ZTQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C3 | sing | 1.36Å | 1.38Å | |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.48Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| O2 | C15 | doub | 1.21Å | 1.26Å | |
| C2 | C15 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | O3 | sing | 1.34Å | 1.25Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C7 | 120.9° | 119.9° |
| C12 | C11 | C10 | 120.0° | 120.1° |
| C12 | C11 | H11 | 120.0° | 119.9° |
| C11 | C12 | H12 | 119.5° | 120.1° |
| C12 | C7 | C6 | 120.6° | 120.1° |
| C12 | C7 | C8 | 118.0° | 119.8° |
| C7 | C12 | H12 | 119.5° | 120.0° |
| C11 | C10 | C9 | 119.9° | 120.3° |
| C11 | C10 | H4 | 120.0° | 119.9° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C13 | C14 | C3 | 119.9° | 120.0° |
| C14 | C13 | C6 | 121.5° | 120.0° |
| C14 | C13 | H5 | 119.2° | 120.0° |
| C13 | C14 | H13 | 120.0° | 120.0° |
| C14 | C3 | O1 | 115.6° | 119.9° |
| C14 | C3 | C4 | 119.8° | 120.2° |
| C3 | C14 | H13 | 120.0° | 119.9° |
| C13 | C6 | C7 | 120.7° | 120.1° |
| C13 | C6 | C5 | 117.5° | 119.8° |
| C6 | C13 | H5 | 119.3° | 120.0° |
| C3 | O1 | C2 | 120.9° | 117.0° |
| O1 | C3 | C4 | 124.6° | 119.9° |
| O1 | C2 | C1 | 106.2° | 109.5° |
| O1 | C2 | C15 | 106.1° | 109.4° |
| O1 | C2 | H9 | 113.1° | 109.5° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C3 | C4 | H1 | 120.2° | 120.0° |
| C7 | C6 | C5 | 121.7° | 120.1° |
| C6 | C7 | C8 | 121.3° | 120.1° |
| C6 | C5 | C4 | 121.6° | 120.0° |
| C6 | C5 | H2 | 119.2° | 120.0° |
| C7 | C8 | C9 | 120.8° | 119.9° |
| C7 | C8 | H3 | 119.6° | 120.1° |
| C10 | C9 | C8 | 120.2° | 120.1° |
| C9 | C10 | H4 | 120.0° | 119.8° |
| C10 | C9 | H10 | 119.9° | 120.0° |
| C1 | C2 | C15 | 108.0° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C1 | H7 | 109.4° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C1 | C2 | H9 | 111.5° | 109.5° |
| O2 | C15 | C2 | 116.8° | 120.0° |
| O2 | C15 | O3 | 125.8° | 119.9° |
| C2 | C15 | O3 | 117.4° | 120.0° |
| C15 | C2 | H9 | 111.6° | 109.4° |
| C5 | C4 | H1 | 120.2° | 120.0° |
| C4 | C5 | H2 | 119.2° | 120.0° |
| C15 | O3 | H14 | 109.5° | 117.0° |
| C9 | C8 | H3 | 119.6° | 120.0° |
| C8 | C9 | H10 | 119.9° | 119.9° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C7 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.7° |
| C11 | C12 | C7 | C6 | 178.7° | 180.0° |
| C11 | C12 | C7 | C8 | 3.9° | 0.3° |
| C12 | C11 | C10 | C9 | 1.6° | 0.3° |
| C12 | C11 | C10 | H4 | 178.4° | 180.0° |
| C7 | C12 | C11 | C10 | 3.2° | 0.0° |
| C12 | C7 | C6 | C13 | 23.5° | 179.8° |
| C12 | C7 | C6 | C8 | 177.3° | 179.7° |
| C12 | C7 | C6 | C5 | 159.6° | 0.3° |
| C12 | C7 | C8 | C9 | 3.1° | 0.3° |
| C12 | C7 | C8 | H3 | 176.9° | 179.8° |
| C7 | C12 | C11 | H11 | 176.8° | 179.7° |
| C11 | C10 | C9 | H4 | 180.0° | 179.6° |
| C11 | C10 | C9 | C8 | 0.8° | 0.3° |
| C11 | C10 | C9 | H10 | 179.2° | 179.7° |
| C10 | C11 | C12 | H12 | 176.8° | 180.0° |
| C13 | C14 | C3 | H13 | 180.0° | 179.7° |
