ZT3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
C4 | C | sing | 1.40Å | 1.38Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
C5 | C | sing | 1.50Å | 1.48Å | |
C5 | N8 | sing | 1.45Å | 1.43Å | |
C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
O | C14 | doub | 1.22Å | 1.22Å | |
C16 | C12 | sing | 1.51Å | 1.49Å | |
N8 | C14 | sing | 1.35Å | 1.38Å | |
N8 | C7 | sing | 1.40Å | 1.39Å | |
C2 | N | doub | 1.31Å | 1.33Å | Aromatic |
C14 | N17 | sing | 1.35Å | 1.38Å | |
C26 | C24 | sing | 1.53Å | 1.51Å | |
C1 | N | sing | 1.34Å | 1.34Å | Aromatic |
C1 | N9 | sing | 1.38Å | 1.41Å | |
C12 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
C23 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
C23 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
C15 | C13 | sing | 1.51Å | 1.49Å | |
C6 | N9 | sing | 1.39Å | 1.41Å | |
C6 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
C13 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
N17 | C18 | sing | 1.40Å | 1.39Å | |
C18 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
C21 | C24 | sing | 1.51Å | 1.50Å | |
C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C24 | C25 | sing | 1.53Å | 1.51Å | |
C24 | C27 | sing | 1.53Å | 1.51Å | |
C11 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C11 | H2 | sing | 1.08Å | 1.08Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C15 | H5 | sing | 1.09Å | 1.10Å | |
C16 | H6 | sing | 1.09Å | 1.10Å | |
C16 | H7 | sing | 1.09Å | 1.10Å | |
C16 | H8 | sing | 1.09Å | 1.10Å | |
C19 | H9 | sing | 1.08Å | 1.08Å | |
C2 | H10 | sing | 1.08Å | 1.08Å | |
C20 | H11 | sing | 1.08Å | 1.08Å | |
C22 | H12 | sing | 1.08Å | 1.08Å | |
C23 | H13 | sing | 1.08Å | 1.08Å | |
C25 | H14 | sing | 1.09Å | 1.10Å | |
C25 | H15 | sing | 1.09Å | 1.10Å | |
C25 | H16 | sing | 1.09Å | 1.10Å | |
C26 | H17 | sing | 1.09Å | 1.10Å | |
C26 | H18 | sing | 1.09Å | 1.10Å | |
C26 | H19 | sing | 1.09Å | 1.10Å | |
C27 | H20 | sing | 1.09Å | 1.10Å | |
C27 | H21 | sing | 1.09Å | 1.10Å | |
C27 | H22 | sing | 1.09Å | 1.10Å | |
C3 | H23 | sing | 1.08Å | 1.08Å | |
C4 | H24 | sing | 1.08Å | 1.08Å | |
C5 | H25 | sing | 1.09Å | 1.10Å | |
C5 | H26 | sing | 1.09Å | 1.10Å | |
N17 | H27 | sing | 0.97Å | 1.00Å | |
N9 | H28 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | C4 | C | 119.3° | 119.6° |
