G9U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C18 | sing | 1.89Å | 1.95Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| N01 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| N01 | C14 | sing | 1.37Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.41Å | 1.43Å | Aromatic |
| C14 | C13 | doub | 1.34Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.37Å | 1.40Å | Aromatic |
| C16 | C13 | sing | 1.47Å | 1.45Å | Aromatic |
| C16 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| C12 | C10 | sing | 1.53Å | 1.56Å | |
| C09 | C10 | sing | 1.51Å | 1.54Å | |
| C09 | C08 | sing | 1.52Å | 1.54Å | |
| C10 | C11 | sing | 1.52Å | 1.54Å | |
| C08 | C07 | sing | 1.52Å | 1.56Å | |
| C07 | C04 | sing | 1.52Å | 1.52Å | |
| C11 | O01 | doub | 1.21Å | 1.26Å | |
| C11 | C05 | sing | 1.47Å | 1.50Å | |
| C04 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C06 | H04 | sing | 1.08Å | 1.08Å | |
| C07 | H06 | sing | 1.09Å | 1.10Å | |
| C07 | H05 | sing | 1.09Å | 1.10Å | |
| C08 | H08 | sing | 1.09Å | 1.10Å | |
| C08 | H07 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H09 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N01 | H15 | sing | 0.97Å | 1.00Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C18 | C17 | 118.3° | 119.7° |
| BR1 | C18 | C19 | 118.5° | 119.7° |
| C18 | C17 | C15 | 116.1° | 119.8° |
| C17 | C18 | C19 | 123.3° | 120.6° |
| C18 | C17 | H16 | 122.0° | 120.1° |
| C17 | C15 | N01 | 130.3° | 133.5° |
| C17 | C15 | C16 | 122.7° | 119.3° |
| C15 | C17 | H16 | 122.0° | 120.1° |
| C15 | N01 | C14 | 109.3° | 109.8° |
| N01 | C15 | C16 | 107.0° | 107.2° |
| C15 | N01 | H15 | 125.4° | 125.0° |
| N01 | C14 | C13 | 109.8° | 110.0° |
| N01 | C14 | H14 | 125.1° | 125.0° |
| C14 | N01 | H15 | 125.4° | 125.1° |
| C18 | C19 | C20 | 120.0° | 120.5° |
| C18 | C19 | H17 | 120.0° | 119.7° |
| C15 | C16 | C13 | 107.2° | 106.0° |
| C15 | C16 | C20 | 119.1° | 120.0° |
| C14 | C13 | C16 | 106.8° | 107.0° |
| C14 | C13 | C12 | 126.5° | 126.5° |
| C13 | C14 | H14 | 125.1° | 125.0° |
| C19 | C20 | C16 | 118.9° | 119.7° |
| C19 | C20 | H18 | 120.6° | 120.1° |
| C20 | C19 | H17 | 120.0° | 119.8° |
| C13 | C16 | C20 | 133.7° | 134.0° |
| C16 | C13 | C12 | 126.7° | 126.5° |
| C16 | C20 | H18 | 120.5° | 120.1° |
| C13 | C12 | C10 | 115.4° | 109.5° |
| C13 | C12 | H12 | 108.0° | 109.5° |
| C13 | C12 | H13 | 108.0° | 109.5° |
| C12 | C10 | C09 | 115.9° | 109.3° |
| C12 | C10 | C11 | 111.3° | 109.3° |
| C12 | C10 | H11 | 104.8° | 109.3° |
| C10 | C12 | H12 | 108.0° | 109.5° |
| C10 | C12 | H13 | 108.0° | 109.4° |
| C10 | C09 | C08 | 114.6° | 114.1° |
| C09 | C10 | C11 | 113.5° | 110.2° |
| C09 | C10 | H11 | 105.0° | 109.4° |
| C10 | C09 | H10 | 108.2° | 108.5° |
| C10 | C09 | H09 | 108.2° | 108.6° |
