TQM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C26 | C25 | doub | 1.34Å | 1.39Å | Aromatic |
C26 | S27 | sing | 1.76Å | 1.74Å | Aromatic |
C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
C24 | C23 | doub | 1.37Å | 1.39Å | Aromatic |
S27 | C23 | sing | 1.76Å | 1.74Å | Aromatic |
C23 | C22 | sing | 1.43Å | 1.52Å | |
C22 | C21 | trip | 1.17Å | 1.17Å | |
C21 | C06 | sing | 1.43Å | 1.50Å | |
O07 | C06 | sing | 1.35Å | 1.34Å | Aromatic |
O07 | C08 | sing | 1.35Å | 1.35Å | Aromatic |
C06 | C05 | doub | 1.36Å | 1.42Å | Aromatic |
O01 | C02 | doub | 1.21Å | 1.25Å | |
C08 | C09 | doub | 1.39Å | 1.41Å | Aromatic |
C08 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
C09 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
C05 | C13 | sing | 1.46Å | 1.40Å | Aromatic |
C05 | C04 | sing | 1.51Å | 1.53Å | |
C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
C02 | C04 | sing | 1.51Å | 1.55Å | |
C02 | O03 | sing | 1.34Å | 1.23Å | |
C10 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
C11 | C14 | sing | 1.48Å | 1.35Å | |
C19 | C14 | doub | 1.39Å | 1.36Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
F20 | C18 | sing | 1.35Å | 1.37Å | |
C18 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
C15 | H1 | sing | 1.08Å | 1.08Å | |
C16 | H2 | sing | 1.08Å | 1.08Å | |
C17 | H3 | sing | 1.08Å | 1.08Å | |
C24 | H4 | sing | 1.08Å | 1.08Å | |
O03 | H5 | sing | 0.97Å | 0.95Å | |
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 | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C19 | H11 | sing | 1.08Å | 1.08Å | |
C25 | H12 | sing | 1.08Å | 1.08Å | |
C26 | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C25 | C26 | S27 | 107.8° | 110.0° |
C26 | C25 | C24 | 115.4° | 115.3° |
C26 | C25 | H12 | 122.3° | 122.4° |
C25 | C26 | H13 | 126.1° | 125.0° |
C26 | S27 | C23 | 94.2° | 91.1° |
S27 | C26 | H13 | 126.1° | 125.0° |
C25 | C24 | C23 | 113.9° | 114.4° |
C25 | C24 | H4 | 123.1° | 122.8° |
C24 | C25 | H12 | 122.3° | 122.4° |
C24 | C23 | S27 | 108.7° | 109.3° |
C24 | C23 | C22 | 127.3° | 125.4° |
C23 | C24 | H4 | 123.1° | 122.8° |
S27 | C23 | C22 | 124.0° | 125.3° |
C23 | C22 | C21 | 179.2° | 180.0° |
C22 | C21 | C06 | 175.9° | 180.0° |
C21 | C06 | O07 | 120.1° | 125.1° |
C21 | C06 | C05 | 129.9° | 125.1° |
C06 | O07 | C08 | 109.1° | 110.9° |
O07 | C06 | C05 | 110.0° | 109.8° |
O07 | C08 | C09 | 131.6° | 132.9° |
O07 | C08 | C13 | 108.4° | 107.6° |
C06 | C05 | C13 | 104.7° | 106.0° |
C06 | C05 | C04 | 131.7° | 127.0° |
O01 | C02 | C04 | 126.0° | 120.0° |
O01 | C02 | O03 | 114.2° | 120.0° |
C09 | C08 | C13 | 120.0° | 119.5° |
C08 | C09 | C10 | 118.3° | 120.2° |
C08 | C09 | H8 | 120.8° | 120.0° |
C08 | C13 | C05 | 107.9° | 105.8° |
C08 | C13 | C12 | 121.0° | 120.2° |
C09 | C10 | C11 | 120.2° | 120.6° |
C10 | C09 | H8 | 120.8° | 119.8° |
C09 | C10 | H9 | 119.9° | 119.7° |
C13 | C05 | C04 | 123.5° | 127.0° |
C05 | C13 | C12 | 131.2° | 134.0° |
C05 | C04 | C02 | 106.9° | 109.5° |
C05 | C04 | H6 | 110.1° | 109.5° |
C05 | C04 | H7 | 110.1° | 109.5° |
