T5R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C10 | sing | 1.34Å | 1.40Å | |
| O9 | C7 | doub | 1.22Å | 1.19Å | |
| C10 | C12 | sing | 1.50Å | 1.53Å | |
| C10 | C8 | doub | 1.37Å | 1.33Å | |
| C7 | C8 | sing | 1.47Å | 1.52Å | |
| C7 | C1 | sing | 1.47Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C8 | C15 | sing | 1.47Å | 1.52Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C21 | N20 | sing | 1.47Å | 1.45Å | |
| C6 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C22 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | O16 | doub | 1.21Å | 1.19Å | |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| N20 | C5 | sing | 1.39Å | 1.47Å | |
| N20 | C19 | sing | 1.33Å | 1.45Å | |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| O23 | C19 | doub | 1.21Å | 1.18Å | |
| F32 | C29 | sing | 1.40Å | 1.36Å | |
| C19 | C18 | sing | 1.50Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C29 | sing | 1.51Å | 1.53Å | |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | S17 | sing | 1.76Å | 1.81Å | |
| C29 | F30 | sing | 1.40Å | 1.36Å | |
| C29 | F31 | sing | 1.40Å | 1.36Å | |
| C18 | S17 | sing | 1.82Å | 1.80Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| O11 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C10 | C12 | 115.7° | 118.7° |
| O11 | C10 | C8 | 120.7° | 118.7° |
| C10 | O11 | H20 | 109.5° | 117.0° |
| O9 | C7 | C8 | 120.1° | 120.0° |
| O9 | C7 | C1 | 118.5° | 120.0° |
| C12 | C10 | C8 | 120.9° | 122.6° |
| C10 | C12 | C13 | 113.2° | 111.1° |
| C10 | C12 | H12 | 108.6° | 109.1° |
| C10 | C12 | H13 | 108.5° | 109.1° |
| C10 | C8 | C7 | 121.3° | 120.0° |
| C10 | C8 | C15 | 119.6° | 120.0° |
| C8 | C7 | C1 | 121.4° | 120.0° |
| C7 | C8 | C15 | 119.1° | 120.0° |
| C7 | C1 | C6 | 117.9° | 119.9° |
| C7 | C1 | C2 | 119.2° | 120.0° |
| C12 | C13 | C14 | 112.2° | 109.3° |
| C12 | C13 | H2 | 108.8° | 109.5° |
| C12 | C13 | H3 | 108.8° | 109.5° |
| C13 | C12 | H12 | 108.5° | 109.2° |
| C13 | C12 | H13 | 108.5° | 109.2° |
| C8 | C15 | O16 | 120.6° | 121.2° |
| C8 | C15 | C14 | 118.3° | 117.7° |
| C22 | C21 | N20 | 109.0° | 109.4° |
| C21 | C22 | C24 | 119.4° | 120.0° |
| C21 | C22 | C28 | 121.3° | 120.0° |
| C22 | C21 | H4 | 109.6° | 109.5° |
| C22 | C21 | H5 | 109.6° | 109.5° |
| C21 | N20 | C5 | 118.9° | 117.1° |
| C21 | N20 | C19 | 117.2° | 117.1° |
| N20 | C21 | H4 | 109.6° | 109.5° |
