8ZG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C04 | C05 | sing | 1.53Å | 1.53Å | |
C04 | N03 | sing | 1.47Å | 1.42Å | |
C05 | N06 | sing | 1.47Å | 1.44Å | |
C27 | C28 | sing | 1.53Å | 1.56Å | |
C27 | C02 | sing | 1.51Å | 1.52Å | |
N03 | C02 | sing | 1.35Å | 1.43Å | |
N03 | C26 | sing | 1.47Å | 1.41Å | |
C02 | O01 | doub | 1.21Å | 1.21Å | |
N06 | C07 | sing | 1.38Å | 1.47Å | |
N06 | C25 | sing | 1.47Å | 1.46Å | |
N08 | C07 | doub | 1.33Å | 1.35Å | Aromatic |
N08 | C09 | sing | 1.32Å | 1.37Å | Aromatic |
C07 | C23 | sing | 1.42Å | 1.44Å | Aromatic |
C09 | N10 | doub | 1.31Å | 1.36Å | Aromatic |
C26 | C25 | sing | 1.53Å | 1.51Å | |
C23 | C22 | doub | 1.40Å | 1.42Å | Aromatic |
C23 | C11 | sing | 1.42Å | 1.37Å | Aromatic |
C22 | C21 | sing | 1.36Å | 1.41Å | Aromatic |
N10 | C11 | sing | 1.34Å | 1.41Å | Aromatic |
C11 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
C21 | CL24 | sing | 1.74Å | 1.75Å | |
C21 | C13 | doub | 1.40Å | 1.37Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
C13 | C14 | sing | 1.48Å | 1.57Å | |
C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
C14 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C19 | F20 | sing | 1.35Å | 1.30Å | |
C15 | H1 | sing | 1.08Å | 1.08Å | |
C17 | H2 | sing | 1.08Å | 1.08Å | |
C22 | H3 | sing | 1.08Å | 1.08Å | |
C26 | H4 | sing | 1.09Å | 1.10Å | |
C26 | H5 | sing | 1.09Å | 1.10Å | |
C28 | H6 | sing | 1.09Å | 1.10Å | |
C28 | H7 | sing | 1.09Å | 1.10Å | |
C28 | H8 | sing | 1.09Å | 1.10Å | |
C04 | H9 | sing | 1.09Å | 1.10Å | |
C04 | H10 | sing | 1.09Å | 1.10Å | |
C05 | H11 | sing | 1.09Å | 1.10Å | |
C05 | H12 | sing | 1.09Å | 1.10Å | |
C09 | H13 | sing | 1.08Å | 1.08Å | |
C12 | H14 | sing | 1.08Å | 1.08Å | |
C16 | H15 | sing | 1.08Å | 1.08Å | |
C18 | H16 | sing | 1.08Å | 1.08Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
C25 | H18 | sing | 1.09Å | 1.10Å | |
C27 | H19 | sing | 1.09Å | 1.10Å | |
C27 | H20 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C05 | C04 | N03 | 116.9° | 108.6° |
C04 | C05 | N06 | 114.4° | 109.3° |
C05 | C04 | H9 | 107.6° | 109.6° |
C05 | C04 | H10 | 107.6° | 109.6° |
C04 | C05 | H11 | 108.2° | 109.5° |
C04 | C05 | H12 | 108.2° | 109.4° |
C04 | N03 | C02 | 121.5° | 120.9° |
C04 | N03 | C26 | 117.4° | 118.3° |
N03 | C04 | H9 | 107.6° | 109.6° |
N03 | C04 | H10 | 107.6° | 109.7° |
C05 | N06 | C07 | 124.5° | 111.0° |
C05 | N06 | C25 | 117.3° | 111.3° |
