9ET
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.47Å | Aromatic |
| C17 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C25 | doub | 1.40Å | 1.33Å | Aromatic |
| C20 | O21 | sing | 1.36Å | 1.38Å | |
| C20 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | O12 | sing | 1.36Å | 1.48Å | |
| C11 | C10 | doub | 1.40Å | 1.35Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.49Å | |
| C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | N24 | sing | 1.38Å | 1.33Å | Aromatic |
| C25 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C25 | N24 | sing | 1.38Å | 1.36Å | Aromatic |
| O12 | C06 | sing | 1.43Å | 1.50Å | |
| C10 | C09 | sing | 1.48Å | 1.42Å | |
| C06 | C08 | sing | 1.51Å | 1.49Å | |
| C06 | C05 | sing | 1.53Å | 1.55Å | |
| C08 | C09 | doub | 1.33Å | 1.41Å | |
| C05 | O04 | sing | 1.45Å | 1.40Å | |
| O04 | C02 | sing | 1.34Å | 1.40Å | |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| C02 | O03 | doub | 1.21Å | 1.15Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N24 | H20 | sing | 0.97Å | 1.00Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C15 | 120.8° | 119.9° |
| C14 | C13 | C11 | 120.8° | 119.9° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| C13 | C14 | H16 | 109.4° | 109.5° |
| C13 | C14 | H17 | 109.5° | 109.5° |
| C19 | C18 | C17 | 117.1° | 119.9° |
| C18 | C19 | C20 | 119.9° | 120.2° |
| C19 | C18 | H18 | 121.5° | 120.1° |
| C18 | C19 | H19 | 120.0° | 119.9° |
| C18 | C17 | C16 | 133.1° | 133.4° |
| C18 | C17 | C23 | 121.4° | 120.1° |
| C17 | C18 | H18 | 121.4° | 120.0° |
| C13 | C15 | C16 | 121.3° | 120.4° |
| C15 | C13 | C11 | 118.4° | 120.2° |
| C13 | C15 | H1 | 119.4° | 119.8° |
| C15 | C16 | C17 | 136.7° | 133.3° |
| C15 | C16 | C25 | 119.6° | 120.2° |
| C16 | C15 | H1 | 119.3° | 119.8° |
| C19 | C20 | O21 | 120.1° | 119.8° |
| C19 | C20 | C22 | 123.7° | 120.5° |
| C20 | C19 | H19 | 120.1° | 119.9° |
| C13 | C11 | O12 | 121.1° | 121.0° |
| C13 | C11 | C10 | 117.9° | 120.2° |
| C16 | C17 | C23 | 105.5° | 106.5° |
| C17 | C16 | C25 | 103.6° | 106.4° |
| C17 | C23 | C22 | 121.1° | 119.4° |
| C17 | C23 | N24 | 110.2° | 108.3° |
| C16 | C25 | C10 | 118.1° | 119.0° |
| C16 | C25 | N24 | 114.2° | 108.4° |
| O21 | C20 | C22 | 116.2° | 119.7° |
| C20 | O21 | H21 | 109.5° | 114.0° |
| C20 | C22 | C23 | 116.8° | 120.0° |
| C20 | C22 | H2 | 121.6° | 120.0° |
| O12 | C11 | C10 | 121.0° | 118.8° |
| C11 | O12 | C06 | 112.4° | 117.5° |
| C11 | C10 | C25 | 124.5° | 120.1° |
| C11 | C10 | C09 | 121.5° | 118.6° |
| C07 | C06 | O12 | 112.2° | 109.2° |
| C07 | C06 | C08 | 99.3° | 109.2° |
| C07 | C06 | C05 | 111.9° | 109.2° |