C4 | C3 | C2 | 116.7° | 118.9° |
C4 | C3 | H23 | 121.6° | 120.5° |
C3 | C4 | H24 | 120.4° | 120.2° |
C4 | C | C5 | 116.9° | 115.2° |
C4 | C | C1 | 120.2° | 118.4° |
C | C4 | H24 | 120.3° | 120.2° |
C3 | C2 | N | 125.5° | 120.2° |
C3 | C2 | H10 | 117.3° | 119.9° |
C2 | C3 | H23 | 121.7° | 120.5° |
C | C5 | N8 | 109.3° | 113.9° |
C5 | C | C1 | 122.9° | 126.4° |
C | C5 | H25 | 109.5° | 108.6° |
C | C5 | H26 | 109.5° | 108.6° |
C5 | N8 | C14 | 121.4° | 119.3° |
C5 | N8 | C7 | 111.3° | 121.3° |
N8 | C5 | H25 | 109.5° | 108.6° |
N8 | C5 | H26 | 109.5° | 108.6° |
C | C1 | N | 121.0° | 120.0° |
C | C1 | N9 | 123.8° | 124.7° |
O | C14 | N8 | 123.0° | 120.0° |
O | C14 | N17 | 121.3° | 120.0° |
C16 | C12 | C7 | 122.5° | 120.2° |
C16 | C12 | C13 | 118.2° | 120.2° |
C12 | C16 | H6 | 109.5° | 109.5° |
C12 | C16 | H7 | 109.4° | 109.4° |
C12 | C16 | H8 | 109.5° | 109.5° |
C14 | N8 | C7 | 121.0° | 119.3° |
N8 | C14 | N17 | 115.7° | 120.0° |
N8 | C7 | C12 | 119.3° | 120.9° |
N8 | C7 | C6 | 118.4° | 119.2° |
C2 | N | C1 | 117.3° | 122.9° |
N | C2 | H10 | 117.2° | 119.9° |
C14 | N17 | C18 | 113.7° | 120.0° |
C14 | N17 | H27 | 123.1° | 120.0° |
C26 | C24 | C21 | 107.2° | 109.5° |
C26 | C24 | C25 | 108.7° | 109.4° |
C26 | C24 | C27 | 108.3° | 109.5° |
C24 | C26 | H17 | 109.5° | 109.4° |
C24 | C26 | H18 | 109.5° | 109.5° |
C24 | C26 | H19 | 109.5° | 109.5° |
N | C1 | N9 | 115.3° | 115.3° |
C1 | N9 | C6 | 130.9° | 123.9° |
C1 | N9 | H28 | 114.5° | 118.1° |
C7 | C12 | C13 | 119.3° | 119.6° |
C12 | C7 | C6 | 122.3° | 119.9° |
C12 | C13 | C15 | 118.7° | 119.8° |
C12 | C13 | C10 | 119.4° | 120.4° |
C7 | C6 | N9 | 124.6° | 117.6° |
C7 | C6 | C11 | 117.3° | 120.5° |
C22 | C23 | C18 | 119.4° | 119.9° |
C23 | C22 | C21 | 120.8° | 120.1° |
C23 | C22 | H12 | 119.6° | 119.9° |
C22 | C23 | H13 | 120.3° | 120.1° |
C23 | C18 | N17 | 119.8° | 120.1° |
C23 | C18 | C19 | 120.8° | 119.8° |
C18 | C23 | H13 | 120.3° | 120.0° |
C22 | C21 | C24 | 119.1° | 119.9° |
C22 | C21 | C20 | 118.6° | 120.1° |
C21 | C22 | H12 | 119.6° | 120.0° |
C15 | C13 | C10 | 121.9° | 119.8° |
C13 | C15 | H3 | 109.5° | 109.5° |
C13 | C15 | H4 | 109.5° | 109.5° |
C13 | C15 | H5 | 109.5° | 109.4° |
N9 | C6 | C11 | 118.1° | 121.9° |
C6 | N9 | H28 | 114.5° | 118.1° |
C6 | C11 | C10 | 121.2° | 119.4° |
C6 | C11 | H2 | 119.4° | 120.3° |
