WPJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O27 | C26 | doub | 1.21Å | 1.26Å | |
C26 | O28 | sing | 1.34Å | 1.26Å | |
C26 | C22 | sing | 1.51Å | 1.57Å | |
C22 | C23 | sing | 1.53Å | 1.51Å | |
C22 | C21 | sing | 1.53Å | 1.55Å | |
C23 | F25 | sing | 1.40Å | 1.40Å | |
C23 | F24 | sing | 1.40Å | 1.39Å | |
C21 | C20 | sing | 1.51Å | 1.52Å | |
C29 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
C29 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
O15 | C16 | sing | 1.36Å | 1.39Å | |
O15 | C14 | sing | 1.43Å | 1.44Å | |
C12 | C13 | sing | 1.53Å | 1.53Å | |
C12 | O11 | sing | 1.43Å | 1.47Å | |
C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.53Å | 1.53Å | |
C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
N09 | C08 | sing | 1.39Å | 1.35Å | |
C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C08 | N07 | doub | 1.33Å | 1.33Å | Aromatic |
C08 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
O11 | C10 | sing | 1.36Å | 1.38Å | |
N07 | C05 | sing | 1.32Å | 1.34Å | Aromatic |
C10 | C03 | doub | 1.38Å | 1.36Å | Aromatic |
C01 | C02 | sing | 1.53Å | 1.55Å | |
C05 | N06 | sing | 1.39Å | 1.34Å | |
C05 | N04 | doub | 1.32Å | 1.34Å | Aromatic |
C03 | N04 | sing | 1.33Å | 1.34Å | Aromatic |
C03 | C02 | sing | 1.51Å | 1.49Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C02 | H4 | sing | 1.09Å | 1.10Å | |
C02 | H5 | sing | 1.09Å | 1.10Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
C12 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C17 | H12 | sing | 1.08Å | 1.08Å | |
C18 | H13 | sing | 1.08Å | 1.08Å | |
C19 | H14 | sing | 1.08Å | 1.08Å | |
C21 | H15 | sing | 1.09Å | 1.10Å | |
C21 | H16 | sing | 1.09Å | 1.10Å | |
C22 | H17 | sing | 1.09Å | 1.10Å | |
C23 | H18 | sing | 1.09Å | 1.10Å | |
C29 | H19 | sing | 1.08Å | 1.08Å | |
N06 | H20 | sing | 0.97Å | 1.00Å | |
N06 | H21 | sing | 0.97Å | 1.00Å | |
N09 | H22 | sing | 0.97Å | 1.00Å | |
N09 | H23 | sing | 0.97Å | 1.00Å | |
O28 | H24 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O27 | C26 | O28 | 130.8° | 120.0° |
O27 | C26 | C22 | 114.2° | 120.0° |
O28 | C26 | C22 | 115.0° | 120.0° |
C26 | O28 | H24 | 109.5° | 117.0° |
C26 | C22 | C23 | 108.0° | 109.5° |
C26 | C22 | C21 | 111.3° | 109.5° |
C26 | C22 | H17 | 108.2° | 109.5° |
C23 | C22 | C21 | 111.8° | 109.4° |
C22 | C23 | F25 | 112.4° | 109.4° |
C22 | C23 | F24 | 108.9° | 109.5° |
C23 | C22 | H17 | 109.0° | 109.5° |
C22 | C23 | H18 | 109.0° | 109.5° |
