T4X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.21Å | 1.25Å | |
| C02 | O01 | sing | 1.35Å | 1.24Å | |
| C02 | C04 | sing | 1.48Å | 1.55Å | |
| C05 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| O07 | C06 | sing | 1.36Å | 1.37Å | |
| C06 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | C11 | sing | 1.48Å | 1.47Å | |
| C11 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | O15 | sing | 1.36Å | 1.40Å | |
| F17 | C16 | sing | 1.40Å | 1.33Å | |
| F19 | C16 | sing | 1.40Å | 1.31Å | |
| C16 | O15 | sing | 1.43Å | 1.41Å | |
| C16 | F18 | sing | 1.40Å | 1.32Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| O01 | H5 | sing | 0.97Å | 0.95Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| O07 | H7 | sing | 0.97Å | 0.95Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | O01 | 125.9° | 120.0° |
| O03 | C02 | C04 | 117.3° | 120.0° |
| O01 | C02 | C04 | 116.8° | 120.0° |
| C02 | O01 | H5 | 109.5° | 117.0° |
| C02 | C04 | C05 | 121.4° | 120.1° |
| C02 | C04 | C10 | 120.3° | 120.1° |
| C04 | C05 | C06 | 120.3° | 120.0° |
| C05 | C04 | C10 | 118.2° | 119.9° |
| C04 | C05 | H6 | 119.9° | 120.0° |
| C05 | C06 | O07 | 120.2° | 119.9° |
| C05 | C06 | C08 | 121.2° | 120.1° |
| C06 | C05 | H6 | 119.9° | 120.0° |
| C04 | C10 | C09 | 122.0° | 119.9° |
| C04 | C10 | H1 | 119.0° | 120.1° |
| O07 | C06 | C08 | 118.6° | 119.9° |
| C06 | O07 | H7 | 109.5° | 114.0° |
| C06 | C08 | C09 | 118.8° | 120.1° |
| C06 | C08 | H8 | 120.6° | 119.9° |
| C10 | C09 | C08 | 119.5° | 119.9° |
| C10 | C09 | C11 | 120.0° | 120.1° |
| C09 | C10 | H1 | 119.0° | 120.1° |
| C08 | C09 | C11 | 120.5° | 120.0° |
| C09 | C08 | H8 | 120.6° | 119.9° |
| C09 | C11 | C21 | 120.1° | 120.1° |
| C09 | C11 | C12 | 123.1° | 120.0° |
| C21 | C11 | C12 | 116.8° | 119.9° |
| C11 | C21 | C20 | 122.4° | 119.9° |
| C11 | C21 | H4 | 118.8° | 120.0° |
| C11 | C12 | C13 | 122.3° | 119.9° |
| C11 | C12 | H9 | 118.8° | 120.1° |
| C21 | C20 | C14 | 119.3° | 120.1° |
| C21 | C20 | H3 | 120.4° | 120.0° |
| C20 | C21 | H4 | 118.8° | 120.0° |
| C12 | C13 | C14 | 119.4° | 120.1° |
| C12 | C13 | H2 | 120.3° | 120.0° |
| C13 | C12 | H9 | 118.8° | 120.0° |
| C20 | C14 | C13 | 119.8° | 120.1° |
| C20 | C14 | O15 | 119.7° | 120.0° |
| C14 | C20 | H3 | 120.3° | 120.0° |
| C13 | C14 | O15 | 120.5° | 119.9° |
| C14 | C13 | H2 | 120.3° | 119.9° |
| C14 | O15 | C16 | 117.0° | 117.0° |
| F17 | C16 | F19 | 110.0° | 109.5° |
| F17 | C16 | O15 | 110.0° | 109.5° |
| F17 | C16 | F18 | 107.8° | 109.4° |
| F19 | C16 | O15 | 112.1° | 109.5° |
| F19 | C16 | F18 | 109.1° | 109.4° |
| O15 | C16 | F18 | 107.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | O01 | C04 | 178.7° | 180.0° |
| O03 | C02 | C04 | C05 | 2.3° | 180.0° |
| O03 | C02 | C04 | C10 | 175.2° | 0.0° |
| O03 | C02 | O01 | H5 | 0.0° | 0.0° |
| O01 | C02 | C04 | C05 | 178.8° | 0.0° |
| O01 | C02 | C04 | C10 | 3.6° | 180.0° |
| C02 | C04 | C05 | C10 | 177.6° | 180.0° |
| C02 | C04 | C05 | C06 | 178.8° | 180.0° |
| C02 | C04 | C10 | C09 | 180.0° | 180.0° |