C13 | C10 | C11 | 120.5° | 120.2° |
C13 | C10 | H1 | 119.7° | 119.9° |
N17 | C18 | C19 | 119.4° | 120.1° |
C18 | N17 | H27 | 123.2° | 120.0° |
C18 | C19 | C20 | 119.1° | 119.9° |
C18 | C19 | H9 | 120.4° | 120.0° |
C24 | C21 | C20 | 122.3° | 120.0° |
C21 | C24 | C25 | 110.8° | 109.5° |
C21 | C24 | C27 | 113.0° | 109.5° |
C21 | C20 | C19 | 121.2° | 120.1° |
C21 | C20 | H11 | 119.4° | 120.0° |
C25 | C24 | C27 | 108.8° | 109.4° |
C24 | C25 | H14 | 109.5° | 109.5° |
C24 | C25 | H15 | 109.4° | 109.5° |
C24 | C25 | H16 | 109.5° | 109.4° |
C24 | C27 | H20 | 109.5° | 109.5° |
C24 | C27 | H21 | 109.5° | 109.5° |
C24 | C27 | H22 | 109.5° | 109.5° |
C11 | C10 | H1 | 119.7° | 119.9° |
C10 | C11 | H2 | 119.4° | 120.3° |
C20 | C19 | H9 | 120.5° | 120.0° |
C19 | C20 | H11 | 119.4° | 119.9° |
H3 | C15 | H4 | 109.5° | 109.5° |
H3 | C15 | H5 | 109.4° | 109.5° |
H4 | C15 | H5 | 109.4° | 109.5° |
H6 | C16 | H7 | 109.5° | 109.5° |
H6 | C16 | H8 | 109.5° | 109.5° |
H7 | C16 | H8 | 109.5° | 109.5° |
H14 | C25 | H15 | 109.5° | 109.5° |
H14 | C25 | H16 | 109.5° | 109.4° |
H15 | C25 | H16 | 109.5° | 109.5° |
H17 | C26 | H18 | 109.5° | 109.4° |
H17 | C26 | H19 | 109.5° | 109.5° |
H18 | C26 | H19 | 109.4° | 109.5° |
H20 | C27 | H21 | 109.4° | 109.4° |
H20 | C27 | H22 | 109.5° | 109.4° |
H21 | C27 | H22 | 109.5° | 109.5° |
H25 | C5 | H26 | 109.4° | 108.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | C4 | C | H24 | 180.0° | 179.9° |
C4 | C3 | C2 | H23 | 180.0° | 180.0° |
C3 | C4 | C | C5 | 178.8° | 179.7° |
C3 | C4 | C | C1 | 0.3° | 0.1° |
C4 | C3 | C2 | N | 0.4° | 0.1° |
C4 | C3 | C2 | H10 | 179.6° | 179.9° |
C | C4 | C3 | C2 | 0.2° | 0.1° |
C4 | C | C5 | C1 | 179.1° | 179.8° |
C4 | C | C5 | N8 | 131.2° | 168.5° |
C4 | C | C1 | N | 0.1° | 0.3° |
C4 | C | C1 | N9 | 179.6° | 179.5° |
C | C4 | C3 | H23 | 179.8° | 179.9° |
C4 | C | C5 | H25 | 11.2° | 47.4° |
C4 | C | C5 | H26 | 108.9° | 70.3° |
C3 | C2 | N | H10 | 180.0° | 180.0° |
C3 | C2 | N | C1 | 0.9° | 0.0° |
C2 | C3 | C4 | H24 | 179.8° | 180.0° |
C | C5 | N8 | H25 | 120.0° | 121.2° |
C | C5 | N8 | H26 | 120.0° | 121.1° |
C | C5 | N8 | C14 | 58.2° | 115.1° |
C | C5 | N8 | C7 | 94.2° | 64.9° |
C5 | C | C1 | N | 179.2° | 179.6° |
C5 | C | C1 | N9 | 0.5° | 0.7° |
C5 | C | C4 | H24 | 1.2° | 0.3° |
