ZDK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C08 | doub | 1.38Å | 1.37Å | Aromatic |
C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
C08 | C07 | sing | 1.51Å | 1.56Å | |
N02 | C14 | sing | 1.35Å | 1.35Å | Aromatic |
N02 | C15 | doub | 1.31Å | 1.38Å | Aromatic |
C07 | C04 | sing | 1.51Å | 1.53Å | |
C07 | C14 | sing | 1.51Å | 1.59Å | |
C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | sing | 1.51Å | 1.56Å | |
C16 | N03 | sing | 1.47Å | 1.33Å | |
C06 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
C04 | C03 | doub | 1.38Å | 1.37Å | Aromatic |
C14 | N01 | doub | 1.30Å | 1.32Å | Aromatic |
C15 | O01 | sing | 1.34Å | 1.41Å | Aromatic |
C01 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
N01 | O01 | sing | 1.21Å | 1.40Å | Aromatic |
N03 | C21 | sing | 1.47Å | 1.32Å | |
N03 | C17 | sing | 1.47Å | 1.32Å | |
C21 | C20 | sing | 1.53Å | 1.54Å | |
C17 | C18 | sing | 1.53Å | 1.55Å | |
C20 | C19 | sing | 1.53Å | 1.52Å | |
C18 | C19 | sing | 1.53Å | 1.52Å | |
C19 | C22 | sing | 1.53Å | 1.53Å | |
C22 | O02 | sing | 1.43Å | 1.42Å | |
O02 | C23 | sing | 1.43Å | 1.43Å | |
C01 | H01 | sing | 1.08Å | 1.08Å | |
C02 | H02 | sing | 1.08Å | 1.08Å | |
C03 | H05 | sing | 1.08Å | 1.08Å | |
C05 | H03 | sing | 1.08Å | 1.08Å | |
C06 | H04 | sing | 1.08Å | 1.08Å | |
C07 | H11 | sing | 1.09Å | 1.10Å | |
C09 | H07 | sing | 1.08Å | 1.08Å | |
C10 | H08 | sing | 1.08Å | 1.08Å | |
C11 | H09 | sing | 1.08Å | 1.08Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C13 | H06 | sing | 1.08Å | 1.08Å | |
C16 | H13 | sing | 1.09Å | 1.10Å | |
C16 | H12 | sing | 1.09Å | 1.10Å | |
C17 | H15 | sing | 1.09Å | 1.10Å | |
C17 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H16 | sing | 1.09Å | 1.10Å | |
C18 | H17 | sing | 1.09Å | 1.10Å | |
C19 | H | sing | 1.09Å | 1.10Å | |
C20 | H19 | sing | 1.09Å | 1.10Å | |
C20 | H18 | sing | 1.09Å | 1.10Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C21 | H20 | sing | 1.09Å | 1.10Å | |
C22 | H23 | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C23 | H25 | sing | 1.09Å | 1.10Å | |
C23 | H26 | sing | 1.09Å | 1.10Å | |
C23 | H24 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C11 | C10 | 121.4° | 120.0° |
C11 | C12 | C13 | 118.3° | 120.0° |
C12 | C11 | H09 | 119.3° | 120.0° |
C11 | C12 | H10 | 120.9° | 120.0° |
C11 | C10 | C09 | 120.0° | 120.0° |
