TZY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C7 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
C7 | N12 | sing | 1.36Å | 1.38Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.10Å | |
C9 | N6 | doub | 1.30Å | 1.29Å | Aromatic |
C9 | O4 | sing | 1.34Å | 1.34Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.10Å | |
C13 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
C13 | C16 | sing | 1.41Å | 1.44Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.10Å | |
C21 | C17 | sing | 1.51Å | 1.52Å | |
C21 | C24 | sing | 1.53Å | 1.54Å | |
C21 | C23 | sing | 1.53Å | 1.53Å | |
C21 | H21 | sing | 1.09Å | 1.12Å | |
C8 | C3 | sing | 1.42Å | 1.41Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.10Å | |
C18 | F22 | sing | 1.35Å | 1.35Å | |
C18 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C16 | N12 | sing | 1.37Å | 1.38Å | Aromatic |
C16 | N19 | doub | 1.32Å | 1.33Å | Aromatic |
C15 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.10Å | |
C11 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.10Å | |
C14 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.10Å | |
C10 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
C10 | H10 | sing | 1.08Å | 1.10Å | |
C5 | C2 | sing | 1.48Å | 1.51Å | Aromatic |
C2 | N6 | sing | 1.35Å | 1.35Å | Aromatic |
C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
O4 | C1 | sing | 1.35Å | 1.35Å | Aromatic |
C1 | C3 | sing | 1.48Å | 1.46Å | Aromatic |
N12 | C17 | sing | 1.36Å | 1.37Å | Aromatic |
C17 | N20 | doub | 1.31Å | 1.33Å | Aromatic |
C24 | H241 | sing | 1.09Å | 1.11Å | |
C24 | H242 | sing | 1.09Å | 1.11Å | |
C24 | H243 | sing | 1.09Å | 1.11Å | |
C23 | H231 | sing | 1.09Å | 1.11Å | |
C23 | H232 | sing | 1.09Å | 1.12Å | |
C23 | H233 | sing | 1.09Å | 1.11Å | |
N19 | N20 | sing | 1.29Å | 1.31Å | Aromatic |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | C7 | N12 | 121.6° | 120.3° |
C3 | C7 | H7 | 119.4° | 119.9° |
C7 | C3 | C8 | 119.2° | 120.0° |
C7 | C3 | C1 | 117.9° | 120.0° |
N12 | C7 | H7 | 119.0° | 119.8° |
C7 | N12 | C16 | 119.7° | 120.6° |
C7 | N12 | C17 | 134.0° | 133.5° |
N6 | C9 | O4 | 111.8° | 109.6° |
N6 | C9 | H9 | 122.6° | 125.2° |
C9 | N6 | C2 | 108.5° | 108.9° |
O4 | C9 | H9 | 125.6° | 125.2° |
C9 | O4 | C1 | 105.9° | 108.0° |
C8 | C13 | C16 | 119.5° | 119.4° |
C8 | C13 | H13 | 117.8° | 120.3° |
C13 | C8 | C3 | 120.3° | 119.7° |
