| C11 | C8 | C9 | H7 | 61.0° | 16.1° |
| C11 | C8 | C9 | H8 | 64.5° | 106.1° |
| C8 | C11 | C12 | H10 | 31.9° | 66.9° |
| C8 | C11 | C12 | H11 | 88.2° | 53.2° |
| C10 | C11 | C12 | H9 | 108.5° | 122.1° |
| C10 | C11 | C12 | O3 | 9.5° | 71.3° |
| C10 | C11 | C8 | H6 | 154.0° | 137.8° |
| C10 | C11 | C12 | H10 | 110.4° | 48.8° |
| C10 | C11 | C12 | H11 | 129.4° | 168.8° |
| O1 | C10 | C11 | C12 | 1.1° | 63.8° |
| O1 | C10 | C11 | H9 | 109.8° | 58.3° |
| C11 | C12 | O3 | H10 | 119.9° | 120.1° |
| C11 | C12 | O3 | H11 | 120.0° | 119.9° |
| C11 | C12 | O3 | C13 | 172.4° | 180.0° |
| C12 | C11 | C8 | H6 | 54.0° | 103.4° |
| C11 | C12 | H10 | H11 | 120.2° | 120.0° |
| C12 | O3 | C13 | C14 | 64.5° | 175.0° |
| C12 | O3 | C13 | O5 | 170.0° | 68.4° |
| O3 | C12 | C11 | H9 | 99.0° | 50.9° |
| O3 | C12 | H10 | H11 | 120.1° | 120.0° |
| C12 | O3 | C13 | H12 | 64.9° | 53.3° |
| O3 | C13 | C14 | O5 | 100.4° | 119.2° |
| O3 | C13 | C14 | H12 | 128.8° | 121.7° |
| O3 | C13 | O5 | H12 | 126.6° | 121.7° |
| O3 | C13 | C14 | C15 | 97.0° | 119.2° |
| O3 | C13 | O5 | C16 | 97.4° | 119.2° |
| C13 | O3 | C12 | H10 | 67.7° | 59.9° |
| C13 | O3 | C12 | H11 | 52.4° | 60.1° |
| O3 | C13 | C14 | H13 | 83.0° | 60.8° |
| C14 | C13 | O5 | H12 | 132.4° | 119.1° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C14 | C13 | O5 | C16 | 3.6° | 0.0° |
| C13 | C14 | C15 | C16 | 2.3° | 0.0° |
| C13 | C14 | C15 | C17 | 178.3° | 180.0° |
| O5 | C13 | C14 | C15 | 3.4° | 0.0° |
| C13 | O5 | C16 | C15 | 2.3° | 0.0° |
| C13 | O5 | C16 | O4 | 179.1° | 180.0° |
| O5 | C13 | C14 | H13 | 176.6° | 180.0° |
| C14 | C15 | C16 | O5 | 0.2° | 0.0° |
| C14 | C15 | C16 | C17 | 179.4° | 180.0° |
| C14 | C15 | C16 | O4 | 178.8° | 180.0° |
| C15 | C14 | C13 | H12 | 134.2° | 119.1° |
| C14 | C15 | C17 | H14 | 180.0° | 90.0° |
| C14 | C15 | C17 | H15 | 60.0° | 150.0° |
| C14 | C15 | C17 | H16 | 60.0° | 30.0° |
| O5 | C16 | C15 | O4 | 178.5° | 179.9° |
| O5 | C16 | C15 | C17 | 179.2° | 180.0° |
| C16 | O5 | C13 | H12 | 136.0° | 119.1° |
| C16 | C15 | C14 | H13 | 177.7° | 180.0° |
| C16 | C15 | C17 | H14 | 0.6° | 90.0° |
| C16 | C15 | C17 | H15 | 119.4° | 30.0° |
| C16 | C15 | C17 | H16 | 120.6° | 149.9° |
| C17 | C15 | C16 | O4 | 0.7° | 0.0° |
| C17 | C15 | C14 | H13 | 1.7° | 0.0° |
| C15 | C17 | H14 | H15 | 120.0° | 120.0° |
| C15 | C17 | H14 | H16 | 120.0° | 120.0° |
| C15 | C17 | H15 | H16 | 120.0° | 119.9° |
| H1 | C2 | C3 | H2 | 4.1° | 0.1° |
| H2 | C3 | C4 | H3 | 0.0° | 0.1° |
| H3 | C4 | C5 | H4 | 1.5° | 0.1° |
| H5 | C7 | C8 | H6 | 51.6° | 26.2° |
| H6 | C8 | C9 | H7 | 179.4° | 144.9° |
| H6 | C8 | C9 | H8 | 53.9° | 22.7° |
| H6 | C8 | C11 | H9 | 55.1° | 18.8° |
| H9 | C11 | C12 | H10 | 141.1° | 170.9° |
| H9 | C11 | C12 | H11 | 21.0° | 69.0° |
| H12 | C13 | C14 | H13 | 45.8° | 60.9° |
| H14 | C17 | H15 | H16 | 120.0° | 120.1° |
