ZZL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C13 | C12 | sing | 1.50Å | 1.54Å | |
C13 | N14 | sing | 1.46Å | 1.43Å | |
C15 | C24 | sing | 1.47Å | 1.51Å | |
C15 | N14 | doub | 1.28Å | 1.26Å | |
C15 | C16 | sing | 1.48Å | 1.52Å | |
C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
C17 | F18 | sing | 1.35Å | 1.36Å | |
C17 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
C22 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
C22 | F23 | sing | 1.35Å | 1.36Å | |
C24 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
C24 | C30 | doub | 1.40Å | 1.40Å | Aromatic |
C26 | C28 | sing | 1.39Å | 1.41Å | Aromatic |
C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
C26 | CL1 | sing | 1.74Å | 1.79Å | |
C28 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
O01 | C02 | doub | 1.22Å | 1.18Å | |
C02 | O03 | sing | 1.35Å | 1.40Å | |
C02 | C04 | sing | 1.47Å | 1.52Å | |
C04 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
C04 | C34 | doub | 1.40Å | 1.39Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
C06 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
C07 | N08 | sing | 1.39Å | 1.44Å | |
C07 | C33 | doub | 1.39Å | 1.39Å | Aromatic |
N08 | C09 | sing | 1.39Å | 1.44Å | |
C09 | N10 | doub | 1.33Å | 1.39Å | Aromatic |
C09 | N32 | sing | 1.32Å | 1.39Å | Aromatic |
N10 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
C11 | C12 | doub | 1.39Å | 1.36Å | Aromatic |
C12 | C31 | sing | 1.39Å | 1.41Å | Aromatic |
C29 | C30 | sing | 1.40Å | 1.40Å | Aromatic |
C30 | C31 | sing | 1.48Å | 1.41Å | Aromatic |
C31 | N32 | doub | 1.34Å | 1.32Å | Aromatic |
C33 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C28 | H28 | sing | 1.08Å | 1.08Å | |
C29 | H29 | sing | 1.08Å | 1.08Å | |
O03 | H03 | sing | 0.97Å | 0.95Å | |
C05 | H05 | sing | 1.08Å | 1.08Å | |
C34 | H34 | sing | 1.08Å | 1.08Å | |
C06 | H06 | sing | 1.08Å | 1.08Å | |
N08 | H08 | sing | 0.97Å | 1.00Å | |
C33 | H33 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C13 | N14 | 108.8° | 109.5° |
C13 | C12 | C11 | 115.9° | 119.4° |
C13 | C12 | C31 | 122.2° | 121.8° |
C12 | C13 | H131 | 109.7° | 109.5° |
C12 | C13 | H132 | 109.8° | 109.5° |
C13 | N14 | C15 | 126.6° | 122.6° |
N14 | C13 | H131 | 109.7° | 109.5° |
N14 | C13 | H132 | 109.8° | 109.4° |
C24 | C15 | N14 | 128.2° | 125.5° |
C24 | C15 | C16 | 110.2° | 117.3° |
C15 | C24 | C25 | 119.9° | 117.4° |
C15 | C24 | C30 | 119.2° | 123.4° |
N14 | C15 | C16 | 121.6° | 117.3° |
C15 | C16 | C17 | 119.9° | 120.2° |
C15 | C16 | C22 | 120.8° | 120.1° |
C16 | C17 | F18 | 119.0° | 120.1° |
C16 | C17 | C19 | 120.9° | 119.8° |
C17 | C16 | C22 | 119.3° | 119.7° |
F18 | C17 | C19 | 120.0° | 120.1° |
C17 | C19 | C20 | 119.8° | 120.1° |
C17 | C19 | H19 | 120.1° | 119.9° |
C21 | C20 | C19 | 119.6° | 120.4° |
C20 | C21 | C22 | 120.3° | 120.2° |
C21 | C20 | H20 | 120.2° | 119.8° |