C11 | C10 | H08 | 120.0° | 120.0° |
C10 | C11 | H09 | 119.3° | 120.0° |
C12 | C13 | C08 | 121.2° | 120.0° |
C13 | C12 | H10 | 120.9° | 120.0° |
C12 | C13 | H06 | 119.4° | 120.0° |
C10 | C09 | C08 | 118.9° | 120.0° |
C10 | C09 | H07 | 120.5° | 120.0° |
C09 | C10 | H08 | 120.0° | 120.0° |
C13 | C08 | C09 | 120.1° | 120.0° |
C13 | C08 | C07 | 120.1° | 120.0° |
C08 | C13 | H06 | 119.4° | 120.0° |
C09 | C08 | C07 | 119.7° | 120.0° |
C08 | C09 | H07 | 120.6° | 120.0° |
C08 | C07 | C04 | 114.0° | 109.4° |
C08 | C07 | C14 | 105.4° | 109.5° |
C08 | C07 | H11 | 109.6° | 109.5° |
C14 | N02 | C15 | 107.0° | 105.6° |
N02 | C14 | C07 | 124.1° | 126.3° |
N02 | C14 | N01 | 111.6° | 107.4° |
N02 | C15 | C16 | 125.9° | 126.5° |
N02 | C15 | O01 | 107.5° | 106.9° |
C04 | C07 | C14 | 108.6° | 109.4° |
C07 | C04 | C05 | 122.3° | 120.0° |
C07 | C04 | C03 | 117.8° | 120.1° |
C04 | C07 | H11 | 110.0° | 109.5° |
C07 | C14 | N01 | 124.3° | 126.3° |
C14 | C07 | H11 | 109.2° | 109.5° |
C06 | C05 | C04 | 120.2° | 120.0° |
C05 | C06 | C01 | 121.1° | 120.0° |
C06 | C05 | H03 | 119.9° | 120.0° |
C05 | C06 | H04 | 119.4° | 120.0° |
C05 | C04 | C03 | 119.8° | 120.0° |
C04 | C05 | H03 | 119.9° | 120.0° |
C15 | C16 | N03 | 113.5° | 109.5° |
C16 | C15 | O01 | 126.5° | 126.6° |
C15 | C16 | H13 | 108.4° | 109.5° |
C15 | C16 | H12 | 108.5° | 109.5° |
C16 | N03 | C21 | 111.8° | 111.0° |
C16 | N03 | C17 | 113.1° | 111.0° |
N03 | C16 | H13 | 108.4° | 109.5° |
N03 | C16 | H12 | 108.4° | 109.5° |
C06 | C01 | C02 | 118.1° | 120.0° |
C06 | C01 | H01 | 121.0° | 120.0° |
C01 | C06 | H04 | 119.5° | 120.0° |
C04 | C03 | C02 | 119.5° | 120.0° |
C04 | C03 | H05 | 120.2° | 120.0° |
C14 | N01 | O01 | 107.7° | 110.2° |
C15 | O01 | N01 | 106.1° | 109.8° |
C01 | C02 | C03 | 121.2° | 120.0° |
C02 | C01 | H01 | 120.9° | 120.0° |
C01 | C02 | H02 | 119.4° | 119.9° |
C03 | C02 | H02 | 119.4° | 120.1° |
C02 | C03 | H05 | 120.2° | 120.0° |
C21 | N03 | C17 | 112.3° | 111.2° |
N03 | C21 | C20 | 111.3° | 109.5° |
N03 | C21 | H21 | 109.0° | 109.5° |
N03 | C21 | H20 | 109.0° | 109.4° |
N03 | C17 | C18 | 112.4° | 109.5° |
N03 | C17 | H15 | 108.7° | 109.5° |
N03 | C17 | H14 | 108.8° | 109.5° |
C21 | C20 | C19 | 112.5° | 109.3° |
C21 | C20 | H19 | 108.7° | 109.5° |
C21 | C20 | H18 | 108.7° | 109.6° |
C20 | C21 | H21 | 109.0° | 109.5° |
C20 | C21 | H20 | 109.0° | 109.5° |
C17 | C18 | C19 | 110.1° | 109.3° |
