ESE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.54Å | 1.54Å | |
| C14 | C15 | sing | 1.54Å | 1.53Å | |
| C13 | C09 | sing | 1.56Å | 1.55Å | |
| C15 | O02 | sing | 1.43Å | 1.40Å | |
| C15 | C10 | sing | 1.53Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.55Å | |
| C09 | C10 | sing | 1.54Å | 1.55Å | |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C11 | C10 | sing | 1.51Å | 1.54Å | |
| C12 | C07 | sing | 1.53Å | 1.53Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C10 | C16 | sing | 1.53Å | 1.55Å | |
| C06 | C01 | doub | 1.38Å | 1.35Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.35Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.35Å | Aromatic |
| C07 | C05 | sing | 1.51Å | 1.53Å | |
| C05 | C04 | doub | 1.38Å | 1.34Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.36Å | |
| C02 | C03 | doub | 1.39Å | 1.34Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.34Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| O01 | H21 | sing | 0.97Å | 0.95Å | |
| O02 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 105.3° | 106.5° |
| C14 | C13 | C09 | 106.1° | 103.9° |
| C14 | C13 | H13 | 110.3° | 110.5° |
| C14 | C13 | H14 | 110.3° | 110.6° |
| C13 | C14 | H15 | 110.5° | 110.1° |
| C13 | C14 | H16 | 110.5° | 110.1° |
| C14 | C15 | O02 | 111.4° | 110.2° |
| C14 | C15 | C10 | 105.5° | 105.9° |
| C15 | C14 | H15 | 110.5° | 110.0° |
| C15 | C14 | H16 | 110.5° | 110.0° |
| C14 | C15 | H17 | 108.6° | 110.2° |
| C13 | C09 | C08 | 109.3° | 106.6° |
| C13 | C09 | C10 | 104.4° | 101.6° |
| C13 | C09 | H8 | 108.9° | 113.0° |
| C09 | C13 | H13 | 110.3° | 110.6° |
| C09 | C13 | H14 | 110.3° | 110.5° |
| O02 | C15 | C10 | 112.1° | 110.1° |
| O02 | C15 | H17 | 110.4° | 110.1° |
| C15 | O02 | H22 | 109.5° | 114.0° |
| C15 | C10 | C09 | 100.6° | 104.9° |
| C15 | C10 | C11 | 113.3° | 111.8° |
| C15 | C10 | C16 | 109.5° | 108.9° |
| C10 | C15 | H17 | 108.6° | 110.2° |
| C08 | C09 | C10 | 116.2° | 110.6° |
| C09 | C08 | C07 | 113.4° | 110.8° |
| C09 | C08 | H6 | 108.5° | 109.2° |
| C09 | C08 | H7 | 108.5° | 109.2° |
| C08 | C09 | H8 | 108.9° | 112.2° |
| C09 | C10 | C11 | 114.5° | 113.2° |
| C09 | C10 | C16 | 110.5° | 108.9° |
| C10 | C09 | H8 | 108.8° | 112.2° |
| C12 | C11 | C10 | 116.5° | 112.4° |
| C11 | C12 | C07 | 110.5° | 108.7° |
| C12 | C11 | H9 | 107.7° | 109.1° |
