ZQW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C22 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
C22 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
C18 | C17 | doub | 1.41Å | 1.40Å | Aromatic |
C18 | C13 | sing | 1.36Å | 1.39Å | Aromatic |
C21 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
C17 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
C20 | C19 | doub | 1.36Å | 1.38Å | Aromatic |
C16 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
C16 | C15 | doub | 1.42Å | 1.44Å | Aromatic |
C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
C15 | C23 | sing | 1.47Å | 1.50Å | |
C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | O24 | doub | 1.22Å | 1.22Å | |
C23 | N25 | sing | 1.35Å | 1.33Å | |
C05 | C06 | doub | 1.39Å | 1.37Å | Aromatic |
C01 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
C06 | O35 | sing | 1.36Å | 1.37Å | |
N25 | C26 | sing | 1.47Å | 1.49Å | |
O35 | C10 | sing | 1.36Å | 1.38Å | |
C29 | C30 | sing | 1.51Å | 1.54Å | |
C29 | C28 | sing | 1.53Å | 1.54Å | |
O31 | C30 | doub | 1.21Å | 1.31Å | |
C26 | C28 | sing | 1.53Å | 1.52Å | |
C26 | C27 | sing | 1.51Å | 1.55Å | |
C30 | O32 | sing | 1.34Å | 1.24Å | |
N33 | C27 | sing | 1.35Å | 1.38Å | |
N33 | C11 | sing | 1.40Å | 1.46Å | |
C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
C27 | O34 | doub | 1.21Å | 1.23Å | |
C09 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
C02 | H1 | sing | 1.08Å | 1.08Å | |
C04 | H2 | sing | 1.08Å | 1.08Å | |
C05 | H3 | sing | 1.08Å | 1.08Å | |
C07 | H4 | sing | 1.08Å | 1.08Å | |
C09 | H5 | sing | 1.08Å | 1.08Å | |
C12 | H6 | sing | 1.08Å | 1.08Å | |
C13 | H7 | sing | 1.08Å | 1.08Å | |
C14 | H8 | sing | 1.08Å | 1.08Å | |
C19 | H9 | sing | 1.08Å | 1.08Å | |
C20 | H10 | sing | 1.08Å | 1.08Å | |
C21 | H11 | sing | 1.08Å | 1.08Å | |
C22 | H12 | sing | 1.08Å | 1.08Å | |
C28 | H13 | sing | 1.09Å | 1.10Å | |
C28 | H14 | sing | 1.09Å | 1.10Å | |
C01 | H15 | sing | 1.08Å | 1.08Å | |
C03 | H16 | sing | 1.08Å | 1.08Å | |
C08 | H17 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C26 | H19 | sing | 1.09Å | 1.10Å | |
C29 | H20 | sing | 1.09Å | 1.10Å | |
C29 | H21 | sing | 1.09Å | 1.10Å | |
N25 | H22 | sing | 0.97Å | 1.00Å | |
N33 | H23 | sing | 0.97Å | 1.00Å | |
O32 | H24 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C21 | C22 | C17 | 122.4° | 119.7° |
C22 | C21 | C20 | 119.5° | 120.9° |
C22 | C21 | H11 | 120.3° | 119.5° |
C21 | C22 | H12 | 118.8° | 120.2° |
C22 | C17 | C18 | 122.0° | 121.1° |
C22 | C17 | C16 | 118.7° | 119.3° |
C17 | C22 | H12 | 118.8° | 120.1° |
C17 | C18 | C13 | 120.6° | 120.1° |
C18 | C17 | C16 | 119.3° | 119.5° |
C17 | C18 | H18 | 119.7° | 120.0° |
C18 | C13 | C14 | 120.7° | 121.2° |
C18 | C13 | H7 | 119.6° | 119.4° |
