ETW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O42 | C40 | doub | 1.21Å | 1.24Å | |
O34 | C33 | doub | 1.22Å | 1.26Å | |
C35 | C33 | sing | 1.41Å | 1.46Å | |
C35 | C36 | doub | 1.36Å | 1.43Å | |
C40 | O41 | sing | 1.35Å | 1.27Å | |
C40 | C38 | sing | 1.48Å | 1.52Å | |
C33 | C32 | sing | 1.40Å | 1.41Å | |
O17 | C16 | doub | 1.22Å | 1.22Å | |
C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
C09 | C08 | sing | 1.38Å | 1.41Å | Aromatic |
C36 | C37 | sing | 1.41Å | 1.40Å | |
C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C39 | C38 | doub | 1.39Å | 1.40Å | Aromatic |
C39 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
C07 | C08 | sing | 1.51Å | 1.53Å | |
C38 | C21 | sing | 1.41Å | 1.38Å | Aromatic |
C08 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
C16 | C18 | sing | 1.48Å | 1.53Å | |
C16 | N15 | sing | 1.35Å | 1.44Å | |
C32 | C31 | doub | 1.38Å | 1.37Å | |
C18 | C19 | doub | 1.40Å | 1.36Å | Aromatic |
C37 | C31 | sing | 1.42Å | 1.43Å | |
C37 | C22 | doub | 1.41Å | 1.42Å | |
C11 | C14 | sing | 1.51Å | 1.53Å | |
C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
C14 | N15 | sing | 1.46Å | 1.43Å | |
C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
C31 | O30 | sing | 1.35Å | 1.35Å | |
C21 | C22 | sing | 1.48Å | 1.53Å | |
C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
C22 | C23 | sing | 1.46Å | 1.42Å | |
C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
O30 | C29 | sing | 1.35Å | 1.39Å | |
C23 | C29 | doub | 1.41Å | 1.38Å | Aromatic |
C23 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
C29 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
C24 | C25 | doub | 1.36Å | 1.38Å | Aromatic |
C28 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
C25 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
C26 | O27 | sing | 1.36Å | 1.39Å | |
C07 | H1 | sing | 1.09Å | 1.10Å | |
C07 | H2 | sing | 1.09Å | 1.10Å | |
C07 | H3 | sing | 1.09Å | 1.10Å | |
C09 | H4 | sing | 1.08Å | 1.08Å | |
C10 | H5 | sing | 1.08Å | 1.08Å | |
C12 | H6 | sing | 1.08Å | 1.08Å | |
C13 | H7 | sing | 1.08Å | 1.08Å | |
C14 | H8 | sing | 1.09Å | 1.10Å | |
C14 | H9 | sing | 1.09Å | 1.10Å | |
N15 | H10 | sing | 0.97Å | 1.00Å | |
C19 | H11 | sing | 1.08Å | 1.08Å | |
C20 | H12 | sing | 1.08Å | 1.08Å | |
C24 | H13 | sing | 1.08Å | 1.08Å | |
C25 | H14 | sing | 1.08Å | 1.08Å | |
O27 | H15 | sing | 0.97Å | 0.95Å | |
C28 | H16 | sing | 1.08Å | 1.08Å | |
C32 | H17 | sing | 1.08Å | 1.08Å | |
C35 | H19 | sing | 1.08Å | 1.08Å | |
C36 | H20 | sing | 1.08Å | 1.08Å | |
C39 | H21 | sing | 1.08Å | 1.08Å | |
O41 | H22 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O42 | C40 | O41 | 122.2° | 120.0° |
O42 | C40 | C38 | 121.9° | 120.0° |