| C12 | C11 | H10 | 107.7° | 109.1° |
| C11 | C12 | H11 | 109.2° | 109.7° |
| C11 | C12 | H12 | 109.2° | 109.7° |
| C11 | C10 | C16 | 108.3° | 109.0° |
| C10 | C11 | H9 | 107.7° | 107.6° |
| C10 | C11 | H10 | 107.7° | 109.6° |
| C12 | C07 | C08 | 109.7° | 108.8° |
| C12 | C07 | C05 | 112.1° | 109.6° |
| C12 | C07 | H5 | 107.0° | 109.6° |
| C07 | C12 | H11 | 109.3° | 108.5° |
| C07 | C12 | H12 | 109.2° | 110.5° |
| C08 | C07 | C05 | 113.7° | 109.6° |
| C08 | C07 | H5 | 107.0° | 109.6° |
| C07 | C08 | H6 | 108.5° | 109.2° |
| C07 | C08 | H7 | 108.4° | 109.2° |
| C10 | C16 | H18 | 109.5° | 109.5° |
| C10 | C16 | H19 | 109.5° | 109.5° |
| C10 | C16 | H20 | 109.4° | 109.5° |
| C01 | C06 | C05 | 121.1° | 120.1° |
| C06 | C01 | C02 | 121.4° | 119.9° |
| C06 | C01 | H1 | 119.3° | 120.1° |
| C01 | C06 | H4 | 119.4° | 120.0° |
| C06 | C05 | C07 | 122.7° | 119.9° |
| C06 | C05 | C04 | 117.3° | 120.1° |
| C05 | C06 | H4 | 119.4° | 120.0° |
| C01 | C02 | O01 | 122.2° | 120.0° |
| C01 | C02 | C03 | 117.3° | 119.9° |
| C02 | C01 | H1 | 119.3° | 120.0° |
| C07 | C05 | C04 | 120.0° | 119.9° |
| C05 | C07 | H5 | 107.1° | 109.6° |
| C05 | C04 | C03 | 121.5° | 120.0° |
| C05 | C04 | H3 | 119.3° | 120.0° |
| O01 | C02 | C03 | 120.5° | 120.0° |
| C02 | O01 | H21 | 109.5° | 114.0° |
| C02 | C03 | C04 | 121.4° | 120.0° |
| C02 | C03 | H2 | 119.3° | 120.0° |
| C04 | C03 | H2 | 119.3° | 120.0° |
| C03 | C04 | H3 | 119.3° | 119.9° |
| H6 | C08 | H7 | 109.5° | 109.2° |
| H9 | C11 | H10 | 109.5° | 109.1° |
| H11 | C12 | H12 | 109.5° | 109.7° |
| H13 | C13 | H14 | 109.5° | 110.6° |
| H15 | C14 | H16 | 109.5° | 110.1° |
| H18 | C16 | H19 | 109.5° | 109.5° |
| H18 | C16 | H20 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H15 | 119.3° | 119.3° |
| C13 | C14 | C15 | H16 | 119.3° | 119.3° |
| C14 | C13 | C09 | H13 | 119.5° | 118.6° |
| C14 | C13 | C09 | H14 | 119.5° | 118.7° |
| C13 | C14 | C15 | O02 | 94.3° | 119.4° |
| C13 | C14 | C15 | C10 | 27.6° | 0.4° |
| C14 | C13 | C09 | C08 | 148.5° | 76.6° |
| C14 | C13 | C09 | C10 | 23.5° | 39.3° |
| C14 | C13 | C09 | H8 | 92.6° | 159.8° |
| C14 | C13 | H13 | H14 | 121.6° | 122.8° |
| C13 | C14 | H15 | H16 | 121.9° | 121.5° |
| C13 | C14 | C15 | H17 | 143.9° | 118.9° |
| C15 | C14 | C13 | C09 | 2.1° | 24.3° |
| C14 | C15 | O02 | C10 | 118.0° | 116.5° |
| C14 | C15 | O02 | H17 | 120.7° | 121.8° |