C18 | C17 | H15 | 108.7° | 109.4° |
C18 | C17 | H14 | 108.7° | 109.4° |
C17 | C18 | H16 | 109.3° | 109.5° |
C17 | C18 | H17 | 109.3° | 109.5° |
C20 | C19 | C18 | 107.1° | 109.2° |
C20 | C19 | C22 | 110.8° | 109.5° |
C20 | C19 | H | 110.1° | 109.5° |
C19 | C20 | H19 | 108.7° | 109.5° |
C19 | C20 | H18 | 108.7° | 109.5° |
C18 | C19 | C22 | 108.9° | 109.5° |
C19 | C18 | H16 | 109.3° | 109.5° |
C19 | C18 | H17 | 109.3° | 109.5° |
C18 | C19 | H | 110.0° | 109.5° |
C19 | C22 | O02 | 110.4° | 109.5° |
C22 | C19 | H | 109.9° | 109.5° |
C19 | C22 | H23 | 109.3° | 109.5° |
C19 | C22 | H22 | 109.2° | 109.4° |
C22 | O02 | C23 | 114.1° | 114.0° |
O02 | C22 | H23 | 109.2° | 109.5° |
O02 | C22 | H22 | 109.2° | 109.5° |
O02 | C23 | H25 | 109.5° | 109.5° |
O02 | C23 | H26 | 109.5° | 109.4° |
O02 | C23 | H24 | 109.5° | 109.5° |
H13 | C16 | H12 | 109.5° | 109.4° |
H15 | C17 | H14 | 109.5° | 109.5° |
H16 | C18 | H17 | 109.5° | 109.5° |
H19 | C20 | H18 | 109.5° | 109.4° |
H21 | C21 | H20 | 109.4° | 109.4° |
H23 | C22 | H22 | 109.5° | 109.4° |
H25 | C23 | H26 | 109.5° | 109.4° |
H25 | C23 | H24 | 109.4° | 109.5° |
H26 | C23 | H24 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C11 | C10 | H09 | 180.0° | 179.8° |
C11 | C12 | C13 | H10 | 180.0° | 179.8° |
C12 | C11 | C10 | C09 | 1.0° | 0.1° |
C11 | C12 | C13 | C08 | 0.2° | 0.5° |
C12 | C11 | C10 | H08 | 179.0° | 180.0° |
C11 | C12 | C13 | H06 | 179.8° | 179.9° |
C10 | C11 | C12 | C13 | 1.0° | 0.2° |
C11 | C10 | C09 | H08 | 180.0° | 179.9° |
C11 | C10 | C09 | C08 | 0.2° | 0.1° |
C11 | C10 | C09 | H07 | 179.8° | 179.9° |
C10 | C11 | C12 | H10 | 179.0° | 180.0° |
C12 | C13 | C08 | H06 | 180.0° | 179.4° |
C12 | C13 | C08 | C09 | 0.6° | 0.6° |
C12 | C13 | C08 | C07 | 178.1° | 179.7° |
C13 | C12 | C11 | H09 | 179.0° | 180.0° |
C10 | C09 | C08 | C13 | 0.6° | 0.3° |
C10 | C09 | C08 | H07 | 180.0° | 180.0° |
C10 | C09 | C08 | C07 | 178.1° | 180.0° |
C09 | C10 | C11 | H09 | 179.0° | 179.7° |
C13 | C08 | C09 | C07 | 177.6° | 179.8° |
C13 | C08 | C07 | C04 | 16.4° | 67.5° |
C13 | C08 | C07 | C14 | 135.4° | 52.4° |
C13 | C08 | C07 | H11 | 107.2° | 172.5° |
C13 | C08 | C09 | H07 | 179.4° | 179.7° |
C08 | C13 | C12 | H10 | 179.8° | 179.7° |
C09 | C08 | C07 | C04 | 161.1° | 112.2° |
C09 | C08 | C07 | C14 | 42.2° | 127.8° |
C09 | C08 | C07 | H11 | 75.2° | 7.8° |