| N20 | C21 | H5 | 109.6° | 109.5° |
| C1 | C6 | C5 | 119.0° | 120.1° |
| C6 | C1 | C2 | 122.9° | 120.1° |
| C1 | C6 | H10 | 120.5° | 119.9° |
| C6 | C5 | N20 | 121.8° | 119.3° |
| C6 | C5 | C4 | 118.5° | 119.2° |
| C5 | C6 | H10 | 120.5° | 120.0° |
| C1 | C2 | C3 | 118.1° | 119.8° |
| C1 | C2 | H8 | 121.0° | 120.1° |
| C24 | C22 | C28 | 119.4° | 120.0° |
| C22 | C24 | C25 | 120.9° | 120.0° |
| C22 | C24 | H6 | 119.5° | 120.0° |
| C22 | C28 | C27 | 119.8° | 120.0° |
| C22 | C28 | H7 | 120.1° | 120.0° |
| C24 | C25 | C26 | 119.9° | 120.0° |
| C25 | C24 | H6 | 119.6° | 120.0° |
| C24 | C25 | H18 | 120.1° | 120.0° |
| O16 | C15 | C14 | 121.1° | 121.2° |
| C15 | C14 | C13 | 110.9° | 107.5° |
| C15 | C14 | H14 | 109.1° | 109.9° |
| C15 | C14 | H15 | 109.1° | 109.8° |
| C14 | C13 | H2 | 108.8° | 109.5° |
| C14 | C13 | H3 | 108.8° | 109.5° |
| C13 | C14 | H14 | 109.1° | 109.9° |
| C13 | C14 | H15 | 109.1° | 109.9° |
| C5 | N20 | C19 | 123.9° | 125.8° |
| N20 | C5 | C4 | 119.7° | 121.5° |
| N20 | C19 | O23 | 119.0° | 118.2° |
| N20 | C19 | C18 | 121.6° | 123.5° |
| C28 | C27 | C26 | 120.2° | 120.0° |
| C27 | C28 | H7 | 120.1° | 120.0° |
| C28 | C27 | H19 | 119.9° | 120.0° |
| C5 | C4 | C3 | 121.7° | 120.7° |
| C5 | C4 | S17 | 116.5° | 119.3° |
| C25 | C26 | C27 | 119.8° | 120.1° |
| C25 | C26 | C29 | 118.7° | 120.0° |
| C26 | C25 | H18 | 120.0° | 120.0° |
| O23 | C19 | C18 | 119.3° | 118.3° |
| F32 | C29 | C26 | 108.1° | 109.5° |
| F32 | C29 | F30 | 109.7° | 109.4° |
| F32 | C29 | F31 | 108.1° | 109.4° |
| C19 | C18 | S17 | 104.4° | 109.0° |
| C19 | C18 | H16 | 110.7° | 109.5° |
| C19 | C18 | H17 | 110.7° | 109.6° |
| C2 | C3 | C4 | 119.8° | 120.1° |
| C3 | C2 | H8 | 121.0° | 120.2° |
| C2 | C3 | H9 | 120.1° | 119.9° |
| C27 | C26 | C29 | 121.4° | 120.0° |
| C26 | C27 | H19 | 119.9° | 120.0° |
| C26 | C29 | F30 | 109.8° | 109.5° |
| C26 | C29 | F31 | 111.8° | 109.5° |
| C3 | C4 | S17 | 121.8° | 120.0° |
| C4 | C3 | H9 | 120.1° | 119.9° |
| C4 | S17 | C18 | 103.2° | 101.8° |
| F30 | C29 | F31 | 109.3° | 109.4° |
| S17 | C18 | H16 | 110.7° | 109.6° |
| S17 | C18 | H17 | 110.7° | 109.6° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.1° |
| H14 | C14 | H15 | 109.5° | 109.8° |
| H16 | C18 | H17 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C10 | C12 | C8 | 161.3° | 179.8° |
| O11 | C10 | C8 | C7 | 4.5° | 0.3° |
| O11 | C10 | C12 | C13 | 150.8° | 158.2° |