O34 | C33 | C35 | 122.6° | 119.8° |
O34 | C33 | C32 | 117.7° | 119.8° |
C33 | C35 | C36 | 120.9° | 120.2° |
C35 | C33 | C32 | 119.6° | 120.3° |
C33 | C35 | H19 | 119.6° | 119.9° |
C35 | C36 | C37 | 118.4° | 120.0° |
C36 | C35 | H19 | 119.6° | 119.9° |
C35 | C36 | H20 | 120.8° | 120.0° |
O41 | C40 | C38 | 115.9° | 120.0° |
C40 | O41 | H22 | 109.5° | 117.0° |
C40 | C38 | C39 | 121.5° | 120.2° |
C40 | C38 | C21 | 119.8° | 120.1° |
C33 | C32 | C31 | 117.4° | 119.9° |
C33 | C32 | H17 | 121.3° | 120.0° |
O17 | C16 | C18 | 117.6° | 120.0° |
O17 | C16 | N15 | 121.4° | 120.0° |
C10 | C09 | C08 | 121.4° | 120.0° |
C09 | C10 | C11 | 117.2° | 120.0° |
C10 | C09 | H4 | 119.3° | 119.9° |
C09 | C10 | H5 | 121.4° | 120.1° |
C09 | C08 | C07 | 118.0° | 120.0° |
C09 | C08 | C13 | 121.2° | 120.0° |
C08 | C09 | H4 | 119.3° | 120.1° |
C36 | C37 | C31 | 118.5° | 120.3° |
C36 | C37 | C22 | 123.3° | 120.3° |
C37 | C36 | H20 | 120.8° | 120.0° |
C10 | C11 | C14 | 119.8° | 120.0° |
C10 | C11 | C12 | 121.2° | 120.0° |
C11 | C10 | H5 | 121.4° | 120.0° |
C38 | C39 | C18 | 119.9° | 119.9° |
C39 | C38 | C21 | 118.6° | 119.7° |
C38 | C39 | H21 | 120.1° | 120.1° |
C39 | C18 | C16 | 119.2° | 119.9° |
C39 | C18 | C19 | 122.2° | 120.1° |
C18 | C39 | H21 | 120.1° | 120.1° |
C07 | C08 | C13 | 120.7° | 120.0° |
C08 | C07 | H1 | 109.5° | 109.5° |
C08 | C07 | H2 | 109.5° | 109.5° |
C08 | C07 | H3 | 109.5° | 109.5° |
C38 | C21 | C22 | 124.9° | 120.1° |
C38 | C21 | C20 | 120.4° | 119.8° |
C08 | C13 | C12 | 118.0° | 120.0° |
C08 | C13 | H7 | 121.0° | 120.0° |
C18 | C16 | N15 | 120.6° | 120.0° |
C16 | C18 | C19 | 118.2° | 119.9° |
C16 | N15 | C14 | 117.3° | 120.0° |
C16 | N15 | H10 | 121.4° | 120.0° |
C32 | C31 | C37 | 125.3° | 119.2° |
C32 | C31 | O30 | 115.1° | 119.7° |
C31 | C32 | H17 | 121.3° | 120.0° |
C18 | C19 | C20 | 117.5° | 120.3° |
C18 | C19 | H11 | 121.3° | 119.8° |
C31 | C37 | C22 | 118.2° | 119.4° |
C37 | C31 | O30 | 119.5° | 121.1° |
C37 | C22 | C21 | 119.4° | 121.2° |
C37 | C22 | C23 | 121.7° | 117.6° |
C14 | C11 | C12 | 119.0° | 120.0° |
C11 | C14 | N15 | 114.6° | 109.5° |
C11 | C14 | H8 | 108.2° | 109.5° |
C11 | C14 | H9 | 108.2° | 109.5° |
C11 | C12 | C13 | 120.9° | 120.0° |
C11 | C12 | H6 | 119.5° | 120.0° |
N15 | C14 | H8 | 108.2° | 109.5° |
N15 | C14 | H9 | 108.2° | 109.5° |
C14 | N15 | H10 | 121.3° | 120.0° |
C13 | C12 | H6 | 119.5° | 120.0° |
C12 | C13 | H7 | 121.0° | 120.0° |
C31 | O30 | C29 | 121.4° | 122.4° |
C22 | C21 | C20 | 114.7° | 120.1° |
C21 | C22 | C23 | 118.8° | 121.2° |
C21 | C20 | C19 | 121.4° | 120.2° |
C21 | C20 | H12 | 119.3° | 119.9° |
C22 | C23 | C29 | 116.0° | 119.0° |
C22 | C23 | C24 | 122.9° | 120.8° |
C20 | C19 | H11 | 121.3° | 119.9° |
C19 | C20 | H12 | 119.3° | 119.9° |
