7PT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C2 | sing | 1.51Å | 1.54Å | |
| C2 | C3 | doub | 1.31Å | 1.35Å | |
| C2 | C1 | sing | 1.51Å | 1.42Å | |
| C14 | C1 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.50Å | 1.42Å | |
| C1 | C8 | sing | 1.54Å | 1.56Å | |
| C5 | C12 | sing | 1.51Å | 1.55Å | |
| C5 | C4 | sing | 1.52Å | 1.55Å | |
| C5 | C6 | sing | 1.50Å | 1.42Å | |
| O3 | C12 | sing | 1.45Å | 1.47Å | |
| O3 | C11 | sing | 1.35Å | 1.38Å | |
| C4 | C8 | sing | 1.56Å | 1.52Å | |
| C4 | C9 | sing | 1.51Å | 1.56Å | |
| O4 | C13 | doub | 1.21Å | 1.25Å | |
| C11 | O2 | doub | 1.21Å | 1.23Å | |
| C11 | C9 | sing | 1.51Å | 1.39Å | |
| C8 | C7 | sing | 1.51Å | 1.44Å | |
| C6 | C13 | sing | 1.47Å | 1.37Å | |
| C6 | C7 | doub | 1.33Å | 1.37Å | |
| C13 | O5 | sing | 1.35Å | 1.25Å | |
| C9 | O1 | sing | 1.43Å | 1.44Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| O1 | C10 | sing | 1.43Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| O5 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C2 | C3 | 123.7° | 124.5° |
| C15 | C2 | C1 | 122.8° | 124.5° |
| C2 | C15 | H6 | 109.5° | 109.5° |
| C2 | C15 | H7 | 109.4° | 109.5° |
| C2 | C15 | H8 | 109.5° | 109.5° |
| C3 | C2 | C1 | 113.4° | 111.0° |
| C2 | C3 | C4 | 110.4° | 111.0° |
| C2 | C3 | H3 | 124.8° | 124.5° |
| C2 | C1 | C14 | 109.8° | 110.4° |
| C2 | C1 | C8 | 102.9° | 104.8° |
| C2 | C1 | H1 | 110.2° | 110.4° |
| C14 | C1 | C8 | 116.7° | 110.4° |
| C14 | C1 | H1 | 108.7° | 110.3° |
| C1 | C14 | H9 | 109.5° | 109.5° |
| C1 | C14 | H10 | 109.5° | 109.5° |
| C1 | C14 | H11 | 109.4° | 109.5° |
| C3 | C4 | C5 | 112.4° | 111.8° |
| C3 | C4 | C8 | 105.4° | 104.8° |
| C3 | C4 | C9 | 110.5° | 113.5° |
| C4 | C3 | H3 | 124.8° | 124.5° |
| C1 | C8 | C4 | 102.5° | 100.6° |
| C1 | C8 | C7 | 117.3° | 110.2° |
| C8 | C1 | H1 | 108.3° | 110.4° |
| C1 | C8 | H19 | 110.4° | 113.2° |
| C12 | C5 | C4 | 108.0° | 114.0° |
| C12 | C5 | C6 | 110.0° | 112.9° |
| C5 | C12 | O3 | 115.1° | 110.9° |
| C12 | C5 | H5 | 110.9° | 108.1° |
| C5 | C12 | H14 | 108.1° | 109.2° |
| C5 | C12 | H15 | 108.1° | 109.2° |
| C4 | C5 | C6 | 103.9° | 106.2° |
| C5 | C4 | C8 | 102.9° | 101.4° |
| C5 | C4 | C9 | 112.5° | 114.9° |
| C4 | C5 | H5 | 111.0° | 108.1° |
| C5 | C6 | C13 | 125.4° | 125.0° |
| C5 | C6 | C7 | 110.2° | 110.0° |
| C6 | C5 | H5 | 112.9° | 107.3° |
| C12 | O3 | C11 | 117.6° | 114.3° |
| O3 | C12 | H14 | 108.1° | 109.2° |
| O3 | C12 | H15 | 108.0° | 109.2° |
| O3 | C11 | O2 | 124.0° | 121.2° |