| C06 | C07 | H8 | 109.5° | 109.5° |
| C06 | C07 | H9 | 109.4° | 109.5° |
| C06 | C07 | H10 | 109.5° | 109.5° |
| C22 | C23 | N24 | 128.6° | 132.3° |
| C23 | C22 | H2 | 121.6° | 120.0° |
| C23 | N24 | C25 | 106.5° | 110.3° |
| C23 | N24 | H20 | 126.8° | 124.8° |
| C10 | C25 | N24 | 127.7° | 132.6° |
| C25 | C10 | C09 | 113.9° | 121.3° |
| C25 | N24 | H20 | 126.8° | 124.8° |
| O12 | C06 | C08 | 116.2° | 110.7° |
| O12 | C06 | C05 | 113.6° | 109.2° |
| C10 | C09 | C08 | 109.6° | 118.4° |
| C10 | C09 | H13 | 125.2° | 120.9° |
| C08 | C06 | C05 | 102.6° | 109.2° |
| C06 | C08 | C09 | 112.4° | 120.1° |
| C06 | C08 | H11 | 123.8° | 119.9° |
| C06 | C05 | O04 | 111.3° | 109.5° |
| C06 | C05 | H6 | 109.0° | 109.5° |
| C06 | C05 | H7 | 109.0° | 109.4° |
| C09 | C08 | H11 | 123.8° | 120.0° |
| C08 | C09 | H13 | 125.2° | 120.8° |
| C05 | O04 | C02 | 121.0° | 117.0° |
| O04 | C05 | H6 | 109.0° | 109.5° |
| O04 | C05 | H7 | 109.0° | 109.5° |
| O04 | C02 | C01 | 124.7° | 120.0° |
| O04 | C02 | O03 | 119.1° | 120.0° |
| C01 | C02 | O03 | 116.2° | 120.0° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.4° | 109.5° |
| C02 | C01 | H5 | 109.4° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H3 | C01 | H5 | 109.5° | 109.4° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H6 | C05 | H7 | 109.5° | 109.5° |
| H8 | C07 | H9 | 109.5° | 109.5° |
| H8 | C07 | H10 | 109.5° | 109.5° |
| H9 | C07 | H10 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H17 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C15 | C11 | 179.4° | 180.0° |
| C14 | C13 | C15 | C16 | 179.4° | 179.7° |
| C14 | C13 | C11 | O12 | 0.3° | 1.1° |
| C14 | C13 | C11 | C10 | 179.5° | 179.7° |
| C14 | C13 | C15 | H1 | 0.6° | 0.3° |
| C13 | C14 | H15 | H16 | 120.0° | 120.0° |
| C13 | C14 | H15 | H17 | 120.0° | 120.0° |
| C13 | C14 | H16 | H17 | 120.0° | 120.0° |
| C19 | C18 | C17 | H18 | 180.0° | 179.9° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 179.2° | 180.0° |
| C19 | C18 | C17 | C23 | 0.1° | 0.0° |
| C18 | C19 | C20 | O21 | 179.6° | 179.9° |
| C18 | C19 | C20 | C22 | 0.7° | 0.2° |
| C18 | C17 | C16 | C15 | 2.4° | 0.1° |
| C17 | C18 | C19 | C20 | 0.2° | 0.1° |
| C18 | C17 | C16 | C23 | 179.2° | 180.0° |
| C18 | C17 | C16 | C25 | 179.0° | 179.9° |
| C18 | C17 | C23 | C22 | 0.1° | 0.0° |
| C18 | C17 | C23 | N24 | 179.3° | 180.0° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| C13 | C15 | C16 | H1 | 180.0° | 180.0° |
| C13 | C15 | C16 | C17 | 178.0° | 179.7° |
| C13 | C15 | C16 | C25 | 0.4° | 0.4° |
| C15 | C13 | C11 | O12 | 179.8° | 179.0° |
| C15 | C13 | C11 | C10 | 1.1° | 0.2° |
| C15 | C13 | C14 | H15 | 90.3° | 90.0° |