C08 | C09 | C10 | H08 | 179.8° | 180.0° |
C09 | C08 | C13 | H06 | 179.4° | 180.0° |
C08 | C07 | C14 | N02 | 63.2° | 120.3° |
C08 | C07 | C04 | C14 | 117.1° | 120.0° |
C08 | C07 | C04 | H11 | 123.5° | 120.0° |
C08 | C07 | C14 | H11 | 117.6° | 120.1° |
C08 | C07 | C04 | C05 | 66.4° | 113.0° |
C08 | C07 | C04 | C03 | 115.5° | 67.0° |
C08 | C07 | C14 | N01 | 114.8° | 60.0° |
C07 | C08 | C09 | H07 | 1.9° | 0.0° |
C07 | C08 | C13 | H06 | 1.8° | 0.3° |
N02 | C14 | C07 | C04 | 59.3° | 119.8° |
N02 | C14 | C07 | N01 | 178.0° | 179.7° |
C14 | N02 | C15 | C16 | 177.8° | 179.9° |
C14 | N02 | C15 | O01 | 1.0° | 0.2° |
N02 | C14 | N01 | O01 | 0.1° | 0.3° |
N02 | C14 | C07 | H11 | 179.2° | 0.2° |
C15 | N02 | C14 | C07 | 177.7° | 179.9° |
N02 | C15 | C16 | O01 | 176.2° | 179.9° |
N02 | C15 | C16 | N03 | 116.1° | 90.1° |
C15 | N02 | C14 | N01 | 0.6° | 0.3° |
N02 | C15 | O01 | N01 | 1.0° | 0.0° |
N02 | C15 | C16 | H13 | 4.5° | 149.9° |
N02 | C15 | C16 | H12 | 123.3° | 29.9° |
C04 | C07 | C14 | H11 | 119.9° | 120.0° |
C07 | C04 | C05 | C06 | 179.6° | 179.8° |
C07 | C04 | C05 | C03 | 178.1° | 180.0° |
C04 | C07 | C14 | N01 | 122.7° | 60.0° |
C07 | C04 | C03 | C02 | 179.6° | 180.0° |
C07 | C04 | C03 | H05 | 0.4° | 0.0° |
C07 | C04 | C05 | H03 | 0.4° | 0.3° |
C14 | C07 | C04 | C05 | 50.8° | 127.0° |
C14 | C07 | C04 | C03 | 127.4° | 53.0° |
C07 | C14 | N01 | O01 | 178.3° | 180.0° |
C06 | C05 | C04 | H03 | 180.0° | 179.5° |
C05 | C06 | C01 | H04 | 180.0° | 179.4° |
C06 | C05 | C04 | C03 | 2.3° | 0.2° |
C05 | C06 | C01 | C02 | 2.5° | 0.6° |
C05 | C06 | C01 | H01 | 177.6° | 179.7° |
C04 | C05 | C06 | C01 | 2.8° | 0.6° |
C05 | C04 | C03 | C02 | 1.4° | 0.0° |
C05 | C04 | C03 | H05 | 178.6° | 180.0° |
C04 | C05 | C06 | H04 | 177.2° | 180.0° |
C05 | C04 | C07 | H11 | 170.1° | 7.0° |
C15 | C16 | N03 | H13 | 120.6° | 120.0° |
C15 | C16 | N03 | H12 | 120.6° | 120.0° |
C16 | C15 | O01 | N01 | 177.8° | 179.9° |
C15 | C16 | N03 | C21 | 60.2° | 170.0° |
C15 | C16 | N03 | C17 | 67.6° | 65.8° |
C15 | C16 | H13 | H12 | 118.2° | 120.0° |
N03 | C16 | C15 | O01 | 60.1° | 90.0° |
C16 | N03 | C21 | C17 | 128.3° | 124.1° |
C16 | N03 | C21 | C20 | 168.5° | 174.2° |
C16 | N03 | C17 | C18 | 167.2° | 174.1° |
N03 | C16 | H13 | H12 | 118.1° | 120.0° |
C16 | N03 | C17 | H15 | 46.8° | 65.8° |
C16 | N03 | C17 | H14 | 72.4° | 54.2° |
C16 | N03 | C21 | H21 | 71.2° | 54.1° |
