RIR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| IR1 | C17 | sing | 2.09Å | 2.09Å | |
| IR1 | C18 | sing | 2.11Å | 2.11Å | |
| IR1 | C19 | sing | 2.12Å | 2.12Å | |
| IR1 | C20 | sing | 2.12Å | 2.12Å | |
| IR1 | C21 | sing | 2.10Å | 2.10Å | |
| C17 | C18 | doub | 1.45Å | 1.45Å | |
| C17 | C21 | sing | 1.33Å | 1.33Å | |
| C17 | C22 | sing | 1.54Å | 1.54Å | |
| C18 | C19 | sing | 1.40Å | 1.40Å | |
| C18 | C23 | sing | 1.54Å | 1.54Å | |
| C19 | C20 | sing | 1.40Å | 1.40Å | |
| C19 | C24 | sing | 1.55Å | 1.55Å | |
| C20 | C21 | doub | 1.37Å | 1.37Å | |
| C20 | C25 | sing | 1.52Å | 1.52Å | |
| C21 | C26 | sing | 1.54Å | 1.54Å | |
| C22 | H1 | sing | 1.10Å | 1.10Å | |
| C22 | H2 | sing | 1.10Å | 1.10Å | |
| C22 | H3 | sing | 1.10Å | 1.10Å | |
| C23 | H4 | sing | 1.10Å | 1.10Å | |
| C23 | H5 | sing | 1.10Å | 1.10Å | |
| C23 | H6 | sing | 1.10Å | 1.10Å | |
| C24 | H7 | sing | 1.10Å | 1.10Å | |
| C24 | H8 | sing | 1.10Å | 1.10Å | |
| C24 | H9 | sing | 1.10Å | 1.10Å | |
| C25 | H10 | sing | 1.10Å | 1.10Å | |
| C25 | H11 | sing | 1.10Å | 1.10Å | |
| C25 | H12 | sing | 1.10Å | 1.10Å | |
| C26 | H13 | sing | 1.10Å | 1.10Å | |
| C26 | H14 | sing | 1.10Å | 1.10Å | |
| C26 | H15 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | IR1 | C18 | 40.3° | 40.3° |
| C17 | IR1 | C19 | 64.3° | 64.3° |
| C17 | IR1 | C20 | 62.6° | 62.6° |
| C17 | IR1 | C21 | 37.1° | 37.1° |
| IR1 | C17 | C18 | 70.4° | 70.4° |
| IR1 | C17 | C21 | 71.9° | 71.9° |
| IR1 | C17 | C22 | 133.0° | 133.0° |
| C18 | IR1 | C19 | 38.6° | 38.6° |
| C18 | IR1 | C20 | 65.0° | 65.0° |
| C18 | IR1 | C21 | 66.1° | 66.1° |
| IR1 | C18 | C17 | 69.3° | 69.3° |
| IR1 | C18 | C19 | 71.3° | 71.3° |
| IR1 | C18 | C23 | 108.1° | 108.1° |
| C19 | IR1 | C20 | 38.7° | 38.7° |
| C19 | IR1 | C21 | 64.9° | 64.9° |
| IR1 | C19 | C18 | 70.1° | 70.1° |
| IR1 | C19 | C20 | 70.4° | 70.4° |
| IR1 | C19 | C24 | 137.3° | 137.3° |
| C20 | IR1 | C21 | 38.0° | 38.0° |
| IR1 | C20 | C19 | 70.9° | 70.9° |
| IR1 | C20 | C21 | 70.4° | 70.4° |
| IR1 | C20 | C25 | 124.5° | 124.5° |
| IR1 | C21 | C17 | 71.0° | 71.0° |
| IR1 | C21 | C20 | 71.5° | 71.5° |
| IR1 | C21 | C26 | 114.7° | 114.7° |
| C18 | C17 | C21 | 111.1° | 111.1° |
| C18 | C17 | C22 | 135.9° | 135.9° |
| C17 | C18 | C19 | 103.9° | 103.9° |
