TCU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O17 | C6 | sing | 1.36Å | 1.36Å | |
C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
C6 | C5 | doub | 1.39Å | 1.48Å | Aromatic |
C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | C16 | sing | 1.51Å | 1.51Å | |
C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
C16 | C17 | sing | 1.53Å | 1.53Å | |
C17 | C18 | sing | 1.53Å | 1.52Å | |
C18 | C19 | sing | 1.53Å | 1.52Å | |
C19 | C20 | sing | 1.53Å | 1.52Å | |
C20 | C21 | sing | 1.53Å | 1.51Å | |
C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
C5 | O7 | sing | 1.36Å | 1.36Å | |
O7 | C8 | sing | 1.36Å | 1.38Å | |
C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
C8 | C13 | doub | 1.39Å | 1.48Å | Aromatic |
C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.51Å | 1.50Å | |
O17 | H17 | sing | 0.97Å | 0.95Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C21 | H213 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C14 | H143 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O17 | C6 | C1 | 121.8° | 120.0° |
O17 | C6 | C5 | 118.8° | 120.1° |
C6 | O17 | H17 | 109.5° | 114.0° |
C1 | C6 | C5 | 119.4° | 119.9° |
C6 | C1 | C2 | 119.2° | 120.0° |
C6 | C1 | H1 | 120.4° | 120.0° |
C6 | C5 | C4 | 119.7° | 119.8° |
C6 | C5 | O7 | 118.6° | 120.1° |
C1 | C2 | C16 | 119.5° | 119.9° |
C1 | C2 | C3 | 121.2° | 120.2° |
C2 | C1 | H1 | 120.4° | 120.0° |
C16 | C2 | C3 | 119.2° | 119.9° |
C2 | C16 | C17 | 104.3° | 109.5° |
C2 | C16 | H161 | 111.2° | 109.5° |
C2 | C16 | H162 | 112.3° | 109.5° |
C2 | C3 | C4 | 121.8° | 120.2° |
C2 | C3 | H3 | 119.1° | 119.9° |
C16 | C17 | C18 | 112.6° | 109.5° |
C17 | C16 | H161 | 111.2° | 109.5° |
C17 | C16 | H162 | 112.4° | 109.5° |
C16 | C17 | H171 | 108.4° | 109.5° |
C16 | C17 | H172 | 107.7° | 109.4° |
C17 | C18 | C19 | 111.2° | 109.4° |
C18 | C17 | H171 | 108.5° | 109.5° |
C18 | C17 | H172 | 107.7° | 109.5° |
C17 | C18 | H181 | 108.9° | 109.5° |
C17 | C18 | H182 | 108.5° | 109.4° |
C18 | C19 | C20 | 110.6° | 109.4° |
C19 | C18 | H181 | 108.9° | 109.4° |
C19 | C18 | H182 | 108.5° | 109.5° |
C18 | C19 | H191 | 109.1° | 109.5° |
C18 | C19 | H192 | 108.8° | 109.5° |
C19 | C20 | C21 | 110.0° | 109.5° |
C20 | C19 | H191 | 109.1° | 109.5° |
C20 | C19 | H192 | 108.8° | 109.5° |
C19 | C20 | H201 | 109.3° | 109.5° |
C19 | C20 | H202 | 109.2° | 109.5° |
C21 | C20 | H201 | 109.3° | 109.5° |
C21 | C20 | H202 | 109.1° | 109.4° |
C20 | C21 | H211 | 109.5° | 109.5° |
C20 | C21 | H212 | 109.4° | 109.5° |