C | C5 | H25 | H26 | 120.1° | 117.8° |
N8 | C5 | C | C1 | 47.9° | 11.6° |
C5 | N8 | C14 | O | 11.8° | 9.4° |
C5 | N8 | C14 | C7 | 149.8° | 180.0° |
C5 | N8 | C14 | N17 | 169.1° | 170.5° |
C5 | N8 | C7 | C12 | 113.7° | 110.9° |
C5 | N8 | C7 | C6 | 65.0° | 65.8° |
N8 | C5 | H25 | H26 | 120.0° | 117.8° |
C | C1 | N | C2 | 0.7° | 0.2° |
C | C1 | N | N9 | 179.7° | 179.7° |
C | C1 | N9 | C6 | 0.2° | 45.7° |
C1 | C | C4 | H24 | 179.7° | 179.8° |
C1 | C | C5 | H25 | 167.9° | 132.7° |
C1 | C | C5 | H26 | 72.0° | 109.5° |
C | C1 | N9 | H28 | 179.8° | 134.3° |
O | C14 | N8 | N17 | 179.0° | 179.9° |
O | C14 | N8 | C7 | 161.6° | 170.6° |
O | C14 | N17 | C18 | 30.6° | 7.6° |
O | C14 | N17 | H27 | 149.4° | 172.4° |
C16 | C12 | C7 | N8 | 0.6° | 5.1° |
C16 | C12 | C7 | C13 | 179.8° | 180.0° |
C16 | C12 | C7 | C6 | 179.3° | 178.1° |
C16 | C12 | C13 | C15 | 0.1° | 0.1° |
C16 | C12 | C13 | C10 | 179.7° | 179.9° |
C12 | C16 | H6 | H7 | 120.0° | 120.0° |
C12 | C16 | H6 | H8 | 120.0° | 120.0° |
C12 | C16 | H7 | H8 | 120.0° | 119.9° |
C14 | N8 | C7 | C12 | 93.7° | 69.0° |
C14 | N8 | C7 | C6 | 87.5° | 114.2° |
N8 | C14 | N17 | C18 | 148.4° | 172.3° |
C14 | N8 | C5 | H25 | 61.8° | 6.0° |
C14 | N8 | C5 | H26 | 178.2° | 123.7° |
N8 | C14 | N17 | H27 | 31.6° | 7.7° |
C7 | N8 | C14 | N17 | 19.4° | 9.5° |
N8 | C7 | C12 | C6 | 178.7° | 176.7° |
N8 | C7 | C12 | C13 | 179.7° | 174.8° |
N8 | C7 | C6 | N9 | 1.4° | 6.4° |
N8 | C7 | C6 | C11 | 179.7° | 174.0° |
C7 | N8 | C5 | H25 | 145.8° | 173.9° |
C7 | N8 | C5 | H26 | 25.8° | 56.2° |
C2 | N | C1 | N9 | 179.1° | 179.5° |
N | C2 | C3 | H23 | 179.6° | 179.9° |
C14 | N17 | C18 | C23 | 76.2° | 22.0° |
C14 | N17 | C18 | H27 | 180.0° | 180.0° |
C14 | N17 | C18 | C19 | 102.4° | 157.7° |
C26 | C24 | C21 | C22 | 66.1° | 0.0° |
C26 | C24 | C21 | C25 | 118.4° | 120.0° |
C26 | C24 | C21 | C27 | 119.2° | 120.0° |
C26 | C24 | C21 | C20 | 113.4° | 180.0° |
C26 | C24 | C25 | C27 | 117.7° | 120.0° |
C26 | C24 | C25 | H14 | 180.0° | 60.1° |
C26 | C24 | C25 | H15 | 60.0° | 60.0° |
C26 | C24 | C25 | H16 | 60.0° | 180.0° |
C24 | C26 | H17 | H18 | 120.0° | 120.0° |
C24 | C26 | H17 | H19 | 120.0° | 120.0° |
C24 | C26 | H18 | H19 | 120.0° | 120.0° |
C26 | C24 | C27 | H20 | 180.0° | 180.0° |
C26 | C24 | C27 | H21 | 60.0° | 60.0° |
C26 | C24 | C27 | H22 | 60.0° | 60.0° |