| O3 | C11 | C9 | 116.0° | 117.6° |
| C8 | C4 | C9 | 112.8° | 109.2° |
| C4 | C8 | C7 | 102.7° | 104.5° |
| C4 | C8 | H19 | 110.9° | 113.5° |
| C4 | C9 | C11 | 110.6° | 116.7° |
| C4 | C9 | O1 | 120.2° | 118.1° |
| C4 | C9 | C10 | 122.2° | 118.0° |
| O4 | C13 | C6 | 122.7° | 120.0° |
| O4 | C13 | O5 | 115.2° | 120.0° |
| O2 | C11 | C9 | 119.8° | 121.2° |
| C11 | C9 | O1 | 115.7° | 116.8° |
| C11 | C9 | C10 | 119.3° | 116.8° |
| C8 | C7 | C6 | 112.3° | 111.1° |
| C8 | C7 | H12 | 123.8° | 124.5° |
| C7 | C8 | H19 | 112.3° | 113.8° |
| C13 | C6 | C7 | 124.3° | 125.0° |
| C6 | C13 | O5 | 122.1° | 120.0° |
| C6 | C7 | H12 | 123.9° | 124.4° |
| C13 | O5 | H20 | 109.5° | 117.0° |
| O1 | C9 | C10 | 60.5° | 57.5° |
| C9 | O1 | C10 | 62.1° | 64.8° |
| C9 | C10 | O1 | 57.4° | 57.7° |
| C9 | C10 | H16 | 120.4° | 117.8° |
| C9 | C10 | H17 | 120.4° | 117.8° |
| O1 | C10 | H16 | 120.4° | 117.7° |
| O1 | C10 | H17 | 120.4° | 117.8° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H6 | C15 | H8 | 109.4° | 109.4° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.4° | 109.5° |
| H9 | C14 | H11 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.4° |
| H14 | C12 | H15 | 109.4° | 109.2° |
| H16 | C10 | H17 | 109.4° | 115.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C2 | C3 | C1 | 176.9° | 180.0° |
| C15 | C2 | C1 | C14 | 70.4° | 78.5° |
| C15 | C2 | C3 | C4 | 179.3° | 179.8° |
| C15 | C2 | C1 | C8 | 164.6° | 162.6° |
| C15 | C2 | C1 | H1 | 49.3° | 43.7° |
| C15 | C2 | C3 | H3 | 0.7° | 0.2° |
| C2 | C15 | H6 | H7 | 120.0° | 120.0° |
| C2 | C15 | H6 | H8 | 120.0° | 120.0° |
| C2 | C15 | H7 | H8 | 120.0° | 120.0° |
| C3 | C2 | C1 | C14 | 112.6° | 101.4° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | C8 | 12.3° | 17.5° |
| C2 | C3 | C4 | C5 | 94.8° | 91.4° |
| C2 | C3 | C4 | C8 | 16.6° | 17.6° |
| C2 | C3 | C4 | C9 | 138.7° | 136.7° |
| C3 | C2 | C1 | H1 | 127.6° | 136.3° |
| C3 | C2 | C15 | H6 | 180.0° | 0.0° |
| C3 | C2 | C15 | H7 | 60.0° | 120.0° |
| C3 | C2 | C15 | H8 | 60.0° | 120.0° |
| C2 | C1 | C14 | C8 | 116.6° | 115.4° |
| C2 | C1 | C14 | H1 | 120.7° | 122.3° |
| C1 | C2 | C3 | C4 | 2.4° | 0.2° |
| C2 | C1 | C8 | H1 | 116.7° | 118.8° |
| C2 | C1 | C8 | C4 | 20.8° | 26.0° |
| C2 | C1 | C8 | C7 | 132.3° | 135.9° |
| C1 | C2 | C3 | H3 | 177.6° | 179.8° |
| C1 | C2 | C15 | H6 | 3.4° | 180.0° |
| C1 | C2 | C15 | H7 | 116.6° | 60.0° |
| C1 | C2 | C15 | H8 | 123.4° | 60.0° |
| C2 | C1 | C14 | H9 | 180.0° | 175.5° |
| C2 | C1 | C14 | H10 | 60.0° | 64.6° |