| C17 | C18 | C23 | 135.7° | 135.7° |
| C21 | C17 | C22 | 112.0° | 112.0° |
| C17 | C21 | C20 | 107.5° | 107.5° |
| C17 | C21 | C26 | 120.7° | 120.7° |
| C17 | C22 | H1 | 109.5° | 109.5° |
| C17 | C22 | H2 | 109.5° | 109.5° |
| C17 | C22 | H3 | 109.5° | 109.5° |
| C19 | C18 | C23 | 117.2° | 117.2° |
| C18 | C19 | C20 | 108.1° | 108.1° |
| C18 | C19 | C24 | 118.1° | 118.1° |
| C18 | C23 | H4 | 109.5° | 109.5° |
| C18 | C23 | H5 | 109.5° | 109.5° |
| C18 | C23 | H6 | 109.5° | 109.5° |
| C20 | C19 | C24 | 131.8° | 131.8° |
| C19 | C20 | C21 | 109.4° | 109.4° |
| C19 | C20 | C25 | 130.5° | 130.5° |
| C19 | C24 | H7 | 109.5° | 109.5° |
| C19 | C24 | H8 | 109.5° | 109.5° |
| C19 | C24 | H9 | 109.5° | 109.5° |
| C21 | C20 | C25 | 120.1° | 120.1° |
| C20 | C21 | C26 | 131.0° | 131.0° |
| C20 | C25 | H10 | 109.5° | 109.5° |
| C20 | C25 | H11 | 109.5° | 109.5° |
| C20 | C25 | H12 | 109.5° | 109.5° |
| C21 | C26 | H13 | 109.5° | 109.5° |
| C21 | C26 | H14 | 109.5° | 109.5° |
| C21 | C26 | H15 | 109.5° | 109.5° |
| H1 | C22 | H2 | 109.4° | 109.4° |
| H1 | C22 | H3 | 109.4° | 109.4° |
| H2 | C22 | H3 | 109.5° | 109.5° |
| H4 | C23 | H5 | 109.5° | 109.5° |
| H4 | C23 | H6 | 109.4° | 109.5° |
| H5 | C23 | H6 | 109.5° | 109.5° |
| H7 | C24 | H8 | 109.4° | 109.4° |
| H7 | C24 | H9 | 109.5° | 109.5° |
| H8 | C24 | H9 | 109.5° | 109.5° |
| H10 | C25 | H11 | 109.5° | 109.5° |
| H10 | C25 | H12 | 109.5° | 109.5° |
| H11 | C25 | H12 | 109.5° | 109.5° |
| H13 | C26 | H14 | 109.4° | 109.4° |
| H13 | C26 | H15 | 109.5° | 109.5° |
| H14 | C26 | H15 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | IR1 | C18 | C19 | 113.6° | 113.6° |
| C17 | IR1 | C18 | C20 | 76.3° | 76.3° |
| C17 | IR1 | C18 | C21 | 34.4° | 34.4° |
| C17 | IR1 | C19 | C20 | 77.5° | 77.5° |
| C17 | IR1 | C19 | C21 | 41.3° | 41.3° |
| C17 | IR1 | C20 | C21 | 37.4° | 37.4° |
| IR1 | C17 | C18 | C22 | 132.3° | 132.3° |
| IR1 | C17 | C21 | C22 | 129.9° | 129.9° |
| C17 | IR1 | C18 | C23 | 133.0° | 133.0° |
| C17 | IR1 | C19 | C24 | 151.4° | 151.4° |
| C17 | IR1 | C20 | C25 | 151.1° | 151.1° |
| C17 | IR1 | C21 | C26 | 115.9° | 115.9° |
| IR1 | C17 | C22 | H1 | 180.0° | 180.0° |
| IR1 | C17 | C22 | H2 | 60.0° | 60.0° |
| IR1 | C17 | C22 | H3 | 60.0° | 60.0° |
