PXR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.51Å | 1.38Å | |
| C10 | C09 | doub | 1.33Å | 1.38Å | |
| C11 | C12 | sing | 1.53Å | 1.38Å | |
| C09 | C08 | sing | 1.47Å | 1.39Å | |
| C12 | C13 | sing | 1.51Å | 1.39Å | |
| C08 | C13 | doub | 1.33Å | 1.40Å | |
| C08 | O01 | sing | 1.36Å | 1.37Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C07 | O01 | sing | 1.43Å | 1.44Å | |
| C07 | C01 | sing | 1.51Å | 1.50Å | |
| C06 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | O02 | sing | 1.43Å | 1.43Å | |
| C01 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| O02 | C15 | sing | 1.35Å | 1.37Å | |
| C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.34Å | 1.38Å | |
| C15 | C20 | sing | 1.51Å | 1.39Å | |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.47Å | 1.38Å | |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.38Å | |
| C17 | C18 | doub | 1.33Å | 1.39Å | |
| C19 | C18 | sing | 1.51Å | 1.39Å | |
| C18 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | N01 | sing | 1.47Å | 1.46Å | |
| N01 | C22 | sing | 1.47Å | 1.46Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| N01 | H24 | sing | 1.01Å | 1.00Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C09 | 120.3° | 120.2° |
| C10 | C11 | C12 | 120.2° | 110.1° |
| C11 | C10 | H9 | 119.8° | 119.9° |
| C10 | C11 | H10 | 106.7° | 109.4° |
| C10 | C11 | H25 | 106.7° | 109.4° |
| C10 | C09 | C08 | 119.3° | 119.9° |
| C10 | C09 | H8 | 120.3° | 120.0° |
| C09 | C10 | H9 | 119.9° | 119.9° |
| C11 | C12 | C13 | 120.8° | 110.0° |
| C12 | C11 | H10 | 106.7° | 109.4° |
| C11 | C12 | H11 | 106.6° | 109.4° |
| C12 | C11 | H25 | 106.7° | 109.3° |
| C11 | C12 | H23 | 106.6° | 109.4° |
| C09 | C08 | C13 | 121.2° | 119.8° |
| C09 | C08 | O01 | 123.2° | 120.1° |
| C08 | C09 | H8 | 120.3° | 120.0° |
| C12 | C13 | C08 | 118.1° | 120.1° |
| C12 | C13 | C14 | 120.9° | 120.0° |
| C13 | C12 | H11 | 106.6° | 109.4° |
| C13 | C12 | H23 | 106.6° | 109.4° |
| C13 | C08 | O01 | 115.5° | 120.1° |
| C08 | C13 | C14 | 121.0° | 119.9° |
| C08 | O01 | C07 | 117.8° | 117.0° |
| C13 | C14 | O02 | 109.3° | 109.5° |
| C13 | C14 | H12 | 109.5° | 109.5° |
| C13 | C14 | H13 | 109.5° | 109.4° |
| O01 | C07 | C01 | 109.1° | 109.5° |
| O01 | C07 | H6 | 109.6° | 109.5° |
| O01 | C07 | H7 | 109.6° | 109.5° |
| C07 | C01 | C06 | 120.8° | 120.0° |
| C07 | C01 | C02 | 120.8° | 120.0° |
| C01 | C07 | H6 | 109.5° | 109.5° |
| C01 | C07 | H7 | 109.5° | 109.4° |
| C01 | C06 | C05 | 120.7° | 120.0° |