C13 | C18 | H18 | 119.7° | 119.9° |
C21 | C20 | C19 | 120.0° | 121.0° |
C21 | C20 | H10 | 120.0° | 119.5° |
C20 | C21 | H11 | 120.3° | 119.6° |
C17 | C16 | C19 | 117.3° | 119.5° |
C17 | C16 | C15 | 119.2° | 119.3° |
C13 | C14 | C15 | 120.7° | 120.6° |
C14 | C13 | H7 | 119.7° | 119.4° |
C13 | C14 | H8 | 119.6° | 119.7° |
C20 | C19 | C16 | 122.2° | 119.7° |
C20 | C19 | H9 | 118.9° | 120.2° |
C19 | C20 | H10 | 120.0° | 119.5° |
C19 | C16 | C15 | 123.5° | 121.2° |
C16 | C19 | H9 | 118.9° | 120.2° |
C16 | C15 | C14 | 119.4° | 119.3° |
C16 | C15 | C23 | 122.3° | 120.3° |
C14 | C15 | C23 | 118.2° | 120.4° |
C15 | C14 | H8 | 119.6° | 119.7° |
C15 | C23 | O24 | 118.7° | 120.0° |
C15 | C23 | N25 | 122.1° | 120.0° |
C04 | C03 | C02 | 120.2° | 120.1° |
C03 | C04 | C05 | 120.8° | 120.1° |
C03 | C04 | H2 | 119.6° | 119.9° |
C04 | C03 | H16 | 119.9° | 119.9° |
C03 | C02 | C01 | 118.9° | 120.1° |
C03 | C02 | H1 | 120.5° | 120.0° |
C02 | C03 | H16 | 119.9° | 120.0° |
C04 | C05 | C06 | 118.5° | 119.9° |
C05 | C04 | H2 | 119.6° | 120.0° |
C04 | C05 | H3 | 120.7° | 120.1° |
C02 | C01 | C06 | 120.0° | 120.0° |
C01 | C02 | H1 | 120.5° | 120.0° |
C02 | C01 | H15 | 120.0° | 120.0° |
O24 | C23 | N25 | 119.2° | 120.0° |
C23 | N25 | C26 | 124.4° | 120.0° |
C23 | N25 | H22 | 117.8° | 120.0° |
C05 | C06 | C01 | 121.5° | 119.8° |
C05 | C06 | O35 | 119.3° | 120.1° |
C06 | C05 | H3 | 120.8° | 120.0° |
C01 | C06 | O35 | 119.1° | 120.1° |
C06 | C01 | H15 | 120.0° | 120.0° |
C06 | O35 | C10 | 120.3° | 118.0° |
N25 | C26 | C28 | 111.6° | 109.5° |
N25 | C26 | C27 | 122.5° | 109.5° |
N25 | C26 | H19 | 103.3° | 109.4° |
C26 | N25 | H22 | 117.8° | 120.0° |
O35 | C10 | C09 | 117.5° | 120.1° |
O35 | C10 | C11 | 118.2° | 120.1° |
C30 | C29 | C28 | 110.7° | 109.5° |
C29 | C30 | O31 | 116.0° | 120.0° |
C29 | C30 | O32 | 121.0° | 120.0° |
C30 | C29 | H20 | 109.2° | 109.4° |
C30 | C29 | H21 | 109.2° | 109.5° |
C29 | C28 | C26 | 111.5° | 109.5° |
C29 | C28 | H13 | 109.0° | 109.5° |
C29 | C28 | H14 | 108.9° | 109.5° |
C28 | C29 | H20 | 109.2° | 109.5° |
C28 | C29 | H21 | 109.2° | 109.5° |
O31 | C30 | O32 | 123.0° | 120.0° |
C28 | C26 | C27 | 111.2° | 109.5° |
C26 | C28 | H13 | 108.9° | 109.5° |
C26 | C28 | H14 | 109.0° | 109.4° |
C28 | C26 | H19 | 102.9° | 109.5° |
C26 | C27 | N33 | 123.0° | 120.0° |
C26 | C27 | O34 | 111.8° | 120.0° |
C27 | C26 | H19 | 102.7° | 109.5° |
C30 | O32 | H24 | 109.5° | 117.0° |
C27 | N33 | C11 | 126.8° | 120.0° |
N33 | C27 | O34 | 125.3° | 120.0° |
C27 | N33 | H23 | 116.7° | 120.0° |
N33 | C11 | C10 | 121.2° | 120.1° |
N33 | C11 | C12 | 123.6° | 120.1° |
C11 | N33 | H23 | 116.6° | 120.0° |
C09 | C10 | C11 | 124.3° | 119.8° |
C10 | C09 | C08 | 118.6° | 120.1° |