C20 | C21 | H213 | 109.4° | 109.5° |
C3 | C4 | C5 | 118.6° | 120.0° |
C4 | C3 | H3 | 119.1° | 119.9° |
C3 | C4 | H4 | 120.7° | 120.0° |
C4 | C5 | O7 | 121.7° | 120.1° |
C5 | C4 | H4 | 120.7° | 120.0° |
C5 | O7 | C8 | 121.3° | 118.0° |
O7 | C8 | C9 | 122.0° | 120.1° |
O7 | C8 | C13 | 119.8° | 120.0° |
C9 | C8 | C13 | 118.2° | 119.9° |
C8 | C9 | C10 | 120.2° | 120.0° |
C8 | C9 | H9 | 119.9° | 120.0° |
C8 | C13 | C12 | 119.6° | 119.9° |
C8 | C13 | C14 | 120.5° | 120.0° |
C9 | C10 | C11 | 121.4° | 120.0° |
C10 | C9 | H9 | 119.9° | 120.0° |
C9 | C10 | H10 | 119.3° | 120.0° |
C10 | C11 | C12 | 120.2° | 120.1° |
C11 | C10 | H10 | 119.3° | 120.0° |
C10 | C11 | H11 | 119.9° | 119.9° |
C11 | C12 | C13 | 120.5° | 120.1° |
C12 | C11 | H11 | 119.9° | 120.0° |
C11 | C12 | H12 | 119.7° | 120.0° |
C12 | C13 | C14 | 119.9° | 120.1° |
C13 | C12 | H12 | 119.8° | 119.9° |
C13 | C14 | H141 | 109.5° | 109.5° |
C13 | C14 | H142 | 109.5° | 109.4° |
C13 | C14 | H143 | 109.5° | 109.5° |
H161 | C16 | H162 | 105.5° | 109.5° |
H171 | C17 | H172 | 112.0° | 109.4° |
H181 | C18 | H182 | 110.9° | 109.5° |
H191 | C19 | H192 | 110.4° | 109.4° |
H201 | C20 | H202 | 109.9° | 109.4° |
H211 | C21 | H212 | 109.5° | 109.4° |
H211 | C21 | H213 | 109.5° | 109.5° |
H212 | C21 | H213 | 109.5° | 109.5° |
H141 | C14 | H142 | 109.5° | 109.5° |
H141 | C14 | H143 | 109.4° | 109.5° |
H142 | C14 | H143 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O17 | C6 | C1 | C5 | 179.4° | 179.8° |
O17 | C6 | C1 | C2 | 179.1° | 180.0° |
O17 | C6 | C5 | C4 | 179.5° | 179.8° |
O17 | C6 | C5 | O7 | 0.5° | 0.1° |
O17 | C6 | C1 | H1 | 0.9° | 0.0° |
C6 | C1 | C2 | H1 | 180.0° | 180.0° |
C6 | C1 | C2 | C16 | 178.5° | 180.0° |
C6 | C1 | C2 | C3 | 1.2° | 0.0° |
C1 | C6 | C5 | C4 | 0.1° | 0.4° |
C1 | C6 | C5 | O7 | 179.9° | 179.7° |
C1 | C6 | O17 | H17 | 7.7° | 90.0° |
C5 | C6 | C1 | C2 | 0.3° | 0.2° |
C6 | C5 | C4 | C3 | 0.5° | 0.4° |
C6 | C5 | C4 | O7 | 180.0° | 179.9° |
C6 | C5 | O7 | C8 | 93.3° | 80.8° |
C5 | C6 | O17 | H17 | 172.9° | 90.2° |
C5 | C6 | C1 | H1 | 179.7° | 179.8° |
C6 | C5 | C4 | H4 | 179.5° | 179.8° |
C1 | C2 | C16 | C3 | 177.4° | 180.0° |
C1 | C2 | C16 | C17 | 107.3° | 90.0° |
C1 | C2 | C3 | C4 | 1.8° | 0.1° |
C1 | C2 | C16 | H161 | 12.7° | 150.0° |
C1 | C2 | C16 | H162 | 130.8° | 30.0° |
C1 | C2 | C3 | H3 | 178.2° | 180.0° |
C2 | C16 | C17 | H161 | 120.0° | 120.0° |
C2 | C16 | C17 | H162 | 121.9° | 120.0° |
C2 | C16 | C17 | C18 | 164.1° | 180.0° |
C16 | C2 | C3 | C4 | 179.1° | 179.9° |
C16 | C2 | C1 | H1 | 1.5° | 0.1° |
