P0T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C09 | sing | 1.51Å | 1.54Å | |
| C23 | C22 | sing | 1.53Å | 1.55Å | |
| C22 | C21 | sing | 1.53Å | 1.55Å | |
| C09 | C06 | sing | 1.50Å | 1.52Å | |
| C09 | C07 | doub | 1.30Å | 1.32Å | |
| O01 | C11 | sing | 1.36Å | 1.40Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C07 | C04 | sing | 1.50Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.55Å | |
| C20 | C18 | sing | 1.53Å | 1.55Å | |
| C16 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C08 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C15 | sing | 1.51Å | 1.55Å | |
| C15 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C04 | sing | 1.51Å | 1.55Å | |
| C08 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.53Å | 1.54Å | |
| C17 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C03 | sing | 1.53Å | 1.53Å | |
| C12 | O02 | sing | 1.36Å | 1.40Å | |
| C03 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | C19 | doub | 1.31Å | 1.33Å | |
| C10 | C14 | sing | 1.51Å | 1.55Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| O01 | H31 | sing | 0.97Å | 0.95Å | |
| O02 | H32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C09 | C06 | 119.7° | 117.9° |
| C13 | C09 | C07 | 116.8° | 117.9° |
| C09 | C13 | H1 | 109.5° | 109.5° |
| C09 | C13 | H2 | 109.5° | 109.5° |
| C09 | C13 | H3 | 109.5° | 109.5° |
| C23 | C22 | C21 | 110.7° | 109.5° |
| C23 | C22 | H26 | 109.1° | 109.4° |
| C23 | C22 | H27 | 109.2° | 109.5° |
| C22 | C23 | H28 | 109.5° | 109.5° |
| C22 | C23 | H29 | 109.5° | 109.4° |
| C22 | C23 | H30 | 109.5° | 109.5° |
| C22 | C21 | C20 | 109.6° | 109.5° |
| C22 | C21 | H24 | 109.5° | 109.5° |
| C22 | C21 | H25 | 109.4° | 109.5° |
| C21 | C22 | H26 | 109.2° | 109.5° |
| C21 | C22 | H27 | 109.2° | 109.5° |
| C06 | C09 | C07 | 117.8° | 124.1° |
| C09 | C06 | C05 | 109.2° | 110.1° |
| C09 | C06 | H11 | 109.5° | 109.4° |
| C09 | C06 | H12 | 109.6° | 109.3° |
| C09 | C07 | C04 | 123.1° | 124.0° |
| C09 | C07 | H13 | 118.5° | 118.0° |
| O01 | C11 | C16 | 117.5° | 120.1° |
| O01 | C11 | C08 | 122.9° | 120.0° |
| C11 | O01 | H31 | 109.5° | 114.0° |
| C06 | C05 | C03 | 112.7° | 108.5° |
| C06 | C05 | H9 | 108.6° | 109.6° |
| C06 | C05 | H10 | 108.7° | 109.8° |
| C05 | C06 | H11 | 109.5° | 109.3° |
| C05 | C06 | H12 | 109.5° | 109.3° |
| C07 | C04 | C08 | 103.1° | 109.2° |
| C07 | C04 | C03 | 113.7° | 110.2° |
| C07 | C04 | H8 | 107.2° | 109.3° |
| C04 | C07 | H13 | 118.4° | 118.0° |
| C21 | C20 | C18 | 110.4° | 109.4° |
| C21 | C20 | H22 | 109.2° | 109.5° |
| C21 | C20 | H23 | 109.2° | 109.5° |
| C20 | C21 | H24 | 109.4° | 109.5° |
| C20 | C21 | H25 | 109.5° | 109.5° |
