TU3
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 | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | O09 | sing | 1.43Å | 1.40Å | |
| O21 | C20 | sing | 1.36Å | 1.41Å | |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| O06 | C07 | sing | 1.43Å | 1.40Å | |
| O06 | C05 | sing | 1.36Å | 1.41Å | |
| C25 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| O09 | C08 | sing | 1.36Å | 1.41Å | |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.53Å | |
| C08 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C04 | C03 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | O12 | sing | 1.36Å | 1.40Å | |
| C11 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| O12 | C13 | sing | 1.43Å | 1.40Å | |
| C17 | N16 | doub | 1.33Å | 1.33Å | Aromatic |
| C17 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| N16 | C15 | sing | 1.33Å | 1.32Å | Aromatic |
| C03 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.47Å | 1.52Å | |
| C26 | N27 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | C02 | sing | 1.48Å | 1.53Å | |
| C15 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| N27 | C28 | sing | 1.32Å | 1.33Å | Aromatic |
| 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 | |
| C28 | 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 | 118.5° | 119.9° |
| C23 | C22 | C20 | 121.4° | 119.9° |
| C22 | C23 | H13 | 109.5° | 109.5° |
| C22 | C23 | H14 | 109.5° | 109.5° |
| 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 | 121.1° | 120.0° |
| C22 | C20 | C19 | 119.9° | 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 | 119.7° | 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 | 119.0° | 120.0° |
| C20 | O21 | H20 | 109.5° | 114.1° |
| C20 | C19 | C18 | 119.6° | 119.8° |
| C20 | C19 | H12 | 120.2° | 120.1° |
| C07 | O06 | C05 | 115.6° | 117.0° |
| O06 | C07 | H2 | 109.5° | 109.5° |
| O06 | C07 | H3 | 109.5° | 109.4° |
| O06 | C07 | H4 | 109.5° | 109.5° |
| O06 | C05 | C08 | 124.4° | 120.0° |
| O06 | C05 | C04 | 116.7° | 120.0° |
| C25 | C18 | C19 | 120.2° | 119.8° |
| C25 | C18 | C17 | 118.3° | 120.1° |
| C18 | C25 | H17 | 119.7° | 120.0° |
| O09 | C08 | C05 | 126.3° | 119.9° |
| O09 | C08 | C11 | 114.2° | 119.9° |
| C19 | C18 | C17 | 121.4° | 120.1° |
| C18 | C19 | H12 | 120.2° | 120.1° |
| C08 | C05 | C04 | 118.9° | 120.1° |
| C05 | C08 | C11 | 119.5° | 120.1° |
| C05 | C04 | C03 | 121.0° | 119.9° |
| C05 | C04 | H1 | 119.5° | 120.0° |
| C18 | C17 | N16 | 118.7° | 120.0° |
| C18 | C17 | C26 | 121.9° | 120.1° |
| C08 | C11 | O12 | 118.3° | 120.0° |
| C08 | C11 | C14 | 121.1° | 120.1° |
| C04 | C03 | C14 | 120.0° | 119.9° |
| C04 | C03 | C02 | 120.5° | 120.1° |
| C03 | C04 | H1 | 119.5° | 120.1° |
| O12 | C11 | C14 | 120.7° | 120.0° |
| C11 | O12 | C13 | 113.2° | 117.0° |
| C11 | C14 | C03 | 119.5° | 119.9° |
| C11 | C14 | H11 | 120.2° | 120.1° |
| O12 | C13 | H8 | 109.5° | 109.5° |
| O12 | C13 | H9 | 109.4° | 109.4° |
| O12 | C13 | H10 | 109.5° | 109.5° |
| N16 | C17 | C26 | 119.4° | 119.9° |
| C17 | N16 | C15 | 120.9° | 119.8° |
| C17 | C26 | N27 | 120.0° | 120.1° |
| C17 | C26 | H18 | 120.0° | 120.0° |