C2 | C16 | H161 | H162 | 122.1° | 120.0° |
C16 | C2 | C3 | H3 | 0.9° | 0.0° |
C2 | C16 | C17 | H171 | 75.9° | 60.0° |
C2 | C16 | C17 | H172 | 45.4° | 60.0° |
C3 | C2 | C16 | C17 | 70.1° | 90.0° |
C2 | C3 | C4 | H3 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 1.4° | 0.1° |
C3 | C2 | C1 | H1 | 178.8° | 180.0° |
C3 | C2 | C16 | H161 | 169.9° | 30.0° |
C3 | C2 | C16 | H162 | 51.8° | 150.0° |
C2 | C3 | C4 | H4 | 178.6° | 180.0° |
C16 | C17 | C18 | H171 | 120.0° | 120.1° |
C16 | C17 | C18 | H172 | 118.6° | 120.0° |
C16 | C17 | C18 | C19 | 140.9° | 180.0° |
C17 | C16 | H161 | H162 | 122.1° | 120.0° |
C16 | C17 | H171 | H172 | 118.7° | 119.9° |
C16 | C17 | C18 | H181 | 20.9° | 60.0° |
C16 | C17 | C18 | H182 | 99.8° | 60.0° |
C17 | C18 | C19 | H181 | 120.0° | 120.0° |
C17 | C18 | C19 | H182 | 119.3° | 120.0° |
C17 | C18 | C19 | C20 | 73.0° | 180.0° |
C18 | C17 | C16 | H161 | 44.1° | 60.0° |
C18 | C17 | C16 | H162 | 74.0° | 60.0° |
C18 | C17 | H171 | H172 | 118.7° | 120.0° |
C17 | C18 | H181 | H182 | 119.3° | 120.0° |
C17 | C18 | C19 | H191 | 47.0° | 60.0° |
C17 | C18 | C19 | H192 | 167.5° | 60.0° |
C18 | C19 | C20 | H191 | 120.0° | 120.0° |
C18 | C19 | C20 | H192 | 119.5° | 120.0° |
C18 | C19 | C20 | C21 | 117.2° | 180.0° |
C19 | C18 | C17 | H171 | 99.1° | 60.0° |
C19 | C18 | C17 | H172 | 22.2° | 60.0° |
C19 | C18 | H181 | H182 | 119.3° | 120.1° |
C18 | C19 | H191 | H192 | 119.5° | 120.1° |
C18 | C19 | C20 | H201 | 122.9° | 60.0° |
C18 | C19 | C20 | H202 | 2.6° | 60.0° |
C19 | C20 | C21 | H201 | 120.0° | 120.1° |
C19 | C20 | C21 | H202 | 119.8° | 120.0° |
C20 | C19 | C18 | H181 | 167.0° | 60.0° |
C20 | C19 | C18 | H182 | 46.3° | 60.0° |
C20 | C19 | H191 | H192 | 119.5° | 120.0° |
C19 | C20 | H201 | H202 | 119.8° | 120.0° |
C19 | C20 | C21 | H211 | 87.9° | 180.0° |
C19 | C20 | C21 | H212 | 152.1° | 60.0° |
C19 | C20 | C21 | H213 | 32.1° | 60.0° |
C21 | C20 | C19 | H191 | 2.8° | 60.0° |
C21 | C20 | C19 | H192 | 123.3° | 60.0° |
C21 | C20 | H201 | H202 | 119.8° | 119.9° |
C20 | C21 | H211 | H212 | 120.0° | 120.0° |
C20 | C21 | H211 | H213 | 120.0° | 120.0° |
C20 | C21 | H212 | H213 | 120.0° | 120.0° |
C3 | C4 | C5 | H4 | 180.0° | 179.9° |
C3 | C4 | C5 | O7 | 179.5° | 179.8° |
C4 | C5 | O7 | C8 | 86.7° | 99.0° |
C5 | C4 | C3 | H3 | 178.6° | 179.8° |
C5 | O7 | C8 | C9 | 15.9° | 5.6° |
C5 | O7 | C8 | C13 | 165.3° | 174.6° |
O7 | C5 | C4 | H4 | 0.5° | 0.1° |
O7 | C8 | C9 | C13 | 178.8° | 179.8° |
O7 | C8 | C9 | C10 | 179.6° | 180.0° |
O7 | C8 | C13 | C12 | 179.6° | 179.7° |
