T8R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| C02 | C03 | sing | 1.53Å | 1.56Å | |
| C03 | C04 | sing | 1.53Å | 1.56Å | |
| C05 | C04 | sing | 1.53Å | 1.57Å | |
| C05 | N06 | sing | 1.46Å | 1.54Å | |
| N06 | C07 | sing | 1.36Å | 1.43Å | Aromatic |
| N06 | C27 | sing | 1.38Å | 1.42Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.45Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | doub | 1.36Å | 1.42Å | Aromatic |
| C27 | C22 | doub | 1.40Å | 1.42Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.43Å | Aromatic |
| C08 | C22 | sing | 1.47Å | 1.51Å | Aromatic |
| C08 | C09 | sing | 1.47Å | 1.63Å | |
| C22 | C23 | sing | 1.39Å | 1.45Å | Aromatic |
| C10 | C09 | doub | 1.37Å | 1.36Å | |
| C10 | C11 | sing | 1.41Å | 1.52Å | |
| C24 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | O21 | sing | 1.34Å | 1.42Å | |
| O12 | C11 | doub | 1.22Å | 1.25Å | |
| C11 | C13 | sing | 1.47Å | 1.50Å | |
| O21 | C20 | sing | 1.35Å | 1.43Å | |
| C13 | C20 | doub | 1.40Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.44Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.48Å | Aromatic |
| O15 | C14 | sing | 1.36Å | 1.40Å | |
| C14 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | C17 | doub | 1.39Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.40Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C05 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| O15 | H22 | sing | 0.97Å | 0.95Å | |
| O18 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 114.8° | 109.4° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.4° |
| C01 | C02 | H8 | 108.1° | 109.5° |
| C01 | C02 | H9 | 108.1° | 109.5° |
| C02 | C03 | C04 | 115.1° | 109.5° |
| C03 | C02 | H8 | 108.2° | 109.4° |
| C03 | C02 | H9 | 108.2° | 109.5° |
| C02 | C03 | H10 | 108.0° | 109.5° |
| C02 | C03 | H11 | 108.1° | 109.5° |
| C03 | C04 | C05 | 115.2° | 109.5° |
| C04 | C03 | H10 | 108.1° | 109.4° |
| C04 | C03 | H11 | 108.1° | 109.5° |
| C03 | C04 | H12 | 108.0° | 109.4° |
| C03 | C04 | H13 | 108.0° | 109.5° |
| C04 | C05 | N06 | 114.7° | 109.5° |
| C05 | C04 | H12 | 108.0° | 109.4° |
| C05 | C04 | H13 | 108.0° | 109.5° |
| C04 | C05 | H14 | 108.2° | 109.5° |
| C04 | C05 | H15 | 108.2° | 109.5° |
| C05 | N06 | C07 | 124.2° | 124.8° |
| C05 | N06 | C27 | 128.0° | 124.8° |
| N06 | C05 | H14 | 108.1° | 109.5° |
| N06 | C05 | H15 | 108.2° | 109.5° |
| C07 | N06 | C27 | 107.8° | 110.3° |
| N06 | C07 | C08 | 111.9° | 109.8° |
| N06 | C07 | H16 | 124.1° | 125.1° |
| N06 | C27 | C26 | 130.7° | 133.1° |
| N06 | C27 | C22 | 108.0° | 107.5° |
| C27 | C26 | C25 | 119.2° | 119.9° |
| C26 | C27 | C22 | 121.3° | 119.4° |
| C27 | C26 | H4 | 120.4° | 120.0° |
| C26 | C25 | C24 | 120.5° | 120.6° |
| C25 | C26 | H4 | 120.4° | 120.0° |
| C26 | C25 | H21 | 119.7° | 119.7° |
| C07 | C08 | C22 | 103.0° | 106.4° |
| C07 | C08 | C09 | 124.0° | 126.8° |
| C08 | C07 | H16 | 124.0° | 125.1° |
| C27 | C22 | C08 | 109.3° | 105.9° |