N | C1 | N9 | C6 | 179.9° | 134.6° |
C1 | N | C2 | H10 | 179.2° | 179.9° |
N | C1 | N9 | H28 | 0.0° | 45.4° |
C1 | N9 | C6 | C7 | 26.6° | 64.0° |
C1 | N9 | C6 | H28 | 180.0° | 180.0° |
C1 | N9 | C6 | C11 | 154.6° | 116.4° |
C7 | C12 | C13 | C15 | 179.9° | 179.9° |
C12 | C7 | C6 | N9 | 179.9° | 176.8° |
C12 | C7 | C6 | C11 | 1.0° | 2.8° |
C7 | C12 | C13 | C10 | 0.6° | 0.1° |
C7 | C12 | C16 | H6 | 90.1° | 90.0° |
C7 | C12 | C16 | H7 | 149.9° | 150.0° |
C7 | C12 | C16 | H8 | 29.9° | 30.0° |
C13 | C12 | C7 | C6 | 0.9° | 1.9° |
C12 | C13 | C15 | C10 | 179.6° | 180.0° |
C12 | C13 | C10 | C11 | 0.3° | 0.9° |
C12 | C13 | C10 | H1 | 179.7° | 179.0° |
C12 | C13 | C15 | H3 | 89.8° | 90.0° |
C12 | C13 | C15 | H4 | 150.2° | 150.0° |
C12 | C13 | C15 | H5 | 30.2° | 30.0° |
C13 | C12 | C16 | H6 | 90.1° | 90.0° |
C13 | C12 | C16 | H7 | 29.9° | 30.0° |
C13 | C12 | C16 | H8 | 149.9° | 150.0° |
C7 | C6 | N9 | C11 | 178.8° | 179.6° |
C7 | C6 | C11 | C10 | 0.7° | 1.8° |
C7 | C6 | C11 | H2 | 179.3° | 178.3° |
C7 | C6 | N9 | H28 | 153.4° | 116.0° |
C22 | C23 | C18 | H13 | 180.0° | 180.0° |
C23 | C22 | C21 | H12 | 180.0° | 179.9° |
C22 | C23 | C18 | N17 | 178.7° | 179.7° |
C22 | C23 | C18 | C19 | 0.1° | 0.0° |
C23 | C22 | C21 | C24 | 179.6° | 180.0° |
C23 | C22 | C21 | C20 | 0.1° | 0.0° |
C18 | C23 | C22 | C21 | 0.1° | 0.0° |
C23 | C18 | N17 | C19 | 178.7° | 179.8° |
C23 | C18 | C19 | C20 | 0.3° | 0.0° |
C23 | C18 | C19 | H9 | 179.7° | 179.9° |
C18 | C23 | C22 | H12 | 179.9° | 179.9° |
C23 | C18 | N17 | H27 | 103.7° | 158.0° |
C22 | C21 | C24 | C20 | 179.5° | 180.0° |
C22 | C21 | C24 | C25 | 52.3° | 120.0° |
C22 | C21 | C24 | C27 | 174.7° | 120.0° |
C22 | C21 | C20 | C19 | 0.1° | 0.0° |
C22 | C21 | C20 | H11 | 179.9° | 179.9° |
C21 | C22 | C23 | H13 | 179.9° | 180.0° |
C15 | C13 | C10 | C11 | 179.9° | 179.1° |
C15 | C13 | C10 | H1 | 0.1° | 1.0° |
C13 | C15 | H3 | H4 | 120.0° | 120.0° |
C13 | C15 | H3 | H5 | 120.0° | 119.9° |
C13 | C15 | H4 | H5 | 120.0° | 120.0° |
N9 | C6 | C11 | C10 | 179.7° | 177.8° |
N9 | C6 | C11 | H2 | 0.3° | 2.1° |
C6 | C11 | C10 | C13 | 0.4° | 0.0° |
C6 | C11 | C10 | H2 | 180.0° | 179.9° |
C6 | C11 | C10 | H1 | 179.6° | 179.9° |
C11 | C6 | N9 | H28 | 25.4° | 63.6° |
C13 | C10 | C11 | H1 | 180.0° | 179.9° |
C13 | C10 | C11 | H2 | 179.6° | 179.9° |