C13 | C12 | C11 | 118.4° | 119.5° |
C13 | C12 | H10 | 120.8° | 120.2° |
C04 | C02 | O03 | 119.8° | 120.0° |
C02 | C04 | H6 | 110.1° | 109.5° |
C02 | C04 | H7 | 110.1° | 109.5° |
C02 | O03 | H5 | 109.5° | 117.0° |
C10 | C11 | C12 | 122.1° | 120.0° |
C10 | C11 | C14 | 120.8° | 120.0° |
C11 | C10 | H9 | 119.9° | 119.7° |
C12 | C11 | C14 | 116.9° | 120.0° |
C11 | C12 | H10 | 120.8° | 120.3° |
C11 | C14 | C19 | 114.1° | 120.1° |
C11 | C14 | C15 | 125.6° | 120.1° |
C14 | C19 | C18 | 116.6° | 119.8° |
C19 | C14 | C15 | 120.0° | 119.8° |
C14 | C19 | H11 | 121.7° | 120.1° |
C19 | C18 | F20 | 112.0° | 120.0° |
C19 | C18 | C17 | 125.0° | 120.1° |
C18 | C19 | H11 | 121.7° | 120.1° |
C14 | C15 | C16 | 122.3° | 120.0° |
C14 | C15 | H1 | 118.9° | 120.0° |
F20 | C18 | C17 | 123.0° | 119.9° |
C18 | C17 | C16 | 118.4° | 120.2° |
C18 | C17 | H3 | 120.8° | 119.9° |
C15 | C16 | C17 | 117.7° | 120.1° |
C16 | C15 | H1 | 118.9° | 120.0° |
C15 | C16 | H2 | 121.2° | 120.0° |
C17 | C16 | H2 | 121.2° | 119.9° |
C16 | C17 | H3 | 120.8° | 119.9° |
H6 | C04 | H7 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C25 | C26 | S27 | H13 | 180.0° | 179.8° |
C26 | C25 | C24 | H12 | 180.0° | 180.0° |
C26 | C25 | C24 | C23 | 0.6° | 0.1° |
C25 | C26 | S27 | C23 | 0.2° | 0.3° |
C26 | C25 | C24 | H4 | 179.4° | 179.9° |
S27 | C26 | C25 | C24 | 0.2° | 0.2° |
C26 | S27 | C23 | C24 | 0.5° | 0.3° |
C26 | S27 | C23 | C22 | 178.8° | 180.0° |
S27 | C26 | C25 | H12 | 179.8° | 179.8° |
C25 | C24 | C23 | H4 | 180.0° | 179.9° |
C25 | C24 | C23 | S27 | 0.7° | 0.3° |
C25 | C24 | C23 | C22 | 178.6° | 180.0° |
C24 | C25 | C26 | H13 | 179.8° | 180.0° |
C24 | C23 | S27 | C22 | 179.3° | 179.7° |
C24 | C23 | C22 | C21 | 117.6° | 43.7° |
C23 | C24 | C25 | H12 | 179.4° | 180.0° |
S27 | C23 | C22 | C21 | 63.3° | 136.6° |
S27 | C23 | C24 | H4 | 179.3° | 179.8° |
C23 | S27 | C26 | H13 | 179.8° | 179.9° |
C23 | C22 | C21 | C06 | 84.2° | NaN° |
C22 | C23 | C24 | H4 | 1.4° | 0.1° |
C22 | C21 | C06 | O07 | 5.5° | 136.2° |
C22 | C21 | C06 | C05 | 177.6° | 43.7° |
C21 | C06 | O07 | C05 | 177.4° | 180.0° |
C21 | C06 | O07 | C08 | 178.7° | 179.7° |
C21 | C06 | C05 | C13 | 178.0° | 180.0° |
C21 | C06 | C05 | C04 | 1.0° | 0.0° |
C06 | O07 | C08 | C09 | 178.1° | 180.0° |
C06 | O07 | C08 | C13 | 1.2° | 0.4° |
O07 | C06 | C05 | C13 | 0.9° | 0.0° |
O07 | C06 | C05 | C04 | 176.1° | 180.0° |
C08 | O07 | C06 | C05 | 1.3° | 0.3° |
O07 | C08 | C09 | C13 | 179.3° | 179.5° |
O07 | C08 | C09 | C10 | 179.5° | 180.0° |
O07 | C08 | C13 | C05 | 0.6° | 0.4° |
O07 | C08 | C13 | C12 | 179.0° | 179.8° |
O07 | C08 | C09 | H8 | 0.5° | 0.0° |
C06 | C05 | C13 | C08 | 0.2° | 0.3° |
C06 | C05 | C13 | C04 | 177.4° | 180.0° |
C06 | C05 | C13 | C12 | 178.0° | 180.0° |
C06 | C05 | C04 | C02 | 109.4° | 90.0° |
C06 | C05 | C04 | H6 | 131.0° | 150.0° |
C06 | C05 | C04 | H7 | 10.2° | 30.0° |
O01 | C02 | C04 | C05 | 50.5° | 0.0° |
O01 | C02 | C04 | O03 | 179.7° | 180.0° |
O01 | C02 | O03 | H5 | 0.0° | 0.1° |
O01 | C02 | C04 | H6 | 170.1° | 120.0° |