| C2 | C1 | C14 | H11 | 60.0° | 55.4° |
| C2 | C1 | C8 | H19 | 97.4° | 95.4° |
| C14 | C1 | C8 | H1 | 122.9° | 122.3° |
| C14 | C1 | C8 | C4 | 99.6° | 92.9° |
| C14 | C1 | C8 | C7 | 11.9° | 17.0° |
| C1 | C14 | H9 | H10 | 120.0° | 120.0° |
| C1 | C14 | H9 | H11 | 120.0° | 120.1° |
| C1 | C14 | H10 | H11 | 120.0° | 120.0° |
| C14 | C1 | C8 | H19 | 142.2° | 145.6° |
| C3 | C4 | C8 | C1 | 22.6° | 26.2° |
| C3 | C4 | C5 | C12 | 103.9° | 99.1° |
| C3 | C4 | C5 | C8 | 112.9° | 111.2° |
| C3 | C4 | C5 | C9 | 125.4° | 131.2° |
| C3 | C4 | C5 | C6 | 139.4° | 136.0° |
| C3 | C4 | C8 | C9 | 120.6° | 121.9° |
| C3 | C4 | C9 | C11 | 65.1° | 109.3° |
| C3 | C4 | C8 | C7 | 144.6° | 140.5° |
| C3 | C4 | C9 | O1 | 74.0° | 37.7° |
| C3 | C4 | C9 | C10 | 146.1° | 103.8° |
| C3 | C4 | C5 | H5 | 17.8° | 21.2° |
| C3 | C4 | C8 | H19 | 95.3° | 95.0° |
| C1 | C8 | C4 | C5 | 95.4° | 90.2° |
| C1 | C8 | C4 | C7 | 122.0° | 114.2° |
| C1 | C8 | C4 | H19 | 117.9° | 121.2° |
| C1 | C8 | C4 | C9 | 143.2° | 148.2° |
| C1 | C8 | C7 | H19 | 129.4° | 128.4° |
| C1 | C8 | C7 | C6 | 92.9° | 91.9° |
| C8 | C1 | C14 | H9 | 63.4° | 60.1° |
| C8 | C1 | C14 | H10 | 176.6° | 180.0° |
| C8 | C1 | C14 | H11 | 56.6° | 60.0° |
| C1 | C8 | C7 | H12 | 87.1° | 88.2° |
| C12 | C5 | C4 | C6 | 116.7° | 124.9° |
| C12 | C5 | C4 | H5 | 121.7° | 120.2° |
| C12 | C5 | C6 | H5 | 124.4° | 119.0° |
| C5 | C12 | O3 | H14 | 120.9° | 120.3° |
| C5 | C12 | O3 | H15 | 120.9° | 120.4° |
| C5 | C12 | O3 | C11 | 50.8° | 59.9° |
| C12 | C5 | C4 | C8 | 143.2° | 149.7° |
| C12 | C5 | C4 | C9 | 21.6° | 32.1° |
| C12 | C5 | C6 | C13 | 47.2° | 37.3° |
| C12 | C5 | C6 | C7 | 131.7° | 142.7° |
| C5 | C12 | H14 | H15 | 117.5° | 119.3° |
| C4 | C5 | C6 | H5 | 120.3° | 115.4° |
| C4 | C5 | C12 | O3 | 29.6° | 50.1° |
| C5 | C4 | C8 | C9 | 121.4° | 121.7° |
| C5 | C4 | C9 | C11 | 61.4° | 21.1° |
| C5 | C4 | C8 | C7 | 26.7° | 24.1° |
| C4 | C5 | C6 | C13 | 162.5° | 162.9° |
| C4 | C5 | C6 | C7 | 16.4° | 17.2° |
| C5 | C4 | C9 | O1 | 159.5° | 168.1° |
| C5 | C4 | C9 | C10 | 87.4° | 125.9° |
| C5 | C4 | C3 | H3 | 85.2° | 88.5° |
| C4 | C5 | C12 | H14 | 91.2° | 170.5° |
| C4 | C5 | C12 | H15 | 150.5° | 70.3° |
| C5 | C4 | C8 | H19 | 146.8° | 148.6° |
| C6 | C5 | C12 | O3 | 142.3° | 71.1° |
| C6 | C5 | C4 | C8 | 26.5° | 24.8° |
| C6 | C5 | C4 | C9 | 95.2° | 92.8° |
| C5 | C6 | C13 | O4 | 5.3° | 180.0° |
| C5 | C6 | C7 | C8 | 1.2° | 0.8° |
| C5 | C6 | C13 | C7 | 178.8° | 179.9° |
| C5 | C6 | C13 | O5 | 176.7° | 0.0° |
