TLQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.46Å | 1.53Å | |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | C18 | sing | 1.46Å | 1.43Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.43Å | Aromatic |
| C18 | C17 | sing | 1.41Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.36Å | 1.40Å | Aromatic |
| C05 | C17 | sing | 1.41Å | 1.44Å | Aromatic |
| C05 | N06 | sing | 1.39Å | 1.46Å | |
| C17 | C22 | doub | 1.40Å | 1.43Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| N06 | C16 | sing | 1.37Å | 1.31Å | Aromatic |
| N06 | C07 | sing | 1.37Å | 1.35Å | Aromatic |
| C16 | C15 | doub | 1.35Å | 1.36Å | Aromatic |
| C22 | C21 | sing | 1.36Å | 1.40Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.48Å | 1.53Å | |
| C07 | N14 | doub | 1.31Å | 1.35Å | Aromatic |
| C15 | N14 | sing | 1.34Å | 1.32Å | Aromatic |
| C08 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C01 | O1 | doub | 1.21Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 119.2° | 120.5° |
| C01 | C02 | C18 | 120.3° | 120.6° |
| C02 | C01 | H1 | 120.4° | 120.0° |
| C02 | C01 | O1 | 119.3° | 120.0° |
| C02 | C03 | C04 | 119.8° | 120.6° |
| C03 | C02 | C18 | 120.5° | 118.9° |
| C02 | C03 | H4 | 120.1° | 119.7° |
| C03 | C04 | C05 | 120.3° | 121.6° |
| C04 | C03 | H4 | 120.1° | 119.7° |
| C03 | C04 | H5 | 119.9° | 119.2° |
| C02 | C18 | C19 | 120.3° | 121.4° |
| C02 | C18 | C17 | 119.7° | 119.0° |
| C04 | C05 | C17 | 120.1° | 120.4° |
| C04 | C05 | N06 | 118.3° | 119.8° |
| C05 | C04 | H5 | 119.9° | 119.2° |
| C19 | C18 | C17 | 120.1° | 119.6° |
| C18 | C19 | C20 | 119.8° | 119.6° |
| C18 | C19 | H13 | 120.1° | 120.2° |
| C18 | C17 | C05 | 119.6° | 119.4° |
| C18 | C17 | C22 | 119.9° | 119.3° |
| C19 | C20 | C21 | 120.1° | 120.9° |
| C20 | C19 | H13 | 120.1° | 120.2° |
| C19 | C20 | H14 | 120.0° | 119.6° |
| C17 | C05 | N06 | 121.6° | 119.8° |
| C05 | C17 | C22 | 120.5° | 121.2° |
| C05 | N06 | C16 | 122.7° | 126.6° |
| C05 | N06 | C07 | 128.9° | 126.6° |
| C17 | C22 | C21 | 119.9° | 119.6° |
| C17 | C22 | H16 | 120.1° | 120.2° |
| C20 | C21 | C22 | 120.3° | 120.9° |
| C21 | C20 | H14 | 120.0° | 119.5° |
| C20 | C21 | H15 | 119.8° | 119.6° |
| C16 | N06 | C07 | 108.4° | 106.9° |
| N06 | C16 | C15 | 108.4° | 107.0° |
| N06 | C16 | H12 | 125.8° | 126.5° |
| N06 | C07 | C08 | 129.2° | 125.8° |
| N06 | C07 | N14 | 107.3° | 108.3° |
| C16 | C15 | N14 | 107.4° | 108.5° |
| C16 | C15 | H11 | 126.3° | 125.7° |
| C15 | C16 | H12 | 125.8° | 126.5° |
| C22 | C21 | H15 | 119.9° | 119.5° |
| C21 | C22 | H16 | 120.1° | 120.2° |
| C10 | C09 | C08 | 120.2° | 119.8° |
| C09 | C10 | C11 | 120.3° | 120.2° |
| C10 | C09 | H6 | 119.9° | 120.1° |
| C09 | C10 | H7 | 119.9° | 119.9° |
| C09 | C08 | C07 | 121.9° | 120.1° |
| C09 | C08 | C13 | 119.4° | 119.7° |