O30 | C29 | C23 | 123.1° | 120.5° |
O30 | C29 | C28 | 120.2° | 120.3° |
C29 | C23 | C24 | 121.1° | 120.2° |
C23 | C29 | C28 | 116.7° | 119.1° |
C23 | C24 | C25 | 123.4° | 119.8° |
C23 | C24 | H13 | 118.3° | 120.1° |
C29 | C28 | C26 | 121.0° | 119.9° |
C29 | C28 | H16 | 119.5° | 120.0° |
C24 | C25 | C26 | 114.8° | 120.4° |
C25 | C24 | H13 | 118.3° | 120.1° |
C24 | C25 | H14 | 122.6° | 119.9° |
C28 | C26 | C25 | 122.9° | 120.7° |
C28 | C26 | O27 | 118.4° | 119.7° |
C26 | C28 | H16 | 119.5° | 120.1° |
C25 | C26 | O27 | 118.5° | 119.7° |
C26 | C25 | H14 | 122.6° | 119.8° |
C26 | O27 | H15 | 109.5° | 114.0° |
H1 | C07 | H2 | 109.4° | 109.5° |
H1 | C07 | H3 | 109.5° | 109.5° |
H2 | C07 | H3 | 109.4° | 109.5° |
H8 | C14 | H9 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O42 | C40 | O41 | C38 | 177.3° | 180.0° |
O42 | C40 | C38 | C39 | 56.2° | 179.8° |
O42 | C40 | C38 | C21 | 125.8° | 0.1° |
O42 | C40 | O41 | H22 | 0.0° | 0.0° |
O34 | C33 | C35 | C32 | 178.5° | 179.9° |
O34 | C33 | C35 | C36 | 179.1° | 179.9° |
O34 | C33 | C32 | C31 | 179.3° | 179.9° |
O34 | C33 | C32 | H17 | 0.7° | 0.0° |
O34 | C33 | C35 | H19 | 0.9° | 0.0° |
C33 | C35 | C36 | H19 | 180.0° | 180.0° |
C33 | C35 | C36 | C37 | 0.2° | 0.3° |
C35 | C33 | C32 | C31 | 0.7° | 0.0° |
C35 | C33 | C32 | H17 | 179.3° | 180.0° |
C33 | C35 | C36 | H20 | 179.8° | 179.9° |
C36 | C35 | C33 | C32 | 0.5° | 0.0° |
C35 | C36 | C37 | H20 | 180.0° | 179.8° |
C35 | C36 | C37 | C31 | 0.1° | 0.5° |
C35 | C36 | C37 | C22 | 177.7° | 179.7° |
O41 | C40 | C38 | C39 | 121.1° | 0.2° |
O41 | C40 | C38 | C21 | 56.9° | 180.0° |
C40 | C38 | C39 | C21 | 178.0° | 179.8° |
C40 | C38 | C39 | C18 | 178.9° | 179.6° |
C40 | C38 | C21 | C22 | 4.4° | 0.1° |
C40 | C38 | C21 | C20 | 178.3° | 180.0° |
C40 | C38 | C39 | H21 | 1.1° | 0.2° |
C38 | C40 | O41 | H22 | 177.3° | 179.9° |
C33 | C32 | C31 | H17 | 180.0° | 179.9° |
C33 | C32 | C31 | C37 | 0.6° | 0.2° |
C33 | C32 | C31 | O30 | 179.4° | 180.0° |
C32 | C33 | C35 | H19 | 179.5° | 180.0° |
O17 | C16 | C18 | C39 | 9.9° | 0.3° |
O17 | C16 | C18 | N15 | 173.0° | 180.0° |
O17 | C16 | C18 | C19 | 177.7° | 180.0° |
O17 | C16 | N15 | C14 | 3.0° | 0.0° |
O17 | C16 | N15 | H10 | 177.0° | 180.0° |
C10 | C09 | C08 | H4 | 180.0° | 180.0° |
C09 | C10 | C11 | H5 | 180.0° | 180.0° |
C10 | C09 | C08 | C07 | 178.7° | 180.0° |
C10 | C09 | C08 | C13 | 2.3° | 0.3° |
C09 | C10 | C11 | C14 | 178.2° | 180.0° |
C09 | C10 | C11 | C12 | 1.7° | 0.1° |
C08 | C09 | C10 | C11 | 3.3° | 0.0° |
C09 | C08 | C07 | C13 | 176.3° | 179.7° |
C09 | C08 | C13 | C12 | 0.4° | 0.5° |
C09 | C08 | C07 | H1 | 88.3° | 89.7° |
C09 | C08 | C07 | H2 | 151.7° | 30.3° |
C09 | C08 | C07 | H3 | 31.7° | 150.3° |
C08 | C09 | C10 | H5 | 176.6° | 180.0° |