| O11 | C10 | C8 | C15 | 175.8° | 179.7° |
| O11 | C10 | C12 | H12 | 88.6° | 81.4° |
| O11 | C10 | C12 | H13 | 30.3° | 37.8° |
| O9 | C7 | C8 | C10 | 21.0° | 67.5° |
| O9 | C7 | C8 | C1 | 178.7° | 179.9° |
| O9 | C7 | C8 | C15 | 159.2° | 112.5° |
| O9 | C7 | C1 | C6 | 55.7° | 4.0° |
| O9 | C7 | C1 | C2 | 123.4° | 175.7° |
| C12 | C10 | C8 | C7 | 155.9° | 179.4° |
| C10 | C12 | C13 | H12 | 120.6° | 120.4° |
| C10 | C12 | C13 | H13 | 120.6° | 120.4° |
| C12 | C10 | C8 | C15 | 23.9° | 0.6° |
| C10 | C12 | C13 | C14 | 48.7° | 53.4° |
| C10 | C12 | C13 | H2 | 169.1° | 173.4° |
| C10 | C12 | C13 | H3 | 71.7° | 66.6° |
| C10 | C12 | H12 | H13 | 118.3° | 119.2° |
| C12 | C10 | O11 | H20 | 165.5° | 174.7° |
| C10 | C8 | C7 | C15 | 179.7° | 180.0° |
| C10 | C8 | C7 | C1 | 157.7° | 112.5° |
| C8 | C10 | C12 | C13 | 10.5° | 22.0° |
| C10 | C8 | C15 | O16 | 159.8° | 168.2° |
| C10 | C8 | C15 | C14 | 19.9° | 11.8° |
| C8 | C10 | C12 | H12 | 110.1° | 98.4° |
| C8 | C10 | C12 | H13 | 131.0° | 142.4° |
| C8 | C10 | O11 | H20 | 4.2° | 5.1° |
| C8 | C7 | C1 | C6 | 125.6° | 176.0° |
| C8 | C7 | C1 | C2 | 55.3° | 4.2° |
| C7 | C8 | C15 | O16 | 20.5° | 11.8° |
| C7 | C8 | C15 | C14 | 159.9° | 168.1° |
| C1 | C7 | C8 | C15 | 22.1° | 67.4° |
| C7 | C1 | C6 | C2 | 179.1° | 179.7° |
| C7 | C1 | C6 | C5 | 178.2° | 179.8° |
| C7 | C1 | C2 | C3 | 178.8° | 179.7° |
| C7 | C1 | C2 | H8 | 1.3° | 0.4° |
| C7 | C1 | C6 | H10 | 1.8° | 0.2° |
| C12 | C13 | C14 | C15 | 51.0° | 63.2° |
| C12 | C13 | C14 | H2 | 120.4° | 120.0° |
| C12 | C13 | C14 | H3 | 120.4° | 120.0° |
| C12 | C13 | H2 | H3 | 118.8° | 120.1° |
| C13 | C12 | H12 | H13 | 118.3° | 119.2° |
| C12 | C13 | C14 | H14 | 171.2° | 56.3° |
| C12 | C13 | C14 | H15 | 69.3° | 177.3° |
| C8 | C15 | O16 | C14 | 179.6° | 179.9° |
| C8 | C15 | C14 | C13 | 18.3° | 42.7° |
| C8 | C15 | C14 | H14 | 138.5° | 76.8° |
| C8 | C15 | C14 | H15 | 101.9° | 162.2° |
| C22 | C21 | N20 | H4 | 119.9° | 119.9° |
| C22 | C21 | N20 | H5 | 119.9° | 120.0° |
| C21 | C22 | C24 | C28 | 179.5° | 179.7° |
| C21 | C22 | C24 | C25 | 179.6° | 180.0° |
| C22 | C21 | N20 | C5 | 78.5° | 92.9° |
| C22 | C21 | N20 | C19 | 103.9° | 87.1° |
| C21 | C22 | C28 | C27 | 179.7° | 180.0° |
| C22 | C21 | H4 | H5 | 120.2° | 120.0° |
| C21 | C22 | C24 | H6 | 0.5° | 0.0° |
| C21 | C22 | C28 | H7 | 0.4° | 0.0° |
| C21 | N20 | C5 | C6 | 24.9° | 22.1° |