| C18 | IR1 | C19 | C20 | 118.7° | 118.7° |
| C18 | IR1 | C19 | C21 | 82.5° | 82.5° |
| C18 | IR1 | C20 | C21 | 82.5° | 82.5° |
| IR1 | C18 | C19 | C23 | 101.2° | 101.2° |
| C18 | IR1 | C19 | C24 | 110.2° | 110.2° |
| C18 | IR1 | C20 | C25 | 163.8° | 163.8° |
| C18 | IR1 | C21 | C26 | 153.1° | 153.1° |
| IR1 | C18 | C23 | H4 | 180.0° | 180.0° |
| IR1 | C18 | C23 | H5 | 60.0° | 60.0° |
| IR1 | C18 | C23 | H6 | 60.0° | 60.0° |
| C19 | IR1 | C20 | C21 | 119.7° | 119.7° |
| C19 | IR1 | C17 | C22 | 174.7° | 174.7° |
| IR1 | C19 | C20 | C24 | 136.7° | 136.7° |
| C19 | IR1 | C20 | C25 | 126.6° | 126.6° |
| C19 | IR1 | C21 | C26 | 164.3° | 164.3° |
| IR1 | C19 | C24 | H7 | 180.0° | 180.0° |
| IR1 | C19 | C24 | H8 | 60.0° | 60.0° |
| IR1 | C19 | C24 | H9 | 60.0° | 60.0° |
| C20 | IR1 | C17 | C22 | 141.9° | 141.9° |
| C20 | IR1 | C18 | C23 | 150.7° | 150.7° |
| IR1 | C20 | C21 | C25 | 119.3° | 119.3° |
| C20 | IR1 | C21 | C26 | 127.4° | 127.4° |
| IR1 | C20 | C25 | H10 | 180.0° | 180.0° |
| IR1 | C20 | C25 | H11 | 60.0° | 60.0° |
| IR1 | C20 | C25 | H12 | 60.0° | 60.0° |
| C21 | IR1 | C18 | C23 | 167.4° | 167.4° |
| C21 | IR1 | C19 | C24 | 167.3° | 167.3° |
| IR1 | C21 | C26 | H13 | 180.0° | 180.0° |
| IR1 | C21 | C26 | H14 | 60.0° | 60.0° |
| IR1 | C21 | C26 | H15 | 60.0° | 60.0° |
| C18 | C17 | C21 | C22 | 170.3° | 170.3° |
| C17 | C18 | C19 | C23 | 163.2° | 163.2° |
| C17 | C18 | C19 | C20 | 1.6° | 1.6° |
| C17 | C18 | C19 | C24 | 164.2° | 164.2° |
| C18 | C17 | C21 | C20 | 2.9° | 2.9° |
| C18 | C17 | C21 | C26 | 167.8° | 167.8° |
| C18 | C17 | C22 | H1 | 72.3° | 72.3° |
| C18 | C17 | C22 | H2 | 167.7° | 167.7° |
| C18 | C17 | C22 | H3 | 47.7° | 47.7° |
| C17 | C18 | C23 | H4 | 101.5° | 101.5° |
| C17 | C18 | C23 | H5 | 18.5° | 18.5° |
| C17 | C18 | C23 | H6 | 138.5° | 138.5° |
| C21 | C17 | C18 | C19 | 2.8° | 2.8° |
| C21 | C17 | C18 | C23 | 155.6° | 155.6° |
| C17 | C21 | C20 | C19 | 1.8° | 1.8° |
| C17 | C21 | C20 | C26 | 169.4° | 169.4° |
| C17 | C21 | C20 | C25 | 178.5° | 178.5° |
| C21 | C17 | C22 | H1 | 94.7° | 94.7° |
| C21 | C17 | C22 | H2 | 25.3° | 25.3° |
| C21 | C17 | C22 | H3 | 145.3° | 145.3° |
| C17 | C21 | C26 | H13 | 98.3° | 98.3° |
| C17 | C21 | C26 | H14 | 141.7° | 141.7° |