| C14 | C15 | C10 | H17 | 116.3° | 119.2° |
| C14 | C15 | C10 | C09 | 41.5° | 25.3° |
| C14 | C15 | C10 | C11 | 81.2° | 148.3° |
| C14 | C15 | C10 | C16 | 157.8° | 91.2° |
| C15 | C14 | C13 | H13 | 121.6° | 94.3° |
| C15 | C14 | C13 | H14 | 117.3° | 142.9° |
| C15 | C14 | H15 | H16 | 122.0° | 121.4° |
| C14 | C15 | O02 | H22 | 180.0° | 61.5° |
| C13 | C09 | C10 | C15 | 39.5° | 39.9° |
| C13 | C09 | C08 | C10 | 117.8° | 109.7° |
| C13 | C09 | C08 | H8 | 118.9° | 124.2° |
| C13 | C09 | C10 | H8 | 116.2° | 121.0° |
| C13 | C09 | C10 | C11 | 82.3° | 162.1° |
| C13 | C09 | C08 | C07 | 116.3° | 164.2° |
| C13 | C09 | C10 | C16 | 155.1° | 76.5° |
| C13 | C09 | C08 | H6 | 4.3° | 75.5° |
| C13 | C09 | C08 | H7 | 123.1° | 43.9° |
| C09 | C13 | H13 | H14 | 121.5° | 122.7° |
| C09 | C13 | C14 | H15 | 121.5° | 143.5° |
| C09 | C13 | C14 | H16 | 117.2° | 94.9° |
| O02 | C15 | C10 | H17 | 122.2° | 121.7° |
| O02 | C15 | C10 | C09 | 79.9° | 144.4° |
| O02 | C15 | C10 | C11 | 157.4° | 92.6° |
| O02 | C15 | C10 | C16 | 36.4° | 27.9° |
| O02 | C15 | C14 | H15 | 25.0° | 0.2° |
| O02 | C15 | C14 | H16 | 146.4° | 121.3° |
| C15 | C10 | C09 | C08 | 160.0° | 72.9° |
| C15 | C10 | C09 | C11 | 121.8° | 122.2° |
| C15 | C10 | C09 | C16 | 115.6° | 116.5° |
| C15 | C10 | C11 | C12 | 137.2° | 66.3° |
| C15 | C10 | C11 | C16 | 121.6° | 120.5° |
| C15 | C10 | C09 | H8 | 76.7° | 161.0° |
| C15 | C10 | C11 | H9 | 16.2° | 173.6° |
| C15 | C10 | C11 | H10 | 101.7° | 55.2° |
| C10 | C15 | C14 | H15 | 146.9° | 118.9° |
| C10 | C15 | C14 | H16 | 91.8° | 119.7° |
| C15 | C10 | C16 | H18 | 180.0° | 53.9° |
| C15 | C10 | C16 | H19 | 60.0° | 66.1° |
| C15 | C10 | C16 | H20 | 60.0° | 173.9° |
| C10 | C15 | O02 | H22 | 62.0° | 178.0° |
| C08 | C09 | C10 | H8 | 123.3° | 126.1° |
| C08 | C09 | C10 | C11 | 38.2° | 49.2° |
| C09 | C08 | C07 | C12 | 50.0° | 62.0° |
| C09 | C08 | C07 | H6 | 120.6° | 120.3° |
| C09 | C08 | C07 | H7 | 120.6° | 120.4° |
| C08 | C09 | C10 | C16 | 84.4° | 170.6° |
| C09 | C08 | C07 | C05 | 176.3° | 178.2° |
| C09 | C08 | C07 | H5 | 65.7° | 57.8° |
| C09 | C08 | H6 | H7 | 118.2° | 119.4° |
| C08 | C09 | C13 | H13 | 29.0° | 164.9° |
| C08 | C09 | C13 | H14 | 92.0° | 42.1° |
| C09 | C10 | C11 | C12 | 22.7° | 51.9° |
| C09 | C10 | C11 | C16 | 123.8° | 121.3° |
| C10 | C09 | C08 | C07 | 1.5° | 54.5° |
| C10 | C09 | C08 | H6 | 122.1° | 174.8° |