C22 | C21 | C20 | 114.4° | 109.5° |
C22 | C21 | H15 | 108.2° | 109.5° |
C22 | C21 | H16 | 108.2° | 109.4° |
C21 | C22 | H17 | 108.5° | 109.4° |
F25 | C23 | F24 | 105.2° | 109.5° |
F25 | C23 | H18 | 110.5° | 109.5° |
F24 | C23 | H18 | 110.8° | 109.5° |
C21 | C20 | C29 | 120.8° | 120.0° |
C21 | C20 | C19 | 119.9° | 120.0° |
C20 | C21 | H15 | 108.2° | 109.5° |
C20 | C21 | H16 | 108.2° | 109.5° |
C20 | C29 | C16 | 120.5° | 120.0° |
C29 | C20 | C19 | 119.2° | 120.1° |
C20 | C29 | H19 | 119.8° | 120.0° |
C29 | C16 | O15 | 117.7° | 120.0° |
C29 | C16 | C17 | 120.1° | 119.9° |
C16 | C29 | H19 | 119.7° | 120.0° |
C16 | O15 | C14 | 121.2° | 117.0° |
O15 | C16 | C17 | 122.2° | 120.1° |
O15 | C14 | C13 | 106.5° | 109.5° |
O15 | C14 | H10 | 110.2° | 109.5° |
O15 | C14 | H11 | 110.2° | 109.5° |
C13 | C12 | O11 | 106.5° | 109.5° |
C12 | C13 | C14 | 110.7° | 109.5° |
C13 | C12 | H6 | 110.2° | 109.5° |
C13 | C12 | H7 | 110.2° | 109.5° |
C12 | C13 | H8 | 109.2° | 109.5° |
C12 | C13 | H9 | 109.2° | 109.5° |
C12 | O11 | C10 | 117.5° | 117.0° |
O11 | C12 | H6 | 110.2° | 109.4° |
O11 | C12 | H7 | 110.2° | 109.5° |
C20 | C19 | C18 | 119.7° | 120.1° |
C20 | C19 | H14 | 120.2° | 120.0° |
C14 | C13 | H8 | 109.1° | 109.4° |
C14 | C13 | H9 | 109.2° | 109.4° |
C13 | C14 | H10 | 110.2° | 109.4° |
C13 | C14 | H11 | 110.2° | 109.5° |
C16 | C17 | C18 | 119.0° | 119.9° |
C16 | C17 | H12 | 120.5° | 120.0° |
N09 | C08 | N07 | 119.0° | 120.6° |
N09 | C08 | C10 | 120.8° | 120.5° |
C08 | N09 | H22 | 109.5° | 119.9° |
C08 | N09 | H23 | 109.5° | 120.0° |
C19 | C18 | C17 | 121.5° | 120.0° |
C19 | C18 | H13 | 119.2° | 120.0° |
C18 | C19 | H14 | 120.2° | 119.9° |
C18 | C17 | H12 | 120.5° | 120.0° |
C17 | C18 | H13 | 119.2° | 120.0° |
N07 | C08 | C10 | 120.2° | 118.9° |
C08 | N07 | C05 | 117.7° | 120.7° |
C08 | C10 | O11 | 120.1° | 120.8° |
C08 | C10 | C03 | 117.8° | 118.4° |
O11 | C10 | C03 | 122.1° | 120.8° |
N07 | C05 | N06 | 116.5° | 119.1° |
N07 | C05 | N04 | 125.3° | 121.8° |
C10 | C03 | N04 | 121.9° | 119.2° |
C10 | C03 | C02 | 121.8° | 120.4° |
C01 | C02 | C03 | 106.3° | 109.5° |
C02 | C01 | H1 | 109.5° | 109.5° |
C02 | C01 | H2 | 109.5° | 109.4° |
C02 | C01 | H3 | 109.5° | 109.5° |
C01 | C02 | H4 | 110.3° | 109.5° |
C01 | C02 | H5 | 110.3° | 109.4° |
N06 | C05 | N04 | 118.2° | 119.1° |
C05 | N06 | H20 | 109.5° | 120.0° |
C05 | N06 | H21 | 109.5° | 120.0° |
C05 | N04 | C03 | 117.1° | 121.0° |
N04 | C03 | C02 | 116.2° | 120.4° |