| C08 | C09 | H6 | 119.9° | 120.1° |
| C10 | C11 | C12 | 119.7° | 120.3° |
| C11 | C10 | H7 | 119.8° | 119.9° |
| C10 | C11 | H8 | 120.2° | 119.9° |
| C08 | C07 | N14 | 123.5° | 125.9° |
| C07 | C08 | C13 | 118.7° | 120.1° |
| C07 | N14 | C15 | 108.5° | 109.4° |
| N14 | C15 | H11 | 126.3° | 125.8° |
| C08 | C13 | C12 | 120.4° | 119.9° |
| C08 | C13 | H10 | 119.8° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.1° |
| C12 | C11 | H8 | 120.1° | 119.9° |
| C11 | C12 | H9 | 120.0° | 119.9° |
| C13 | C12 | H9 | 120.0° | 119.9° |
| C12 | C13 | H10 | 119.8° | 120.1° |
| H1 | C01 | O1 | 120.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C18 | 179.9° | 179.8° |
| C01 | C02 | C03 | C04 | 179.8° | 180.0° |
| C01 | C02 | C18 | C19 | 0.2° | 0.0° |
| C01 | C02 | C18 | C17 | 179.8° | 179.7° |
| C02 | C01 | H1 | O1 | 180.0° | 179.7° |
| C01 | C02 | C03 | H4 | 0.2° | 0.0° |
| C02 | C03 | C04 | H4 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C18 | C19 | 180.0° | 179.8° |
| C03 | C02 | C18 | C17 | 0.1° | 0.5° |
| C03 | C02 | C01 | H1 | 177.6° | 175.1° |
| C02 | C03 | C04 | H5 | 179.9° | 179.9° |
| C03 | C02 | C01 | O1 | 2.4° | 5.2° |
| C04 | C03 | C02 | C18 | 0.1° | 0.2° |
| C03 | C04 | C05 | H5 | 180.0° | 180.0° |
| C03 | C04 | C05 | C17 | 0.1° | 0.0° |
| C03 | C04 | C05 | N06 | 179.4° | 180.0° |
| C02 | C18 | C19 | C17 | 179.9° | 179.7° |
| C02 | C18 | C19 | C20 | 180.0° | 180.0° |
| C02 | C18 | C17 | C05 | 0.1° | 0.5° |
| C02 | C18 | C17 | C22 | 179.9° | 179.7° |
| C18 | C02 | C01 | H1 | 2.5° | 5.1° |
| C18 | C02 | C03 | H4 | 179.9° | 179.8° |
| C02 | C18 | C19 | H13 | 0.0° | 0.0° |
| C18 | C02 | C01 | O1 | 177.5° | 174.5° |
| C04 | C05 | C17 | C18 | 0.1° | 0.3° |
| C04 | C05 | C17 | N06 | 179.5° | 180.0° |
| C04 | C05 | C17 | C22 | 179.9° | 180.0° |
| C04 | C05 | N06 | C16 | 70.0° | 65.0° |
| C04 | C05 | N06 | C07 | 109.0° | 115.0° |
| C05 | C04 | C03 | H4 | 179.9° | 180.0° |
| C18 | C19 | C20 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | C05 | 179.9° | 179.8° |
| C19 | C18 | C17 | C22 | 0.2° | 0.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C18 | C19 | C20 | H14 | 179.8° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.3° |
| C18 | C17 | C05 | C22 | 179.8° | 179.8° |
| C18 | C17 | C05 | N06 | 179.4° | 179.7° |
| C18 | C17 | C22 | C21 | 0.0° | 0.6° |
| C17 | C18 | C19 | H13 | 179.9° | 179.7° |
| C18 | C17 | C22 | H16 | 180.0° | 179.7° |
| C19 | C20 | C21 | H14 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.6° |
| C19 | C20 | C21 | H15 | 179.7° | 180.0° |
| C17 | C05 | N06 | C16 | 109.6° | 115.0° |
| C17 | C05 | N06 | C07 | 71.5° | 65.0° |
| C05 | C17 | C22 | C21 | 179.8° | 179.2° |
| C17 | C05 | C04 | H5 | 179.9° | 180.0° |
| C05 | C17 | C22 | H16 | 0.2° | 0.0° |
| N06 | C05 | C17 | C22 | 0.4° | 0.0° |