C20 | C21 | H21 | 119.9° | 119.9° |
C20 | C19 | H19 | 120.1° | 119.9° |
C19 | C20 | H20 | 120.2° | 119.8° |
C21 | C22 | C16 | 120.1° | 119.8° |
C21 | C22 | F23 | 119.8° | 120.1° |
C22 | C21 | H21 | 119.8° | 119.9° |
C16 | C22 | F23 | 120.1° | 120.1° |
C25 | C24 | C30 | 120.9° | 119.2° |
C24 | C25 | C26 | 119.1° | 120.6° |
C24 | C25 | H25 | 120.5° | 119.7° |
C24 | C30 | C29 | 120.8° | 119.5° |
C24 | C30 | C31 | 126.4° | 123.3° |
C28 | C26 | C25 | 120.2° | 120.2° |
C28 | C26 | CL1 | 121.9° | 119.9° |
C26 | C28 | C29 | 120.5° | 120.1° |
C26 | C28 | H28 | 119.8° | 120.0° |
C25 | C26 | CL1 | 117.8° | 119.9° |
C26 | C25 | H25 | 120.5° | 119.7° |
C28 | C29 | C30 | 118.6° | 120.6° |
C29 | C28 | H28 | 119.8° | 119.9° |
C28 | C29 | H29 | 120.7° | 119.7° |
O01 | C02 | O03 | 120.6° | 120.0° |
O01 | C02 | C04 | 119.2° | 120.0° |
O03 | C02 | C04 | 120.2° | 120.0° |
C02 | O03 | H03 | 109.5° | 117.0° |
C02 | C04 | C05 | 118.9° | 120.1° |
C02 | C04 | C34 | 120.2° | 120.1° |
C05 | C04 | C34 | 120.9° | 119.8° |
C04 | C05 | C06 | 119.5° | 120.0° |
C04 | C05 | H05 | 120.2° | 120.0° |
C04 | C34 | C33 | 119.7° | 120.0° |
C04 | C34 | H34 | 120.1° | 120.0° |
C05 | C06 | C07 | 119.3° | 120.0° |
C06 | C05 | H05 | 120.3° | 120.0° |
C05 | C06 | H06 | 120.4° | 120.0° |
C06 | C07 | N08 | 118.2° | 119.9° |
C06 | C07 | C33 | 121.4° | 120.2° |
C07 | C06 | H06 | 120.4° | 120.0° |
N08 | C07 | C33 | 120.2° | 119.9° |
C07 | N08 | C09 | 136.4° | 120.0° |
C07 | N08 | H08 | 111.8° | 120.0° |
C07 | C33 | C34 | 119.2° | 120.0° |
C07 | C33 | H33 | 120.4° | 119.9° |
N08 | C09 | N10 | 119.4° | 119.1° |
N08 | C09 | N32 | 118.6° | 119.2° |
C09 | N08 | H08 | 111.8° | 120.0° |
N10 | C09 | N32 | 122.0° | 121.7° |
C09 | N10 | C11 | 119.4° | 120.8° |
C09 | N32 | C31 | 117.9° | 120.7° |
N10 | C11 | C12 | 118.7° | 119.1° |
N10 | C11 | H11 | 120.7° | 120.4° |
C11 | C12 | C31 | 121.8° | 118.8° |
C12 | C11 | H11 | 120.7° | 120.4° |
C12 | C31 | C30 | 127.2° | 122.5° |
C12 | C31 | N32 | 120.2° | 118.8° |
C29 | C30 | C31 | 112.7° | 117.2° |
C30 | C29 | H29 | 120.7° | 119.7° |
C30 | C31 | N32 | 112.5° | 118.7° |
C33 | C34 | H34 | 120.1° | 120.0° |
C34 | C33 | H33 | 120.4° | 120.0° |
H131 | C13 | H132 | 109.0° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C13 | N14 | H131 | 120.0° | 120.1° |
C12 | C13 | N14 | H132 | 120.2° | 120.0° |
C12 | C13 | N14 | C15 | 60.7° | 65.3° |
C13 | C12 | C11 | N10 | 177.7° | 179.4° |
C13 | C12 | C11 | C31 | 177.8° | 179.9° |
C13 | C12 | C31 | C30 | 3.0° | 1.3° |
C13 | C12 | C31 | N32 | 176.9° | 179.1° |
C12 | C13 | H131 | H132 | 120.3° | 120.0° |
C13 | C12 | C11 | H11 | 2.3° | 0.6° |
C13 | N14 | C15 | C24 | 0.8° | 0.6° |
C13 | N14 | C15 | C16 | 179.4° | 179.5° |
N14 | C13 | C12 | C11 | 124.1° | 116.1° |
N14 | C13 | C12 | C31 | 58.1° | 63.8° |
N14 | C13 | H131 | H132 | 120.3° | 120.0° |
