TU2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C22 | sing | 1.51Å | 1.53Å | |
| C22 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | O09 | sing | 1.43Å | 1.40Å | |
| O21 | C20 | sing | 1.36Å | 1.40Å | |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | O12 | sing | 1.43Å | 1.41Å | |
| C25 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| O12 | C11 | sing | 1.36Å | 1.41Å | |
| O09 | C08 | sing | 1.36Å | 1.40Å | |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.54Å | |
| C11 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C05 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | C03 | doub | 1.40Å | 1.38Å | Aromatic |
| O06 | C05 | sing | 1.36Å | 1.40Å | |
| O06 | C07 | sing | 1.43Å | 1.40Å | |
| C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | N16 | doub | 1.32Å | 1.33Å | Aromatic |
| C17 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| N16 | C15 | sing | 1.33Å | 1.33Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.47Å | 1.53Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C02 | sing | 1.48Å | 1.54Å | |
| C15 | C28 | doub | 1.40Å | 1.39Å | Aromatic |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| C27 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | F29 | sing | 1.35Å | 1.36Å | |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| O21 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C24 | 118.4° | 119.9° |
| C23 | C22 | C20 | 121.4° | 119.9° |
| C22 | C23 | H13 | 109.5° | 109.4° |
| C22 | C23 | H14 | 109.5° | 109.4° |
| C22 | C23 | H15 | 109.5° | 109.5° |
| C24 | C22 | C20 | 120.2° | 120.2° |
| C22 | C24 | C25 | 119.6° | 120.2° |
| C22 | C24 | H16 | 120.2° | 119.9° |
| C22 | C20 | O21 | 121.4° | 120.0° |
| C22 | C20 | C19 | 120.1° | 120.0° |
| C24 | C25 | C18 | 120.5° | 120.0° |
| C25 | C24 | H16 | 120.2° | 119.9° |
| C24 | C25 | H17 | 119.7° | 120.0° |
| C10 | O09 | C08 | 116.6° | 117.0° |
| O09 | C10 | H5 | 109.5° | 109.5° |
| O09 | C10 | H6 | 109.5° | 109.5° |
| O09 | C10 | H7 | 109.5° | 109.5° |
| O21 | C20 | C19 | 118.6° | 120.0° |
| C20 | O21 | H20 | 109.5° | 114.0° |
| C20 | C19 | C18 | 119.9° | 119.8° |
| C20 | C19 | H12 | 120.1° | 120.1° |
| C13 | O12 | C11 | 115.7° | 117.0° |
| O12 | C13 | H8 | 109.5° | 109.4° |
| O12 | C13 | H9 | 109.5° | 109.5° |
| O12 | C13 | H10 | 109.5° | 109.4° |
| C25 | C18 | C19 | 119.8° | 119.8° |
| C25 | C18 | C17 | 120.4° | 120.1° |
| C18 | C25 | H17 | 119.7° | 120.0° |
| O12 | C11 | C08 | 122.3° | 120.0° |
| O12 | C11 | C14 | 118.7° | 120.0° |
| O09 | C08 | C11 | 124.3° | 120.0° |
| O09 | C08 | C05 | 115.2° | 119.9° |
