1GT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C11 | sing | 1.36Å | 1.48Å | |
| C11 | C10 | doub | 1.39Å | 1.55Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.49Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.45Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.52Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.55Å | Aromatic |
| C14 | C08 | sing | 1.40Å | 1.48Å | Aromatic |
| C14 | O15 | sing | 1.36Å | 1.44Å | |
| C08 | C07 | sing | 1.48Å | 1.42Å | |
| C07 | C16 | sing | 1.47Å | 1.48Å | Aromatic |
| C07 | N06 | doub | 1.31Å | 1.46Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.53Å | Aromatic |
| C17 | C18 | sing | 1.37Å | 1.43Å | Aromatic |
| C16 | C25 | sing | 1.41Å | 1.47Å | Aromatic |
| N06 | N05 | sing | 1.40Å | 1.43Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.51Å | Aromatic |
| C25 | N05 | sing | 1.37Å | 1.47Å | Aromatic |
| C25 | C20 | doub | 1.39Å | 1.46Å | Aromatic |
| N05 | C04 | sing | 1.47Å | 1.53Å | |
| C19 | C20 | sing | 1.38Å | 1.49Å | Aromatic |
| C03 | C04 | sing | 1.53Å | 1.55Å | |
| C03 | C02 | sing | 1.51Å | 1.61Å | |
| C20 | C21 | sing | 1.51Å | 1.59Å | |
| C01 | C02 | doub | 1.31Å | 1.45Å | |
| F24 | C21 | sing | 1.40Å | 1.41Å | |
| C21 | F23 | sing | 1.40Å | 1.40Å | |
| C21 | F22 | sing | 1.40Å | 1.44Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.08Å | 1.08Å | |
| C02 | H4 | sing | 1.08Å | 1.08Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| O12 | H10 | sing | 0.97Å | 0.95Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| O15 | H12 | sing | 0.97Å | 0.95Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C11 | C10 | 120.5° | 119.9° |
| O12 | C11 | C13 | 119.5° | 119.9° |
| C11 | O12 | H10 | 109.5° | 114.0° |
| C10 | C11 | C13 | 120.0° | 120.2° |
| C11 | C10 | C09 | 120.1° | 120.1° |
| C11 | C10 | H9 | 120.0° | 119.9° |
| C11 | C13 | C14 | 119.7° | 120.0° |
| C11 | C13 | H11 | 120.2° | 120.0° |
| C10 | C09 | C08 | 119.8° | 120.0° |
| C10 | C09 | H8 | 120.1° | 119.9° |
| C09 | C10 | H9 | 120.0° | 119.9° |
| C13 | C14 | C08 | 120.2° | 119.8° |
| C13 | C14 | O15 | 120.0° | 120.1° |
| C14 | C13 | H11 | 120.2° | 119.9° |
| C09 | C08 | C14 | 120.3° | 119.8° |
| C09 | C08 | C07 | 121.8° | 120.1° |
| C08 | C09 | H8 | 120.1° | 120.1° |
| C08 | C14 | O15 | 119.8° | 120.1° |
| C14 | C08 | C07 | 118.0° | 120.1° |
| C14 | O15 | H12 | 109.5° | 114.1° |
| C08 | C07 | C16 | 127.7° | 126.3° |