C03 | C02 | H4 | 110.3° | 109.5° |
C03 | C02 | H5 | 110.3° | 109.5° |
H1 | C01 | H2 | 109.4° | 109.5° |
H1 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H3 | 109.5° | 109.5° |
H4 | C02 | H5 | 109.4° | 109.5° |
H6 | C12 | H7 | 109.5° | 109.5° |
H8 | C13 | H9 | 109.5° | 109.5° |
H10 | C14 | H11 | 109.5° | 109.4° |
H15 | C21 | H16 | 109.5° | 109.5° |
H20 | N06 | H21 | 109.5° | 120.0° |
H22 | N09 | H23 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O27 | C26 | O28 | C22 | 179.8° | 180.0° |
O27 | C26 | C22 | C23 | 57.2° | 120.0° |
O27 | C26 | C22 | C21 | 179.8° | 0.0° |
O27 | C26 | C22 | H17 | 60.6° | 120.0° |
O27 | C26 | O28 | H24 | 0.0° | 0.1° |
O28 | C26 | C22 | C23 | 122.6° | 60.0° |
O28 | C26 | C22 | C21 | 0.4° | 180.0° |
O28 | C26 | C22 | H17 | 119.6° | 60.1° |
C26 | C22 | C23 | C21 | 122.7° | 120.0° |
C26 | C22 | C23 | H17 | 117.3° | 120.1° |
C26 | C22 | C21 | H17 | 119.0° | 120.0° |
C26 | C22 | C23 | F25 | 69.1° | 65.0° |
C26 | C22 | C23 | F24 | 174.8° | 54.9° |
C26 | C22 | C21 | C20 | 109.6° | 175.0° |
C26 | C22 | C21 | H15 | 11.2° | 65.0° |
C26 | C22 | C21 | H16 | 129.7° | 55.0° |
C26 | C22 | C23 | H18 | 53.8° | 175.0° |
C22 | C26 | O28 | H24 | 179.8° | 179.9° |
C23 | C22 | C21 | H17 | 120.2° | 119.9° |
C22 | C23 | F25 | F24 | 118.3° | 120.0° |
C22 | C23 | F25 | H18 | 122.0° | 120.0° |
C22 | C23 | F24 | H18 | 119.9° | 120.0° |
C23 | C22 | C21 | C20 | 129.6° | 65.0° |
C23 | C22 | C21 | H15 | 109.7° | 55.0° |
C23 | C22 | C21 | H16 | 8.9° | 175.0° |
C21 | C22 | C23 | F25 | 53.7° | 175.0° |
C21 | C22 | C23 | F24 | 62.5° | 65.1° |
C22 | C21 | C20 | H15 | 120.7° | 120.0° |
C22 | C21 | C20 | H16 | 120.7° | 120.0° |
C22 | C21 | C20 | C29 | 108.8° | 89.9° |
C22 | C21 | C20 | C19 | 72.5° | 90.0° |
C22 | C21 | H15 | H16 | 117.8° | 120.0° |
C21 | C22 | C23 | H18 | 176.6° | 55.0° |
F25 | C23 | F24 | H18 | 119.5° | 120.0° |
F25 | C23 | C22 | H17 | 173.6° | 55.1° |
F24 | C23 | C22 | H17 | 57.5° | 175.0° |
C21 | C20 | C29 | C19 | 178.7° | 179.9° |
C21 | C20 | C29 | C16 | 179.0° | 180.0° |
C21 | C20 | C19 | C18 | 178.9° | 180.0° |
C21 | C20 | C19 | H14 | 1.1° | 0.0° |
C20 | C21 | H15 | H16 | 117.8° | 120.0° |
C20 | C21 | C22 | H17 | 9.4° | 55.0° |
C21 | C20 | C29 | H19 | 1.1° | 0.0° |
C20 | C29 | C16 | H19 | 180.0° | 180.0° |
C20 | C29 | C16 | O15 | 179.7° | 179.8° |
C20 | C29 | C16 | C17 | 0.5° | 0.1° |
C29 | C20 | C19 | C18 | 0.2° | 0.1° |
C29 | C20 | C19 | H14 | 179.8° | 179.9° |