C10 | C13 | C15 | H3 | 89.8° | 90.0° |
C10 | C13 | C15 | H4 | 30.2° | 30.0° |
C10 | C13 | C15 | H5 | 150.2° | 150.0° |
N17 | C18 | C19 | C20 | 179.0° | 179.7° |
N17 | C18 | C19 | H9 | 1.0° | 0.3° |
N17 | C18 | C23 | H13 | 1.3° | 0.3° |
C18 | C19 | C20 | C21 | 0.3° | 0.0° |
C18 | C19 | C20 | H9 | 180.0° | 180.0° |
C18 | C19 | C20 | H11 | 179.7° | 180.0° |
C19 | C18 | C23 | H13 | 179.9° | 180.0° |
C19 | C18 | N17 | H27 | 77.6° | 22.3° |
C21 | C24 | C25 | C27 | 124.8° | 120.0° |
C24 | C21 | C20 | C19 | 179.4° | 180.0° |
C24 | C21 | C20 | H11 | 0.6° | 0.0° |
C24 | C21 | C22 | H12 | 0.4° | 0.0° |
C21 | C24 | C25 | H14 | 62.5° | 60.0° |
C21 | C24 | C25 | H15 | 177.5° | 180.0° |
C21 | C24 | C25 | H16 | 57.5° | 60.0° |
C21 | C24 | C26 | H17 | 180.0° | 60.1° |
C21 | C24 | C26 | H18 | 60.0° | 180.0° |
C21 | C24 | C26 | H19 | 60.0° | 59.9° |
C21 | C24 | C27 | H20 | 61.4° | 60.0° |
C21 | C24 | C27 | H21 | 58.6° | 179.9° |
C21 | C24 | C27 | H22 | 178.6° | 60.0° |
C20 | C21 | C24 | C25 | 128.2° | 60.0° |
C20 | C21 | C24 | C27 | 5.8° | 60.0° |
C21 | C20 | C19 | H11 | 180.0° | 179.9° |
C21 | C20 | C19 | H9 | 179.7° | 179.9° |
C20 | C21 | C22 | H12 | 179.9° | 179.9° |
C24 | C25 | H14 | H15 | 120.0° | 120.1° |
C24 | C25 | H14 | H16 | 120.0° | 119.9° |
C24 | C25 | H15 | H16 | 120.0° | 120.0° |
C25 | C24 | C26 | H17 | 60.2° | 179.9° |
C25 | C24 | C26 | H18 | 179.8° | 60.0° |
C25 | C24 | C26 | H19 | 59.8° | 60.1° |
C25 | C24 | C27 | H20 | 62.1° | 60.0° |
C25 | C24 | C27 | H21 | 177.9° | 59.9° |
C25 | C24 | C27 | H22 | 57.9° | 180.0° |
C27 | C24 | C25 | H14 | 62.4° | 180.0° |
C27 | C24 | C25 | H15 | 57.7° | 59.9° |
C27 | C24 | C25 | H16 | 177.6° | 60.0° |
C27 | C24 | C26 | H17 | 57.8° | 60.0° |
C27 | C24 | C26 | H18 | 62.2° | 60.0° |
C27 | C24 | C26 | H19 | 177.8° | 180.0° |
C24 | C27 | H20 | H21 | 120.0° | 120.0° |
C24 | C27 | H20 | H22 | 120.0° | 120.0° |
C24 | C27 | H21 | H22 | 120.0° | 120.1° |
H1 | C10 | C11 | H2 | 0.4° | 0.2° |
H3 | C15 | H4 | H5 | 119.9° | 120.0° |
H6 | C16 | H7 | H8 | 120.0° | 120.0° |
H9 | C19 | C20 | H11 | 0.3° | 0.0° |
H10 | C2 | C3 | H23 | 0.4° | 0.1° |
H12 | C22 | C23 | H13 | 0.1° | 0.0° |
H14 | C25 | H15 | H16 | 120.0° | 120.0° |
H17 | C26 | H18 | H19 | 120.0° | 120.0° |
H20 | C27 | H21 | H22 | 120.0° | 119.9° |
H23 | C3 | C4 | H24 | 0.2° | 0.0° |