| C27 | C22 | C23 | 117.7° | 120.1° |
| C25 | C24 | C23 | 120.3° | 120.3° |
| C25 | C24 | H3 | 119.8° | 119.8° |
| C24 | C25 | H21 | 119.7° | 119.7° |
| C22 | C08 | C09 | 133.0° | 126.8° |
| C08 | C22 | C23 | 133.0° | 134.0° |
| C08 | C09 | C10 | 123.5° | 118.8° |
| C08 | C09 | O21 | 120.6° | 118.9° |
| C22 | C23 | C24 | 121.0° | 119.7° |
| C22 | C23 | H20 | 119.5° | 120.2° |
| C09 | C10 | C11 | 120.6° | 119.4° |
| C10 | C09 | O21 | 115.4° | 122.3° |
| C09 | C10 | H1 | 119.7° | 120.3° |
| C10 | C11 | O12 | 120.3° | 121.2° |
| C10 | C11 | C13 | 119.3° | 117.5° |
| C11 | C10 | H1 | 119.7° | 120.3° |
| C23 | C24 | H3 | 119.8° | 119.9° |
| C24 | C23 | H20 | 119.5° | 120.1° |
| C09 | O21 | C20 | 126.5° | 122.3° |
| O12 | C11 | C13 | 120.5° | 121.3° |
| C11 | C13 | C20 | 116.0° | 118.6° |
| C11 | C13 | C14 | 123.4° | 121.1° |
| O21 | C20 | C13 | 119.0° | 119.9° |
| O21 | C20 | C19 | 123.7° | 120.7° |
| C20 | C13 | C14 | 120.6° | 120.2° |
| C13 | C20 | C19 | 117.2° | 119.4° |
| C13 | C14 | O15 | 118.3° | 120.2° |
| C13 | C14 | C16 | 122.2° | 119.5° |
| C20 | C19 | C17 | 120.7° | 120.1° |
| C20 | C19 | H19 | 119.6° | 120.0° |
| O15 | C14 | C16 | 119.5° | 120.2° |
| C14 | O15 | H22 | 109.5° | 114.0° |
| C14 | C16 | C17 | 118.3° | 120.1° |
| C14 | C16 | H18 | 120.8° | 119.9° |
| C19 | C17 | C16 | 121.1° | 120.6° |
| C19 | C17 | O18 | 120.5° | 119.7° |
| C17 | C19 | H19 | 119.7° | 120.0° |
| C16 | C17 | O18 | 118.4° | 119.6° |
| C17 | C16 | H18 | 120.9° | 120.0° |
| C17 | O18 | H23 | 109.5° | 114.0° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.4° |
| H8 | C02 | H9 | 109.4° | 109.5° |
| H10 | C03 | H11 | 109.5° | 109.4° |
| H12 | C04 | H13 | 109.5° | 109.5° |
| H14 | C05 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H8 | 120.8° | 120.0° |
| C01 | C02 | C03 | H9 | 120.8° | 120.0° |
| C01 | C02 | C03 | C04 | 123.4° | 180.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.1° |
| C02 | C01 | H5 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C01 | C02 | H8 | H9 | 117.6° | 120.0° |
| C01 | C02 | C03 | H10 | 2.6° | 60.0° |
| C01 | C02 | C03 | H11 | 115.7° | 60.0° |
| C02 | C03 | C04 | H10 | 120.8° | 120.0° |
| C02 | C03 | C04 | H11 | 120.8° | 120.1° |
| C02 | C03 | C04 | C05 | 87.6° | 180.0° |
| C03 | C02 | C01 | H5 | 180.0° | 60.0° |
| C03 | C02 | C01 | H6 | 60.0° | 60.0° |
| C03 | C02 | C01 | H7 | 60.0° | 180.0° |
| C03 | C02 | H8 | H9 | 117.6° | 120.0° |
| C02 | C03 | H10 | H11 | 117.4° | 120.0° |
| C02 | C03 | C04 | H12 | 151.6° | 60.1° |
| C02 | C03 | C04 | H13 | 33.3° | 60.0° |
| C03 | C04 | C05 | H12 | 120.8° | 119.9° |
| C03 | C04 | C05 | H13 | 120.8° | 120.0° |
| C03 | C04 | C05 | N06 | 174.4° | 180.0° |
| C04 | C03 | C02 | H8 | 115.8° | 60.1° |
| C04 | C03 | C02 | H9 | 2.6° | 60.0° |
| C04 | C03 | H10 | H11 | 117.5° | 120.0° |
| C03 | C04 | H12 | H13 | 117.4° | 120.0° |
| C03 | C04 | C05 | H14 | 64.9° | 60.0° |
| C03 | C04 | C05 | H15 | 53.6° | 60.0° |
| C04 | C05 | N06 | H14 | 120.8° | 120.0° |