| C17 | C21 | C26 | H15 | 21.8° | 21.8° |
| C22 | C17 | C18 | C19 | 164.2° | 164.2° |
| C22 | C17 | C18 | C23 | 37.3° | 37.3° |
| C22 | C17 | C21 | C20 | 167.4° | 167.4° |
| C22 | C17 | C21 | C26 | 21.9° | 21.9° |
| C17 | C22 | H1 | H2 | 120.0° | 120.0° |
| C17 | C22 | H1 | H3 | 120.0° | 120.0° |
| C17 | C22 | H2 | H3 | 120.0° | 120.0° |
| C18 | C19 | C20 | C24 | 163.1° | 163.1° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | C25 | 179.7° | 179.7° |
| C19 | C18 | C23 | H4 | 102.2° | 102.2° |
| C19 | C18 | C23 | H5 | 137.8° | 137.8° |
| C19 | C18 | C23 | H6 | 17.8° | 17.8° |
| C18 | C19 | C24 | H7 | 89.5° | 89.5° |
| C18 | C19 | C24 | H8 | 30.5° | 30.5° |
| C18 | C19 | C24 | H9 | 150.5° | 150.5° |
| C23 | C18 | C19 | C20 | 161.6° | 161.6° |
| C23 | C18 | C19 | C24 | 32.6° | 32.6° |
| C18 | C23 | H4 | H5 | 120.0° | 120.0° |
| C18 | C23 | H4 | H6 | 120.0° | 120.0° |
| C18 | C23 | H5 | H6 | 120.0° | 120.0° |
| C19 | C20 | C21 | C25 | 179.8° | 179.8° |
| C19 | C20 | C21 | C26 | 167.6° | 167.6° |
| C20 | C19 | C24 | H7 | 72.3° | 72.3° |
| C20 | C19 | C24 | H8 | 167.8° | 167.8° |
| C20 | C19 | C24 | H9 | 47.8° | 47.8° |
| C19 | C20 | C25 | H10 | 86.2° | 86.2° |
| C19 | C20 | C25 | H11 | 33.8° | 33.8° |
| C19 | C20 | C25 | H12 | 153.8° | 153.8° |
| C24 | C19 | C20 | C21 | 163.1° | 163.1° |
| C24 | C19 | C20 | C25 | 17.2° | 17.2° |
| C19 | C24 | H7 | H8 | 120.0° | 120.0° |
| C19 | C24 | H7 | H9 | 120.0° | 120.0° |
| C19 | C24 | H8 | H9 | 120.0° | 120.0° |
| C21 | C20 | C25 | H10 | 94.1° | 94.1° |
| C21 | C20 | C25 | H11 | 145.9° | 145.9° |
| C21 | C20 | C25 | H12 | 25.9° | 25.9° |
| C20 | C21 | C26 | H13 | 93.5° | 93.5° |
| C20 | C21 | C26 | H14 | 26.5° | 26.5° |
| C20 | C21 | C26 | H15 | 146.4° | 146.4° |
| C25 | C20 | C21 | C26 | 12.2° | 12.2° |
| C20 | C25 | H10 | H11 | 120.0° | 120.0° |
| C20 | C25 | H10 | H12 | 120.0° | 120.0° |
| C20 | C25 | H11 | H12 | 120.0° | 120.0° |
| C21 | C26 | H13 | H14 | 120.0° | 120.0° |
| C21 | C26 | H13 | H15 | 120.0° | 120.0° |
| C21 | C26 | H14 | H15 | 120.0° | 120.0° |
| H1 | C22 | H2 | H3 | 119.9° | 119.9° |
| H4 | C23 | H5 | H6 | 119.9° | 120.0° |
| H7 | C24 | H8 | H9 | 120.0° | 120.0° |
| H10 | C25 | H11 | H12 | 120.0° | 120.0° |
| H13 | C26 | H14 | H15 | 120.0° | 120.0° |