| C09 | C08 | C07 | 113.6° | 111.4° |
| C09 | C08 | H08 | 108.4° | 109.0° |
| C09 | C08 | H07 | 108.4° | 109.0° |
| C08 | C09 | H10 | 108.2° | 108.5° |
| C08 | C09 | H09 | 108.2° | 108.5° |
| C10 | C11 | O01 | 120.1° | 121.3° |
| C10 | C11 | C05 | 120.8° | 117.5° |
| C11 | C10 | H11 | 105.0° | 109.4° |
| C08 | C07 | C04 | 115.9° | 109.2° |
| C08 | C07 | H06 | 107.8° | 109.5° |
| C08 | C07 | H05 | 107.8° | 109.5° |
| C07 | C08 | H08 | 108.4° | 109.1° |
| C07 | C08 | H07 | 108.4° | 109.1° |
| C07 | C04 | C05 | 123.3° | 119.8° |
| C07 | C04 | C03 | 119.1° | 120.0° |
| C04 | C07 | H06 | 107.8° | 109.5° |
| C04 | C07 | H05 | 107.8° | 109.5° |
| O01 | C11 | C05 | 119.1° | 121.3° |
| C11 | C05 | C04 | 124.2° | 119.4° |
| C11 | C05 | C06 | 115.7° | 120.7° |
| C05 | C04 | C03 | 117.6° | 120.1° |
| C04 | C05 | C06 | 120.1° | 119.9° |
| C04 | C03 | C02 | 121.6° | 119.8° |
| C04 | C03 | H03 | 119.2° | 120.1° |
| C05 | C06 | C01 | 121.0° | 119.4° |
| C05 | C06 | H04 | 119.5° | 120.2° |
| C03 | C02 | C01 | 120.7° | 120.4° |
| C03 | C02 | H02 | 119.6° | 119.8° |
| C02 | C03 | H03 | 119.2° | 120.1° |
| C06 | C01 | C02 | 118.9° | 120.3° |
| C06 | C01 | H01 | 120.5° | 119.8° |
| C01 | C06 | H04 | 119.5° | 120.3° |
| C02 | C01 | H01 | 120.5° | 119.8° |
| C01 | C02 | H02 | 119.7° | 119.8° |
| H06 | C07 | H05 | 109.5° | 109.6° |
| H08 | C08 | H07 | 109.5° | 109.1° |
| H10 | C09 | H09 | 109.4° | 108.4° |
| H12 | C12 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C18 | C17 | C19 | 180.0° | 179.3° |
| BR1 | C18 | C17 | C15 | 179.6° | 180.0° |
| BR1 | C18 | C19 | C20 | 179.7° | 179.5° |
| BR1 | C18 | C17 | H16 | 0.4° | 0.1° |
| BR1 | C18 | C19 | H17 | 0.3° | 0.8° |
| C18 | C17 | C15 | H16 | 180.0° | 180.0° |
| C18 | C17 | C15 | N01 | 179.4° | 179.5° |
| C18 | C17 | C15 | C16 | 0.1° | 0.0° |
| C17 | C18 | C19 | C20 | 0.3° | 1.2° |
| C17 | C18 | C19 | H17 | 179.7° | 179.9° |
| C17 | C15 | N01 | C16 | 179.5° | 179.5° |
| C17 | C15 | N01 | C14 | 180.0° | 179.8° |
| C15 | C17 | C18 | C19 | 0.4° | 0.8° |
| C17 | C15 | C16 | C13 | 179.9° | 180.0° |
| C17 | C15 | C16 | C20 | 0.3° | 0.4° |
| C17 | C15 | N01 | H15 | 0.0° | 0.4° |
| C15 | N01 | C14 | H15 | 180.0° | 179.8° |
| C15 | N01 | C14 | C13 | 0.2° | 0.1° |
| N01 | C15 | C16 | C13 | 0.6° | 0.4° |
| N01 | C15 | C16 | C20 | 179.8° | 180.0° |
| N01 | C15 | C17 | H16 | 0.7° | 0.5° |
| C15 | N01 | C14 | H14 | 179.7° | 179.9° |
| C14 | N01 | C15 | C16 | 0.5° | 0.2° |
| N01 | C14 | C13 | H14 | 180.0° | 179.9° |
| N01 | C14 | C13 | C16 | 0.1° | 0.3° |
| N01 | C14 | C13 | C12 | 179.4° | 180.0° |
| C18 | C19 | C20 | H17 | 180.0° | 178.7° |
| C18 | C19 | C20 | C16 | 0.0° | 0.8° |
| C19 | C18 | C17 | H16 | 179.6° | 179.2° |
| C18 | C19 | C20 | H18 | 180.0° | 179.2° |