| C04 | C05 | N06 | H15 | 120.8° | 120.0° |
| C04 | C05 | N06 | C07 | 75.5° | 95.0° |
| C04 | C05 | N06 | C27 | 104.6° | 84.8° |
| C05 | C04 | C03 | H10 | 33.2° | 60.0° |
| C05 | C04 | C03 | H11 | 151.6° | 59.9° |
| C05 | C04 | H12 | H13 | 117.4° | 120.0° |
| C04 | C05 | H14 | H15 | 117.6° | 120.0° |
| C05 | N06 | C07 | C27 | 179.9° | 179.8° |
| C05 | N06 | C27 | C26 | 0.2° | 0.3° |
| C05 | N06 | C07 | C08 | 179.8° | 179.9° |
| C05 | N06 | C27 | C22 | 179.9° | 179.8° |
| N06 | C05 | C04 | H12 | 53.6° | 60.0° |
| N06 | C05 | C04 | H13 | 64.8° | 60.0° |
| N06 | C05 | H14 | H15 | 117.6° | 120.0° |
| C05 | N06 | C07 | H16 | 0.2° | 0.3° |
| C07 | N06 | C27 | C26 | 180.0° | 179.8° |
| N06 | C07 | C08 | H16 | 180.0° | 179.8° |
| C07 | N06 | C27 | C22 | 0.1° | 0.1° |
| N06 | C07 | C08 | C22 | 0.1° | 0.2° |
| N06 | C07 | C08 | C09 | 179.8° | 179.8° |
| C07 | N06 | C05 | H14 | 163.7° | 145.0° |
| C07 | N06 | C05 | H15 | 45.2° | 25.0° |
| N06 | C27 | C26 | C22 | 179.9° | 179.9° |
| N06 | C27 | C26 | C25 | 180.0° | 179.4° |
| C27 | N06 | C07 | C08 | 0.0° | 0.1° |
| N06 | C27 | C22 | C08 | 0.1° | 0.2° |
| N06 | C27 | C22 | C23 | 179.9° | 180.0° |
| N06 | C27 | C26 | H4 | 0.0° | 0.1° |
| C27 | N06 | C05 | H14 | 16.2° | 35.2° |
| C27 | N06 | C05 | H15 | 134.6° | 155.1° |
| C27 | N06 | C07 | H16 | 180.0° | 179.9° |
| C27 | C26 | C25 | H4 | 180.0° | 179.3° |
| C27 | C26 | C25 | C24 | 0.1° | 1.0° |
| C26 | C27 | C22 | C08 | 180.0° | 179.7° |
| C26 | C27 | C22 | C23 | 0.0° | 0.1° |
| C27 | C26 | C25 | H21 | 179.9° | 180.0° |
| C25 | C26 | C27 | C22 | 0.1° | 0.7° |
| C26 | C25 | C24 | H21 | 180.0° | 178.9° |
| C26 | C25 | C24 | C23 | 0.0° | 0.7° |
| C26 | C25 | C24 | H3 | 180.0° | 179.4° |
| C07 | C08 | C22 | C27 | 0.1° | 0.2° |
| C07 | C08 | C22 | C09 | 179.7° | 180.0° |
| C07 | C08 | C22 | C23 | 179.9° | 180.0° |
| C07 | C08 | C09 | C10 | 37.5° | 5.4° |
| C07 | C08 | C09 | O21 | 151.8° | 174.6° |
| C27 | C22 | C08 | C23 | 179.9° | 179.7° |
| C27 | C22 | C08 | C09 | 179.8° | 179.7° |
| C27 | C22 | C23 | C24 | 0.0° | 0.3° |
| C22 | C27 | C26 | H4 | 179.9° | 180.0° |
| C27 | C22 | C23 | H20 | 180.0° | 179.6° |
| C25 | C24 | C23 | C22 | 0.0° | 0.0° |
| C25 | C24 | C23 | H3 | 180.0° | 179.9° |
| C24 | C25 | C26 | H4 | 179.9° | 179.7° |
| C25 | C24 | C23 | H20 | 180.0° | 180.0° |
| C22 | C08 | C09 | C10 | 142.9° | 174.6° |
| C08 | C22 | C23 | C24 | 179.9° | 180.0° |
| C22 | C08 | C09 | O21 | 27.8° | 5.5° |
| C22 | C08 | C07 | H16 | 179.9° | 180.0° |
| C08 | C22 | C23 | H20 | 0.1° | 0.1° |
| C09 | C08 | C22 | C23 | 0.3° | 0.0° |
| C08 | C09 | C10 | O21 | 171.1° | 180.0° |
| C08 | C09 | C10 | C11 | 167.4° | 180.0° |
| C08 | C09 | O21 | C20 | 171.2° | 180.0° |
| C08 | C09 | C10 | H1 | 12.6° | 0.3° |
| C09 | C08 | C07 | H16 | 0.2° | 0.0° |
| C22 | C23 | C24 | H20 | 180.0° | 179.9° |
| C22 | C23 | C24 | H3 | 180.0° | 180.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | O12 | 163.1° | 180.0° |