C13 | C8 | H8 | 118.3° | 120.2° |
C16 | C13 | H13 | 122.6° | 120.3° |
C13 | C16 | N12 | 119.5° | 120.0° |
C13 | C16 | N19 | 133.2° | 133.2° |
C17 | C21 | C24 | 108.0° | 109.5° |
C17 | C21 | C23 | 112.1° | 109.4° |
C17 | C21 | H21 | 108.6° | 109.5° |
C21 | C17 | N12 | 124.8° | 126.3° |
C21 | C17 | N20 | 127.8° | 126.3° |
C24 | C21 | C23 | 109.1° | 109.4° |
C24 | C21 | H21 | 111.7° | 109.5° |
C21 | C24 | H241 | 108.0° | 109.4° |
C21 | C24 | H242 | 112.7° | 109.4° |
C21 | C24 | H243 | 112.7° | 109.5° |
C23 | C21 | H21 | 107.4° | 109.5° |
C21 | C23 | H231 | 112.1° | 109.5° |
C21 | C23 | H232 | 111.2° | 109.5° |
C21 | C23 | H233 | 111.3° | 109.4° |
C3 | C8 | H8 | 121.4° | 120.1° |
C8 | C3 | C1 | 122.5° | 120.0° |
F22 | C18 | C15 | 117.2° | 119.9° |
F22 | C18 | C14 | 121.3° | 119.8° |
C15 | C18 | C14 | 121.4° | 120.3° |
C18 | C15 | C11 | 120.1° | 120.1° |
C18 | C15 | H15 | 119.7° | 120.0° |
C18 | C14 | C10 | 119.2° | 120.1° |
C18 | C14 | H14 | 120.1° | 120.0° |
N12 | C16 | N19 | 107.2° | 106.8° |
C16 | N12 | C17 | 106.2° | 105.9° |
C16 | N19 | N20 | 109.1° | 109.6° |
C11 | C15 | H15 | 120.2° | 119.9° |
C15 | C11 | C5 | 119.5° | 119.9° |
C15 | C11 | H11 | 120.0° | 120.1° |
C5 | C11 | H11 | 120.5° | 120.1° |
C11 | C5 | C10 | 120.2° | 119.8° |
C11 | C5 | C2 | 118.2° | 120.1° |
C10 | C14 | H14 | 120.7° | 119.9° |
C14 | C10 | C5 | 119.6° | 119.9° |
C14 | C10 | H10 | 119.7° | 120.1° |
C5 | C10 | H10 | 120.7° | 120.1° |
C10 | C5 | C2 | 121.6° | 120.1° |
C5 | C2 | N6 | 126.2° | 126.5° |
C5 | C2 | C1 | 127.7° | 126.5° |
N6 | C2 | C1 | 106.1° | 107.0° |
C2 | C1 | O4 | 107.8° | 106.5° |
C2 | C1 | C3 | 131.0° | 126.7° |
O4 | C1 | C3 | 121.0° | 126.8° |
N12 | C17 | N20 | 107.3° | 107.5° |
C17 | N20 | N19 | 110.0° | 110.3° |
H241 | C24 | H242 | 112.8° | 109.4° |
H241 | C24 | H243 | 112.8° | 109.5° |
H242 | C24 | H243 | 97.7° | 109.5° |
H231 | C23 | H232 | 111.2° | 109.5° |
H231 | C23 | H233 | 111.3° | 109.5° |
H232 | C23 | H233 | 99.1° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | C7 | N12 | H7 | 180.0° | 179.8° |
C7 | C3 | C8 | C13 | 3.6° | 0.1° |
C7 | C3 | C8 | C1 | 172.7° | 180.0° |
C7 | C3 | C8 | H8 | 176.4° | 180.0° |
C3 | C7 | N12 | C16 | 0.1° | 0.4° |
C7 | C3 | C1 | C2 | 166.6° | 140.0° |
C7 | C3 | C1 | O4 | 18.9° | 39.7° |
C3 | C7 | N12 | C17 | 177.8° | 179.6° |
C7 | N12 | C16 | C13 | 1.5° | 0.4° |
C7 | N12 | C17 | C21 | 2.2° | 0.7° |