| N16 | C15 | C02 | 119.7° | 120.0° |
| N16 | C15 | C28 | 119.2° | 119.9° |
| C14 | C03 | C02 | 119.5° | 120.1° |
| C03 | C14 | H11 | 120.3° | 120.0° |
| C03 | C02 | C15 | 121.2° | 120.0° |
| C03 | C02 | O01 | 117.9° | 120.0° |
| C26 | N27 | C28 | 119.9° | 120.2° |
| N27 | C26 | H18 | 120.0° | 119.9° |
| C02 | C15 | C28 | 121.1° | 120.1° |
| C15 | C02 | O01 | 121.0° | 120.0° |
| C15 | C28 | N27 | 120.5° | 120.1° |
| C15 | C28 | H19 | 119.7° | 120.0° |
| N27 | C28 | H19 | 119.7° | 120.0° |
| H2 | C07 | H3 | 109.4° | 109.4° |
| H2 | C07 | H4 | 109.5° | 109.5° |
| H3 | C07 | H4 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.4° | 109.4° |
| H5 | C10 | H7 | 109.4° | 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 | 109.5° | 109.5° |
| H13 | C23 | H15 | 109.4° | 109.5° |
| H14 | C23 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C24 | C20 | 180.0° | 179.7° |
| C23 | C22 | C24 | C25 | 179.8° | 180.0° |
| C23 | C22 | C20 | O21 | 0.5° | 0.3° |
| C23 | C22 | C20 | C19 | 179.9° | 179.8° |
| C22 | C23 | H13 | H14 | 120.0° | 120.0° |
| C22 | C23 | H13 | H15 | 120.0° | 120.0° |
| C22 | C23 | H14 | H15 | 120.0° | 120.0° |
| C23 | C22 | C24 | H16 | 0.2° | 0.2° |
| C22 | C24 | C25 | H16 | 180.0° | 179.8° |
| C24 | C22 | C20 | O21 | 179.5° | 180.0° |
| C24 | C22 | C20 | C19 | 0.1° | 0.0° |
| C22 | C24 | C25 | C18 | 0.0° | 0.5° |
| C24 | C22 | C23 | H13 | 90.0° | 90.0° |
| C24 | C22 | C23 | H14 | 150.0° | 150.0° |
| C24 | C22 | C23 | H15 | 30.0° | 29.9° |
| C22 | C24 | C25 | H17 | 180.0° | 179.9° |
| C20 | C22 | C24 | C25 | 0.2° | 0.3° |
| C22 | C20 | O21 | C19 | 179.6° | 179.9° |
| C22 | C20 | C19 | C18 | 0.2° | 0.0° |
| C22 | C20 | C19 | H12 | 179.8° | 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 | 179.8° | 179.9° |
| C22 | C20 | O21 | H20 | 180.0° | 90.0° |
| C24 | C25 | C18 | H17 | 180.0° | 179.5° |
| C24 | C25 | C18 | C19 | 0.2° | 0.5° |
| C24 | C25 | C18 | C17 | 180.0° | 179.7° |
| C10 | O09 | C08 | C05 | 34.0° | 89.9° |
| C10 | O09 | C08 | C11 | 147.0° | 90.0° |
| 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 | 179.8° | 180.0° |
| O21 | C20 | C19 | H12 | 0.2° | 0.1° |
| C20 | C19 | C18 | C25 | 0.3° | 0.3° |
| C20 | C19 | C18 | H12 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 179.9° | 180.0° |
| C19 | C20 | O21 | H20 | 0.4° | 89.9° |
| C07 | O06 | C05 | C08 | 175.6° | 174.3° |
| C07 | O06 | C05 | C04 | 4.6° | 5.9° |
| O06 | C07 | H2 | H3 | 120.0° | 119.9° |
| O06 | C07 | H2 | H4 | 120.0° | 120.0° |
| O06 | C07 | H3 | H4 | 120.0° | 120.0° |
| O06 | C05 | C08 | O09 | 0.7° | 0.1° |
| O06 | C05 | C08 | C04 | 179.8° | 179.9° |
| O06 | C05 | C08 | C11 | 179.7° | 180.0° |
| O06 | C05 | C04 | C03 | 179.7° | 179.9° |
| O06 | C05 | C04 | H1 | 0.3° | 0.1° |
| C05 | O06 | C07 | H2 | 180.0° | 175.1° |
| C05 | O06 | C07 | H3 | 60.0° | 65.0° |
| C05 | O06 | C07 | H4 | 60.0° | 55.1° |
| C25 | C18 | C19 | C17 | 179.7° | 179.8° |
| C25 | C18 | C17 | N16 | 10.2° | 13.3° |
| C25 | C18 | C17 | C26 | 169.3° | 166.8° |
| C25 | C18 | C19 | H12 | 179.6° | 179.8° |
| C18 | C25 | C24 | H16 | 180.0° | 179.7° |
| O09 | C08 | C05 | C11 | 178.9° | 179.9° |