N06 | C05 | H11 | 108.2° | 109.6° |
N06 | C05 | H12 | 108.2° | 109.5° |
C28 | C27 | C02 | 112.2° | 109.5° |
C27 | C28 | H6 | 109.5° | 109.5° |
C27 | C28 | H7 | 109.5° | 109.4° |
C27 | C28 | H8 | 109.5° | 109.4° |
C28 | C27 | H19 | 108.8° | 109.4° |
C28 | C27 | H20 | 108.8° | 109.5° |
C27 | C02 | N03 | 119.9° | 120.0° |
C27 | C02 | O01 | 121.5° | 120.0° |
C02 | C27 | H19 | 108.8° | 109.5° |
C02 | C27 | H20 | 108.8° | 109.5° |
C02 | N03 | C26 | 121.1° | 120.9° |
N03 | C02 | O01 | 118.7° | 120.0° |
N03 | C26 | C25 | 107.8° | 108.5° |
N03 | C26 | H4 | 109.9° | 109.6° |
N03 | C26 | H5 | 109.9° | 109.8° |
C07 | N06 | C25 | 118.2° | 111.0° |
N06 | C07 | N08 | 119.5° | 120.9° |
N06 | C07 | C23 | 119.0° | 120.9° |
N06 | C25 | C26 | 110.9° | 109.4° |
N06 | C25 | H17 | 109.1° | 109.5° |
N06 | C25 | H18 | 109.1° | 109.5° |
C07 | N08 | C09 | 120.2° | 121.5° |
N08 | C07 | C23 | 121.4° | 118.3° |
N08 | C09 | N10 | 120.3° | 123.0° |
N08 | C09 | H13 | 119.9° | 118.5° |
C07 | C23 | C22 | 122.6° | 121.9° |
C07 | C23 | C11 | 117.4° | 118.1° |
C09 | N10 | C11 | 120.9° | 120.5° |
N10 | C09 | H13 | 119.9° | 118.5° |
C25 | C26 | H4 | 109.9° | 109.6° |
C25 | C26 | H5 | 109.9° | 109.6° |
C26 | C25 | H17 | 109.1° | 109.5° |
C26 | C25 | H18 | 109.1° | 109.5° |
C22 | C23 | C11 | 120.1° | 120.0° |
C23 | C22 | C21 | 120.2° | 119.9° |
C23 | C22 | H3 | 119.9° | 120.1° |
C23 | C11 | N10 | 119.9° | 118.7° |
C23 | C11 | C12 | 119.3° | 119.5° |
C22 | C21 | CL24 | 121.7° | 119.7° |
C22 | C21 | C13 | 120.0° | 120.7° |
C21 | C22 | H3 | 119.9° | 120.0° |
N10 | C11 | C12 | 120.7° | 121.8° |
C11 | C12 | C13 | 120.2° | 119.4° |
C11 | C12 | H14 | 119.9° | 120.3° |
CL24 | C21 | C13 | 118.3° | 119.6° |
C21 | C13 | C12 | 120.2° | 120.6° |
C21 | C13 | C14 | 119.6° | 119.7° |
C16 | C15 | C14 | 118.4° | 119.9° |
C15 | C16 | C17 | 121.8° | 120.2° |
C16 | C15 | H1 | 120.8° | 120.0° |
C15 | C16 | H15 | 119.1° | 119.9° |
C15 | C14 | C13 | 123.7° | 120.1° |
C15 | C14 | C19 | 119.8° | 119.7° |
C14 | C15 | H1 | 120.8° | 120.1° |
C12 | C13 | C14 | 120.1° | 119.7° |
C13 | C12 | H14 | 119.9° | 120.3° |
C13 | C14 | C19 | 116.4° | 120.1° |
C16 | C17 | C18 | 119.7° | 120.3° |
C16 | C17 | H2 | 120.2° | 119.9° |
C17 | C16 | H15 | 119.1° | 119.9° |
C14 | C19 | C18 | 121.7° | 119.8° |
C14 | C19 | F20 | 118.4° | 120.1° |
C17 | C18 | C19 | 118.5° | 120.1° |
C18 | C17 | H2 | 120.2° | 119.8° |
C17 | C18 | H16 | 120.7° | 120.0° |
C18 | C19 | F20 | 119.9° | 120.1° |