N12 | C7 | C3 | C8 | 2.7° | 0.2° |
C7 | N12 | C16 | C17 | 178.4° | 179.4° |
C7 | N12 | C16 | N19 | 178.7° | 179.7° |
N12 | C7 | C3 | C1 | 175.7° | 179.8° |
C7 | N12 | C17 | N20 | 179.9° | 179.6° |
H7 | C7 | C3 | C8 | 177.4° | 180.0° |
H7 | C7 | N12 | C16 | 179.9° | 179.7° |
H7 | C7 | C3 | C1 | 4.3° | 0.0° |
H7 | C7 | N12 | C17 | 2.2° | 0.6° |
N6 | C9 | O4 | H9 | 179.9° | 179.9° |
C9 | N6 | C2 | C5 | 179.5° | 180.0° |
C9 | N6 | C2 | C1 | 0.6° | 0.4° |
N6 | C9 | O4 | C1 | 1.9° | 0.1° |
O4 | C9 | N6 | C2 | 0.8° | 0.3° |
C9 | O4 | C1 | C2 | 2.1° | 0.2° |
C9 | O4 | C1 | C3 | 177.8° | 180.0° |
H9 | C9 | N6 | C2 | 179.2° | 179.8° |
H9 | C9 | O4 | C1 | 178.1° | 180.0° |
C8 | C13 | C16 | H13 | 180.0° | 179.9° |
C13 | C8 | C3 | H8 | 180.0° | 179.9° |
C8 | C13 | C16 | N12 | 0.5° | 0.2° |
C8 | C13 | C16 | N19 | 179.7° | 180.0° |
C13 | C8 | C3 | C1 | 176.4° | 180.0° |
C16 | C13 | C8 | C3 | 2.0° | 0.1° |
C16 | C13 | C8 | H8 | 178.0° | 180.0° |
C13 | C16 | N12 | N19 | 179.8° | 179.9° |
C13 | C16 | N12 | C17 | 179.9° | 179.8° |
C13 | C16 | N19 | N20 | 178.4° | 180.0° |
H13 | C13 | C8 | C3 | 177.9° | 180.0° |
H13 | C13 | C8 | H8 | 2.0° | 0.1° |
H13 | C13 | C16 | N12 | 179.5° | 179.8° |
H13 | C13 | C16 | N19 | 0.3° | 0.1° |
C17 | C21 | C24 | C23 | 122.1° | 120.0° |
C17 | C21 | C24 | H21 | 119.3° | 120.1° |
C17 | C21 | C23 | H21 | 119.2° | 120.0° |
C21 | C17 | N12 | C16 | 179.7° | 180.0° |
C21 | C17 | N12 | N20 | 177.9° | 179.7° |
C17 | C21 | C24 | H241 | 180.0° | 180.0° |
C17 | C21 | C24 | H242 | 54.7° | 60.0° |
C17 | C21 | C24 | H243 | 54.7° | 60.0° |
C17 | C21 | C23 | H231 | 180.0° | 60.1° |
C17 | C21 | C23 | H232 | 54.7° | 60.0° |
C17 | C21 | C23 | H233 | 54.7° | 180.0° |
C21 | C17 | N20 | N19 | 179.4° | 180.0° |
C24 | C21 | C23 | H21 | 121.2° | 120.0° |
C24 | C21 | C17 | N12 | 89.7° | 119.7° |
C24 | C21 | C17 | N20 | 87.8° | 59.9° |
C21 | C24 | H241 | H242 | 125.3° | 119.9° |
C21 | C24 | H241 | H243 | 125.3° | 120.0° |
C21 | C24 | H242 | H243 | 118.6° | 120.0° |
C24 | C21 | C23 | H231 | 60.4° | 59.9° |
C24 | C21 | C23 | H232 | 174.3° | 180.0° |
C24 | C21 | C23 | H233 | 64.9° | 60.0° |
C23 | C21 | C17 | N12 | 150.1° | 120.3° |
C23 | C21 | C17 | N20 | 32.4° | 60.1° |
C23 | C21 | C24 | H241 | 57.9° | 60.1° |
C23 | C21 | C24 | H242 | 67.4° | 180.0° |
C23 | C21 | C24 | H243 | 176.8° | 60.0° |
C21 | C23 | H231 | H232 | 125.3° | 120.1° |