C24 | C15 | N14 | C16 | 178.5° | 179.9° |
C24 | C15 | C16 | C17 | 112.2° | 90.0° |
C24 | C15 | C16 | C22 | 69.1° | 90.0° |
C15 | C24 | C25 | C30 | 177.1° | 179.9° |
C15 | C24 | C25 | C26 | 177.8° | 179.8° |
C15 | C24 | C30 | C29 | 177.6° | 179.8° |
C15 | C24 | C30 | C31 | 7.3° | 0.4° |
C15 | C24 | C25 | H25 | 2.2° | 0.2° |
N14 | C15 | C16 | C17 | 69.0° | 90.0° |
N14 | C15 | C16 | C22 | 109.7° | 90.1° |
N14 | C15 | C24 | C25 | 142.0° | 139.0° |
N14 | C15 | C24 | C30 | 40.8° | 41.1° |
C15 | N14 | C13 | H131 | 179.3° | 174.6° |
C15 | N14 | C13 | H132 | 59.6° | 54.7° |
C15 | C16 | C17 | C22 | 178.7° | 179.9° |
C15 | C16 | C17 | F18 | 4.3° | 0.1° |
C15 | C16 | C17 | C19 | 178.4° | 179.7° |
C15 | C16 | C22 | C21 | 178.6° | 179.4° |
C15 | C16 | C22 | F23 | 3.7° | 0.1° |
C16 | C15 | C24 | C25 | 39.3° | 40.9° |
C16 | C15 | C24 | C30 | 137.8° | 139.0° |
C16 | C17 | F18 | C19 | 177.3° | 179.8° |
C16 | C17 | C19 | C20 | 0.5° | 0.1° |
C17 | C16 | C22 | C21 | 0.1° | 0.5° |
C17 | C16 | C22 | F23 | 177.6° | 180.0° |
C16 | C17 | C19 | H19 | 179.5° | 179.9° |
F18 | C17 | C19 | C20 | 176.8° | 179.7° |
F18 | C17 | C16 | C22 | 177.0° | 180.0° |
F18 | C17 | C19 | H19 | 3.2° | 0.3° |
C17 | C19 | C20 | C21 | 0.5° | 0.1° |
C17 | C19 | C20 | H19 | 180.0° | 180.0° |
C19 | C17 | C16 | C22 | 0.3° | 0.2° |
C17 | C19 | C20 | H20 | 179.5° | 179.7° |
C21 | C20 | C19 | H20 | 180.0° | 179.8° |
C20 | C21 | C22 | H21 | 180.0° | 179.7° |
C20 | C21 | C22 | C16 | 0.0° | 0.5° |
C20 | C21 | C22 | F23 | 177.6° | 180.0° |
C21 | C20 | C19 | H19 | 179.5° | 180.0° |
C19 | C20 | C21 | C22 | 0.2° | 0.2° |
C19 | C20 | C21 | H21 | 179.8° | 180.0° |
C21 | C22 | C16 | F23 | 177.7° | 179.5° |
C22 | C21 | C20 | H20 | 179.8° | 180.0° |
C16 | C22 | C21 | H21 | 180.0° | 179.7° |
F23 | C22 | C21 | H21 | 2.4° | 0.2° |
C24 | C25 | C26 | C28 | 0.7° | 0.1° |
C24 | C25 | C26 | H25 | 180.0° | 179.9° |
C24 | C25 | C26 | CL1 | 178.3° | 180.0° |
C25 | C24 | C30 | C29 | 0.5° | 0.1° |
C25 | C24 | C30 | C31 | 175.6° | 179.7° |
C30 | C24 | C25 | C26 | 0.7° | 0.0° |
C24 | C30 | C29 | C28 | 0.2° | 0.1° |
C24 | C30 | C31 | C12 | 27.2° | 38.5° |
C24 | C30 | C29 | C31 | 175.8° | 179.8° |
C24 | C30 | C31 | N32 | 152.9° | 141.8° |
C30 | C24 | C25 | H25 | 179.3° | 179.9° |
C24 | C30 | C29 | H29 | 179.8° | 179.9° |
C28 | C26 | C25 | CL1 | 178.9° | 179.9° |
C26 | C28 | C29 | H28 | 180.0° | 180.0° |
C26 | C28 | C29 | C30 | 0.2° | 0.1° |
C28 | C26 | C25 | H25 | 179.3° | 180.0° |
C26 | C28 | C29 | H29 | 179.8° | 180.0° |
C25 | C26 | C28 | C29 | 0.4° | 0.1° |
C25 | C26 | C28 | H28 | 179.6° | 179.9° |
CL1 | C26 | C28 | C29 | 178.5° | 179.9° |
CL1 | C26 | C25 | H25 | 1.8° | 0.0° |
CL1 | C26 | C28 | H28 | 1.5° | 0.1° |
C28 | C29 | C30 | H29 | 180.0° | 179.9° |
C28 | C29 | C30 | C31 | 176.0° | 179.7° |
O01 | C02 | O03 | C04 | 179.8° | 180.0° |
O01 | C02 | C04 | C05 | 0.6° | 0.0° |