| C14 | C13 | C6 | H5 | 180.0° | 179.9° |
| C13 | C14 | C3 | O1 | 177.6° | 180.0° |
| C13 | C14 | C3 | C4 | 2.5° | 0.6° |
| C14 | C13 | C6 | C7 | 179.0° | 180.0° |
| C14 | C13 | C6 | C5 | 2.0° | 0.1° |
| C3 | C14 | C13 | C6 | 0.8° | 0.3° |
| C14 | C3 | O1 | C4 | 179.9° | 179.4° |
| C14 | C3 | O1 | C2 | 164.7° | 4.9° |
| C14 | C3 | C4 | C5 | 1.3° | 0.6° |
| C14 | C3 | C4 | H1 | 178.8° | 179.8° |
| C3 | C14 | C13 | H5 | 179.2° | 179.8° |
| C13 | C6 | C7 | C5 | 176.9° | 180.0° |
| C13 | C6 | C7 | C8 | 159.2° | 0.0° |
| C13 | C6 | C5 | C4 | 3.3° | 0.0° |
| C13 | C6 | C5 | H2 | 176.8° | 180.0° |
| C6 | C13 | C14 | H13 | 179.2° | 180.0° |
| C3 | O1 | C2 | C1 | 125.1° | 84.7° |
| C3 | O1 | C2 | C15 | 120.1° | 155.3° |
| O1 | C3 | C4 | C5 | 178.9° | 180.0° |
| O1 | C3 | C4 | H1 | 1.1° | 0.3° |
| C3 | O1 | C2 | H9 | 2.5° | 35.4° |
| O1 | C3 | C14 | H13 | 2.4° | 0.3° |
| C2 | O1 | C3 | C4 | 15.2° | 174.5° |
| O1 | C2 | C1 | C15 | 113.4° | 120.0° |
| O1 | C2 | C1 | H9 | 123.6° | 120.1° |
| O1 | C2 | C15 | O2 | 29.0° | 5.0° |
| O1 | C2 | C15 | H9 | 123.5° | 120.0° |
| O1 | C2 | C15 | O3 | 150.1° | 175.0° |
| O1 | C2 | C1 | H6 | 180.0° | 180.0° |
| O1 | C2 | C1 | H7 | 60.0° | 60.1° |
| O1 | C2 | C1 | H8 | 60.0° | 60.0° |
| C3 | C4 | C5 | C6 | 1.7° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | H2 | 178.3° | 179.8° |
| C4 | C3 | C14 | H13 | 177.5° | 179.7° |
| C7 | C6 | C5 | C4 | 179.7° | 180.0° |
| C6 | C7 | C8 | C9 | 179.5° | 180.0° |
| C7 | C6 | C5 | H2 | 0.2° | 0.1° |
| C6 | C7 | C8 | H3 | 0.5° | 0.1° |
| C7 | C6 | C13 | H5 | 0.9° | 0.1° |
| C6 | C7 | C12 | H12 | 1.3° | 0.0° |
| C5 | C6 | C7 | C8 | 17.7° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 178.3° | 179.9° |
| C5 | C6 | C13 | H5 | 178.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.6° | 0.0° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | H10 | 178.4° | 180.0° |
| C8 | C7 | C12 | H12 | 176.0° | 179.7° |
| C10 | C9 | C8 | H10 | 180.0° | 180.0° |
| C10 | C9 | C8 | H3 | 178.4° | 179.9° |
| C9 | C10 | C11 | H11 | 178.4° | 180.0° |
| C1 | C2 | C15 | O2 | 84.6° | 115.0° |
| C1 | C2 | C15 | H9 | 122.9° | 120.0° |
| C1 | C2 | C15 | O3 | 96.4° | 65.0° |
| C2 | C1 | H6 | H7 | 120.0° | 119.9° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| O2 | C15 | C2 | O3 | 179.0° | 180.0° |
| O2 | C15 | C2 | H9 | 152.5° | 125.0° |
| O2 | C15 | O3 | H14 | 0.0° | 0.1° |
| C15 | C2 | C1 | H6 | 66.6° | 60.0° |
| C15 | C2 | C1 | H7 | 173.5° | 179.9° |
| C15 | C2 | C1 | H8 | 53.4° | 60.0° |
| C2 | C15 | O3 | H14 | 178.9° | 180.0° |
| O3 | C15 | C2 | H9 | 26.5° | 55.0° |
| C8 | C9 | C10 | H4 | 179.2° | 180.0° |
| H1 | C4 | C5 | H2 | 1.7° | 0.1° |
| H3 | C8 | C9 | H10 | 1.6° | 0.1° |
| H4 | C10 | C9 | H10 | 0.8° | 0.1° |
| H4 | C10 | C11 | H11 | 1.6° | 0.4° |
| H5 | C13 | C14 | H13 | 0.8° | 0.1° |
| H6 | C1 | H7 | H8 | 120.0° | 120.1° |
| H6 | C1 | C2 | H9 | 56.4° | 59.9° |
| H7 | C1 | C2 | H9 | 63.6° | 60.0° |
| H8 | C1 | C2 | H9 | 176.4° | 179.9° |
| H11 | C11 | C12 | H12 | 3.2° | 0.3° |