| C20 | C18 | C15 | 107.9° | 109.4° |
| C20 | C18 | H18 | 109.9° | 109.5° |
| C20 | C18 | H19 | 109.8° | 109.5° |
| C18 | C20 | H22 | 109.2° | 109.5° |
| C18 | C20 | H23 | 109.2° | 109.4° |
| C11 | C16 | C15 | 120.7° | 120.1° |
| C16 | C11 | C08 | 119.6° | 119.9° |
| C11 | C16 | H16 | 119.6° | 119.9° |
| C16 | C15 | C18 | 121.9° | 120.0° |
| C16 | C15 | C17 | 119.5° | 120.1° |
| C15 | C16 | H16 | 119.6° | 120.0° |
| C11 | C08 | C04 | 127.7° | 120.1° |
| C11 | C08 | C12 | 118.5° | 119.9° |
| C18 | C15 | C17 | 118.5° | 119.9° |
| C15 | C18 | H18 | 109.9° | 109.5° |
| C15 | C18 | H19 | 109.9° | 109.4° |
| C15 | C17 | C12 | 119.4° | 120.1° |
| C15 | C17 | H17 | 120.3° | 120.0° |
| C04 | C08 | C12 | 113.8° | 120.0° |
| C08 | C04 | C03 | 118.4° | 109.3° |
| C08 | C04 | H8 | 106.9° | 109.4° |
| C08 | C12 | C17 | 122.3° | 119.9° |
| C08 | C12 | O02 | 117.7° | 120.0° |
| C04 | C03 | C05 | 112.8° | 108.6° |
| C04 | C03 | C10 | 110.0° | 109.7° |
| C04 | C03 | H7 | 110.0° | 109.6° |
| C03 | C04 | H8 | 107.0° | 109.4° |
| C17 | C12 | O02 | 120.0° | 120.0° |
| C12 | C17 | H17 | 120.3° | 119.9° |
| C05 | C03 | C10 | 103.8° | 109.7° |
| C05 | C03 | H7 | 110.1° | 109.6° |
| C03 | C05 | H9 | 108.6° | 109.7° |
| C03 | C05 | H10 | 108.6° | 109.6° |
| C12 | O02 | H32 | 109.5° | 114.0° |
| C03 | C10 | C19 | 120.4° | 120.0° |
| C03 | C10 | C14 | 119.4° | 120.0° |
| C10 | C03 | H7 | 110.1° | 109.7° |
| C19 | C10 | C14 | 120.2° | 120.0° |
| C10 | C19 | H20 | 120.0° | 120.0° |
| C10 | C19 | H21 | 120.0° | 120.0° |
| C10 | C14 | H4 | 109.5° | 109.4° |
| C10 | C14 | H5 | 109.5° | 109.5° |
| C10 | C14 | H6 | 109.5° | 109.5° |
| H1 | C13 | H2 | 109.4° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.4° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C14 | H5 | 109.5° | 109.4° |
| H4 | C14 | H6 | 109.4° | 109.4° |
| H5 | C14 | H6 | 109.5° | 109.6° |
| H9 | C05 | H10 | 109.5° | 109.6° |
| H11 | C06 | H12 | 109.5° | 109.3° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H20 | C19 | H21 | 120.0° | 120.0° |
| H22 | C20 | H23 | 109.5° | 109.5° |
| H24 | C21 | H25 | 109.5° | 109.5° |
| H26 | C22 | H27 | 109.5° | 109.5° |
| H28 | C23 | H29 | 109.5° | 109.5° |
| H28 | C23 | H30 | 109.5° | 109.5° |
| H29 | C23 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C09 | C06 | C07 | 152.3° | 179.8° |
| C13 | C09 | C06 | C05 | 160.0° | 162.9° |
| C13 | C09 | C07 | C04 | 171.8° | 179.5° |
| C09 | C13 | H1 | H2 | 120.0° | 120.0° |
| C09 | C13 | H1 | H3 | 120.0° | 120.0° |
| C09 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | C09 | C06 | H11 | 80.1° | 42.7° |
| C13 | C09 | C06 | H12 | 40.0° | 77.0° |
| C13 | C09 | C07 | H13 | 8.1° | 0.4° |