C19 | C18 | H16 | 120.7° | 119.9° |
H4 | C26 | H5 | 109.5° | 109.6° |
H6 | C28 | H7 | 109.5° | 109.5° |
H6 | C28 | H8 | 109.5° | 109.5° |
H7 | C28 | H8 | 109.5° | 109.5° |
H9 | C04 | H10 | 109.5° | 109.8° |
H11 | C05 | H12 | 109.5° | 109.5° |
H17 | C25 | H18 | 109.5° | 109.5° |
H19 | C27 | H20 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C05 | C04 | N03 | H9 | 121.1° | 119.7° |
C05 | C04 | N03 | H10 | 121.1° | 119.7° |
C04 | C05 | N06 | H11 | 120.7° | 120.0° |
C04 | C05 | N06 | H12 | 120.7° | 119.9° |
C05 | C04 | N03 | C02 | 177.3° | 128.8° |
C05 | C04 | N03 | C26 | 2.7° | 51.1° |
C04 | C05 | N06 | C07 | 163.3° | 172.8° |
C04 | C05 | N06 | C25 | 14.8° | 63.0° |
C05 | C04 | H9 | H10 | 116.7° | 120.5° |
C04 | C05 | H11 | H12 | 117.8° | 120.0° |
N03 | C04 | C05 | N06 | 31.4° | 53.7° |
C04 | N03 | C02 | C27 | 0.0° | 0.1° |
C04 | N03 | C02 | C26 | 179.9° | 179.9° |
C04 | N03 | C02 | O01 | 179.8° | 179.9° |
C04 | N03 | C26 | C25 | 49.1° | 51.1° |
C04 | N03 | C26 | H4 | 70.6° | 170.9° |
C04 | N03 | C26 | H5 | 168.9° | 68.6° |
N03 | C04 | H9 | H10 | 116.6° | 120.5° |
N03 | C04 | C05 | H11 | 152.1° | 173.8° |
N03 | C04 | C05 | H12 | 89.4° | 66.1° |
C05 | N06 | C07 | C25 | 178.1° | 124.3° |
C05 | N06 | C07 | N08 | 73.0° | 62.2° |
C05 | N06 | C07 | C23 | 109.9° | 117.8° |
C05 | N06 | C25 | C26 | 31.4° | 63.1° |
N06 | C05 | C04 | H9 | 152.4° | 66.0° |
N06 | C05 | C04 | H10 | 89.7° | 173.5° |
N06 | C05 | H11 | H12 | 117.8° | 120.1° |
C05 | N06 | C25 | H17 | 88.9° | 56.9° |
C05 | N06 | C25 | H18 | 151.6° | 176.9° |
C28 | C27 | C02 | H19 | 120.4° | 119.9° |
C28 | C27 | C02 | H20 | 120.4° | 120.0° |
C28 | C27 | C02 | N03 | 124.4° | 180.0° |
C28 | C27 | C02 | O01 | 55.8° | 0.0° |
C27 | C28 | H6 | H7 | 120.0° | 120.0° |
C27 | C28 | H6 | H8 | 120.0° | 120.0° |
C27 | C28 | H7 | H8 | 120.0° | 120.0° |
C28 | C27 | H19 | H20 | 118.7° | 120.0° |
C27 | C02 | N03 | O01 | 179.8° | 180.0° |
C27 | C02 | N03 | C26 | 180.0° | 180.0° |
C02 | C27 | C28 | H6 | 180.0° | 60.0° |
C02 | C27 | C28 | H7 | 60.0° | 60.0° |
C02 | C27 | C28 | H8 | 60.0° | 180.0° |
C02 | C27 | H19 | H20 | 118.8° | 120.0° |
C02 | N03 | C26 | C25 | 130.8° | 128.8° |
C02 | N03 | C26 | H4 | 109.4° | 9.0° |
C02 | N03 | C26 | H5 | 11.1° | 111.5° |
C02 | N03 | C04 | H9 | 61.6° | 111.6° |
C02 | N03 | C04 | H10 | 56.2° | 9.0° |
N03 | C02 | C27 | H19 | 4.0° | 60.0° |
N03 | C02 | C27 | H20 | 115.2° | 60.0° |
C26 | N03 | C02 | O01 | 0.2° | 0.0° |