| C15 | C16 | C13 | C14 | 0.5° | 0.4° |
| C15 | C16 | C20 | C19 | 0.3° | 0.0° |
| C15 | C16 | C13 | C20 | 179.5° | 179.5° |
| C15 | C16 | C13 | C12 | 179.7° | 179.8° |
| C16 | C15 | C17 | H16 | 179.9° | 180.0° |
| C15 | C16 | C20 | H18 | 179.7° | 180.0° |
| C16 | C15 | N01 | H15 | 179.5° | 180.0° |
| C14 | C13 | C16 | C12 | 179.3° | 179.7° |
| C14 | C13 | C16 | C20 | 180.0° | 179.9° |
| C14 | C13 | C12 | C10 | 118.1° | 100.4° |
| C14 | C13 | C12 | H12 | 2.7° | 19.7° |
| C14 | C13 | C12 | H13 | 121.0° | 139.6° |
| C13 | C14 | N01 | H15 | 179.8° | 179.7° |
| C19 | C20 | C16 | C13 | 179.8° | 179.4° |
| C19 | C20 | C16 | H18 | 180.0° | 180.0° |
| C16 | C13 | C12 | C10 | 62.7° | 79.9° |
| C13 | C16 | C20 | H18 | 0.2° | 0.6° |
| C16 | C13 | C12 | H12 | 176.4° | 160.0° |
| C16 | C13 | C12 | H13 | 58.1° | 40.1° |
| C16 | C13 | C14 | H14 | 179.9° | 179.8° |
| C20 | C16 | C13 | C12 | 0.8° | 0.4° |
| C16 | C20 | C19 | H17 | 180.0° | 179.5° |
| C13 | C12 | C10 | H12 | 120.9° | 120.0° |
| C13 | C12 | C10 | H13 | 120.9° | 120.0° |
| C13 | C12 | C10 | C09 | 46.2° | 173.3° |
| C13 | C12 | C10 | C11 | 177.9° | 66.0° |
| C13 | C12 | C10 | H11 | 69.1° | 53.7° |
| C13 | C12 | H12 | H13 | 117.3° | 120.0° |
| C12 | C13 | C14 | H14 | 0.6° | 0.1° |
| C12 | C10 | C09 | C11 | 130.7° | 120.1° |
| C12 | C10 | C09 | H11 | 115.1° | 119.7° |
| C12 | C10 | C09 | C08 | 178.9° | 175.2° |
| C12 | C10 | C11 | H11 | 112.9° | 119.7° |
| C12 | C10 | C11 | O01 | 31.2° | 21.7° |
| C12 | C10 | C11 | C05 | 149.4° | 158.3° |
| C12 | C10 | C09 | H10 | 60.3° | 54.0° |
| C12 | C10 | C09 | H09 | 58.2° | 63.6° |
| C10 | C12 | H12 | H13 | 117.3° | 120.0° |
| C10 | C09 | C08 | H10 | 120.7° | 121.2° |
| C10 | C09 | C08 | H09 | 120.8° | 121.2° |
| C09 | C10 | C11 | H11 | 114.2° | 120.2° |
| C10 | C09 | C08 | C07 | 33.5° | 71.2° |
| C09 | C10 | C11 | O01 | 101.8° | 98.4° |
| C09 | C10 | C11 | C05 | 77.6° | 81.6° |
| C10 | C09 | C08 | H08 | 154.2° | 168.2° |
| C10 | C09 | C08 | H07 | 87.0° | 49.3° |
| C10 | C09 | H10 | H09 | 117.7° | 117.7° |
| C09 | C10 | C12 | H12 | 74.7° | 66.6° |
| C09 | C10 | C12 | H13 | 167.0° | 53.3° |
| C08 | C09 | C10 | C11 | 48.2° | 64.7° |
| C09 | C08 | C07 | H08 | 120.6° | 120.5° |
| C09 | C08 | C07 | H07 | 120.6° | 120.4° |
| C09 | C08 | C07 | C04 | 84.2° | 87.1° |
| C08 | C09 | C10 | H11 | 65.9° | 55.5° |
| C09 | C08 | C07 | H06 | 36.7° | 32.7° |
| C09 | C08 | C07 | H05 | 154.9° | 152.9° |
| C09 | C08 | H08 | H07 | 118.1° | 118.9° |
| C08 | C09 | H10 | H09 | 117.7° | 117.7° |
| C10 | C11 | O01 | C05 | 179.4° | 180.0° |
| C10 | C11 | C05 | C04 | 25.7° | 65.3° |
| C10 | C11 | C05 | C06 | 154.6° | 113.4° |
| C11 | C10 | C09 | H10 | 169.0° | 174.1° |
| C11 | C10 | C09 | H09 | 72.6° | 56.5° |
| C11 | C10 | C12 | H12 | 57.1° | 54.0° |