| C23 | C22 | C21 | H26 | 120.2° | 120.0° |
| C23 | C22 | C21 | H27 | 120.2° | 120.0° |
| C23 | C22 | C21 | C20 | 172.6° | 180.0° |
| C23 | C22 | C21 | H24 | 52.6° | 60.0° |
| C23 | C22 | C21 | H25 | 67.4° | 60.0° |
| C23 | C22 | H26 | H27 | 119.5° | 120.0° |
| C22 | C23 | H28 | H29 | 120.0° | 120.0° |
| C22 | C23 | H28 | H30 | 120.0° | 120.0° |
| C22 | C23 | H29 | H30 | 120.0° | 120.0° |
| C22 | C21 | C20 | H24 | 120.0° | 120.0° |
| C22 | C21 | C20 | H25 | 120.0° | 120.0° |
| C22 | C21 | C20 | C18 | 61.4° | 180.0° |
| C22 | C21 | C20 | H22 | 58.7° | 60.0° |
| C22 | C21 | C20 | H23 | 178.4° | 60.1° |
| C22 | C21 | H24 | H25 | 119.9° | 120.0° |
| C21 | C22 | H26 | H27 | 119.4° | 120.0° |
| C21 | C22 | C23 | H28 | 180.0° | 180.0° |
| C21 | C22 | C23 | H29 | 60.0° | 60.0° |
| C21 | C22 | C23 | H30 | 60.0° | 60.0° |
| C09 | C06 | C05 | H11 | 119.9° | 120.3° |
| C09 | C06 | C05 | H12 | 120.0° | 120.1° |
| C06 | C09 | C07 | C04 | 35.1° | 0.7° |
| C09 | C06 | C05 | C03 | 54.8° | 49.4° |
| C06 | C09 | C13 | H1 | 180.0° | 90.0° |
| C06 | C09 | C13 | H2 | 60.0° | 150.0° |
| C06 | C09 | C13 | H3 | 60.0° | 30.0° |
| C09 | C06 | C05 | H9 | 175.2° | 70.3° |
| C09 | C06 | C05 | H10 | 65.7° | 169.2° |
| C09 | C06 | H11 | H12 | 120.1° | 119.7° |
| C06 | C09 | C07 | H13 | 145.0° | 179.3° |
| C07 | C09 | C06 | C05 | 47.7° | 17.4° |
| C09 | C07 | C04 | H13 | 180.0° | 179.9° |
| C09 | C07 | C04 | C08 | 156.1° | 137.3° |
| C09 | C07 | C04 | C03 | 26.7° | 17.2° |
| C07 | C09 | C13 | H1 | 27.4° | 89.8° |
| C07 | C09 | C13 | H2 | 147.4° | 30.2° |
| C07 | C09 | C13 | H3 | 92.6° | 150.3° |
| C09 | C07 | C04 | H8 | 91.3° | 103.1° |
| C07 | C09 | C06 | H11 | 72.2° | 137.6° |
| C07 | C09 | C06 | H12 | 167.7° | 102.7° |
| O01 | C11 | C16 | C08 | 179.1° | 179.7° |
| O01 | C11 | C16 | C15 | 180.0° | 179.7° |
| O01 | C11 | C08 | C04 | 2.5° | 0.3° |
| O01 | C11 | C08 | C12 | 179.0° | 179.7° |
| O01 | C11 | C16 | H16 | 0.1° | 0.3° |
| C06 | C05 | C03 | C04 | 49.3° | 67.3° |
| C06 | C05 | C03 | H9 | 120.5° | 119.7° |
| C06 | C05 | C03 | H10 | 120.5° | 119.9° |
| C06 | C05 | C03 | C10 | 168.4° | 172.9° |
| C06 | C05 | C03 | H7 | 73.9° | 52.4° |
| C06 | C05 | H9 | H10 | 118.5° | 120.6° |
| C05 | C06 | H11 | H12 | 120.1° | 119.6° |
| C07 | C04 | C08 | C11 | 78.6° | 119.4° |
| C07 | C04 | C08 | C03 | 126.5° | 120.7° |
| C07 | C04 | C08 | H8 | 112.8° | 119.6° |
| C07 | C04 | C08 | C12 | 98.0° | 60.6° |
| C07 | C04 | C03 | H8 | 118.1° | 120.2° |
| C07 | C04 | C03 | C05 | 32.5° | 49.3° |
| C07 | C04 | C03 | C10 | 147.9° | 169.1° |
| C07 | C04 | C03 | H7 | 90.7° | 70.4° |
| C21 | C20 | C18 | H22 | 120.2° | 120.0° |