| C15 | C13 | C14 | H16 | 149.7° | 30.0° |
| C15 | C13 | C14 | H17 | 29.7° | 150.0° |
| C16 | C15 | C13 | C11 | 0.0° | 0.4° |
| C15 | C16 | C17 | C25 | 178.6° | 179.9° |
| C15 | C16 | C17 | C23 | 178.4° | 179.9° |
| C15 | C16 | C25 | C10 | 0.4° | 0.2° |
| C15 | C16 | C25 | N24 | 178.6° | 179.9° |
| C19 | C20 | O21 | C22 | 179.0° | 179.9° |
| C19 | C20 | C22 | C23 | 0.8° | 0.1° |
| C19 | C20 | C22 | H2 | 179.2° | 179.9° |
| C20 | C19 | C18 | H18 | 179.7° | 180.0° |
| C19 | C20 | O21 | H21 | 180.0° | 89.9° |
| C13 | C11 | O12 | C10 | 179.1° | 179.2° |
| C13 | C11 | C10 | C25 | 2.0° | 0.8° |
| C13 | C11 | O12 | C06 | 160.7° | 146.9° |
| C13 | C11 | C10 | C09 | 177.9° | 178.9° |
| C11 | C13 | C15 | H1 | 180.0° | 179.7° |
| C11 | C13 | C14 | H15 | 90.3° | 90.0° |
| C11 | C13 | C14 | H16 | 29.7° | 150.0° |
| C11 | C13 | C14 | H17 | 149.7° | 30.0° |
| C16 | C17 | C23 | C22 | 179.4° | 180.0° |
| C16 | C17 | C23 | N24 | 0.0° | 0.1° |
| C17 | C16 | C25 | C10 | 179.3° | 179.7° |
| C17 | C16 | C25 | N24 | 0.3° | 0.2° |
| C17 | C16 | C15 | H1 | 1.9° | 0.3° |
| C16 | C17 | C18 | H18 | 0.8° | 0.1° |
| C23 | C17 | C16 | C25 | 0.2° | 0.2° |
| C17 | C23 | C22 | C20 | 0.3° | 0.0° |
| C17 | C23 | C22 | N24 | 179.3° | 180.0° |
| C17 | C23 | N24 | C25 | 0.2° | 0.1° |
| C17 | C23 | C22 | H2 | 179.6° | 180.0° |
| C23 | C17 | C18 | H18 | 179.9° | 179.9° |
| C17 | C23 | N24 | H20 | 179.8° | 179.9° |
| C16 | C25 | C10 | C11 | 1.7° | 0.8° |
| C16 | C25 | N24 | C23 | 0.3° | 0.2° |
| C16 | C25 | C10 | N24 | 178.9° | 179.9° |
| C16 | C25 | C10 | C09 | 177.8° | 178.9° |
| C25 | C16 | C15 | H1 | 179.7° | 179.6° |
| C16 | C25 | N24 | H20 | 179.7° | 179.8° |
| O21 | C20 | C22 | C23 | 179.7° | 180.0° |
| O21 | C20 | C22 | H2 | 0.3° | 0.0° |
| O21 | C20 | C19 | H19 | 0.4° | 0.1° |
| C20 | C22 | C23 | H2 | 180.0° | 180.0° |
| C20 | C22 | C23 | N24 | 179.7° | 180.0° |
| C22 | C20 | C19 | H19 | 179.3° | 180.0° |
| C22 | C20 | O21 | H21 | 1.0° | 89.9° |
| C11 | O12 | C06 | C07 | 116.0° | 167.2° |
| O12 | C11 | C10 | C25 | 178.8° | 178.4° |
| O12 | C11 | C10 | C09 | 3.0° | 1.9° |
| C11 | O12 | C06 | C08 | 2.8° | 46.9° |
| C11 | O12 | C06 | C05 | 115.9° | 73.4° |
| C11 | C10 | C25 | C09 | 176.1° | 179.7° |
| C11 | C10 | C25 | N24 | 177.1° | 179.3° |
| C10 | C11 | O12 | C06 | 20.1° | 33.9° |
| C11 | C10 | C09 | C08 | 37.8° | 14.0° |
| C11 | C10 | C09 | H13 | 142.2° | 166.0° |
| C07 | C06 | O12 | C08 | 113.2° | 120.3° |
| C07 | C06 | O12 | C05 | 128.1° | 119.4° |
| C07 | C06 | C08 | C05 | 115.0° | 119.4° |
| C07 | C06 | C08 | C09 | 163.2° | 150.8° |
| C07 | C06 | C05 | O04 | 165.0° | 60.6° |
| C07 | C06 | C05 | H6 | 44.7° | 179.4° |