C10 | C09 | H5 | 120.7° | 120.0° |
C10 | C11 | C12 | 115.1° | 119.8° |
C09 | C08 | C07 | 119.7° | 120.2° |
C08 | C09 | H5 | 120.7° | 120.0° |
C09 | C08 | H17 | 120.1° | 119.9° |
C11 | C12 | C07 | 121.6° | 120.0° |
C11 | C12 | H6 | 119.2° | 120.0° |
C08 | C07 | C12 | 120.6° | 120.2° |
C08 | C07 | H4 | 119.7° | 119.9° |
C07 | C08 | H17 | 120.1° | 119.9° |
C12 | C07 | H4 | 119.7° | 119.9° |
C07 | C12 | H6 | 119.2° | 120.0° |
H13 | C28 | H14 | 109.5° | 109.4° |
H20 | C29 | H21 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C21 | C22 | C17 | H12 | 180.0° | 179.9° |
C21 | C22 | C17 | C18 | 179.9° | 179.7° |
C22 | C21 | C20 | H11 | 180.0° | 180.0° |
C21 | C22 | C17 | C16 | 0.1° | 0.0° |
C22 | C21 | C20 | C19 | 0.0° | 0.0° |
C22 | C21 | C20 | H10 | 180.0° | 180.0° |
C22 | C17 | C18 | C16 | 179.8° | 179.8° |
C22 | C17 | C18 | C13 | 180.0° | 179.8° |
C17 | C22 | C21 | C20 | 0.1° | 0.0° |
C22 | C17 | C16 | C19 | 0.0° | 0.0° |
C22 | C17 | C16 | C15 | 179.2° | 180.0° |
C17 | C22 | C21 | H11 | 179.9° | 180.0° |
C22 | C17 | C18 | H18 | 0.0° | 0.0° |
C17 | C18 | C13 | H18 | 180.0° | 179.7° |
C17 | C18 | C13 | C14 | 0.2° | 0.5° |
C18 | C17 | C16 | C19 | 179.8° | 179.7° |
C18 | C17 | C16 | C15 | 0.6° | 0.2° |
C17 | C18 | C13 | H7 | 179.8° | 179.8° |
C18 | C17 | C22 | H12 | 0.1° | 0.3° |
C13 | C18 | C17 | C16 | 0.2° | 0.4° |
C18 | C13 | C14 | H7 | 180.0° | 179.7° |
C18 | C13 | C14 | C15 | 0.7° | 0.3° |
C18 | C13 | C14 | H8 | 179.4° | 179.8° |
C21 | C20 | C19 | H10 | 180.0° | 179.9° |
C21 | C20 | C19 | C16 | 0.1° | 0.0° |
C21 | C20 | C19 | H9 | 179.9° | 180.0° |
C20 | C21 | C22 | H12 | 179.9° | 179.9° |
C17 | C16 | C19 | C20 | 0.1° | 0.0° |
C17 | C16 | C19 | C15 | 179.2° | 179.9° |
C17 | C16 | C15 | C14 | 1.5° | 0.0° |
C17 | C16 | C15 | C23 | 177.9° | 180.0° |
C17 | C16 | C19 | H9 | 179.9° | 180.0° |
C16 | C17 | C22 | H12 | 179.9° | 179.9° |
C16 | C17 | C18 | H18 | 179.7° | 179.8° |
C13 | C14 | C15 | C16 | 1.5° | 0.0° |
C13 | C14 | C15 | H8 | 180.0° | 179.9° |
C13 | C14 | C15 | C23 | 178.1° | 179.9° |
C14 | C13 | C18 | H18 | 179.8° | 179.8° |
C20 | C19 | C16 | H9 | 180.0° | 180.0° |
C20 | C19 | C16 | C15 | 179.3° | 179.9° |
C19 | C20 | C21 | H11 | 179.9° | 179.9° |
C19 | C16 | C15 | C14 | 179.4° | 180.0° |
C19 | C16 | C15 | C23 | 2.9° | 0.1° |
C16 | C19 | C20 | H10 | 179.9° | 179.9° |
C16 | C15 | C14 | C23 | 176.6° | 179.9° |
C16 | C15 | C23 | O24 | 42.8° | 6.1° |
C16 | C15 | C23 | N25 | 140.2° | 173.8° |
C16 | C15 | C14 | H8 | 178.5° | 179.9° |
C15 | C16 | C19 | H9 | 0.7° | 0.1° |
C14 | C15 | C23 | O24 | 133.7° | 173.8° |
C14 | C15 | C23 | N25 | 43.3° | 6.2° |
C15 | C14 | C13 | H7 | 179.3° | 180.0° |
C15 | C23 | O24 | N25 | 177.2° | 179.9° |
C15 | C23 | N25 | C26 | 179.5° | 180.0° |