| C21 | C20 | C18 | H23 | 120.1° | 120.0° |
| C21 | C20 | C18 | C15 | 173.5° | 180.0° |
| C21 | C20 | C18 | H18 | 53.7° | 60.0° |
| C21 | C20 | C18 | H19 | 66.7° | 60.1° |
| C21 | C20 | H22 | H23 | 119.6° | 120.0° |
| C20 | C21 | H24 | H25 | 120.0° | 120.0° |
| C20 | C21 | C22 | H26 | 67.2° | 60.0° |
| C20 | C21 | C22 | H27 | 52.4° | 60.0° |
| C20 | C18 | C15 | C16 | 133.2° | 90.0° |
| C20 | C18 | C15 | H18 | 119.8° | 120.0° |
| C20 | C18 | C15 | H19 | 119.7° | 120.0° |
| C20 | C18 | C15 | C17 | 46.2° | 90.0° |
| C20 | C18 | H18 | H19 | 120.7° | 120.1° |
| C18 | C20 | H22 | H23 | 119.6° | 120.0° |
| C18 | C20 | C21 | H24 | 178.5° | 60.0° |
| C18 | C20 | C21 | H25 | 58.5° | 60.0° |
| C11 | C16 | C15 | H16 | 180.0° | 180.0° |
| C11 | C16 | C15 | C18 | 179.8° | 180.0° |
| C11 | C16 | C15 | C17 | 0.4° | 0.1° |
| C16 | C11 | C08 | C04 | 178.4° | 180.0° |
| C16 | C11 | C08 | C12 | 2.0° | 0.0° |
| C16 | C11 | O01 | H31 | 180.0° | 90.2° |
| C15 | C16 | C11 | C08 | 0.8° | 0.0° |
| C16 | C15 | C18 | C17 | 179.4° | 179.9° |
| C16 | C15 | C17 | C12 | 0.5° | 0.1° |
| C16 | C15 | C17 | H17 | 179.5° | 179.9° |
| C16 | C15 | C18 | H18 | 107.1° | 30.0° |
| C16 | C15 | C18 | H19 | 13.4° | 150.0° |
| C11 | C08 | C04 | C12 | 176.6° | 179.9° |
| C11 | C08 | C04 | C03 | 47.9° | 120.0° |
| C11 | C08 | C12 | C17 | 1.9° | 0.0° |
| C11 | C08 | C12 | O02 | 178.7° | 180.0° |
| C11 | C08 | C04 | H8 | 168.6° | 0.3° |
| C08 | C11 | C16 | H16 | 179.2° | 180.0° |
| C08 | C11 | O01 | H31 | 0.9° | 90.1° |
| C18 | C15 | C17 | C12 | 179.9° | 180.0° |
| C18 | C15 | C16 | H16 | 0.2° | 0.0° |
| C18 | C15 | C17 | H17 | 0.0° | 0.1° |
| C15 | C18 | H18 | H19 | 120.7° | 120.0° |
| C15 | C18 | C20 | H22 | 66.3° | 60.0° |
| C15 | C18 | C20 | H23 | 53.4° | 60.0° |
| C15 | C17 | C12 | C08 | 0.7° | 0.1° |
| C15 | C17 | C12 | H17 | 180.0° | 179.8° |
| C15 | C17 | C12 | O02 | 180.0° | 180.0° |
| C17 | C15 | C16 | H16 | 179.6° | 179.9° |
| C17 | C15 | C18 | H18 | 73.5° | 149.9° |
| C17 | C15 | C18 | H19 | 166.0° | 29.9° |
| C08 | C04 | C03 | H8 | 120.7° | 119.7° |
| C04 | C08 | C12 | C17 | 178.8° | 179.9° |
| C08 | C04 | C03 | C05 | 153.8° | 169.4° |
| C04 | C08 | C12 | O02 | 1.8° | 0.0° |
| C08 | C04 | C03 | C10 | 90.9° | 70.8° |
| C08 | C04 | C03 | H7 | 30.5° | 49.7° |
| C08 | C04 | C07 | H13 | 23.9° | 42.8° |
| C12 | C08 | C04 | C03 | 135.5° | 60.1° |
| C08 | C12 | C17 | O02 | 179.4° | 180.0° |
| C12 | C08 | C04 | H8 | 14.8° | 179.8° |
| C08 | C12 | C17 | H17 | 179.4° | 179.9° |
| C08 | C12 | O02 | H32 | 180.0° | 90.0° |
| C04 | C03 | C05 | C10 | 119.0° | 119.8° |
| C04 | C03 | C05 | H7 | 123.2° | 119.7° |
| C04 | C03 | C10 | H7 | 121.3° | 120.4° |