| C19 | C18 | C17 | 119.9° | 120.1° |
| C18 | C19 | H12 | 120.1° | 120.1° |
| C18 | C17 | N16 | 120.4° | 119.6° |
| C18 | C17 | C26 | 119.7° | 119.6° |
| C08 | C11 | C14 | 119.0° | 120.1° |
| C11 | C08 | C05 | 120.4° | 120.2° |
| C11 | C14 | C03 | 120.1° | 119.9° |
| C11 | C14 | H11 | 120.0° | 120.0° |
| C08 | C05 | O06 | 118.4° | 120.0° |
| C08 | C05 | C04 | 120.1° | 120.0° |
| C14 | C03 | C04 | 120.2° | 119.8° |
| C14 | C03 | C02 | 120.6° | 120.0° |
| C03 | C14 | H11 | 120.0° | 120.0° |
| C05 | O06 | C07 | 113.8° | 117.0° |
| O06 | C05 | C04 | 121.5° | 120.0° |
| O06 | C07 | H2 | 109.5° | 109.5° |
| O06 | C07 | H3 | 109.5° | 109.5° |
| O06 | C07 | H4 | 109.5° | 109.5° |
| C05 | C04 | C03 | 120.1° | 120.0° |
| C05 | C04 | H1 | 120.0° | 120.1° |
| N16 | C17 | C26 | 119.9° | 120.8° |
| C17 | N16 | C15 | 122.0° | 121.6° |
| C17 | C26 | C27 | 120.0° | 119.3° |
| C17 | C26 | H18 | 120.0° | 120.4° |
| N16 | C15 | C02 | 118.4° | 119.7° |
| N16 | C15 | C28 | 120.7° | 120.6° |
| C04 | C03 | C02 | 119.2° | 120.1° |
| C03 | C04 | H1 | 119.9° | 120.0° |
| C03 | C02 | C15 | 120.9° | 120.0° |
| C03 | C02 | O01 | 117.9° | 120.0° |
| C26 | C27 | C28 | 118.1° | 118.6° |
| C27 | C26 | H18 | 120.0° | 120.4° |
| C26 | C27 | H19 | 120.9° | 120.7° |
| C02 | C15 | C28 | 120.9° | 119.7° |
| C15 | C02 | O01 | 121.1° | 120.0° |
| C15 | C28 | C27 | 119.3° | 119.2° |
| C15 | C28 | F29 | 121.3° | 120.4° |
| C27 | C28 | F29 | 119.4° | 120.4° |
| C28 | C27 | H19 | 121.0° | 120.7° |
| H2 | C07 | H3 | 109.5° | 109.5° |
| H2 | C07 | H4 | 109.4° | 109.5° |
| H3 | C07 | H4 | 109.5° | 109.4° |
| H5 | C10 | H6 | 109.4° | 109.4° |
| H5 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H8 | C13 | H10 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.4° | 109.5° |
| H13 | C23 | H15 | 109.4° | 109.5° |
| H14 | C23 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C24 | C20 | 179.9° | 179.7° |
| C23 | C22 | C24 | C25 | 179.7° | 179.9° |
| C23 | C22 | C20 | O21 | 0.5° | 0.3° |
| C23 | C22 | C20 | C19 | 179.9° | 179.7° |
| C22 | C23 | H13 | H14 | 120.0° | 119.9° |
| C22 | C23 | H13 | H15 | 120.0° | 120.0° |
| C22 | C23 | H14 | H15 | 120.0° | 120.0° |
| C23 | C22 | C24 | H16 | 0.3° | 0.3° |
| C22 | C24 | C25 | H16 | 180.0° | 179.6° |
| C24 | C22 | C20 | O21 | 179.6° | 180.0° |
| C24 | C22 | C20 | C19 | 0.0° | 0.0° |
| C22 | C24 | C25 | C18 | 0.1° | 0.6° |
| C24 | C22 | C23 | H13 | 90.0° | 90.0° |
| C24 | C22 | C23 | H14 | 150.1° | 150.0° |
| C24 | C22 | C23 | H15 | 30.0° | 30.0° |
| C22 | C24 | C25 | H17 | 179.9° | 180.0° |