O01 | C02 | C04 | C34 | 179.9° | 179.7° |
O01 | C02 | O03 | H03 | 0.0° | 0.1° |
O03 | C02 | C04 | C05 | 179.7° | 180.0° |
O03 | C02 | C04 | C34 | 0.1° | 0.3° |
C02 | C04 | C05 | C34 | 179.5° | 179.7° |
C02 | C04 | C05 | C06 | 179.9° | 180.0° |
C02 | C04 | C34 | C33 | 179.7° | 179.8° |
C04 | C02 | O03 | H03 | 179.8° | 179.9° |
C02 | C04 | C05 | H05 | 0.1° | 0.0° |
C02 | C04 | C34 | H34 | 0.3° | 0.0° |
C04 | C05 | C06 | H05 | 180.0° | 180.0° |
C04 | C05 | C06 | C07 | 0.3° | 0.0° |
C05 | C04 | C34 | C33 | 0.2° | 0.5° |
C05 | C04 | C34 | H34 | 179.9° | 179.8° |
C04 | C05 | C06 | H06 | 179.7° | 180.0° |
C34 | C04 | C05 | C06 | 0.5° | 0.3° |
C04 | C34 | C33 | C07 | 0.5° | 0.5° |
C04 | C34 | C33 | H34 | 180.0° | 179.7° |
C34 | C04 | C05 | H05 | 179.5° | 179.8° |
C04 | C34 | C33 | H33 | 179.5° | 179.7° |
C05 | C06 | C07 | H06 | 180.0° | 179.9° |
C05 | C06 | C07 | N08 | 175.6° | 179.9° |
C05 | C06 | C07 | C33 | 0.4° | 0.1° |
C06 | C07 | N08 | C33 | 175.3° | 179.9° |
C06 | C07 | N08 | C09 | 26.9° | 33.7° |
C06 | C07 | C33 | C34 | 0.8° | 0.2° |
C07 | C06 | C05 | H05 | 179.7° | 179.9° |
C06 | C07 | N08 | H08 | 153.1° | 146.3° |
C06 | C07 | C33 | H33 | 179.2° | 180.0° |
C07 | N08 | C09 | H08 | 180.0° | 179.9° |
C07 | N08 | C09 | N10 | 167.1° | 5.5° |
C07 | N08 | C09 | N32 | 10.8° | 174.4° |
N08 | C07 | C33 | C34 | 175.9° | 179.7° |
N08 | C07 | C06 | H06 | 4.4° | 0.1° |
N08 | C07 | C33 | H33 | 4.1° | 0.1° |
C33 | C07 | N08 | C09 | 148.4° | 146.4° |
C07 | C33 | C34 | H33 | 180.0° | 179.8° |
C07 | C33 | C34 | H34 | 179.5° | 179.8° |
C33 | C07 | C06 | H06 | 179.6° | 180.0° |
C33 | C07 | N08 | H08 | 31.6° | 33.5° |
N08 | C09 | N10 | N32 | 177.8° | 179.9° |
N08 | C09 | N10 | C11 | 178.1° | 179.7° |
N08 | C09 | N32 | C31 | 178.7° | 179.9° |
C09 | N10 | C11 | C12 | 0.1° | 0.2° |
N10 | C09 | N32 | C31 | 0.9° | 0.0° |
N10 | C09 | N08 | H08 | 12.9° | 174.4° |
C09 | N10 | C11 | H11 | 179.8° | 179.9° |
N32 | C09 | N10 | C11 | 0.2° | 0.4° |
C09 | N32 | C31 | C12 | 1.1° | 0.6° |
C09 | N32 | C31 | C30 | 179.0° | 179.1° |
N32 | C09 | N08 | H08 | 169.2° | 5.7° |
N10 | C11 | C12 | H11 | 180.0° | 180.0° |
N10 | C11 | C12 | C31 | 0.1° | 0.4° |
C11 | C12 | C31 | C30 | 179.3° | 178.9° |
C11 | C12 | C31 | N32 | 0.8° | 0.8° |
C11 | C12 | C13 | H131 | 4.1° | 4.0° |
C11 | C12 | C13 | H132 | 115.7° | 124.0° |
C12 | C31 | C30 | C29 | 148.2° | 141.3° |
C12 | C31 | C30 | N32 | 179.9° | 179.7° |
C31 | C12 | C13 | H131 | 178.1° | 176.1° |
C31 | C12 | C13 | H132 | 62.1° | 56.1° |
C31 | C12 | C11 | H11 | 179.9° | 179.5° |
C29 | C30 | C31 | N32 | 31.7° | 38.4° |
C30 | C29 | C28 | H28 | 179.8° | 179.9° |
C31 | C30 | C29 | H29 | 4.0° | 0.3° |
H19 | C19 | C20 | H20 | 0.5° | 0.3° |
H20 | C20 | C21 | H21 | 0.2° | 0.2° |
H28 | C28 | C29 | H29 | 0.2° | 0.0° |
H05 | C05 | C06 | H06 | 0.3° | 0.0° |
H34 | C34 | C33 | H33 | 0.5° | 0.0° |