| C09 | C10 | C11 | C13 | 16.6° | 0.0° |
| C10 | C09 | O21 | C20 | 17.4° | 0.0° |
| C11 | C10 | C09 | O21 | 21.5° | 0.0° |
| C10 | C11 | O12 | C13 | 179.7° | 180.0° |
| C10 | C11 | C13 | C20 | 5.0° | 0.0° |
| C10 | C11 | C13 | C14 | 175.3° | 180.0° |
| C23 | C24 | C25 | H21 | 179.9° | 179.6° |
| C09 | O21 | C20 | C13 | 6.5° | 0.0° |
| C09 | O21 | C20 | C19 | 173.6° | 180.0° |
| O21 | C09 | C10 | H1 | 158.5° | 179.7° |
| O12 | C11 | C13 | C20 | 174.7° | 180.0° |
| O12 | C11 | C13 | C14 | 5.0° | 0.0° |
| O12 | C11 | C10 | H1 | 16.9° | 0.3° |
| C11 | C13 | C20 | O21 | 0.2° | 0.0° |
| C11 | C13 | C20 | C14 | 179.8° | 180.0° |
| C11 | C13 | C20 | C19 | 179.9° | 180.0° |
| C11 | C13 | C14 | O15 | 0.2° | 0.0° |
| C11 | C13 | C14 | C16 | 179.9° | 180.0° |
| C13 | C11 | C10 | H1 | 163.4° | 179.7° |
| O21 | C20 | C13 | C19 | 179.9° | 180.0° |
| O21 | C20 | C13 | C14 | 180.0° | 180.0° |
| O21 | C20 | C19 | C17 | 179.9° | 180.0° |
| O21 | C20 | C19 | H19 | 0.1° | 0.0° |
| C20 | C13 | C14 | O15 | 179.9° | 180.0° |
| C20 | C13 | C14 | C16 | 0.2° | 0.0° |
| C13 | C20 | C19 | C17 | 0.0° | 0.0° |
| C13 | C20 | C19 | H19 | 180.0° | 180.0° |
| C14 | C13 | C20 | C19 | 0.1° | 0.0° |
| C13 | C14 | O15 | C16 | 179.9° | 180.0° |
| C13 | C14 | C16 | C17 | 0.1° | 0.0° |
| C13 | C14 | C16 | H18 | 179.9° | 180.0° |
| C13 | C14 | O15 | H22 | 2.2° | 90.0° |
| C20 | C19 | C17 | H19 | 180.0° | 180.0° |
| C20 | C19 | C17 | C16 | 0.1° | 0.0° |
| C20 | C19 | C17 | O18 | 179.9° | 180.0° |
| O15 | C14 | C16 | C17 | 180.0° | 180.0° |
| O15 | C14 | C16 | H18 | 0.0° | 0.0° |
| C14 | C16 | C17 | C19 | 0.0° | 0.0° |
| C14 | C16 | C17 | H18 | 180.0° | 180.0° |
| C14 | C16 | C17 | O18 | 180.0° | 179.9° |
| C16 | C14 | O15 | H22 | 177.9° | 90.0° |
| C19 | C17 | C16 | O18 | 180.0° | 180.0° |
| C19 | C17 | C16 | H18 | 180.0° | 180.0° |
| C19 | C17 | O18 | H23 | 180.0° | 90.0° |
| C16 | C17 | C19 | H19 | 179.9° | 180.0° |
| C16 | C17 | O18 | H23 | 0.0° | 90.0° |
| O18 | C17 | C16 | H18 | 0.0° | 0.0° |
| O18 | C17 | C19 | H19 | 0.1° | 0.0° |
| H3 | C24 | C23 | H20 | 0.0° | 0.1° |
| H3 | C24 | C25 | H21 | 0.1° | 0.4° |
| H4 | C26 | C25 | H21 | 0.1° | 0.8° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H5 | C01 | C02 | H8 | 59.2° | 59.9° |
| H5 | C01 | C02 | H9 | 59.2° | 180.0° |
| H6 | C01 | C02 | H8 | 60.8° | 180.0° |
| H6 | C01 | C02 | H9 | 179.2° | 60.0° |
| H7 | C01 | C02 | H8 | 179.2° | 60.0° |
| H7 | C01 | C02 | H9 | 60.8° | 60.0° |
| H8 | C02 | C03 | H10 | 123.4° | 180.0° |
| H8 | C02 | C03 | H11 | 5.1° | 60.0° |
| H9 | C02 | C03 | H10 | 118.2° | 60.0° |
| H9 | C02 | C03 | H11 | 123.5° | 180.0° |
| H10 | C03 | C04 | H12 | 87.6° | 180.0° |
| H10 | C03 | C04 | H13 | 154.1° | 60.0° |
| H11 | C03 | C04 | H12 | 30.8° | 60.0° |
| H11 | C03 | C04 | H13 | 87.6° | 180.0° |
| H12 | C04 | C05 | H14 | 174.3° | 180.0° |
| H12 | C04 | C05 | H15 | 67.2° | 60.0° |
| H13 | C04 | C05 | H14 | 56.0° | 60.0° |
| H13 | C04 | C05 | H15 | 174.4° | 180.0° |