C21 | C23 | H231 | H233 | 125.3° | 120.0° |
C21 | C23 | H232 | H233 | 117.1° | 120.0° |
H21 | C21 | C17 | N12 | 31.6° | 0.3° |
H21 | C21 | C17 | N20 | 150.9° | 180.0° |
H21 | C21 | C24 | H241 | 60.7° | 59.9° |
H21 | C21 | C24 | H242 | 174.0° | 60.0° |
H21 | C21 | C24 | H243 | 64.6° | 179.9° |
H21 | C21 | C23 | H231 | 60.8° | 179.9° |
H21 | C21 | C23 | H232 | 64.5° | 60.0° |
H21 | C21 | C23 | H233 | 173.9° | 59.9° |
C8 | C3 | C1 | C2 | 20.6° | 40.0° |
C8 | C3 | C1 | O4 | 153.9° | 140.3° |
H8 | C8 | C3 | C1 | 3.7° | 0.1° |
F22 | C18 | C15 | C14 | 176.9° | 180.0° |
F22 | C18 | C15 | C11 | 178.2° | 180.0° |
F22 | C18 | C15 | H15 | 1.8° | 0.0° |
F22 | C18 | C14 | C10 | 178.6° | 179.8° |
F22 | C18 | C14 | H14 | 1.4° | 0.0° |
C18 | C15 | C11 | H15 | 180.0° | 180.0° |
C18 | C15 | C11 | C5 | 0.5° | 0.0° |
C18 | C15 | C11 | H11 | 179.5° | 180.0° |
C15 | C18 | C14 | C10 | 1.8° | 0.2° |
C15 | C18 | C14 | H14 | 178.2° | 180.0° |
C14 | C18 | C15 | C11 | 1.3° | 0.0° |
C14 | C18 | C15 | H15 | 178.7° | 179.9° |
C18 | C14 | C10 | H14 | 180.0° | 179.8° |
C18 | C14 | C10 | C5 | 1.6° | 0.4° |
C18 | C14 | C10 | H10 | 178.5° | 180.0° |
C16 | N12 | C17 | N20 | 1.8° | 0.4° |
N12 | C16 | N19 | N20 | 1.4° | 0.2° |
N19 | C16 | N12 | C17 | 0.2° | 0.3° |
C16 | N19 | N20 | C17 | 2.6° | 0.1° |
C15 | C11 | C5 | H11 | 180.0° | 180.0° |
C15 | C11 | C5 | C10 | 0.3° | 0.3° |
C15 | C11 | C5 | C2 | 179.7° | 180.0° |
H15 | C15 | C11 | C5 | 179.4° | 180.0° |
H15 | C15 | C11 | H11 | 0.6° | 0.1° |
C11 | C5 | C10 | C14 | 0.8° | 0.5° |
C11 | C5 | C10 | C2 | 179.4° | 179.7° |
C11 | C5 | C10 | H10 | 179.2° | 179.9° |
C11 | C5 | C2 | N6 | 64.7° | 40.0° |
C11 | C5 | C2 | C1 | 116.6° | 139.5° |
H11 | C11 | C5 | C10 | 179.7° | 179.8° |
H11 | C11 | C5 | C2 | 0.3° | 0.1° |
C14 | C10 | C5 | H10 | 180.0° | 179.6° |
C14 | C10 | C5 | C2 | 179.8° | 179.8° |
H14 | C14 | C10 | C5 | 178.4° | 179.8° |
H14 | C14 | C10 | H10 | 1.5° | 0.2° |
C10 | C5 | C2 | N6 | 114.7° | 139.7° |
C10 | C5 | C2 | C1 | 64.0° | 40.8° |
H10 | C10 | C5 | C2 | 0.1° | 0.2° |
C5 | C2 | N6 | C1 | 178.9° | 179.6° |
C5 | C2 | C1 | O4 | 179.4° | 180.0° |
C5 | C2 | C1 | C3 | 4.3° | 0.3° |
N6 | C2 | C1 | O4 | 1.7° | 0.4° |
N6 | C2 | C1 | C3 | 176.8° | 179.9° |
C2 | C1 | O4 | C3 | 175.7° | 179.7° |
N12 | C17 | N20 | N19 | 2.7° | 0.3° |
H241 | C24 | H242 | H243 | 118.7° | 120.1° |
H231 | C23 | H232 | H233 | 117.1° | 120.0° |