| C5 | C6 | C7 | H12 | 178.8° | 179.3° |
| C6 | C5 | C12 | H14 | 21.5° | 49.2° |
| C6 | C5 | C12 | H15 | 96.8° | 168.5° |
| C12 | O3 | C11 | O2 | 174.7° | 130.0° |
| C12 | O3 | C11 | C9 | 10.0° | 50.0° |
| O3 | C12 | C5 | H5 | 92.1° | 170.3° |
| O3 | C12 | H14 | H15 | 117.4° | 119.3° |
| O3 | C11 | C9 | C4 | 44.3° | 30.2° |
| O3 | C11 | O2 | C9 | 175.1° | 180.0° |
| O3 | C11 | C9 | O1 | 174.6° | 177.6° |
| O3 | C11 | C9 | C10 | 105.5° | 117.2° |
| C11 | O3 | C12 | H14 | 70.0° | 179.7° |
| C11 | O3 | C12 | H15 | 171.7° | 60.4° |
| C8 | C4 | C9 | C11 | 177.2° | 134.2° |
| C4 | C8 | C7 | H19 | 119.2° | 124.4° |
| C4 | C8 | C7 | C6 | 18.4° | 15.3° |
| C8 | C4 | C9 | O1 | 43.7° | 78.8° |
| C8 | C4 | C9 | C10 | 28.5° | 12.8° |
| C4 | C8 | C1 | H1 | 137.5° | 144.8° |
| C8 | C4 | C3 | H3 | 163.4° | 162.4° |
| C8 | C4 | C5 | H5 | 95.0° | 90.0° |
| C4 | C8 | C7 | H12 | 161.6° | 164.5° |
| C4 | C9 | C11 | O2 | 131.2° | 149.8° |
| C4 | C9 | C11 | O1 | 141.1° | 147.4° |
| C4 | C9 | C11 | C10 | 149.8° | 147.4° |
| C9 | C4 | C8 | C7 | 94.8° | 97.6° |
| C4 | C9 | O1 | C10 | 112.3° | 106.9° |
| C9 | C4 | C3 | H3 | 41.3° | 43.3° |
| C9 | C4 | C5 | H5 | 143.3° | 152.3° |
| C4 | C9 | C10 | H16 | 0.3° | 146.2° |
| C4 | C9 | C10 | H17 | 142.2° | 0.2° |
| C9 | C4 | C8 | H19 | 25.3° | 26.9° |
| O4 | C13 | C6 | O5 | 177.9° | 180.0° |
| O4 | C13 | C6 | C7 | 175.9° | 0.1° |
| O4 | C13 | O5 | H20 | 0.0° | 0.0° |
| O2 | C11 | C9 | O1 | 9.9° | 2.3° |
| O2 | C11 | C9 | C10 | 79.0° | 62.9° |
| C11 | C9 | O1 | C10 | 110.6° | 106.1° |
| C11 | C9 | C10 | H16 | 146.5° | 0.8° |
| C11 | C9 | C10 | H17 | 4.0° | 147.1° |
| C8 | C7 | C6 | C13 | 179.8° | 179.3° |
| C8 | C7 | C6 | H12 | 180.0° | 179.9° |
| C7 | C8 | C1 | H1 | 111.0° | 105.3° |
| C13 | C6 | C5 | H5 | 77.2° | 81.7° |
| C13 | C6 | C7 | H12 | 0.2° | 0.6° |
| C6 | C13 | O5 | H20 | 178.1° | 180.0° |
| C7 | C6 | C13 | O5 | 2.1° | 179.9° |
| C7 | C6 | C5 | H5 | 103.9° | 98.3° |
| C6 | C7 | C8 | H19 | 137.6° | 139.7° |
| O1 | C9 | C10 | H16 | 108.8° | 106.8° |
| O1 | C9 | C10 | H17 | 108.8° | 106.8° |
| C9 | C10 | H16 | H17 | 146.1° | 147.0° |
| O1 | C10 | H16 | H17 | 146.1° | 146.9° |
| H1 | C1 | C14 | H9 | 59.3° | 62.2° |
| H1 | C1 | C14 | H10 | 60.7° | 57.7° |
| H1 | C1 | C14 | H11 | 179.3° | 177.7° |
| H1 | C1 | C8 | H19 | 19.3° | 23.4° |
| H5 | C5 | C12 | H14 | 147.0° | 69.3° |
| H5 | C5 | C12 | H15 | 28.7° | 49.9° |
| H6 | C15 | H7 | H8 | 120.0° | 120.0° |
| H9 | C14 | H10 | H11 | 120.0° | 120.0° |
| H12 | C7 | C8 | H19 | 42.4° | 40.2° |