| C07 | C06 | C05 | H7 | 74.8° | 59.4° |
| C06 | C07 | H8 | H9 | 120.0° | 120.0° |
| C06 | C07 | H8 | H10 | 120.0° | 120.0° |
| C06 | C07 | H9 | H10 | 120.0° | 120.0° |
| C07 | C06 | C08 | H11 | 16.8° | 29.2° |
| C22 | C23 | N24 | C25 | 179.2° | 179.9° |
| C22 | C23 | N24 | H20 | 0.8° | 0.1° |
| C23 | N24 | C25 | C10 | 179.2° | 179.7° |
| C23 | N24 | C25 | H20 | 180.0° | 179.9° |
| N24 | C23 | C22 | H2 | 0.3° | 0.0° |
| C25 | C10 | C09 | C08 | 138.5° | 165.7° |
| C25 | C10 | C09 | H13 | 41.5° | 14.3° |
| C10 | C25 | N24 | H20 | 0.8° | 0.3° |
| N24 | C25 | C10 | C09 | 1.0° | 1.0° |
| O12 | C06 | C08 | C05 | 124.5° | 120.3° |
| O12 | C06 | C08 | C09 | 42.7° | 30.6° |
| O12 | C06 | C05 | O04 | 66.8° | 58.7° |
| O12 | C06 | C05 | H6 | 173.0° | 61.3° |
| O12 | C06 | C05 | H7 | 53.5° | 178.8° |
| O12 | C06 | C07 | H8 | 180.0° | 61.2° |
| O12 | C06 | C07 | H9 | 60.0° | 58.8° |
| O12 | C06 | C07 | H10 | 60.0° | 178.8° |
| O12 | C06 | C08 | H11 | 137.2° | 149.4° |
| C10 | C09 | C08 | C06 | 59.1° | 1.7° |
| C10 | C09 | C08 | H13 | 180.0° | 180.0° |
| C10 | C09 | C08 | H11 | 120.8° | 178.4° |
| C06 | C08 | C09 | H11 | 180.0° | 180.0° |
| C08 | C06 | C05 | O04 | 59.4° | 180.0° |
| C08 | C06 | C05 | H6 | 60.8° | 60.0° |
| C08 | C06 | C05 | H7 | 179.7° | 60.0° |
| C08 | C06 | C07 | H8 | 56.7° | 60.0° |
| C08 | C06 | C07 | H9 | 63.3° | 180.0° |
| C08 | C06 | C07 | H10 | 176.7° | 60.1° |
| C06 | C08 | C09 | H13 | 120.9° | 178.4° |
| C05 | C06 | C08 | C09 | 81.8° | 89.7° |
| C06 | C05 | O04 | H6 | 120.3° | 120.0° |
| C06 | C05 | O04 | H7 | 120.3° | 120.0° |
| C06 | C05 | O04 | C02 | 114.7° | 180.0° |
| C06 | C05 | H6 | H7 | 119.2° | 120.0° |
| C05 | C06 | C07 | H8 | 51.0° | 179.4° |
| C05 | C06 | C07 | H9 | 171.0° | 60.6° |
| C05 | C06 | C07 | H10 | 69.0° | 59.4° |
| C05 | C06 | C08 | H11 | 98.3° | 90.2° |
| C05 | O04 | C02 | C01 | 114.0° | 180.0° |
| C05 | O04 | C02 | O03 | 69.0° | 0.0° |
| O04 | C05 | H6 | H7 | 119.1° | 120.0° |
| O04 | C02 | C01 | O03 | 177.0° | 180.0° |
| O04 | C02 | C01 | H3 | 177.0° | 180.0° |
| O04 | C02 | C01 | H4 | 57.0° | 60.0° |
| O04 | C02 | C01 | H5 | 63.0° | 60.1° |
| C02 | O04 | C05 | H6 | 5.5° | 60.0° |
| C02 | O04 | C05 | H7 | 125.0° | 60.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 119.9° | 120.1° |
| O03 | C02 | C01 | H3 | 0.0° | 0.0° |
| O03 | C02 | C01 | H4 | 120.0° | 119.9° |
| O03 | C02 | C01 | H5 | 120.0° | 120.0° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H8 | C07 | H9 | H10 | 120.0° | 120.0° |
| H11 | C08 | C09 | H13 | 59.2° | 1.6° |
| H15 | C14 | H16 | H17 | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 0.3° | 0.1° |