C16 | N03 | C21 | H20 | 48.2° | 65.8° |
C06 | C01 | C02 | H01 | 180.0° | 179.7° |
C06 | C01 | C02 | C03 | 1.6° | 0.4° |
C06 | C01 | C02 | H02 | 178.4° | 179.7° |
C01 | C06 | C05 | H03 | 177.2° | 179.9° |
C04 | C03 | C02 | C01 | 1.2° | 0.0° |
C04 | C03 | C02 | H05 | 180.0° | 180.0° |
C04 | C03 | C02 | H02 | 178.8° | 180.0° |
C03 | C04 | C05 | H03 | 177.7° | 179.7° |
C03 | C04 | C07 | H11 | 8.0° | 173.0° |
C14 | N01 | O01 | C15 | 0.7° | 0.1° |
N01 | C14 | C07 | H11 | 2.8° | 180.0° |
O01 | C15 | C16 | H13 | 179.3° | 30.0° |
O01 | C15 | C16 | H12 | 60.5° | 149.9° |
C01 | C02 | C03 | H02 | 180.0° | 179.9° |
C01 | C02 | C03 | H05 | 178.9° | 179.9° |
C02 | C01 | C06 | H04 | 177.6° | 179.9° |
C03 | C02 | C01 | H01 | 178.4° | 180.0° |
N03 | C21 | C20 | H21 | 120.3° | 120.1° |
N03 | C21 | C20 | H20 | 120.3° | 120.0° |
C21 | N03 | C17 | C18 | 65.2° | 61.8° |
N03 | C21 | C20 | C19 | 55.1° | 59.1° |
C21 | N03 | C16 | H13 | 60.4° | 70.0° |
C21 | N03 | C16 | H12 | 179.2° | 50.0° |
C21 | N03 | C17 | H15 | 174.3° | 58.3° |
C21 | N03 | C17 | H14 | 55.2° | 178.3° |
N03 | C21 | C20 | H19 | 175.6° | 60.8° |
N03 | C21 | C20 | H18 | 65.4° | 179.2° |
N03 | C21 | H21 | H20 | 119.1° | 119.9° |
C17 | N03 | C21 | C20 | 63.2° | 61.7° |
N03 | C17 | C18 | H15 | 120.4° | 120.0° |
N03 | C17 | C18 | H14 | 120.5° | 120.0° |
N03 | C17 | C18 | C19 | 57.3° | 59.2° |
C17 | N03 | C16 | H13 | 171.8° | 54.2° |
C17 | N03 | C16 | H12 | 53.0° | 174.2° |
N03 | C17 | H15 | H14 | 118.7° | 120.0° |
N03 | C17 | C18 | H16 | 62.8° | 60.7° |
N03 | C17 | C18 | H17 | 177.4° | 179.1° |
C17 | N03 | C21 | H21 | 57.1° | 178.2° |
C17 | N03 | C21 | H20 | 176.5° | 58.3° |
C21 | C20 | C19 | H19 | 120.4° | 119.9° |
C21 | C20 | C19 | H18 | 120.4° | 120.1° |
C21 | C20 | C19 | C18 | 47.2° | 57.6° |
C21 | C20 | C19 | C22 | 165.9° | 177.5° |
C21 | C20 | C19 | H | 72.4° | 62.3° |
C21 | C20 | H19 | H18 | 118.6° | 120.1° |
C20 | C21 | H21 | H20 | 119.2° | 120.0° |
C17 | C18 | C19 | C20 | 47.2° | 57.6° |
C17 | C18 | C19 | H16 | 120.1° | 119.9° |
C17 | C18 | C19 | H17 | 120.1° | 120.0° |
C17 | C18 | C19 | C22 | 167.0° | 177.5° |
C18 | C17 | H15 | H14 | 118.7° | 119.9° |
C17 | C18 | H16 | H17 | 119.7° | 120.1° |
C17 | C18 | C19 | H | 72.5° | 62.3° |
C20 | C19 | C18 | C22 | 119.8° | 119.9° |
C20 | C19 | C18 | H | 119.7° | 119.9° |
C20 | C19 | C22 | H | 121.9° | 120.2° |