N03 | C26 | C25 | N06 | 64.3° | 53.8° |
N03 | C26 | C25 | H4 | 119.7° | 119.7° |
N03 | C26 | C25 | H5 | 119.7° | 119.9° |
N03 | C26 | H4 | H5 | 120.7° | 120.6° |
C26 | N03 | C04 | H9 | 118.4° | 68.5° |
C26 | N03 | C04 | H10 | 123.7° | 170.9° |
N03 | C26 | C25 | H17 | 55.9° | 66.2° |
N03 | C26 | C25 | H18 | 175.4° | 173.8° |
O01 | C02 | C27 | H19 | 176.2° | 120.0° |
O01 | C02 | C27 | H20 | 64.6° | 120.0° |
N06 | C07 | N08 | C23 | 177.0° | 180.0° |
N06 | C07 | N08 | C09 | 177.5° | 180.0° |
C07 | N06 | C25 | C26 | 150.4° | 172.7° |
N06 | C07 | C23 | C22 | 2.4° | 0.0° |
N06 | C07 | C23 | C11 | 178.1° | 179.7° |
C07 | N06 | C05 | H11 | 42.6° | 52.7° |
C07 | N06 | C05 | H12 | 76.0° | 67.3° |
C07 | N06 | C25 | H17 | 89.4° | 67.3° |
C07 | N06 | C25 | H18 | 30.2° | 52.8° |
C25 | N06 | C07 | N08 | 105.1° | 62.2° |
C25 | N06 | C07 | C23 | 72.0° | 117.9° |
N06 | C25 | C26 | H17 | 120.2° | 120.0° |
N06 | C25 | C26 | H18 | 120.2° | 120.0° |
N06 | C25 | C26 | H4 | 55.4° | 173.5° |
N06 | C25 | C26 | H5 | 175.9° | 66.1° |
C25 | N06 | C05 | H11 | 135.5° | 176.9° |
C25 | N06 | C05 | H12 | 105.9° | 56.8° |
N06 | C25 | H17 | H18 | 119.3° | 120.1° |
C07 | N08 | C09 | N10 | 0.2° | 0.1° |
N08 | C07 | C23 | C22 | 179.5° | 180.0° |
N08 | C07 | C23 | C11 | 1.0° | 0.3° |
C07 | N08 | C09 | H13 | 179.8° | 180.0° |
C09 | N08 | C07 | C23 | 0.5° | 0.0° |
N08 | C09 | N10 | H13 | 180.0° | 179.9° |
N08 | C09 | N10 | C11 | 0.3° | 0.2° |
C07 | C23 | C22 | C11 | 179.5° | 179.7° |
C07 | C23 | C22 | C21 | 179.8° | 180.0° |
C07 | C23 | C11 | N10 | 0.9° | 0.6° |
C07 | C23 | C11 | C12 | 179.6° | 180.0° |
C07 | C23 | C22 | H3 | 0.2° | 0.1° |
C09 | N10 | C11 | C23 | 0.3° | 0.5° |
C09 | N10 | C11 | C12 | 179.0° | 179.9° |
C25 | C26 | H4 | H5 | 120.8° | 120.3° |
C26 | C25 | H17 | H18 | 119.3° | 120.1° |
C23 | C22 | C21 | H3 | 180.0° | 179.9° |
C22 | C23 | C11 | N10 | 179.6° | 179.7° |
C22 | C23 | C11 | C12 | 0.9° | 0.3° |
C23 | C22 | C21 | CL24 | 179.3° | 180.0° |
C23 | C22 | C21 | C13 | 0.8° | 0.0° |
C11 | C23 | C22 | C21 | 0.4° | 0.3° |
C23 | C11 | N10 | C12 | 178.7° | 179.4° |
C23 | C11 | C12 | C13 | 1.8° | 0.0° |
C11 | C23 | C22 | H3 | 179.6° | 179.8° |
C23 | C11 | C12 | H14 | 178.2° | 180.0° |
C22 | C21 | CL24 | C13 | 178.5° | 180.0° |
C22 | C21 | C13 | C12 | 1.8° | 0.2° |
C22 | C21 | C13 | C14 | 178.6° | 180.0° |
N10 | C11 | C12 | C13 | 179.4° | 179.4° |
C11 | N10 | C09 | H13 | 179.7° | 179.7° |