| O09 | C08 | C05 | C04 | 179.5° | 180.0° |
| O09 | C08 | C11 | O12 | 0.8° | 0.0° |
| O09 | C08 | C11 | C14 | 179.1° | 180.0° |
| C08 | O09 | C10 | H5 | 180.0° | 60.0° |
| C08 | O09 | C10 | H6 | 60.0° | 180.0° |
| C08 | O09 | C10 | H7 | 60.0° | 60.0° |
| C19 | C18 | C17 | N16 | 169.6° | 166.5° |
| C19 | C18 | C17 | C26 | 11.0° | 13.4° |
| C19 | C18 | C25 | H17 | 179.8° | 179.9° |
| C08 | C05 | C04 | C03 | 0.5° | 0.1° |
| C05 | C08 | C11 | O12 | 179.9° | 180.0° |
| C05 | C08 | C11 | C14 | 0.1° | 0.1° |
| C08 | C05 | C04 | H1 | 179.5° | 179.9° |
| C04 | C05 | C08 | C11 | 0.5° | 0.1° |
| C05 | C04 | C03 | H1 | 180.0° | 180.0° |
| C05 | C04 | C03 | C14 | 0.1° | 0.1° |
| C05 | C04 | C03 | C02 | 179.1° | 179.7° |
| C18 | C17 | N16 | C26 | 179.5° | 179.9° |
| C18 | C17 | N16 | C15 | 179.8° | 180.0° |
| C18 | C17 | C26 | N27 | 179.8° | 179.7° |
| C17 | C18 | C19 | H12 | 0.1° | 0.0° |
| C17 | C18 | C25 | H17 | 0.0° | 0.3° |
| C18 | C17 | C26 | H18 | 0.2° | 0.1° |
| C08 | C11 | O12 | C14 | 180.0° | 180.0° |
| C08 | C11 | O12 | C13 | 149.5° | 180.0° |
| C08 | C11 | C14 | C03 | 0.4° | 0.0° |
| C08 | C11 | C14 | H11 | 179.6° | 179.7° |
| C04 | C03 | C14 | C11 | 0.4° | 0.0° |
| C04 | C03 | C14 | C02 | 179.2° | 179.8° |
| C04 | C03 | C02 | C15 | 11.8° | 24.0° |
| C04 | C03 | C02 | O01 | 167.5° | 156.2° |
| C04 | C03 | C14 | H11 | 179.6° | 179.7° |
| O12 | C11 | C14 | C03 | 179.7° | 180.0° |
| C11 | O12 | C13 | H8 | 180.0° | 60.0° |
| C11 | O12 | C13 | H9 | 60.0° | 180.0° |
| C11 | O12 | C13 | H10 | 60.0° | 60.1° |
| O12 | C11 | C14 | H11 | 0.4° | 0.3° |
| C14 | C11 | O12 | C13 | 30.5° | 0.0° |
| C11 | C14 | C03 | H11 | 180.0° | 179.7° |
| C11 | C14 | C03 | C02 | 179.6° | 179.7° |
| O12 | C13 | H8 | H9 | 120.0° | 119.9° |
| O12 | C13 | H8 | H10 | 120.0° | 120.0° |
| O12 | C13 | H9 | H10 | 120.0° | 119.9° |
| N16 | C17 | C26 | N27 | 0.4° | 0.2° |
| C17 | N16 | C15 | C02 | 179.6° | 179.9° |
| C17 | N16 | C15 | C28 | 0.9° | 0.3° |
| N16 | C17 | C26 | H18 | 179.6° | 180.0° |
| C26 | C17 | N16 | C15 | 0.7° | 0.1° |
| C17 | C26 | N27 | H18 | 180.0° | 179.8° |
| C17 | C26 | N27 | C28 | 0.2° | 0.2° |
| N16 | C15 | C02 | C03 | 41.8° | 6.3° |
| N16 | C15 | C02 | C28 | 179.5° | 179.8° |
| N16 | C15 | C02 | O01 | 138.9° | 173.5° |
| N16 | C15 | C28 | N27 | 0.7° | 0.2° |
| N16 | C15 | C28 | H19 | 179.3° | 179.7° |
| C14 | C03 | C02 | C15 | 169.0° | 156.2° |
| C14 | C03 | C02 | O01 | 11.7° | 23.6° |
| C14 | C03 | C04 | H1 | 179.9° | 180.0° |
| C03 | C02 | C15 | O01 | 179.3° | 179.8° |
| C03 | C02 | C15 | C28 | 138.7° | 173.5° |
| C02 | C03 | C04 | H1 | 0.9° | 0.3° |
| C02 | C03 | C14 | H11 | 0.4° | 0.1° |
| C26 | N27 | C28 | C15 | 0.3° | 0.0° |
| C26 | N27 | C28 | H19 | 179.7° | 180.0° |
| C02 | C15 | C28 | N27 | 179.8° | 180.0° |
| C02 | C15 | C28 | H19 | 0.2° | 0.1° |
| C28 | C15 | C02 | O01 | 40.6° | 6.7° |
| C15 | C28 | N27 | H19 | 180.0° | 179.9° |
| C28 | N27 | C26 | H18 | 179.8° | 180.0° |
| H2 | C07 | H3 | H4 | 120.0° | 120.0° |
| H5 | C10 | H6 | H7 | 119.9° | 120.0° |
| H8 | C13 | H9 | H10 | 120.0° | 120.1° |
| H13 | C23 | H14 | H15 | 120.0° | 120.0° |
| H16 | C24 | C25 | H17 | 0.0° | 0.2° |