| N20 | C21 | C22 | C24 | 79.0° | 90.0° |
| N20 | C21 | C22 | C28 | 100.5° | 90.2° |
| C21 | N20 | C5 | C19 | 177.5° | 179.9° |
| C21 | N20 | C5 | C4 | 154.0° | 157.6° |
| C21 | N20 | C19 | O23 | 2.1° | 0.9° |
| C21 | N20 | C19 | C18 | 179.3° | 179.1° |
| N20 | C21 | H4 | H5 | 120.2° | 120.0° |
| C1 | C6 | C5 | H10 | 180.0° | 180.0° |
| C1 | C6 | C5 | N20 | 179.6° | 179.6° |
| C1 | C6 | C5 | C4 | 1.5° | 0.2° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | H8 | 179.7° | 179.9° |
| C5 | C6 | C1 | C2 | 0.9° | 0.1° |
| C6 | C5 | N20 | C4 | 178.9° | 179.7° |
| C6 | C5 | N20 | C19 | 152.5° | 157.8° |
| C6 | C5 | C4 | C3 | 1.6° | 0.2° |
| C6 | C5 | C4 | S17 | 180.0° | 179.7° |
| C1 | C2 | C3 | H8 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H9 | 179.6° | 180.0° |
| C2 | C1 | C6 | H10 | 179.1° | 180.0° |
| C22 | C24 | C25 | H6 | 180.0° | 180.0° |
| C24 | C22 | C28 | C27 | 0.2° | 0.2° |
| C22 | C24 | C25 | C26 | 0.2° | 0.0° |
| C24 | C22 | C21 | H4 | 41.0° | 150.0° |
| C24 | C22 | C21 | H5 | 161.1° | 30.0° |
| C24 | C22 | C28 | H7 | 179.8° | 179.7° |
| C22 | C24 | C25 | H18 | 179.8° | 180.0° |
| C28 | C22 | C24 | C25 | 0.1° | 0.3° |
| C22 | C28 | C27 | H7 | 180.0° | 179.9° |
| C22 | C28 | C27 | C26 | 0.4° | 0.1° |
| C28 | C22 | C21 | H4 | 139.6° | 29.7° |
| C28 | C22 | C21 | H5 | 19.4° | 149.7° |
| C28 | C22 | C24 | H6 | 179.9° | 179.8° |
| C22 | C28 | C27 | H19 | 179.6° | 179.9° |
| C24 | C25 | C26 | H18 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.4° | 0.3° |
| C24 | C25 | C26 | C29 | 179.4° | 180.0° |
| O16 | C15 | C14 | C13 | 162.1° | 137.4° |
| O16 | C15 | C14 | H14 | 41.9° | 103.1° |
| O16 | C15 | C14 | H15 | 77.7° | 17.8° |
| C15 | C14 | C13 | H14 | 120.2° | 119.5° |
| C15 | C14 | C13 | H15 | 120.2° | 119.5° |
| C15 | C14 | C13 | H2 | 171.4° | 176.8° |
| C15 | C14 | C13 | H3 | 69.4° | 56.7° |
| C15 | C14 | H14 | H15 | 119.3° | 120.9° |
| C14 | C13 | H2 | H3 | 118.7° | 120.1° |
| C14 | C13 | C12 | H12 | 71.9° | 67.0° |
| C14 | C13 | C12 | H13 | 169.3° | 173.8° |
| C13 | C14 | H14 | H15 | 119.4° | 121.0° |
| C5 | N20 | C19 | O23 | 179.6° | 179.1° |
| C5 | N20 | C19 | C18 | 3.2° | 1.0° |
| N20 | C5 | C4 | C3 | 179.5° | 179.5° |
| N20 | C5 | C4 | S17 | 1.0° | 0.6° |
| C5 | N20 | C21 | H4 | 41.4° | 27.0° |
| C5 | N20 | C21 | H5 | 161.6° | 147.1° |
| N20 | C5 | C6 | H10 | 0.4° | 0.4° |
| C19 | N20 | C5 | C4 | 28.6° | 22.5° |