C09 | C08 | C13 | H7 | 179.6° | 179.7° |
C36 | C37 | C31 | C32 | 0.3° | 0.4° |
C36 | C37 | C31 | C22 | 177.9° | 179.2° |
C36 | C37 | C31 | O30 | 179.7° | 179.7° |
C36 | C37 | C22 | C21 | 4.1° | 0.5° |
C36 | C37 | C22 | C23 | 179.4° | 179.7° |
C37 | C36 | C35 | H19 | 179.8° | 179.7° |
C10 | C11 | C14 | C12 | 176.6° | 179.9° |
C10 | C11 | C14 | N15 | 53.0° | 90.0° |
C10 | C11 | C12 | C13 | 1.0° | 0.1° |
C11 | C10 | C09 | H4 | 176.7° | 180.0° |
C10 | C11 | C12 | H6 | 179.0° | 180.0° |
C10 | C11 | C14 | H8 | 67.8° | 150.0° |
C10 | C11 | C14 | H9 | 173.7° | 30.1° |
C38 | C39 | C18 | H21 | 180.0° | 179.5° |
C38 | C39 | C18 | C16 | 175.3° | 179.7° |
C38 | C39 | C18 | C19 | 3.3° | 0.6° |
C39 | C38 | C21 | C22 | 177.6° | 179.8° |
C39 | C38 | C21 | C20 | 0.3° | 0.2° |
C18 | C39 | C38 | C21 | 0.9° | 0.5° |
C39 | C18 | C16 | C19 | 172.3° | 179.7° |
C39 | C18 | C16 | N15 | 163.0° | 179.7° |
C39 | C18 | C19 | C20 | 4.7° | 0.3° |
C39 | C18 | C19 | H11 | 175.4° | 179.7° |
C07 | C08 | C13 | C12 | 175.8° | 179.8° |
C08 | C07 | H1 | H2 | 120.0° | 120.0° |
C08 | C07 | H1 | H3 | 120.0° | 120.0° |
C08 | C07 | H2 | H3 | 120.0° | 120.0° |
C07 | C08 | C09 | H4 | 1.4° | 0.0° |
C07 | C08 | C13 | H7 | 4.2° | 0.1° |
C38 | C21 | C22 | C37 | 67.8° | 75.3° |
C38 | C21 | C22 | C20 | 177.4° | 180.0° |
C38 | C21 | C22 | C23 | 116.8° | 105.0° |
C38 | C21 | C20 | C19 | 1.9° | 0.0° |
C38 | C21 | C20 | H12 | 178.1° | 180.0° |
C21 | C38 | C39 | H21 | 179.1° | 180.0° |
C08 | C13 | C12 | C11 | 2.1° | 0.4° |
C08 | C13 | C12 | H7 | 180.0° | 179.9° |
C13 | C08 | C07 | H1 | 88.1° | 90.0° |
C13 | C08 | C07 | H2 | 31.9° | 150.0° |
C13 | C08 | C07 | H3 | 151.9° | 30.0° |
C13 | C08 | C09 | H4 | 177.7° | 179.8° |
C08 | C13 | C12 | H6 | 177.9° | 179.7° |
C18 | C16 | N15 | C14 | 175.7° | 180.0° |
C16 | C18 | C19 | C20 | 176.8° | 180.0° |
C18 | C16 | N15 | H10 | 4.3° | 0.0° |
C16 | C18 | C19 | H11 | 3.3° | 0.0° |
C16 | C18 | C39 | H21 | 4.7° | 0.3° |
N15 | C16 | C18 | C19 | 9.3° | 0.1° |
C16 | N15 | C14 | C11 | 106.3° | 180.0° |
C16 | N15 | C14 | H10 | 180.0° | 180.0° |
C16 | N15 | C14 | H8 | 14.5° | 60.0° |
C16 | N15 | C14 | H9 | 133.0° | 60.0° |
C32 | C31 | C37 | O30 | 180.0° | 179.8° |
C32 | C31 | C37 | C22 | 177.6° | 179.7° |
C32 | C31 | O30 | C29 | 179.7° | 179.9° |
C18 | C19 | C20 | C21 | 4.0° | 0.0° |
C18 | C19 | C20 | H11 | 180.0° | 180.0° |
C18 | C19 | C20 | H12 | 176.0° | 180.0° |
C19 | C18 | C39 | H21 | 176.7° | 179.9° |
C31 | C37 | C22 | C21 | 178.2° | 179.7° |
C31 | C37 | C22 | C23 | 2.8° | 0.5° |
C37 | C31 | O30 | C29 | 0.3° | 0.2° |
C37 | C31 | C32 | H17 | 179.4° | 179.8° |
C31 | C37 | C36 | H20 | 179.9° | 179.7° |
C22 | C37 | C31 | O30 | 2.4° | 0.5° |