| C08 | C07 | N06 | 124.7° | 126.2° |
| C16 | C07 | N06 | 107.6° | 107.5° |
| C07 | C16 | C17 | 133.2° | 133.9° |
| C07 | C16 | C25 | 106.8° | 106.3° |
| C07 | N06 | N05 | 109.4° | 110.0° |
| C16 | C17 | C18 | 119.9° | 119.8° |
| C17 | C16 | C25 | 120.0° | 119.8° |
| C16 | C17 | H13 | 120.1° | 120.1° |
| C17 | C18 | C19 | 119.8° | 120.6° |
| C18 | C17 | H13 | 120.0° | 120.1° |
| C17 | C18 | H14 | 120.1° | 119.7° |
| C16 | C25 | N05 | 107.9° | 106.9° |
| C16 | C25 | C20 | 120.1° | 119.4° |
| N06 | N05 | C25 | 108.4° | 109.3° |
| N06 | N05 | C04 | 123.6° | 125.4° |
| C18 | C19 | C20 | 120.2° | 120.7° |
| C19 | C18 | H14 | 120.1° | 119.7° |
| C18 | C19 | H15 | 119.9° | 119.7° |
| N05 | C25 | C20 | 132.0° | 133.6° |
| C25 | N05 | C04 | 128.0° | 125.4° |
| C25 | C20 | C19 | 119.9° | 119.7° |
| C25 | C20 | C21 | 120.7° | 120.1° |
| N05 | C04 | C03 | 114.8° | 109.4° |
| N05 | C04 | H6 | 108.1° | 109.5° |
| N05 | C04 | H7 | 108.1° | 109.5° |
| C19 | C20 | C21 | 119.4° | 120.2° |
| C20 | C19 | H15 | 119.9° | 119.6° |
| C04 | C03 | C02 | 117.3° | 109.5° |
| C04 | C03 | H5 | 107.5° | 109.5° |
| C03 | C04 | H6 | 108.1° | 109.4° |
| C03 | C04 | H7 | 108.1° | 109.5° |
| C04 | C03 | H3 | 107.5° | 109.5° |
| C03 | C02 | C01 | 119.8° | 120.0° |
| C03 | C02 | H4 | 120.1° | 120.0° |
| C02 | C03 | H5 | 107.5° | 109.4° |
| C02 | C03 | H3 | 107.5° | 109.5° |
| C20 | C21 | F24 | 110.5° | 109.5° |
| C20 | C21 | F23 | 109.1° | 109.5° |
| C20 | C21 | F22 | 109.1° | 109.5° |
| C02 | C01 | H1 | 120.0° | 120.0° |
| C02 | C01 | H2 | 120.0° | 120.0° |
| C01 | C02 | H4 | 120.1° | 120.0° |
| F24 | C21 | F23 | 109.3° | 109.5° |
| F24 | C21 | F22 | 109.9° | 109.5° |
| F23 | C21 | F22 | 109.0° | 109.4° |
| H1 | C01 | H2 | 120.0° | 120.0° |
| H5 | C03 | H3 | 109.5° | 109.4° |
| H6 | C04 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C11 | C10 | C13 | 179.9° | 180.0° |
| O12 | C11 | C10 | C09 | 179.9° | 180.0° |
| O12 | C11 | C13 | C14 | 180.0° | 179.8° |
| O12 | C11 | C10 | H9 | 0.1° | 0.0° |
| O12 | C11 | C13 | H11 | 0.0° | 0.0° |
| C11 | C10 | C09 | H9 | 180.0° | 179.9° |
| C10 | C11 | C13 | C14 | 0.1° | 0.2° |
| C11 | C10 | C09 | C08 | 0.2° | 0.0° |
| C11 | C10 | C09 | H8 | 179.8° | 180.0° |
| C10 | C11 | O12 | H10 | 180.0° | 90.0° |
| C10 | C11 | C13 | H11 | 179.9° | 179.9° |
| C13 | C11 | C10 | C09 | 0.0° | 0.0° |
| C11 | C13 | C14 | H11 | 180.0° | 179.7° |
| C11 | C13 | C14 | C08 | 0.1° | 0.5° |