| C20 | C22 | C24 | C25 | 0.3° | 0.3° |
| C22 | C20 | O21 | C19 | 179.6° | 180.0° |
| C22 | C20 | C19 | C18 | 0.4° | 0.0° |
| C22 | C20 | C19 | H12 | 179.6° | 180.0° |
| C20 | C22 | C23 | H13 | 90.0° | 89.7° |
| C20 | C22 | C23 | H14 | 30.0° | 30.3° |
| C20 | C22 | C23 | H15 | 150.0° | 150.3° |
| C20 | C22 | C24 | H16 | 179.7° | 180.0° |
| C22 | C20 | O21 | H20 | 180.0° | 90.0° |
| C24 | C25 | C18 | H17 | 180.0° | 179.4° |
| C24 | C25 | C18 | C19 | 0.4° | 0.6° |
| C24 | C25 | C18 | C17 | 179.7° | 179.7° |
| C10 | O09 | C08 | C11 | 59.8° | 90.0° |
| C10 | O09 | C08 | C05 | 120.6° | 90.1° |
| O09 | C10 | H5 | H6 | 120.0° | 120.0° |
| O09 | C10 | H5 | H7 | 120.0° | 120.0° |
| O09 | C10 | H6 | H7 | 120.0° | 120.0° |
| O21 | C20 | C19 | C18 | 180.0° | 180.0° |
| O21 | C20 | C19 | H12 | 0.0° | 0.0° |
| C20 | C19 | C18 | C25 | 0.6° | 0.3° |
| C20 | C19 | C18 | H12 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 180.0° | 180.0° |
| C19 | C20 | O21 | H20 | 0.4° | 90.0° |
| C13 | O12 | C11 | C08 | 158.6° | 174.8° |
| C13 | O12 | C11 | C14 | 22.6° | 5.0° |
| O12 | C13 | H8 | H9 | 120.0° | 120.0° |
| O12 | C13 | H8 | H10 | 120.0° | 119.9° |
| O12 | C13 | H9 | H10 | 120.0° | 120.0° |
| C25 | C18 | C19 | C17 | 179.3° | 179.7° |
| C25 | C18 | C17 | N16 | 8.4° | 167.8° |
| C25 | C18 | C17 | C26 | 171.4° | 12.2° |
| C25 | C18 | C19 | H12 | 179.4° | 179.7° |
| C18 | C25 | C24 | H16 | 179.9° | 179.7° |
| O12 | C11 | C08 | O09 | 0.1° | 0.0° |
| O12 | C11 | C08 | C14 | 178.8° | 179.8° |
| O12 | C11 | C08 | C05 | 179.5° | 179.9° |
| O12 | C11 | C14 | C03 | 179.5° | 179.7° |
| C11 | O12 | C13 | H8 | 180.0° | 57.1° |
| C11 | O12 | C13 | H9 | 60.0° | 177.1° |
| C11 | O12 | C13 | H10 | 60.0° | 62.8° |
| O12 | C11 | C14 | H11 | 0.5° | 0.2° |
| O09 | C08 | C11 | C05 | 179.6° | 179.9° |
| O09 | C08 | C11 | C14 | 178.9° | 179.8° |
| O09 | C08 | C05 | O06 | 1.0° | 0.1° |
| O09 | C08 | C05 | C04 | 179.2° | 179.9° |
| C08 | O09 | C10 | H5 | 180.0° | 60.0° |
| C08 | O09 | C10 | H6 | 60.0° | 59.9° |
| C08 | O09 | C10 | H7 | 60.0° | 179.9° |
| C19 | C18 | C17 | N16 | 170.9° | 12.0° |
| C19 | C18 | C17 | C26 | 9.2° | 168.0° |
| C19 | C18 | C25 | H17 | 179.6° | 180.0° |
| C18 | C17 | N16 | C26 | 179.8° | 180.0° |
| C18 | C17 | N16 | C15 | 179.9° | 180.0° |
| C18 | C17 | C26 | C27 | 179.8° | 179.7° |
| C17 | C18 | C19 | H12 | 0.0° | 0.0° |
| C17 | C18 | C25 | H17 | 0.3° | 0.3° |
| C18 | C17 | C26 | H18 | 0.2° | 0.1° |
| C08 | C11 | C14 | C03 | 0.6° | 0.5° |
| C11 | C08 | C05 | O06 | 179.4° | 180.0° |
| C11 | C08 | C05 | C04 | 0.4° | 0.0° |
| C08 | C11 | C14 | H11 | 179.3° | 180.0° |