| C06 | C01 | C02 | 118.5° | 120.0° |
| C01 | C06 | H5 | 119.7° | 120.0° |
| C06 | C05 | C04 | 120.2° | 120.0° |
| C06 | C05 | H4 | 119.9° | 120.0° |
| C05 | C06 | H5 | 119.6° | 120.0° |
| C14 | O02 | C15 | 117.4° | 117.0° |
| O02 | C14 | H12 | 109.5° | 109.5° |
| O02 | C14 | H13 | 109.5° | 109.5° |
| C01 | C02 | C03 | 120.7° | 120.1° |
| C01 | C02 | H1 | 119.6° | 120.0° |
| O02 | C15 | C16 | 119.0° | 119.9° |
| O02 | C15 | C20 | 121.1° | 120.0° |
| C05 | C04 | C03 | 119.6° | 120.1° |
| C05 | C04 | H3 | 120.2° | 119.9° |
| C04 | C05 | H4 | 119.9° | 120.0° |
| C16 | C15 | C20 | 119.9° | 120.1° |
| C15 | C16 | C17 | 119.7° | 119.9° |
| C15 | C16 | H14 | 120.1° | 120.1° |
| C15 | C20 | C19 | 119.7° | 110.0° |
| C15 | C20 | H17 | 106.9° | 109.3° |
| C15 | C20 | H26 | 106.9° | 109.4° |
| C02 | C03 | C04 | 120.3° | 119.9° |
| C03 | C02 | H1 | 119.7° | 119.9° |
| C02 | C03 | H2 | 119.9° | 120.1° |
| C16 | C17 | C18 | 121.2° | 120.0° |
| C17 | C16 | H14 | 120.1° | 120.1° |
| C16 | C17 | H15 | 119.4° | 120.0° |
| C04 | C03 | H2 | 119.9° | 120.0° |
| C03 | C04 | H3 | 120.2° | 120.0° |
| C20 | C19 | C18 | 121.2° | 110.1° |
| C20 | C19 | H16 | 106.4° | 109.4° |
| C19 | C20 | H17 | 106.9° | 109.4° |
| C20 | C19 | H27 | 106.5° | 109.3° |
| C19 | C20 | H26 | 106.9° | 109.4° |
| C17 | C18 | C19 | 118.3° | 120.3° |
| C17 | C18 | C21 | 120.8° | 119.9° |
| C18 | C17 | H15 | 119.4° | 120.0° |
| C19 | C18 | C21 | 120.9° | 119.9° |
| C18 | C19 | H16 | 106.5° | 109.3° |
| C18 | C19 | H27 | 106.5° | 109.4° |
| C18 | C21 | N01 | 112.1° | 109.5° |
| C18 | C21 | H18 | 108.8° | 109.4° |
| C18 | C21 | H19 | 108.8° | 109.5° |
| C21 | N01 | C22 | 111.8° | 111.0° |
| N01 | C21 | H18 | 108.8° | 109.4° |
| N01 | C21 | H19 | 108.8° | 109.5° |
| C21 | N01 | H24 | 108.9° | 111.0° |
| N01 | C22 | H20 | 109.5° | 109.5° |
| N01 | C22 | H21 | 109.5° | 109.4° |
| N01 | C22 | H22 | 109.5° | 109.4° |
| C22 | N01 | H24 | 108.9° | 111.0° |
| H6 | C07 | H7 | 109.5° | 109.5° |
| H10 | C11 | H25 | 109.5° | 109.2° |
| H11 | C12 | H23 | 109.4° | 109.2° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H16 | C19 | H27 | 109.5° | 109.4° |
| H17 | C20 | H26 | 109.4° | 109.3° |
| H18 | C21 | H19 | 109.5° | 109.5° |
| H20 | C22 | H21 | 109.4° | 109.5° |
| H20 | C22 | H22 | 109.5° | 109.5° |
| H21 | C22 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C09 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | H10 | 121.5° | 120.2° |
| C10 | C11 | C12 | H25 | 121.5° | 120.2° |