| C10 | C09 | C08 | H7 | 119.1° | 65.8° |
| C09 | C10 | C11 | H9 | 98.4° | 68.2° |
| C09 | C10 | C11 | H10 | 143.7° | 173.4° |
| C10 | C09 | C13 | H13 | 96.0° | 79.3° |
| C10 | C09 | C13 | H14 | 143.0° | 158.0° |
| C09 | C10 | C15 | H17 | 157.8° | 93.9° |
| C09 | C10 | C16 | H18 | 70.1° | 60.0° |
| C09 | C10 | C16 | H19 | 49.9° | 180.0° |
| C09 | C10 | C16 | H20 | 169.9° | 60.0° |
| C12 | C11 | C10 | H9 | 121.0° | 120.1° |
| C12 | C11 | C10 | H10 | 121.0° | 121.5° |
| C11 | C12 | C07 | H11 | 120.1° | 119.2° |
| C11 | C12 | C07 | H12 | 120.1° | 120.5° |
| C11 | C12 | C07 | C08 | 65.4° | 62.5° |
| C12 | C11 | C10 | C16 | 101.1° | 173.2° |
| C11 | C12 | C07 | C05 | 167.4° | 177.6° |
| C11 | C12 | C07 | H5 | 50.3° | 57.3° |
| C12 | C11 | H9 | H10 | 116.8° | 119.1° |
| C11 | C12 | H11 | H12 | 119.5° | 120.6° |
| C10 | C11 | C12 | C07 | 27.8° | 57.9° |
| C11 | C10 | C09 | H8 | 161.5° | 76.9° |
| C10 | C11 | H9 | H10 | 116.8° | 118.8° |
| C10 | C11 | C12 | H11 | 148.0° | 60.6° |
| C10 | C11 | C12 | H12 | 92.3° | 178.9° |
| C11 | C10 | C15 | H17 | 35.1° | 29.1° |
| C11 | C10 | C16 | H18 | 56.0° | 176.1° |
| C11 | C10 | C16 | H19 | 176.1° | 56.1° |
| C11 | C10 | C16 | H20 | 64.0° | 63.8° |
| C12 | C07 | C08 | C05 | 126.3° | 119.9° |
| C12 | C07 | C08 | H5 | 115.7° | 119.8° |
| C12 | C07 | C05 | C06 | 46.9° | 60.0° |
| C12 | C07 | C05 | H5 | 117.0° | 120.3° |
| C12 | C07 | C05 | C04 | 132.4° | 120.3° |
| C12 | C07 | C08 | H6 | 70.6° | 177.8° |
| C12 | C07 | C08 | H7 | 170.6° | 58.4° |
| C07 | C12 | C11 | H9 | 148.8° | 61.3° |
| C07 | C12 | C11 | H10 | 93.2° | 179.6° |
| C07 | C12 | H11 | H12 | 119.6° | 120.8° |
| C08 | C07 | C05 | C06 | 78.2° | 59.4° |
| C08 | C07 | C05 | H5 | 117.9° | 120.4° |
| C08 | C07 | C05 | C04 | 102.5° | 120.4° |
| C07 | C08 | H6 | H7 | 118.1° | 119.3° |
| C07 | C08 | C09 | H8 | 124.8° | 71.6° |
| C08 | C07 | C12 | H11 | 174.5° | 56.7° |
| C08 | C07 | C12 | H12 | 54.7° | 177.0° |
| C16 | C10 | C09 | H8 | 38.9° | 44.5° |
| C16 | C10 | C11 | H9 | 137.9° | 53.1° |
| C16 | C10 | C11 | H10 | 19.9° | 65.3° |
| C16 | C10 | C15 | H17 | 85.8° | 149.6° |
| C10 | C16 | H18 | H19 | 120.0° | 120.0° |
| C10 | C16 | H18 | H20 | 120.0° | 120.0° |
| C10 | C16 | H19 | H20 | 120.0° | 120.0° |
| C01 | C06 | C05 | H4 | 180.0° | 179.4° |
| C06 | C01 | C02 | H1 | 180.0° | 179.7° |