| C14 | C11 | C08 | C05 | 0.7° | 0.3° |
| C11 | C14 | C03 | H11 | 180.0° | 179.5° |
| C11 | C14 | C03 | C04 | 0.3° | 0.5° |
| C11 | C14 | C03 | C02 | 180.0° | 179.8° |
| C08 | C05 | O06 | C04 | 179.8° | 179.9° |
| C08 | C05 | O06 | C07 | 176.8° | 180.0° |
| C08 | C05 | C04 | C03 | 0.1° | 0.0° |
| C08 | C05 | C04 | H1 | 179.9° | 180.0° |
| C14 | C03 | C04 | C05 | 0.0° | 0.2° |
| C14 | C03 | C04 | C02 | 179.7° | 179.7° |
| C14 | C03 | C02 | C15 | 16.1° | 28.2° |
| C14 | C03 | C02 | O01 | 164.1° | 151.6° |
| C14 | C03 | C04 | H1 | 180.0° | 179.7° |
| O06 | C05 | C04 | C03 | 179.7° | 179.9° |
| O06 | C05 | C04 | H1 | 0.3° | 0.0° |
| C05 | O06 | C07 | H2 | 180.0° | 180.0° |
| C05 | O06 | C07 | H3 | 60.0° | 60.0° |
| C05 | O06 | C07 | H4 | 60.0° | 60.0° |
| C07 | O06 | C05 | C04 | 3.0° | 0.0° |
| O06 | C07 | H2 | H3 | 120.0° | 120.0° |
| O06 | C07 | H2 | H4 | 120.0° | 120.0° |
| O06 | C07 | H3 | H4 | 120.0° | 120.0° |
| C05 | C04 | C03 | H1 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 179.7° | 180.0° |
| N16 | C17 | C26 | C27 | 0.3° | 0.3° |
| C17 | N16 | C15 | C02 | 179.9° | 180.0° |
| C17 | N16 | C15 | C28 | 0.3° | 0.3° |
| N16 | C17 | C26 | H18 | 179.6° | 179.9° |
| C26 | C17 | N16 | C15 | 0.1° | 0.0° |
| C17 | C26 | C27 | H18 | 180.0° | 179.8° |
| C17 | C26 | C27 | C28 | 0.3° | 0.3° |
| C17 | C26 | C27 | H19 | 179.7° | 180.0° |
| N16 | C15 | C02 | C03 | 44.8° | 5.5° |
| N16 | C15 | C02 | C28 | 179.8° | 179.7° |
| N16 | C15 | C02 | O01 | 134.9° | 174.8° |
| N16 | C15 | C28 | C27 | 0.3° | 0.3° |
| N16 | C15 | C28 | F29 | 179.7° | 179.7° |
| C04 | C03 | C02 | C15 | 164.2° | 152.1° |
| C04 | C03 | C02 | O01 | 15.5° | 28.1° |
| C04 | C03 | C14 | H11 | 179.7° | 180.0° |
| C03 | C02 | C15 | O01 | 179.7° | 179.8° |
| C03 | C02 | C15 | C28 | 135.0° | 174.8° |
| C02 | C03 | C04 | H1 | 0.3° | 0.0° |
| C02 | C03 | C14 | H11 | 0.0° | 0.3° |
| C26 | C27 | C28 | C15 | 0.1° | 0.0° |
| C26 | C27 | C28 | H19 | 180.0° | 179.7° |
| C26 | C27 | C28 | F29 | 180.0° | 180.0° |
| C02 | C15 | C28 | C27 | 179.8° | 180.0° |
| C02 | C15 | C28 | F29 | 0.1° | 0.0° |
| C28 | C15 | C02 | O01 | 45.2° | 5.0° |
| C15 | C28 | C27 | F29 | 180.0° | 180.0° |
| C15 | C28 | C27 | H19 | 179.9° | 179.7° |
| C28 | C27 | C26 | H18 | 179.7° | 179.9° |
| F29 | C28 | C27 | H19 | 0.0° | 0.3° |
| H2 | C07 | H3 | H4 | 120.0° | 120.0° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H8 | C13 | H9 | H10 | 120.0° | 120.0° |
| H13 | C23 | H14 | H15 | 120.0° | 120.1° |
| H16 | C24 | C25 | H17 | 0.1° | 0.3° |
| H18 | C26 | C27 | H19 | 0.3° | 0.2° |