| C11 | C10 | C09 | C08 | 0.1° | 1.3° |
| C10 | C11 | C12 | C13 | 0.0° | 49.4° |
| C11 | C10 | C09 | H8 | 180.0° | 178.7° |
| C10 | C11 | H10 | H25 | 115.1° | 119.7° |
| C10 | C11 | C12 | H11 | 121.6° | 169.6° |
| C10 | C11 | C12 | H23 | 121.6° | 70.8° |
| C09 | C10 | C11 | C12 | 0.0° | 35.1° |
| C10 | C09 | C08 | H8 | 180.0° | 180.0° |
| C10 | C09 | C08 | C13 | 0.2° | 17.5° |
| C10 | C09 | C08 | O01 | 179.4° | 162.6° |
| C09 | C10 | C11 | H10 | 121.5° | 85.2° |
| C09 | C10 | C11 | H25 | 121.5° | 155.2° |
| C11 | C12 | C13 | H11 | 121.6° | 120.1° |
| C11 | C12 | C13 | H23 | 121.6° | 120.2° |
| C11 | C12 | C13 | C08 | 0.1° | 35.0° |
| C11 | C12 | C13 | C14 | 179.9° | 145.4° |
| C12 | C11 | C10 | H9 | 180.0° | 145.0° |
| C12 | C11 | H10 | H25 | 115.1° | 119.6° |
| C11 | C12 | H11 | H23 | 114.9° | 119.7° |
| C09 | C08 | C13 | C12 | 0.1° | 1.3° |
| C09 | C08 | C13 | O01 | 179.6° | 179.8° |
| C09 | C08 | C13 | C14 | 179.9° | 179.0° |
| C09 | C08 | O01 | C07 | 20.3° | 63.9° |
| C08 | C09 | C10 | H9 | 180.0° | 178.7° |
| C12 | C13 | C08 | C14 | 180.0° | 179.7° |
| C12 | C13 | C08 | O01 | 179.5° | 178.5° |
| C12 | C13 | C14 | O02 | 2.1° | 174.2° |
| C13 | C12 | C11 | H10 | 121.5° | 70.8° |
| C13 | C12 | H11 | H23 | 114.9° | 119.8° |
| C12 | C13 | C14 | H12 | 117.8° | 54.2° |
| C12 | C13 | C14 | H13 | 122.1° | 65.8° |
| C13 | C12 | C11 | H25 | 121.5° | 169.6° |
| C13 | C08 | O01 | C07 | 160.1° | 116.0° |
| C08 | C13 | C14 | O02 | 177.9° | 6.1° |
| C13 | C08 | C09 | H8 | 179.9° | 162.4° |
| C08 | C13 | C12 | H11 | 121.7° | 155.1° |
| C08 | C13 | C14 | H12 | 62.2° | 126.1° |
| C08 | C13 | C14 | H13 | 57.9° | 113.9° |
| C08 | C13 | C12 | H23 | 121.5° | 85.3° |
| O01 | C08 | C13 | C14 | 0.5° | 1.2° |
| C08 | O01 | C07 | C01 | 165.6° | 177.0° |
| C08 | O01 | C07 | H6 | 74.4° | 56.9° |
| C08 | O01 | C07 | H7 | 45.7° | 63.1° |
| O01 | C08 | C09 | H8 | 0.5° | 17.4° |
| C13 | C14 | O02 | H12 | 120.0° | 120.0° |
| C13 | C14 | O02 | H13 | 120.0° | 120.0° |
| C13 | C14 | O02 | C15 | 106.8° | 175.8° |
| C14 | C13 | C12 | H11 | 58.3° | 25.2° |
| C13 | C14 | H12 | H13 | 120.1° | 119.9° |
| C14 | C13 | C12 | H23 | 58.5° | 94.4° |
| O01 | C07 | C01 | H6 | 120.0° | 120.0° |
| O01 | C07 | C01 | H7 | 120.0° | 120.0° |
| O01 | C07 | C01 | C06 | 103.6° | 81.9° |
| O01 | C07 | C01 | C02 | 75.4° | 98.4° |
| O01 | C07 | H6 | H7 | 120.2° | 120.0° |
| C07 | C01 | C06 | C02 | 179.1° | 179.7° |
| C07 | C01 | C06 | C05 | 178.4° | 179.7° |