| C02 | C04 | C10 | H1 | 0.0° | 0.2° |
| C04 | C02 | O01 | H5 | 178.7° | 180.0° |
| C02 | C04 | C05 | H6 | 1.2° | 0.0° |
| C04 | C05 | C06 | H6 | 180.0° | 179.9° |
| C04 | C05 | C06 | O07 | 179.7° | 180.0° |
| C04 | C05 | C06 | C08 | 0.3° | 0.1° |
| C05 | C04 | C10 | C09 | 2.3° | 0.0° |
| C05 | C04 | C10 | H1 | 177.7° | 179.8° |
| C06 | C05 | C04 | C10 | 1.2° | 0.1° |
| C05 | C06 | O07 | C08 | 180.0° | 180.0° |
| C05 | C06 | C08 | C09 | 0.4° | 0.0° |
| C05 | C06 | O07 | H7 | 180.0° | 90.0° |
| C05 | C06 | C08 | H8 | 179.5° | 180.0° |
| C04 | C10 | C09 | H1 | 180.0° | 179.8° |
| C04 | C10 | C09 | C08 | 2.5° | 0.0° |
| C04 | C10 | C09 | C11 | 179.1° | 179.7° |
| C10 | C04 | C05 | H6 | 178.8° | 180.0° |
| O07 | C06 | C08 | C09 | 179.5° | 180.0° |
| O07 | C06 | C05 | H6 | 0.3° | 0.0° |
| O07 | C06 | C08 | H8 | 0.5° | 0.0° |
| C06 | C08 | C09 | C10 | 1.5° | 0.0° |
| C06 | C08 | C09 | H8 | 180.0° | 180.0° |
| C06 | C08 | C09 | C11 | 178.1° | 179.7° |
| C08 | C06 | C05 | H6 | 179.7° | 180.0° |
| C08 | C06 | O07 | H7 | 0.0° | 90.0° |
| C10 | C09 | C08 | C11 | 176.5° | 179.6° |
| C10 | C09 | C11 | C21 | 32.2° | 180.0° |
| C10 | C09 | C11 | C12 | 149.2° | 0.9° |
| C10 | C09 | C08 | H8 | 178.5° | 180.0° |
| C08 | C09 | C11 | C21 | 144.3° | 0.3° |
| C08 | C09 | C11 | C12 | 34.3° | 179.5° |
| C08 | C09 | C10 | H1 | 177.4° | 179.8° |
| C09 | C11 | C21 | C12 | 178.7° | 179.2° |
| C09 | C11 | C21 | C20 | 178.6° | 180.0° |
| C09 | C11 | C12 | C13 | 179.1° | 179.7° |
| C11 | C09 | C10 | H1 | 0.9° | 0.1° |
| C09 | C11 | C21 | H4 | 1.4° | 0.6° |
| C11 | C09 | C08 | H8 | 1.9° | 0.4° |
| C09 | C11 | C12 | H9 | 0.9° | 0.3° |
| C11 | C21 | C20 | H4 | 180.0° | 179.5° |
| C21 | C11 | C12 | C13 | 0.4° | 0.5° |
| C11 | C21 | C20 | C14 | 0.4° | 0.6° |
| C11 | C21 | C20 | H3 | 179.6° | 179.5° |
| C21 | C11 | C12 | H9 | 179.6° | 179.4° |
| C12 | C11 | C21 | C20 | 0.1° | 0.8° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C11 | C12 | C13 | H2 | 179.4° | 179.7° |
| C12 | C11 | C21 | H4 | 179.9° | 179.7° |
| C21 | C20 | C14 | H3 | 180.0° | 179.9° |
| C21 | C20 | C14 | C13 | 0.2° | 0.0° |
| C21 | C20 | C14 | O15 | 180.0° | 180.0° |
| C12 | C13 | C14 | C20 | 0.3° | 0.2° |
| C12 | C13 | C14 | H2 | 180.0° | 179.7° |
| C12 | C13 | C14 | O15 | 179.5° | 179.7° |
| C20 | C14 | C13 | O15 | 179.7° | 179.9° |
| C20 | C14 | O15 | C16 | 102.9° | 0.0° |
| C20 | C14 | C13 | H2 | 179.7° | 180.0° |
| C14 | C20 | C21 | H4 | 179.6° | 180.0° |
| C13 | C14 | O15 | C16 | 77.4° | 180.0° |
| C13 | C14 | C20 | H3 | 179.8° | 180.0° |
| C14 | C13 | C12 | H9 | 179.4° | 180.0° |
| C14 | O15 | C16 | F17 | 48.3° | 60.0° |
| C14 | O15 | C16 | F19 | 74.4° | 180.0° |
| C14 | O15 | C16 | F18 | 165.6° | 60.0° |
| O15 | C14 | C13 | H2 | 0.5° | 0.0° |
| O15 | C14 | C20 | H3 | 0.0° | 0.1° |
| F17 | C16 | F19 | O15 | 122.8° | 120.1° |
| F17 | C16 | F19 | F18 | 118.1° | 119.9° |
| F17 | C16 | O15 | F18 | 117.2° | 119.9° |
| F19 | C16 | O15 | F18 | 120.0° | 120.0° |
| H2 | C13 | C12 | H9 | 0.6° | 0.3° |
| H3 | C20 | C21 | H4 | 0.4° | 0.0° |