| C11 | C13 | C14 | O15 | 180.0° | 180.0° |
| C13 | C11 | C10 | H9 | 180.0° | 180.0° |
| C13 | C11 | O12 | H10 | 0.1° | 90.0° |
| C10 | C09 | C08 | H8 | 180.0° | 180.0° |
| C10 | C09 | C08 | C14 | 0.3° | 0.3° |
| C10 | C09 | C08 | C07 | 179.9° | 180.0° |
| C13 | C14 | C08 | C09 | 0.1° | 0.6° |
| C13 | C14 | C08 | O15 | 179.9° | 179.5° |
| C13 | C14 | C08 | C07 | 179.8° | 179.8° |
| C13 | C14 | O15 | H12 | 180.0° | 90.0° |
| C09 | C08 | C14 | C07 | 179.6° | 179.7° |
| C09 | C08 | C14 | O15 | 179.8° | 179.9° |
| C09 | C08 | C07 | C16 | 33.3° | 46.2° |
| C09 | C08 | C07 | N06 | 147.1° | 134.2° |
| C08 | C09 | C10 | H9 | 179.8° | 179.9° |
| C14 | C08 | C07 | C16 | 147.1° | 133.5° |
| C14 | C08 | C07 | N06 | 32.6° | 46.2° |
| C14 | C08 | C09 | H8 | 179.7° | 179.7° |
| C08 | C14 | C13 | H11 | 180.0° | 179.8° |
| C08 | C14 | O15 | H12 | 0.1° | 90.5° |
| O15 | C14 | C08 | C07 | 0.1° | 0.3° |
| O15 | C14 | C13 | H11 | 0.1° | 0.3° |
| C08 | C07 | C16 | N06 | 179.7° | 179.7° |
| C08 | C07 | C16 | C17 | 0.5° | 0.3° |
| C08 | C07 | C16 | C25 | 179.5° | 180.0° |
| C08 | C07 | N06 | N05 | 179.4° | 179.7° |
| C07 | C08 | C09 | H8 | 0.1° | 0.1° |
| C07 | C16 | C17 | C25 | 180.0° | 179.7° |
| C07 | C16 | C17 | C18 | 179.8° | 180.0° |
| C16 | C07 | N06 | N05 | 0.3° | 0.1° |
| C07 | C16 | C25 | N05 | 0.0° | 0.4° |
| C07 | C16 | C25 | C20 | 179.3° | 179.7° |
| C07 | C16 | C17 | H13 | 0.2° | 0.1° |
| N06 | C07 | C16 | C17 | 179.8° | 180.0° |
| N06 | C07 | C16 | C25 | 0.2° | 0.3° |
| C07 | N06 | N05 | C25 | 0.3° | 0.2° |
| C07 | N06 | N05 | C04 | 179.5° | 179.9° |
| C16 | C17 | C18 | H13 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.0° | 0.1° |
| C17 | C16 | C25 | N05 | 180.0° | 179.8° |
| C17 | C16 | C25 | C20 | 0.7° | 0.5° |
| C16 | C17 | C18 | H14 | 180.0° | 180.0° |
| C18 | C17 | C16 | C25 | 0.2° | 0.3° |
| C17 | C18 | C19 | H14 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C17 | C18 | C19 | H15 | 179.7° | 180.0° |
| C16 | C25 | N05 | N06 | 0.2° | 0.4° |
| C16 | C25 | N05 | C20 | 179.2° | 179.1° |
| C16 | C25 | N05 | C04 | 179.4° | 179.9° |
| C16 | C25 | C20 | C19 | 1.0° | 0.5° |
| C16 | C25 | C20 | C21 | 179.7° | 179.8° |
| C25 | C16 | C17 | H13 | 179.9° | 179.8° |
| N06 | N05 | C25 | C04 | 179.2° | 179.7° |
| N06 | N05 | C25 | C20 | 179.0° | 179.5° |
| N06 | N05 | C04 | C03 | 30.7° | 82.6° |
| N06 | N05 | C04 | H6 | 151.5° | 37.4° |