| N20 | C19 | O23 | C18 | 177.3° | 180.0° |
| N20 | C19 | C18 | S17 | 40.9° | 35.1° |
| C19 | N20 | C21 | H4 | 136.2° | 152.9° |
| C19 | N20 | C21 | H5 | 16.0° | 32.9° |
| N20 | C19 | C18 | H16 | 78.3° | 84.8° |
| N20 | C19 | C18 | H17 | 160.1° | 155.0° |
| C28 | C27 | C26 | C25 | 0.5° | 0.3° |
| C28 | C27 | C26 | H19 | 180.0° | 180.0° |
| C28 | C27 | C26 | C29 | 179.5° | 180.0° |
| C5 | C4 | C3 | C2 | 1.0° | 0.1° |
| C5 | C4 | C3 | S17 | 178.4° | 179.9° |
| C5 | C4 | S17 | C18 | 39.8° | 30.5° |
| C5 | C4 | C3 | H9 | 179.0° | 179.9° |
| C4 | C5 | C6 | H10 | 178.5° | 179.8° |
| C25 | C26 | C29 | F32 | 48.4° | 30.0° |
| C25 | C26 | C27 | C29 | 179.0° | 179.7° |
| C25 | C26 | C29 | F30 | 168.0° | 90.0° |
| C25 | C26 | C29 | F31 | 70.5° | 150.0° |
| C26 | C25 | C24 | H6 | 179.8° | 180.0° |
| C25 | C26 | C27 | H19 | 179.5° | 179.7° |
| O23 | C19 | C18 | S17 | 136.3° | 144.9° |
| O23 | C19 | C18 | H16 | 104.5° | 95.3° |
| O23 | C19 | C18 | H17 | 17.1° | 25.0° |
| F32 | C29 | C26 | C27 | 130.6° | 150.3° |
| F32 | C29 | C26 | F30 | 119.6° | 120.0° |
| F32 | C29 | C26 | F31 | 118.8° | 120.0° |
| F32 | C29 | F30 | F31 | 118.4° | 119.9° |
| C19 | C18 | S17 | C4 | 56.9° | 44.9° |
| C19 | C18 | S17 | H16 | 119.2° | 119.8° |
| C19 | C18 | S17 | H17 | 119.2° | 119.9° |
| C19 | C18 | H16 | H17 | 122.4° | 120.3° |
| C2 | C3 | C4 | H9 | 180.0° | 180.0° |
| C2 | C3 | C4 | S17 | 179.4° | 179.8° |
| C27 | C26 | C29 | F30 | 11.0° | 89.7° |
| C27 | C26 | C29 | F31 | 110.5° | 30.3° |
| C26 | C27 | C28 | H7 | 179.6° | 180.0° |
| C27 | C26 | C25 | H18 | 179.6° | 179.7° |
| C26 | C29 | F30 | F31 | 123.0° | 120.0° |
| C29 | C26 | C25 | H18 | 0.6° | 0.0° |
| C29 | C26 | C27 | H19 | 0.6° | 0.0° |
| C3 | C4 | S17 | C18 | 138.7° | 149.3° |
| C4 | C3 | C2 | H8 | 179.6° | 179.9° |
| S17 | C4 | C3 | H9 | 0.6° | 0.2° |
| C4 | S17 | C18 | H16 | 62.3° | 75.0° |
| C4 | S17 | C18 | H17 | 176.1° | 164.8° |
| S17 | C18 | H16 | H17 | 122.3° | 120.2° |
| H2 | C13 | C12 | H12 | 48.6° | 53.0° |
| H2 | C13 | C12 | H13 | 70.3° | 66.2° |
| H2 | C13 | C14 | H14 | 68.4° | 63.7° |
| H2 | C13 | C14 | H15 | 51.1° | 57.3° |
| H3 | C13 | C12 | H12 | 167.7° | 173.0° |
| H3 | C13 | C12 | H13 | 48.9° | 53.8° |
| H3 | C13 | C14 | H14 | 50.8° | 176.3° |
| H3 | C13 | C14 | H15 | 170.3° | 62.8° |
| H6 | C24 | C25 | H18 | 0.1° | 0.0° |
| H7 | C28 | C27 | H19 | 0.3° | 0.0° |
| H8 | C2 | C3 | H9 | 0.4° | 0.1° |