| C11 | C10 | C12 | H13 | 61.2° | 174.0° |
| C08 | C07 | C04 | H06 | 120.9° | 119.9° |
| C08 | C07 | C04 | H05 | 120.9° | 119.9° |
| C08 | C07 | C04 | C05 | 43.3° | 69.7° |
| C08 | C07 | C04 | C03 | 136.5° | 111.7° |
| C08 | C07 | H06 | H05 | 117.1° | 120.1° |
| C07 | C08 | H08 | H07 | 118.1° | 119.2° |
| C07 | C08 | C09 | H10 | 87.2° | 167.6° |
| C07 | C08 | C09 | H09 | 154.3° | 50.0° |
| C07 | C04 | C05 | C11 | 0.1° | 4.5° |
| C07 | C04 | C05 | C03 | 179.8° | 178.6° |
| C07 | C04 | C05 | C06 | 179.6° | 176.8° |
| C07 | C04 | C03 | C02 | 179.9° | 177.4° |
| C07 | C04 | C03 | H03 | 0.0° | 2.7° |
| C04 | C07 | H06 | H05 | 117.1° | 120.1° |
| C04 | C07 | C08 | H08 | 155.2° | 152.4° |
| C04 | C07 | C08 | H07 | 36.4° | 33.3° |
| O01 | C11 | C05 | C04 | 153.7° | 114.7° |
| O01 | C11 | C05 | C06 | 26.0° | 66.7° |
| O01 | C11 | C10 | H11 | 144.1° | 141.4° |
| C11 | C05 | C04 | C06 | 179.7° | 178.7° |
| C11 | C05 | C04 | C03 | 179.9° | 176.9° |
| C11 | C05 | C06 | C01 | 179.7° | 177.5° |
| C05 | C11 | C10 | H11 | 36.5° | 38.7° |
| C11 | C05 | C06 | H04 | 0.3° | 2.4° |
| C05 | C04 | C03 | C02 | 0.1° | 1.2° |
| C04 | C05 | C06 | C01 | 0.5° | 1.2° |
| C05 | C04 | C03 | H03 | 179.9° | 178.8° |
| C04 | C05 | C06 | H04 | 179.5° | 179.0° |
| C05 | C04 | C07 | H06 | 77.6° | 50.2° |
| C05 | C04 | C07 | H05 | 164.2° | 170.3° |
| C03 | C04 | C05 | C06 | 0.2° | 1.8° |
| C04 | C03 | C02 | H03 | 180.0° | 179.9° |
| C04 | C03 | C02 | C01 | 0.1° | 0.0° |
| C04 | C03 | C02 | H02 | 179.9° | 179.9° |
| C03 | C04 | C07 | H06 | 102.6° | 128.4° |
| C03 | C04 | C07 | H05 | 15.6° | 8.2° |
| C05 | C06 | C01 | H04 | 180.0° | 179.9° |
| C05 | C06 | C01 | C02 | 0.6° | 0.0° |
| C05 | C06 | C01 | H01 | 179.5° | 180.0° |
| C03 | C02 | C01 | C06 | 0.2° | 0.6° |
| C03 | C02 | C01 | H02 | 180.0° | 179.9° |
| C03 | C02 | C01 | H01 | 179.8° | 179.4° |
| C06 | C01 | C02 | H01 | 180.0° | 180.0° |
| C06 | C01 | C02 | H02 | 179.8° | 179.5° |
| C01 | C02 | C03 | H03 | 179.9° | 180.0° |
| C02 | C01 | C06 | H04 | 179.5° | 179.9° |
| H11 | C10 | C09 | H10 | 54.8° | 65.7° |
| H11 | C10 | C09 | H09 | 173.3° | 176.7° |
| H11 | C10 | C12 | H12 | 170.0° | 173.7° |
| H11 | C10 | C12 | H13 | 51.8° | 66.4° |
| H18 | C20 | C19 | H17 | 0.0° | 0.4° |
| H01 | C01 | C02 | H02 | 0.2° | 0.5° |
| H01 | C01 | C06 | H04 | 0.5° | 0.1° |
| H02 | C02 | C03 | H03 | 0.1° | 0.1° |
| H06 | C07 | C08 | H08 | 83.9° | 87.7° |
| H06 | C07 | C08 | H07 | 157.3° | 153.1° |
| H05 | C07 | C08 | H08 | 34.3° | 32.5° |
| H05 | C07 | C08 | H07 | 84.5° | 86.7° |
| H08 | C08 | C09 | H10 | 33.4° | 47.0° |
| H08 | C08 | C09 | H09 | 85.0° | 70.5° |
| H07 | C08 | C09 | H10 | 152.2° | 71.9° |
| H07 | C08 | C09 | H09 | 33.7° | 170.5° |
| H14 | C14 | N01 | H15 | 0.3° | 0.1° |