| C07 | C01 | C02 | C03 | 178.6° | 179.7° |
| C07 | C01 | C02 | H1 | 1.4° | 0.3° |
| C07 | C01 | C06 | H5 | 1.6° | 0.3° |
| C01 | C07 | H6 | H7 | 120.1° | 120.0° |
| C01 | C06 | C05 | H5 | 180.0° | 179.9° |
| C01 | C06 | C05 | C04 | 0.3° | 0.1° |
| C06 | C01 | C02 | C03 | 0.5° | 0.0° |
| C06 | C01 | C02 | H1 | 179.5° | 180.0° |
| C01 | C06 | C05 | H4 | 179.7° | 180.0° |
| C06 | C01 | C07 | H6 | 16.4° | 38.1° |
| C06 | C01 | C07 | H7 | 136.4° | 158.2° |
| C05 | C06 | C01 | C02 | 0.6° | 0.0° |
| C06 | C05 | C04 | H4 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | H3 | 179.9° | 180.0° |
| C14 | O02 | C15 | C16 | 173.2° | 1.7° |
| C14 | O02 | C15 | C20 | 6.2° | 178.6° |
| O02 | C14 | H12 | H13 | 120.1° | 120.0° |
| C01 | C02 | C03 | H1 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | H2 | 180.0° | 180.0° |
| C02 | C01 | C06 | H5 | 179.4° | 180.0° |
| C02 | C01 | C07 | H6 | 164.6° | 141.6° |
| C02 | C01 | C07 | H7 | 44.5° | 21.5° |
| O02 | C15 | C16 | C20 | 179.3° | 179.8° |
| O02 | C15 | C16 | C17 | 179.0° | 179.1° |
| O02 | C15 | C20 | C19 | 178.9° | 145.4° |
| C15 | O02 | C14 | H12 | 133.2° | 55.8° |
| C15 | O02 | C14 | H13 | 13.2° | 64.2° |
| O02 | C15 | C16 | H14 | 1.0° | 0.9° |
| O02 | C15 | C20 | H17 | 57.4° | 94.4° |
| O02 | C15 | C20 | H26 | 59.6° | 25.2° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C05 | C04 | C03 | H3 | 180.0° | 180.0° |
| C05 | C04 | C03 | H2 | 179.7° | 179.9° |
| C04 | C05 | C06 | H5 | 179.7° | 180.0° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C16 | C15 | C20 | C19 | 0.4° | 34.8° |
| C15 | C16 | C17 | C18 | 0.0° | 17.7° |
| C15 | C16 | C17 | H15 | 180.0° | 162.4° |
| C16 | C15 | C20 | H17 | 121.9° | 85.4° |
| C16 | C15 | C20 | H26 | 121.0° | 155.0° |
| C20 | C15 | C16 | C17 | 0.4° | 1.1° |
| C15 | C20 | C19 | H17 | 121.5° | 120.1° |
| C15 | C20 | C19 | H26 | 121.5° | 120.2° |
| C15 | C20 | C19 | C18 | 0.1° | 49.3° |
| C20 | C15 | C16 | H14 | 179.7° | 178.8° |
| C15 | C20 | C19 | H16 | 121.6° | 70.9° |
| C15 | C20 | H17 | H26 | 115.4° | 119.7° |
| C15 | C20 | C19 | H27 | 121.7° | 169.4° |
| C02 | C03 | C04 | H2 | 180.0° | 179.9° |
| C02 | C03 | C04 | H3 | 179.8° | 180.0° |
| C16 | C17 | C18 | H15 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.4° | 1.2° |
| C16 | C17 | C18 | C21 | 179.0° | 178.8° |
| C04 | C03 | C02 | H1 | 179.9° | 180.0° |
| C03 | C04 | C05 | H4 | 179.9° | 180.0° |
| C20 | C19 | C18 | C17 | 0.3° | 35.0° |
| C20 | C19 | C18 | H16 | 121.6° | 120.2° |