| C04 | C03 | C10 | C19 | 113.5° | 120.4° |
| C04 | C03 | C10 | C14 | 67.8° | 59.8° |
| C04 | C03 | C05 | H9 | 169.8° | 52.4° |
| C04 | C03 | C05 | H10 | 71.2° | 172.8° |
| C03 | C04 | C07 | H13 | 153.3° | 162.9° |
| C17 | C12 | O02 | H32 | 0.6° | 90.1° |
| C05 | C03 | C10 | H7 | 117.8° | 120.5° |
| C05 | C03 | C10 | C19 | 125.6° | 120.4° |
| C05 | C03 | C10 | C14 | 53.2° | 59.3° |
| C05 | C03 | C04 | H8 | 85.6° | 70.9° |
| C03 | C05 | H9 | H10 | 118.5° | 120.4° |
| C03 | C05 | C06 | H11 | 65.2° | 169.7° |
| C03 | C05 | C06 | H12 | 174.7° | 70.6° |
| O02 | C12 | C17 | H17 | 0.0° | 0.1° |
| C03 | C10 | C19 | C14 | 178.7° | 179.7° |
| C03 | C10 | C14 | H4 | 180.0° | 89.7° |
| C03 | C10 | C14 | H5 | 60.0° | 30.2° |
| C03 | C10 | C14 | H6 | 60.0° | 150.3° |
| C10 | C03 | C04 | H8 | 29.8° | 48.9° |
| C10 | C03 | C05 | H9 | 71.2° | 67.4° |
| C10 | C03 | C05 | H10 | 47.9° | 53.0° |
| C03 | C10 | C19 | H20 | 178.8° | 179.7° |
| C03 | C10 | C19 | H21 | 1.2° | 0.3° |
| C19 | C10 | C14 | H4 | 1.3° | 90.0° |
| C19 | C10 | C14 | H5 | 118.7° | 150.1° |
| C19 | C10 | C14 | H6 | 121.2° | 30.0° |
| C19 | C10 | C03 | H7 | 7.8° | 0.0° |
| C10 | C19 | H20 | H21 | 180.0° | 179.9° |
| C10 | C14 | H4 | H5 | 120.0° | 119.9° |
| C10 | C14 | H4 | H6 | 120.0° | 120.0° |
| C10 | C14 | H5 | H6 | 120.0° | 120.1° |
| C14 | C10 | C03 | H7 | 170.9° | 179.8° |
| C14 | C10 | C19 | H20 | 0.0° | 0.0° |
| C14 | C10 | C19 | H21 | 180.0° | 179.9° |
| H1 | C13 | H2 | H3 | 120.0° | 119.9° |
| H4 | C14 | H5 | H6 | 120.0° | 120.0° |
| H7 | C03 | C04 | H8 | 151.1° | 169.4° |
| H7 | C03 | C05 | H9 | 46.6° | 172.2° |
| H7 | C03 | C05 | H10 | 165.6° | 67.5° |
| H8 | C04 | C07 | H13 | 88.7° | 76.9° |
| H9 | C05 | C06 | H11 | 55.3° | 49.9° |
| H9 | C05 | C06 | H12 | 64.8° | 169.6° |
| H10 | C05 | C06 | H11 | 174.4° | 70.5° |
| H10 | C05 | C06 | H12 | 54.3° | 49.1° |
| H18 | C18 | C20 | H22 | 173.9° | 180.0° |
| H18 | C18 | C20 | H23 | 66.4° | 60.0° |
| H19 | C18 | C20 | H22 | 53.4° | 59.9° |
| H19 | C18 | C20 | H23 | 173.2° | 180.0° |
| H22 | C20 | C21 | H24 | 61.3° | 180.0° |
| H22 | C20 | C21 | H25 | 178.7° | 60.0° |
| H23 | C20 | C21 | H24 | 58.4° | 60.0° |
| H23 | C20 | C21 | H25 | 61.6° | 180.0° |
| H24 | C21 | C22 | H26 | 172.8° | 179.9° |
| H24 | C21 | C22 | H27 | 67.6° | 60.1° |
| H25 | C21 | C22 | H26 | 52.8° | 60.0° |
| H25 | C21 | C22 | H27 | 172.5° | 180.0° |
| H26 | C22 | C23 | H28 | 59.8° | 60.0° |
| H26 | C22 | C23 | H29 | 60.2° | 180.0° |
| H26 | C22 | C23 | H30 | 179.8° | 60.0° |
| H27 | C22 | C23 | H28 | 59.8° | 59.9° |
| H27 | C22 | C23 | H29 | 179.9° | 60.0° |
| H27 | C22 | C23 | H30 | 60.2° | 180.0° |
| H28 | C23 | H29 | H30 | 120.0° | 120.0° |