C23 | C15 | C14 | H8 | 1.9° | 0.0° |
C15 | C23 | N25 | H22 | 0.5° | 0.0° |
C04 | C03 | C02 | H16 | 180.0° | 180.0° |
C03 | C04 | C05 | H2 | 180.0° | 179.8° |
C04 | C03 | C02 | C01 | 1.5° | 0.0° |
C03 | C04 | C05 | C06 | 1.0° | 0.2° |
C04 | C03 | C02 | H1 | 178.5° | 179.7° |
C03 | C04 | C05 | H3 | 179.1° | 179.7° |
C02 | C03 | C04 | C05 | 0.6° | 0.0° |
C03 | C02 | C01 | H1 | 180.0° | 179.7° |
C03 | C02 | C01 | C06 | 0.8° | 0.3° |
C02 | C03 | C04 | H2 | 179.4° | 179.8° |
C03 | C02 | C01 | H15 | 179.2° | 179.8° |
C04 | C05 | C06 | H3 | 180.0° | 180.0° |
C04 | C05 | C06 | C01 | 1.7° | 0.5° |
C04 | C05 | C06 | O35 | 179.2° | 180.0° |
C05 | C04 | C03 | H16 | 179.4° | 180.0° |
C02 | C01 | C06 | C05 | 0.8° | 0.5° |
C02 | C01 | C06 | H15 | 180.0° | 179.9° |
C02 | C01 | C06 | O35 | 178.3° | 180.0° |
C01 | C02 | C03 | H16 | 178.5° | 180.0° |
O24 | C23 | N25 | C26 | 2.4° | 0.1° |
O24 | C23 | N25 | H22 | 177.6° | 180.0° |
C23 | N25 | C26 | H22 | 180.0° | 180.0° |
C23 | N25 | C26 | C28 | 97.3° | 84.9° |
C23 | N25 | C26 | C27 | 38.2° | 155.0° |
C23 | N25 | C26 | H19 | 152.9° | 35.0° |
C05 | C06 | C01 | O35 | 177.5° | 179.5° |
C05 | C06 | O35 | C10 | 101.7° | 66.8° |
C06 | C05 | C04 | H2 | 179.0° | 179.9° |
C05 | C06 | C01 | H15 | 179.2° | 179.5° |
C01 | C06 | O35 | C10 | 80.8° | 113.8° |
C06 | C01 | C02 | H1 | 179.2° | 180.0° |
C01 | C06 | C05 | H3 | 178.3° | 179.4° |
C06 | O35 | C10 | C09 | 20.6° | 5.8° |
C06 | O35 | C10 | C11 | 160.7° | 174.4° |
O35 | C06 | C05 | H3 | 0.9° | 0.0° |
O35 | C06 | C01 | H15 | 1.7° | 0.1° |
N25 | C26 | C28 | C29 | 35.9° | 65.0° |
N25 | C26 | C28 | C27 | 140.6° | 120.0° |
N25 | C26 | C28 | H19 | 110.1° | 119.9° |
N25 | C26 | C27 | H19 | 114.9° | 120.0° |
N25 | C26 | C27 | N33 | 13.8° | 180.0° |
N25 | C26 | C27 | O34 | 164.8° | 0.0° |
N25 | C26 | C28 | H13 | 156.2° | 55.1° |
N25 | C26 | C28 | H14 | 84.4° | 175.0° |
O35 | C10 | C11 | N33 | 0.4° | 0.3° |
O35 | C10 | C09 | C11 | 178.6° | 179.7° |
O35 | C10 | C09 | C08 | 178.9° | 179.9° |
O35 | C10 | C11 | C12 | 178.6° | 179.9° |
O35 | C10 | C09 | H5 | 1.1° | 0.0° |
C30 | C29 | C28 | H20 | 120.2° | 119.9° |
C30 | C29 | C28 | H21 | 120.2° | 120.0° |
C29 | C30 | O31 | O32 | 179.4° | 180.0° |
C30 | C29 | C28 | C26 | 150.8° | 180.0° |
C30 | C29 | C28 | H13 | 30.5° | 60.0° |
C30 | C29 | C28 | H14 | 88.9° | 60.0° |
C30 | C29 | H20 | H21 | 119.5° | 120.0° |
C29 | C30 | O32 | H24 | 179.3° | 180.0° |
C28 | C29 | C30 | O31 | 92.6° | 0.0° |
C29 | C28 | C26 | H13 | 120.3° | 120.0° |
C29 | C28 | C26 | H14 | 120.3° | 120.0° |
C29 | C28 | C26 | C27 | 176.5° | 175.0° |
C28 | C29 | C30 | O32 | 86.8° | 180.0° |
C29 | C28 | H13 | H14 | 119.0° | 120.0° |
C29 | C28 | C26 | H19 | 74.2° | 55.0° |
C28 | C29 | H20 | H21 | 119.4° | 120.0° |