| C05 | N06 | C16 | C07 | 179.2° | 180.0° |
| C05 | N06 | C16 | C15 | 179.5° | 179.9° |
| C05 | N06 | C07 | C08 | 0.6° | 0.0° |
| C05 | N06 | C07 | N14 | 179.5° | 179.8° |
| N06 | C05 | C04 | H5 | 0.6° | 0.0° |
| C05 | N06 | C16 | H12 | 0.5° | 0.1° |
| C17 | C22 | C21 | C20 | 0.2° | 0.9° |
| C17 | C22 | C21 | H16 | 180.0° | 179.1° |
| C17 | C22 | C21 | H15 | 179.8° | 179.7° |
| C20 | C21 | C22 | H15 | 180.0° | 179.4° |
| C21 | C20 | C19 | H13 | 179.8° | 180.0° |
| C20 | C21 | C22 | H16 | 179.8° | 180.0° |
| N06 | C16 | C15 | H12 | 180.0° | 180.0° |
| C16 | N06 | C07 | C08 | 179.7° | 180.0° |
| C16 | N06 | C07 | N14 | 0.4° | 0.3° |
| N06 | C16 | C15 | N14 | 0.1° | 0.0° |
| N06 | C16 | C15 | H11 | 179.9° | 179.8° |
| C07 | N06 | C16 | C15 | 0.3° | 0.2° |
| N06 | C07 | C08 | C09 | 22.3° | 15.5° |
| N06 | C07 | C08 | N14 | 179.9° | 179.7° |
| N06 | C07 | N14 | C15 | 0.3° | 0.3° |
| N06 | C07 | C08 | C13 | 158.5° | 164.7° |
| C07 | N06 | C16 | H12 | 179.7° | 179.9° |
| C16 | C15 | N14 | C07 | 0.1° | 0.2° |
| C16 | C15 | N14 | H11 | 180.0° | 179.8° |
| C22 | C21 | C20 | H14 | 179.7° | 179.4° |
| C10 | C09 | C08 | H6 | 180.0° | 180.0° |
| C09 | C10 | C11 | H7 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 179.8° | 180.0° |
| C10 | C09 | C08 | C13 | 0.6° | 0.3° |
| C09 | C10 | C11 | C12 | 0.4° | 0.0° |
| C09 | C10 | C11 | H8 | 179.6° | 180.0° |
| C08 | C09 | C10 | C11 | 0.6° | 0.0° |
| C09 | C08 | C07 | C13 | 179.2° | 179.7° |
| C09 | C08 | C07 | N14 | 157.8° | 164.7° |
| C09 | C08 | C13 | C12 | 0.4° | 0.6° |
| C08 | C09 | C10 | H7 | 179.4° | 180.0° |
| C09 | C08 | C13 | H10 | 179.6° | 179.7° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.3° |
| C11 | C10 | C09 | H6 | 179.4° | 180.0° |
| C10 | C11 | C12 | H9 | 179.9° | 180.0° |
| C08 | C07 | N14 | C15 | 179.8° | 180.0° |
| C07 | C08 | C13 | C12 | 179.6° | 179.7° |
| C07 | C08 | C09 | H6 | 0.2° | 0.0° |
| C07 | C08 | C13 | H10 | 0.4° | 0.0° |
| N14 | C07 | C08 | C13 | 21.4° | 15.0° |
| C07 | N14 | C15 | H11 | 179.8° | 179.9° |
| N14 | C15 | C16 | H12 | 179.9° | 180.0° |
| C08 | C13 | C12 | C11 | 0.1° | 0.6° |
| C08 | C13 | C12 | H10 | 180.0° | 179.7° |
| C13 | C08 | C09 | H6 | 179.4° | 179.8° |
| C08 | C13 | C12 | H9 | 179.9° | 179.7° |
| C11 | C12 | C13 | H9 | 180.0° | 179.7° |
| C12 | C11 | C10 | H7 | 179.6° | 180.0° |
| C11 | C12 | C13 | H10 | 179.9° | 179.7° |
| C13 | C12 | C11 | H8 | 179.9° | 179.7° |
| H4 | C03 | C04 | H5 | 0.0° | 0.0° |
| H6 | C09 | C10 | H7 | 0.6° | 0.0° |
| H7 | C10 | C11 | H8 | 0.4° | 0.0° |
| H8 | C11 | C12 | H9 | 0.1° | 0.0° |
| H9 | C12 | C13 | H10 | 0.1° | 0.0° |
| H11 | C15 | C16 | H12 | 0.1° | 0.2° |
| H13 | C19 | C20 | H14 | 0.2° | 0.0° |
| H14 | C20 | C21 | H15 | 0.3° | 0.0° |
| H15 | C21 | C22 | H16 | 0.2° | 0.6° |