C20 | C19 | C22 | O02 | 94.2° | 65.3° |
C20 | C19 | C18 | H16 | 72.9° | 62.3° |
C20 | C19 | C18 | H17 | 167.3° | 177.6° |
C19 | C20 | H19 | H18 | 118.7° | 120.1° |
C19 | C20 | C21 | H21 | 65.2° | 179.2° |
C19 | C20 | C21 | H20 | 175.4° | 60.9° |
C20 | C19 | C22 | H23 | 26.0° | 54.8° |
C20 | C19 | C22 | H22 | 145.7° | 174.7° |
C18 | C19 | C22 | H | 120.6° | 120.1° |
C18 | C19 | C22 | O02 | 148.3° | 175.0° |
C19 | C18 | C17 | H15 | 177.7° | 60.9° |
C19 | C18 | C17 | H14 | 63.2° | 179.2° |
C19 | C18 | H16 | H17 | 119.7° | 120.1° |
C18 | C19 | C20 | H19 | 167.7° | 62.3° |
C18 | C19 | C20 | H18 | 73.2° | 177.7° |
C18 | C19 | C22 | H23 | 91.6° | 65.0° |
C18 | C19 | C22 | H22 | 28.2° | 55.0° |
C19 | C22 | O02 | H23 | 120.1° | 120.0° |
C19 | C22 | O02 | H22 | 120.1° | 120.0° |
C19 | C22 | O02 | C23 | 173.4° | 180.0° |
C22 | C19 | C18 | H16 | 46.9° | 57.6° |
C22 | C19 | C18 | H17 | 72.9° | 62.5° |
C22 | C19 | C20 | H19 | 73.7° | 57.6° |
C22 | C19 | C20 | H18 | 45.4° | 62.4° |
C19 | C22 | H23 | H22 | 119.6° | 119.9° |
O02 | C22 | C19 | H | 27.7° | 54.8° |
O02 | C22 | H23 | H22 | 119.6° | 120.0° |
C22 | O02 | C23 | H25 | 180.0° | 59.9° |
C22 | O02 | C23 | H26 | 60.0° | 60.0° |
C22 | O02 | C23 | H24 | 60.0° | 180.0° |
C23 | O02 | C22 | H23 | 66.4° | 59.9° |
C23 | O02 | C22 | H22 | 53.3° | 60.1° |
O02 | C23 | H25 | H26 | 120.1° | 119.9° |
O02 | C23 | H25 | H24 | 120.0° | 120.0° |
O02 | C23 | H26 | H24 | 120.0° | 120.0° |
H01 | C01 | C02 | H02 | 1.6° | 0.0° |
H01 | C01 | C06 | H04 | 2.4° | 0.3° |
H02 | C02 | C03 | H05 | 1.1° | 0.0° |
H03 | C05 | C06 | H04 | 2.8° | 0.5° |
H07 | C09 | C10 | H08 | 0.2° | 0.0° |
H08 | C10 | C11 | H09 | 1.0° | 0.2° |
H09 | C11 | C12 | H10 | 1.0° | 0.2° |
H10 | C12 | C13 | H06 | 0.2° | 0.3° |
H15 | C17 | C18 | H16 | 57.6° | 179.2° |
H15 | C17 | C18 | H17 | 62.2° | 59.1° |
H14 | C17 | C18 | H16 | 176.7° | 59.3° |
H14 | C17 | C18 | H17 | 56.9° | 60.9° |
H16 | C18 | C19 | H | 167.4° | 177.7° |
H17 | C18 | C19 | H | 47.6° | 57.6° |
H | C19 | C20 | H19 | 48.1° | 177.8° |
H | C19 | C20 | H18 | 167.2° | 57.8° |
H | C19 | C22 | H23 | 147.9° | 174.9° |
H | C19 | C22 | H22 | 92.4° | 65.2° |
H19 | C20 | C21 | H21 | 55.3° | 59.3° |
H19 | C20 | C21 | H20 | 64.1° | 179.2° |
H18 | C20 | C21 | H21 | 174.4° | 60.8° |
H18 | C20 | C21 | H20 | 54.9° | 59.2° |
H25 | C23 | H26 | H24 | 119.9° | 120.1° |