O31 | C30 | C29 | H20 | 27.5° | 120.0° |
O31 | C30 | C29 | H21 | 147.2° | 120.0° |
O31 | C30 | O32 | H24 | 0.0° | 0.0° |
C28 | C26 | C27 | H19 | 109.4° | 120.0° |
C28 | C26 | C27 | N33 | 121.9° | 60.0° |
C28 | C26 | C27 | O34 | 59.6° | 120.0° |
C26 | C28 | H13 | H14 | 119.1° | 119.9° |
C26 | C28 | C29 | H20 | 89.0° | 60.0° |
C26 | C28 | C29 | H21 | 30.7° | 60.0° |
C28 | C26 | N25 | H22 | 82.7° | 95.0° |
C26 | C27 | N33 | O34 | 178.4° | 180.0° |
C26 | C27 | N33 | C11 | 178.8° | 176.0° |
C27 | C26 | C28 | H13 | 63.2° | 64.9° |
C27 | C26 | C28 | H14 | 56.2° | 55.0° |
C27 | C26 | N25 | H22 | 141.8° | 25.0° |
C26 | C27 | N33 | H23 | 1.2° | 4.1° |
O32 | C30 | C29 | H20 | 153.1° | 60.0° |
O32 | C30 | C29 | H21 | 33.4° | 60.0° |
C27 | N33 | C11 | H23 | 180.0° | 180.0° |
C27 | N33 | C11 | C10 | 171.0° | 145.9° |
C27 | N33 | C11 | C12 | 7.0° | 34.3° |
N33 | C27 | C26 | H19 | 128.7° | 60.0° |
N33 | C11 | C10 | C09 | 178.2° | 180.0° |
N33 | C11 | C10 | C12 | 178.2° | 179.8° |
C11 | N33 | C27 | O34 | 0.5° | 4.0° |
N33 | C11 | C12 | C07 | 178.5° | 179.7° |
N33 | C11 | C12 | H6 | 1.5° | 0.2° |
C10 | C09 | C08 | H5 | 180.0° | 180.0° |
C09 | C10 | C11 | C12 | 0.0° | 0.2° |
C10 | C09 | C08 | C07 | 0.3° | 0.0° |
C10 | C09 | C08 | H17 | 179.7° | 180.0° |
C11 | C10 | C09 | C08 | 0.3° | 0.2° |
C10 | C11 | C12 | C07 | 0.3° | 0.1° |
C11 | C10 | C09 | H5 | 179.7° | 179.7° |
C10 | C11 | C12 | H6 | 179.7° | 180.0° |
C10 | C11 | N33 | H23 | 9.0° | 34.1° |
O34 | C27 | C26 | H19 | 49.8° | 120.0° |
O34 | C27 | N33 | H23 | 179.5° | 175.9° |
C09 | C08 | C07 | H17 | 180.0° | 179.9° |
C09 | C08 | C07 | C12 | 0.0° | 0.3° |
C09 | C08 | C07 | H4 | 180.0° | 180.0° |
C11 | C12 | C07 | C08 | 0.3° | 0.3° |
C11 | C12 | C07 | H6 | 180.0° | 179.9° |
C11 | C12 | C07 | H4 | 179.7° | 180.0° |
C12 | C11 | N33 | H23 | 173.0° | 145.7° |
C08 | C07 | C12 | H4 | 180.0° | 179.7° |
C07 | C08 | C09 | H5 | 179.7° | 180.0° |
C08 | C07 | C12 | H6 | 179.7° | 179.7° |
C12 | C07 | C08 | H17 | 180.0° | 179.7° |
H1 | C02 | C01 | H15 | 0.8° | 0.1° |
H1 | C02 | C03 | H16 | 1.5° | 0.3° |
H2 | C04 | C05 | H3 | 0.9° | 0.1° |
H2 | C04 | C03 | H16 | 0.6° | 0.2° |
H4 | C07 | C12 | H6 | 0.3° | 0.0° |
H4 | C07 | C08 | H17 | 0.0° | 0.0° |
H5 | C09 | C08 | H17 | 0.3° | 0.0° |
H7 | C13 | C14 | H8 | 0.6° | 0.1° |
H7 | C13 | C18 | H18 | 0.2° | 0.1° |
H9 | C19 | C20 | H10 | 0.1° | 0.1° |
H10 | C20 | C21 | H11 | 0.0° | 0.0° |
H11 | C21 | C22 | H12 | 0.1° | 0.0° |
H13 | C28 | C26 | H19 | 46.1° | 175.0° |
H13 | C28 | C29 | H20 | 150.7° | 179.9° |
H13 | C28 | C29 | H21 | 89.6° | 60.1° |
H14 | C28 | C26 | H19 | 165.5° | 65.1° |
H14 | C28 | C29 | H20 | 31.3° | 60.0° |
H14 | C28 | C29 | H21 | 151.0° | 180.0° |
H19 | C26 | N25 | H22 | 27.1° | 145.0° |