O01 | C02 | C04 | H7 | 69.1° | 120.1° |
C08 | C09 | C10 | H8 | 180.0° | 180.0° |
C09 | C08 | C13 | C05 | 178.8° | 180.0° |
C09 | C08 | C13 | C12 | 0.4° | 0.2° |
C08 | C09 | C10 | C11 | 1.0° | 0.0° |
C08 | C09 | C10 | H9 | 179.0° | 179.9° |
C13 | C08 | C09 | C10 | 0.2° | 0.5° |
C08 | C13 | C05 | C12 | 178.2° | 179.7° |
C08 | C13 | C05 | C04 | 177.2° | 179.7° |
C08 | C13 | C12 | C11 | 0.3° | 0.6° |
C13 | C08 | C09 | H8 | 179.7° | 179.5° |
C08 | C13 | C12 | H10 | 179.7° | 179.7° |
C09 | C10 | C11 | H9 | 180.0° | 180.0° |
C09 | C10 | C11 | C12 | 1.2° | 0.8° |
C09 | C10 | C11 | C14 | 175.6° | 180.0° |
C13 | C05 | C04 | C02 | 67.2° | 90.0° |
C05 | C13 | C12 | C11 | 178.3° | 179.1° |
C13 | C05 | C04 | H6 | 52.4° | 30.0° |
C13 | C05 | C04 | H7 | 173.2° | 150.0° |
C05 | C13 | C12 | H10 | 1.7° | 0.0° |
C04 | C05 | C13 | C12 | 4.6° | 0.0° |
C05 | C04 | C02 | H6 | 119.6° | 120.0° |
C05 | C04 | C02 | H7 | 119.6° | 120.0° |
C05 | C04 | C02 | O03 | 129.2° | 180.0° |
C05 | C04 | H6 | H7 | 121.2° | 120.0° |
C13 | C12 | C11 | C10 | 0.5° | 1.1° |
C13 | C12 | C11 | H10 | 180.0° | 179.1° |
C13 | C12 | C11 | C14 | 175.2° | 179.7° |
C04 | C02 | O03 | H5 | 179.7° | 180.0° |
C02 | C04 | H6 | H7 | 121.2° | 120.0° |
O03 | C02 | C04 | H6 | 9.6° | 60.0° |
O03 | C02 | C04 | H7 | 111.2° | 60.0° |
C10 | C11 | C12 | C14 | 174.6° | 179.2° |
C10 | C11 | C14 | C19 | 24.6° | 179.5° |
C10 | C11 | C14 | C15 | 161.9° | 0.1° |
C11 | C10 | C09 | H8 | 178.9° | 180.0° |
C10 | C11 | C12 | H10 | 179.5° | 179.8° |
C12 | C11 | C14 | C19 | 150.1° | 0.3° |
C12 | C11 | C14 | C15 | 23.4° | 179.3° |
C12 | C11 | C10 | H9 | 178.8° | 179.3° |
C11 | C14 | C19 | C15 | 173.9° | 179.5° |
C11 | C14 | C19 | C18 | 178.6° | 180.0° |
C11 | C14 | C15 | C16 | 177.1° | 180.0° |
C11 | C14 | C15 | H1 | 2.9° | 0.3° |
C14 | C11 | C10 | H9 | 4.4° | 0.1° |
C14 | C11 | C12 | H10 | 4.8° | 0.6° |
C11 | C14 | C19 | H11 | 1.4° | 0.0° |
C14 | C19 | C18 | H11 | 180.0° | 180.0° |
C14 | C19 | C18 | F20 | 178.4° | 179.8° |
C14 | C19 | C18 | C17 | 2.8° | 0.2° |
C19 | C14 | C15 | C16 | 3.9° | 0.5° |
C19 | C14 | C15 | H1 | 176.1° | 179.8° |
C18 | C19 | C14 | C15 | 4.7° | 0.5° |
C19 | C18 | F20 | C17 | 178.9° | 180.0° |
C19 | C18 | C17 | C16 | 0.2° | 0.0° |
C19 | C18 | C17 | H3 | 179.8° | 180.0° |
C14 | C15 | C16 | H1 | 180.0° | 179.7° |
C14 | C15 | C16 | C17 | 0.8° | 0.2° |
C14 | C15 | C16 | H2 | 179.2° | 179.8° |
C15 | C14 | C19 | H11 | 175.3° | 179.5° |
F20 | C18 | C17 | C16 | 178.5° | 180.0° |
F20 | C18 | C17 | H3 | 1.5° | 0.0° |
F20 | C18 | C19 | H11 | 1.6° | 0.2° |
C18 | C17 | C16 | C15 | 1.2° | 0.0° |
C18 | C17 | C16 | H3 | 180.0° | 180.0° |
C18 | C17 | C16 | H2 | 178.8° | 179.9° |
C17 | C18 | C19 | H11 | 177.2° | 179.7° |
C15 | C16 | C17 | H2 | 180.0° | 180.0° |
C15 | C16 | C17 | H3 | 178.8° | 180.0° |
C17 | C16 | C15 | H1 | 179.2° | 180.0° |
H1 | C15 | C16 | H2 | 0.8° | 0.1° |
H2 | C16 | C17 | H3 | 1.2° | 0.0° |
H4 | C24 | C25 | H12 | 0.6° | 0.1° |
H8 | C09 | C10 | H9 | 1.1° | 0.1° |
H12 | C25 | C26 | H13 | 0.2° | 0.0° |