N10 | C11 | C12 | H14 | 0.6° | 0.6° |
C11 | C12 | C13 | C21 | 2.3° | 0.3° |
C11 | C12 | C13 | H14 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 179.1° | 180.0° |
CL24 | C21 | C13 | C12 | 179.6° | 179.7° |
CL24 | C21 | C13 | C14 | 2.8° | 0.0° |
CL24 | C21 | C22 | H3 | 0.7° | 0.1° |
C21 | C13 | C14 | C15 | 117.1° | 115.0° |
C21 | C13 | C12 | C14 | 176.8° | 179.8° |
C21 | C13 | C14 | C19 | 65.6° | 64.9° |
C13 | C21 | C22 | H3 | 179.2° | 179.9° |
C21 | C13 | C12 | H14 | 177.7° | 179.7° |
C16 | C15 | C14 | H1 | 180.0° | 179.8° |
C16 | C15 | C14 | C13 | 178.4° | 180.0° |
C15 | C16 | C17 | H15 | 180.0° | 179.9° |
C16 | C15 | C14 | C19 | 1.2° | 0.0° |
C15 | C16 | C17 | C18 | 0.8° | 0.1° |
C15 | C16 | C17 | H2 | 179.2° | 180.0° |
C15 | C14 | C13 | C12 | 66.0° | 64.7° |
C15 | C14 | C13 | C19 | 177.3° | 180.0° |
C14 | C15 | C16 | C17 | 0.1° | 0.0° |
C15 | C14 | C19 | C18 | 1.4° | 0.0° |
C15 | C14 | C19 | F20 | 179.8° | 180.0° |
C14 | C15 | C16 | H15 | 179.9° | 179.9° |
C12 | C13 | C14 | C19 | 111.3° | 115.3° |
C13 | C14 | C19 | C18 | 178.9° | 180.0° |
C13 | C14 | C19 | F20 | 2.3° | 0.0° |
C13 | C14 | C15 | H1 | 1.6° | 0.2° |
C14 | C13 | C12 | H14 | 0.9° | 0.0° |
C16 | C17 | C18 | H2 | 180.0° | 179.9° |
C16 | C17 | C18 | C19 | 0.6° | 0.1° |
C17 | C16 | C15 | H1 | 179.9° | 179.8° |
C16 | C17 | C18 | H16 | 179.5° | 180.0° |
C14 | C19 | C18 | C17 | 0.5° | 0.1° |
C14 | C19 | C18 | F20 | 178.8° | 180.0° |
C19 | C14 | C15 | H1 | 178.8° | 179.8° |
C14 | C19 | C18 | H16 | 179.5° | 180.0° |
C17 | C18 | C19 | H16 | 180.0° | 179.9° |
C17 | C18 | C19 | F20 | 179.3° | 180.0° |
C18 | C17 | C16 | H15 | 179.2° | 180.0° |
C19 | C18 | C17 | H2 | 179.4° | 180.0° |
F20 | C19 | C18 | H16 | 0.7° | 0.0° |
H1 | C15 | C16 | H15 | 0.1° | 0.3° |
H2 | C17 | C16 | H15 | 0.8° | 0.1° |
H2 | C17 | C18 | H16 | 0.6° | 0.1° |
H4 | C26 | C25 | H17 | 175.6° | 53.6° |
H4 | C26 | C25 | H18 | 64.8° | 66.5° |
H5 | C26 | C25 | H17 | 63.8° | 174.0° |
H5 | C26 | C25 | H18 | 55.7° | 53.9° |
H6 | C28 | H7 | H8 | 120.0° | 120.0° |
H6 | C28 | C27 | H19 | 59.6° | 60.0° |
H6 | C28 | C27 | H20 | 59.6° | 180.0° |
H7 | C28 | C27 | H19 | 60.4° | 180.0° |
H7 | C28 | C27 | H20 | 179.6° | 60.0° |
H8 | C28 | C27 | H19 | 179.6° | 60.0° |
H8 | C28 | C27 | H20 | 60.5° | 60.0° |
H9 | C04 | C05 | H11 | 86.9° | 54.1° |
H9 | C04 | C05 | H12 | 31.7° | 174.2° |
H10 | C04 | C05 | H11 | 31.0° | 66.4° |
H10 | C04 | C05 | H12 | 149.6° | 53.6° |