| C01 | C06 | C05 | C07 | 179.6° | 179.7° |
| C01 | C06 | C05 | C04 | 0.3° | 0.6° |
| C06 | C01 | C02 | O01 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.1° | 0.3° |
| C05 | C06 | C01 | C02 | 0.1° | 0.6° |
| C06 | C05 | C07 | C04 | 179.3° | 179.7° |
| C06 | C05 | C04 | C03 | 0.2° | 0.3° |
| C05 | C06 | C01 | H1 | 179.9° | 179.7° |
| C06 | C05 | C04 | H3 | 179.8° | 179.6° |
| C06 | C05 | C07 | H5 | 163.9° | 179.7° |
| C01 | C02 | O01 | C03 | 179.8° | 179.9° |
| C01 | C02 | C03 | C04 | 0.2° | 0.0° |
| C01 | C02 | C03 | H2 | 179.8° | 180.0° |
| C02 | C01 | C06 | H4 | 179.9° | 180.0° |
| C01 | C02 | O01 | H21 | 180.0° | 90.0° |
| C07 | C05 | C04 | C03 | 179.5° | 180.0° |
| C07 | C05 | C04 | H3 | 0.5° | 0.1° |
| C07 | C05 | C06 | H4 | 0.4° | 0.3° |
| C05 | C07 | C08 | H6 | 55.7° | 57.9° |
| C05 | C07 | C08 | H7 | 63.1° | 61.4° |
| C05 | C07 | C12 | H11 | 47.2° | 63.1° |
| C05 | C07 | C12 | H12 | 72.5° | 57.2° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C05 | C04 | C03 | H3 | 180.0° | 179.9° |
| C05 | C04 | C03 | H2 | 180.0° | 180.0° |
| C04 | C05 | C06 | H4 | 179.7° | 180.0° |
| C04 | C05 | C07 | H5 | 15.4° | 0.0° |
| O01 | C02 | C03 | C04 | 180.0° | 180.0° |
| O01 | C02 | C01 | H1 | 0.0° | 0.1° |
| O01 | C02 | C03 | H2 | 0.0° | 0.1° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C03 | C02 | C01 | H1 | 179.8° | 180.0° |
| C02 | C03 | C04 | H3 | 180.0° | 179.9° |
| C03 | C02 | O01 | H21 | 0.1° | 90.1° |
| H1 | C01 | C06 | H4 | 0.1° | 0.3° |
| H2 | C03 | C04 | H3 | 0.0° | 0.1° |
| H5 | C07 | C08 | H6 | 173.7° | 62.5° |
| H5 | C07 | C08 | H7 | 54.9° | 178.2° |
| H5 | C07 | C12 | H11 | 69.8° | 176.5° |
| H5 | C07 | C12 | H12 | 170.4° | 63.2° |
| H6 | C08 | C09 | H8 | 114.6° | 48.7° |
| H7 | C08 | C09 | H8 | 4.2° | 168.1° |
| H8 | C09 | C13 | H13 | 147.9° | 41.2° |
| H8 | C09 | C13 | H14 | 26.9° | 81.5° |
| H9 | C11 | C12 | H11 | 91.0° | 179.8° |
| H9 | C11 | C12 | H12 | 28.7° | 59.7° |
| H10 | C11 | C12 | H11 | 27.0° | 61.2° |
| H10 | C11 | C12 | H12 | 146.7° | 59.4° |
| H13 | C13 | C14 | H15 | 119.1° | 24.9° |
| H13 | C13 | C14 | H16 | 2.3° | 146.5° |
| H14 | C13 | C14 | H15 | 2.0° | 97.9° |
| H14 | C13 | C14 | H16 | 123.3° | 23.7° |
| H15 | C14 | C15 | H17 | 96.7° | 121.9° |
| H16 | C14 | C15 | H17 | 24.6° | 0.4° |
| H17 | C15 | O02 | H22 | 59.2° | 60.3° |
| H18 | C16 | H19 | H20 | 120.0° | 120.0° |