O7 | C8 | C13 | C14 | 0.6° | 0.0° |
O7 | C8 | C9 | H9 | 0.4° | 0.1° |
C8 | C9 | C10 | H9 | 180.0° | 179.9° |
C8 | C9 | C10 | C11 | 0.9° | 0.1° |
C9 | C8 | C13 | C12 | 1.6° | 0.5° |
C9 | C8 | C13 | C14 | 178.2° | 179.8° |
C8 | C9 | C10 | H10 | 179.1° | 180.0° |
C13 | C8 | C9 | C10 | 1.5° | 0.2° |
C8 | C13 | C12 | C11 | 0.8° | 0.5° |
C8 | C13 | C12 | C14 | 179.8° | 179.7° |
C13 | C8 | C9 | H9 | 178.5° | 179.7° |
C8 | C13 | C12 | H12 | 179.1° | 179.7° |
C8 | C13 | C14 | H141 | 172.1° | 90.0° |
C8 | C13 | C14 | H142 | 52.1° | 150.0° |
C8 | C13 | C14 | H143 | 68.0° | 30.0° |
C9 | C10 | C11 | H10 | 180.0° | 179.9° |
C9 | C10 | C11 | C12 | 0.1° | 0.1° |
C9 | C10 | C11 | H11 | 179.9° | 179.9° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.1° | 0.2° |
C11 | C10 | C9 | H9 | 179.1° | 180.0° |
C10 | C11 | C12 | H12 | 179.8° | 180.0° |
C11 | C12 | C13 | H12 | 180.0° | 179.8° |
C11 | C12 | C13 | C14 | 179.0° | 179.7° |
C12 | C11 | C10 | H10 | 179.9° | 180.0° |
C13 | C12 | C11 | H11 | 179.8° | 179.8° |
C12 | C13 | C14 | H141 | 8.1° | 89.7° |
C12 | C13 | C14 | H142 | 128.1° | 30.3° |
C12 | C13 | C14 | H143 | 111.8° | 150.3° |
C14 | C13 | C12 | H12 | 1.1° | 0.1° |
C13 | C14 | H141 | H142 | 120.0° | 119.9° |
C13 | C14 | H141 | H143 | 120.0° | 120.0° |
C13 | C14 | H142 | H143 | 120.0° | 120.0° |
H161 | C16 | C17 | H171 | 164.1° | 179.9° |
H161 | C16 | C17 | H172 | 74.5° | 60.0° |
H162 | C16 | C17 | H171 | 46.0° | 60.0° |
H162 | C16 | C17 | H172 | 167.4° | 180.0° |
H3 | C3 | C4 | H4 | 1.4° | 0.1° |
H171 | C17 | C18 | H181 | 140.9° | 179.9° |
H171 | C17 | C18 | H182 | 20.1° | 60.0° |
H172 | C17 | C18 | H181 | 97.7° | 59.9° |
H172 | C17 | C18 | H182 | 141.5° | 180.0° |
H181 | C18 | C19 | H191 | 73.0° | 180.0° |
H181 | C18 | C19 | H192 | 47.5° | 60.0° |
H182 | C18 | C19 | H191 | 166.3° | 60.0° |
H182 | C18 | C19 | H192 | 73.2° | 180.0° |
H191 | C19 | C20 | H201 | 117.2° | 180.0° |
H191 | C19 | C20 | H202 | 122.6° | 60.0° |
H192 | C19 | C20 | H201 | 3.3° | 60.0° |
H192 | C19 | C20 | H202 | 116.9° | 180.0° |
H201 | C20 | C21 | H211 | 32.1° | 59.9° |
H201 | C20 | C21 | H212 | 87.9° | 179.9° |
H201 | C20 | C21 | H213 | 152.1° | 60.1° |
H202 | C20 | C21 | H211 | 152.3° | 60.0° |
H202 | C20 | C21 | H212 | 32.3° | 60.0° |
H202 | C20 | C21 | H213 | 87.7° | 180.0° |
H211 | C21 | H212 | H213 | 120.0° | 120.0° |
H9 | C9 | C10 | H10 | 0.9° | 0.1° |
H10 | C10 | C11 | H11 | 0.2° | 0.0° |
H11 | C11 | C12 | H12 | 0.2° | 0.0° |
H141 | C14 | H142 | H143 | 120.0° | 120.0° |