C29 | C20 | C21 | H15 | 11.9° | 30.1° |
C29 | C20 | C21 | H16 | 130.5° | 150.1° |
C29 | C16 | O15 | C17 | 179.2° | 179.7° |
C29 | C16 | O15 | C14 | 151.3° | 179.7° |
C16 | C29 | C20 | C19 | 0.3° | 0.1° |
C29 | C16 | C17 | C18 | 0.6° | 0.0° |
C29 | C16 | C17 | H12 | 179.4° | 179.9° |
C16 | O15 | C14 | C13 | 169.6° | 180.0° |
O15 | C16 | C17 | C18 | 179.8° | 179.7° |
C16 | O15 | C14 | H10 | 50.1° | 60.0° |
C16 | O15 | C14 | H11 | 70.8° | 60.0° |
O15 | C16 | C17 | H12 | 0.2° | 0.4° |
O15 | C16 | C29 | H19 | 0.3° | 0.3° |
O15 | C14 | C13 | C12 | 56.2° | 180.0° |
O15 | C14 | C13 | H10 | 119.5° | 120.0° |
O15 | C14 | C13 | H11 | 119.5° | 120.0° |
C14 | O15 | C16 | C17 | 28.0° | 0.0° |
O15 | C14 | C13 | H8 | 63.9° | 60.0° |
O15 | C14 | C13 | H9 | 176.4° | 60.0° |
O15 | C14 | H10 | H11 | 121.3° | 120.0° |
C13 | C12 | O11 | H6 | 119.5° | 120.0° |
C13 | C12 | O11 | H7 | 119.5° | 120.0° |
C12 | C13 | C14 | H8 | 120.2° | 120.0° |
C12 | C13 | C14 | H9 | 120.2° | 120.0° |
C13 | C12 | O11 | C10 | 164.7° | 180.0° |
C13 | C12 | H6 | H7 | 121.4° | 120.0° |
C12 | C13 | H8 | H9 | 119.5° | 120.0° |
C12 | C13 | C14 | H10 | 63.3° | 60.0° |
C12 | C13 | C14 | H11 | 175.8° | 60.0° |
O11 | C12 | C13 | C14 | 83.9° | 180.0° |
C12 | O11 | C10 | C08 | 76.6° | 90.0° |
C12 | O11 | C10 | C03 | 106.9° | 90.0° |
O11 | C12 | H6 | H7 | 121.4° | 120.0° |
O11 | C12 | C13 | H8 | 156.0° | 60.0° |
O11 | C12 | C13 | H9 | 36.3° | 60.0° |
C20 | C19 | C18 | H14 | 180.0° | 180.0° |
C20 | C19 | C18 | C17 | 0.4° | 0.1° |
C20 | C19 | C18 | H13 | 179.6° | 180.0° |
C19 | C20 | C21 | H15 | 166.8° | 150.0° |
C19 | C20 | C21 | H16 | 48.2° | 30.0° |
C19 | C20 | C29 | H19 | 179.7° | 180.0° |
C14 | C13 | C12 | H6 | 156.6° | 60.0° |
C14 | C13 | C12 | H7 | 35.7° | 60.0° |
C14 | C13 | H8 | H9 | 119.4° | 120.0° |
C13 | C14 | H10 | H11 | 121.4° | 120.0° |
C16 | C17 | C18 | C19 | 0.6° | 0.1° |
C16 | C17 | C18 | H12 | 180.0° | 179.9° |
C16 | C17 | C18 | H13 | 179.4° | 180.0° |
C17 | C16 | C29 | H19 | 179.5° | 180.0° |
N09 | C08 | N07 | C10 | 179.4° | 179.2° |
N09 | C08 | C10 | O11 | 1.8° | 0.2° |
N09 | C08 | N07 | C05 | 178.6° | 180.0° |
N09 | C08 | C10 | C03 | 178.5° | 179.7° |
C08 | N09 | H22 | H23 | 120.0° | 180.0° |
C19 | C18 | C17 | H13 | 180.0° | 179.9° |
C19 | C18 | C17 | H12 | 179.4° | 179.9° |
C17 | C18 | C19 | H14 | 179.6° | 179.9° |
N07 | C08 | C10 | O11 | 178.8° | 179.5° |
N07 | C08 | C10 | C03 | 2.1° | 0.5° |