| C20 | C19 | C18 | H27 | 121.6° | 120.1° |
| C20 | C19 | C18 | C21 | 179.0° | 145.0° |
| C20 | C19 | H16 | H27 | 114.7° | 119.7° |
| C19 | C20 | H17 | H26 | 115.4° | 119.7° |
| C17 | C18 | C19 | C21 | 179.3° | 180.0° |
| C17 | C18 | C21 | N01 | 27.1° | 95.0° |
| C18 | C17 | C16 | H14 | 179.9° | 162.4° |
| C17 | C18 | C19 | H16 | 121.9° | 85.2° |
| C17 | C18 | C21 | H18 | 147.5° | 145.0° |
| C17 | C18 | C21 | H19 | 93.3° | 25.0° |
| C17 | C18 | C19 | H27 | 121.3° | 155.1° |
| C19 | C18 | C21 | N01 | 152.2° | 85.0° |
| C19 | C18 | C17 | H15 | 179.6° | 178.7° |
| C18 | C19 | H16 | H27 | 114.7° | 119.7° |
| C18 | C19 | C20 | H17 | 121.5° | 70.9° |
| C19 | C18 | C21 | H18 | 31.8° | 35.0° |
| C19 | C18 | C21 | H19 | 87.4° | 155.0° |
| C18 | C19 | C20 | H26 | 121.4° | 169.5° |
| C18 | C21 | N01 | H18 | 120.4° | 119.9° |
| C18 | C21 | N01 | H19 | 120.4° | 120.0° |
| C18 | C21 | N01 | C22 | 149.8° | 180.0° |
| C21 | C18 | C17 | H15 | 1.1° | 1.3° |
| C21 | C18 | C19 | H16 | 57.4° | 94.8° |
| C18 | C21 | H18 | H19 | 118.8° | 120.0° |
| C18 | C21 | N01 | H24 | 89.8° | 56.1° |
| C21 | C18 | C19 | H27 | 59.4° | 24.9° |
| C21 | N01 | C22 | H24 | 120.4° | 124.0° |
| N01 | C21 | H18 | H19 | 118.8° | 120.0° |
| C21 | N01 | C22 | H20 | 180.0° | 60.0° |
| C21 | N01 | C22 | H21 | 60.0° | 60.0° |
| C21 | N01 | C22 | H22 | 60.0° | 180.0° |
| C22 | N01 | C21 | H18 | 29.4° | 60.0° |
| C22 | N01 | C21 | H19 | 89.8° | 60.0° |
| N01 | C22 | H20 | H21 | 120.0° | 120.0° |
| N01 | C22 | H20 | H22 | 120.0° | 120.0° |
| N01 | C22 | H21 | H22 | 120.0° | 119.9° |
| H1 | C02 | C03 | H2 | 0.0° | 0.0° |
| H2 | C03 | C04 | H3 | 0.3° | 0.0° |
| H3 | C04 | C05 | H4 | 0.1° | 0.0° |
| H4 | C05 | C06 | H5 | 0.3° | 0.0° |
| H8 | C09 | C10 | H9 | 0.0° | 1.3° |
| H9 | C10 | C11 | H10 | 58.4° | 94.8° |
| H9 | C10 | C11 | H25 | 58.5° | 24.8° |
| H10 | C11 | C12 | H11 | 0.1° | 49.3° |
| H10 | C11 | C12 | H23 | 116.9° | 168.9° |
| H11 | C12 | C11 | H25 | 116.9° | 70.2° |
| H14 | C16 | C17 | H15 | 0.1° | 17.6° |
| H16 | C19 | C20 | H17 | 0.1° | 169.0° |
| H16 | C19 | C20 | H26 | 117.0° | 49.3° |
| H17 | C20 | C19 | H27 | 116.8° | 49.3° |
| H18 | C21 | N01 | H24 | 149.8° | 176.0° |
| H19 | C21 | N01 | H24 | 30.6° | 63.9° |
| H20 | C22 | H21 | H22 | 120.0° | 120.0° |
| H20 | C22 | N01 | H24 | 59.6° | 176.0° |
| H21 | C22 | N01 | H24 | 179.6° | 64.0° |
| H22 | C22 | N01 | H24 | 60.4° | 56.0° |
| H27 | C19 | C20 | H26 | 0.2° | 70.4° |
| H25 | C11 | C12 | H23 | 0.1° | 49.4° |