| N06 | N05 | C04 | H7 | 90.1° | 157.4° |
| C18 | C19 | C20 | C25 | 0.8° | 0.3° |
| C18 | C19 | C20 | H15 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 179.5° | 180.0° |
| C19 | C18 | C17 | H13 | 180.0° | 180.0° |
| N05 | C25 | C20 | C19 | 179.9° | 179.5° |
| C25 | N05 | C04 | C03 | 148.3° | 97.8° |
| N05 | C25 | C20 | C21 | 1.2° | 0.7° |
| C25 | N05 | C04 | H6 | 27.6° | 142.3° |
| C25 | N05 | C04 | H7 | 90.9° | 22.2° |
| C20 | C25 | N05 | C04 | 0.2° | 0.8° |
| C25 | C20 | C19 | C21 | 178.7° | 179.7° |
| C25 | C20 | C21 | F24 | 69.3° | 64.7° |
| C25 | C20 | C21 | F23 | 170.5° | 175.3° |
| C25 | C20 | C21 | F22 | 51.5° | 55.3° |
| C25 | C20 | C19 | H15 | 179.2° | 179.8° |
| N05 | C04 | C03 | H6 | 120.8° | 120.0° |
| N05 | C04 | C03 | H7 | 120.8° | 120.0° |
| N05 | C04 | C03 | C02 | 145.4° | 178.5° |
| N05 | C04 | C03 | H5 | 93.5° | 58.6° |
| N05 | C04 | H6 | H7 | 117.6° | 120.0° |
| N05 | C04 | C03 | H3 | 24.3° | 61.4° |
| C19 | C20 | C21 | F24 | 111.9° | 115.0° |
| C19 | C20 | C21 | F23 | 8.2° | 5.0° |
| C19 | C20 | C21 | F22 | 127.2° | 124.9° |
| C20 | C19 | C18 | H14 | 179.7° | 180.0° |
| C04 | C03 | C02 | H5 | 121.1° | 120.0° |
| C04 | C03 | C02 | H3 | 121.1° | 120.0° |
| C04 | C03 | C02 | C01 | 175.3° | 125.1° |
| C04 | C03 | C02 | H4 | 4.7° | 55.0° |
| C04 | C03 | H5 | H3 | 116.5° | 120.0° |
| C03 | C04 | H6 | H7 | 117.6° | 120.0° |
| C03 | C02 | C01 | H4 | 180.0° | 180.0° |
| C03 | C02 | C01 | H1 | 0.0° | 0.1° |
| C03 | C02 | C01 | H2 | 180.0° | 179.8° |
| C02 | C03 | H5 | H3 | 116.4° | 120.0° |
| C02 | C03 | C04 | H6 | 24.6° | 61.5° |
| C02 | C03 | C04 | H7 | 93.8° | 58.6° |
| C20 | C21 | F24 | F23 | 120.1° | 120.0° |
| C20 | C21 | F24 | F22 | 120.4° | 120.1° |
| C20 | C21 | F23 | F22 | 119.1° | 120.0° |
| C21 | C20 | C19 | H15 | 0.5° | 0.0° |
| C02 | C01 | H1 | H2 | 180.0° | 179.8° |
| C01 | C02 | C03 | H5 | 54.2° | 114.9° |
| C01 | C02 | C03 | H3 | 63.6° | 5.0° |
| F24 | C21 | F23 | F22 | 120.1° | 120.0° |
| H1 | C01 | C02 | H4 | 180.0° | 179.9° |
| H2 | C01 | C02 | H4 | 0.0° | 0.2° |
| H4 | C02 | C03 | H5 | 125.8° | 65.0° |
| H4 | C02 | C03 | H3 | 116.4° | 175.0° |
| H5 | C03 | C04 | H6 | 145.7° | 178.6° |
| H5 | C03 | C04 | H7 | 27.3° | 61.4° |
| H6 | C04 | C03 | H3 | 96.5° | 58.6° |
| H7 | C04 | C03 | H3 | 145.1° | 178.6° |
| H8 | C09 | C10 | H9 | 0.2° | 0.0° |
| H13 | C17 | C18 | H14 | 0.0° | 0.1° |
| H14 | C18 | C19 | H15 | 0.3° | 0.1° |