C08 | N07 | C05 | N06 | 180.0° | 179.5° |
C08 | N07 | C05 | N04 | 1.7° | 0.5° |
N07 | C08 | N09 | H22 | 0.0° | 0.0° |
N07 | C08 | N09 | H23 | 120.0° | 180.0° |
C08 | C10 | O11 | C03 | 176.6° | 179.9° |
C10 | C08 | N07 | C05 | 2.0° | 0.7° |
C08 | C10 | C03 | N04 | 1.8° | 0.0° |
C08 | C10 | C03 | C02 | 179.2° | 179.7° |
C10 | C08 | N09 | H22 | 179.3° | 179.2° |
C10 | C08 | N09 | H23 | 60.6° | 0.8° |
O11 | C10 | C03 | N04 | 178.5° | 180.0° |
O11 | C10 | C03 | C02 | 4.1° | 0.3° |
C10 | O11 | C12 | H6 | 75.8° | 60.0° |
C10 | O11 | C12 | H7 | 45.2° | 60.0° |
N07 | C05 | N06 | N04 | 178.4° | 180.0° |
N07 | C05 | N04 | C03 | 1.4° | 0.0° |
N07 | C05 | N06 | H20 | 0.0° | 179.9° |
N07 | C05 | N06 | H21 | 120.0° | 0.1° |
C10 | C03 | C02 | C01 | 100.5° | 89.7° |
C10 | C03 | N04 | C05 | 1.4° | 0.3° |
C10 | C03 | N04 | C02 | 177.6° | 179.7° |
C10 | C03 | C02 | H4 | 140.0° | 150.3° |
C10 | C03 | C02 | H5 | 19.0° | 30.3° |
C01 | C02 | C03 | N04 | 77.1° | 90.0° |
C01 | C02 | C03 | H4 | 119.5° | 120.0° |
C01 | C02 | C03 | H5 | 119.5° | 120.0° |
C02 | C01 | H1 | H2 | 120.0° | 120.0° |
C02 | C01 | H1 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H3 | 120.0° | 120.0° |
C01 | C02 | H4 | H5 | 121.5° | 120.0° |
N06 | C05 | N04 | C03 | 179.7° | 180.0° |
C05 | N06 | H20 | H21 | 120.0° | 179.9° |
C05 | N04 | C03 | C02 | 179.0° | 180.0° |
N04 | C05 | N06 | H20 | 178.4° | 0.1° |
N04 | C05 | N06 | H21 | 58.4° | 180.0° |
N04 | C03 | C02 | H4 | 42.5° | 30.0° |
N04 | C03 | C02 | H5 | 163.4° | 150.0° |
C03 | C02 | C01 | H1 | 180.0° | 180.0° |
C03 | C02 | C01 | H2 | 60.0° | 60.0° |
C03 | C02 | C01 | H3 | 60.0° | 60.0° |
C03 | C02 | H4 | H5 | 121.5° | 120.0° |
H1 | C01 | H2 | H3 | 120.0° | 120.0° |
H1 | C01 | C02 | H4 | 60.5° | 60.0° |
H1 | C01 | C02 | H5 | 60.5° | 60.0° |
H2 | C01 | C02 | H4 | 59.5° | 60.0° |
H2 | C01 | C02 | H5 | 179.5° | 180.0° |
H3 | C01 | C02 | H4 | 179.5° | 180.0° |
H3 | C01 | C02 | H5 | 59.5° | 60.0° |
H6 | C12 | C13 | H8 | 36.4° | 59.9° |
H6 | C12 | C13 | H9 | 83.2° | NaN° |
H7 | C12 | C13 | H8 | 84.5° | 180.0° |
H7 | C12 | C13 | H9 | 155.8° | 60.0° |
H8 | C13 | C14 | H10 | 176.5° | 180.0° |
H8 | C13 | C14 | H11 | 55.6° | 60.1° |
H9 | C13 | C14 | H10 | 56.9° | 60.0° |
H9 | C13 | C14 | H11 | 64.0° | 180.0° |
H12 | C17 | C18 | H13 | 0.6° | 0.1° |
H13 | C18 | C19 | H14 | 0.4° | 0.0° |
H15 | C21 | C22 | H17 | 130.1° | 175.0° |
H16 | C21 | C22 | H17 | 111.3° | 65.0° |
H17 | C22 | C23 | H18 | 63.5° | 64.9° |