C37 | C22 | C21 | C23 | 175.5° | 179.7° |
C37 | C22 | C21 | C20 | 109.6° | 104.7° |
C37 | C22 | C23 | C29 | 1.0° | 0.3° |
C37 | C22 | C23 | C24 | 178.0° | 179.7° |
C22 | C37 | C36 | H20 | 2.4° | 0.5° |
C11 | C14 | N15 | H8 | 120.8° | 120.0° |
C11 | C14 | N15 | H9 | 120.7° | 120.0° |
C14 | C11 | C12 | C13 | 175.5° | 179.8° |
C14 | C11 | C10 | H5 | 1.8° | 0.0° |
C14 | C11 | C12 | H6 | 4.5° | 0.1° |
C11 | C14 | H8 | H9 | 117.7° | 120.0° |
C11 | C14 | N15 | H10 | 73.7° | 0.0° |
C12 | C11 | C14 | N15 | 130.4° | 90.0° |
C11 | C12 | C13 | H6 | 180.0° | 179.9° |
C12 | C11 | C10 | H5 | 178.3° | 180.0° |
C11 | C12 | C13 | H7 | 178.0° | 179.7° |
C12 | C11 | C14 | H8 | 108.8° | 30.0° |
C12 | C11 | C14 | H9 | 9.7° | 150.0° |
N15 | C14 | H8 | H9 | 117.7° | 120.0° |
C31 | O30 | C29 | C23 | 1.6° | 0.0° |
C31 | O30 | C29 | C28 | 178.8° | 180.0° |
O30 | C31 | C32 | H17 | 0.6° | 0.1° |
C22 | C21 | C20 | C19 | 179.4° | 180.0° |
C21 | C22 | C23 | C29 | 176.4° | 180.0° |
C21 | C22 | C23 | C24 | 2.6° | 0.0° |
C22 | C21 | C20 | H12 | 0.6° | 0.0° |
C20 | C21 | C22 | C23 | 65.9° | 75.0° |
C21 | C20 | C19 | H12 | 180.0° | 180.0° |
C21 | C20 | C19 | H11 | 176.1° | 180.0° |
C22 | C23 | C29 | O30 | 1.2° | 0.0° |
C22 | C23 | C29 | C24 | 179.0° | 180.0° |
C22 | C23 | C29 | C28 | 179.2° | 180.0° |
C22 | C23 | C24 | C25 | 176.9° | 179.9° |
C22 | C23 | C24 | H13 | 3.1° | 0.1° |
O30 | C29 | C23 | C28 | 179.6° | 180.0° |
O30 | C29 | C23 | C24 | 179.7° | 180.0° |
O30 | C29 | C28 | C26 | 179.8° | 180.0° |
O30 | C29 | C28 | H16 | 0.2° | 0.0° |
C29 | C23 | C24 | C25 | 2.1° | 0.1° |
C23 | C29 | C28 | C26 | 0.2° | 0.0° |
C29 | C23 | C24 | H13 | 177.9° | 179.9° |
C23 | C29 | C28 | H16 | 179.8° | 180.0° |
C24 | C23 | C29 | C28 | 0.2° | 0.0° |
C23 | C24 | C25 | H13 | 180.0° | 179.8° |
C23 | C24 | C25 | C26 | 4.0° | 0.1° |
C23 | C24 | C25 | H14 | 175.9° | 180.0° |
C29 | C28 | C26 | H16 | 180.0° | 180.0° |
C29 | C28 | C26 | C25 | 2.0° | 0.0° |
C29 | C28 | C26 | O27 | 177.6° | 179.9° |
C24 | C25 | C26 | C28 | 3.9° | 0.1° |
C24 | C25 | C26 | H14 | 180.0° | 179.9° |
C24 | C25 | C26 | O27 | 179.5° | 180.0° |
C28 | C26 | C25 | O27 | 175.6° | 179.9° |
C28 | C26 | C25 | H14 | 176.0° | 180.0° |
C28 | C26 | O27 | H15 | 180.0° | 90.0° |
C26 | C25 | C24 | H13 | 176.0° | 179.9° |
C25 | C26 | O27 | H15 | 4.2° | 90.1° |
C25 | C26 | C28 | H16 | 178.0° | 180.0° |
O27 | C26 | C25 | H14 | 0.4° | 0.1° |
O27 | C26 | C28 | H16 | 2.4° | 0.1° |
H1 | C07 | H2 | H3 | 120.0° | 120.0° |
H4 | C09 | C10 | H5 | 3.3° | 0.0° |
H6 | C12 | C13 | H7 | 2.0° | 0.1° |
H8 | C14 | N15 | H10 | 165.5° | 120.0° |
H9 | C14 | N15 | H10 | 47.0° | 120.0° |
H11 | C19 | C20 | H12 | 3.9° | 0.0° |
H13 | C24 | C25 | H14 | 4.0° | 0.2° |
H19 | C35 | C36 | H20 | 0.2° | 0.1° |