WEF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F26 | C25 | sing | 1.40Å | 1.36Å | |
F28 | C25 | sing | 1.40Å | 1.34Å | |
C25 | F27 | sing | 1.40Å | 1.34Å | |
C25 | C24 | sing | 1.51Å | 1.51Å | |
C24 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C29 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
C30 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
C22 | C21 | sing | 1.40Å | 1.42Å | Aromatic |
C21 | C20 | sing | 1.48Å | 1.46Å | |
C20 | N19 | doub | 1.30Å | 1.33Å | Aromatic |
C20 | S31 | sing | 1.71Å | 1.76Å | Aromatic |
N19 | C17 | sing | 1.31Å | 1.43Å | Aromatic |
C17 | C18 | sing | 1.51Å | 1.51Å | |
C17 | C16 | doub | 1.37Å | 1.38Å | Aromatic |
S31 | C16 | sing | 1.76Å | 1.75Å | Aromatic |
C16 | C02 | sing | 1.47Å | 1.49Å | |
C02 | N03 | sing | 1.35Å | 1.39Å | |
C02 | O01 | doub | 1.22Å | 1.22Å | |
N03 | C04 | sing | 1.47Å | 1.47Å | |
O14 | C13 | doub | 1.21Å | 1.26Å | |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
C13 | C04 | sing | 1.51Å | 1.57Å | |
C13 | O15 | sing | 1.34Å | 1.23Å | |
C04 | C05 | sing | 1.53Å | 1.58Å | |
O10 | C09 | sing | 1.36Å | 1.38Å | |
C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
C06 | C05 | sing | 1.51Å | 1.53Å | |
C06 | C07 | doub | 1.38Å | 1.41Å | Aromatic |
C08 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
N03 | H1 | sing | 0.97Å | 1.00Å | |
C04 | H2 | sing | 1.09Å | 1.10Å | |
C05 | H3 | sing | 1.09Å | 1.10Å | |
C05 | H4 | sing | 1.09Å | 1.10Å | |
C07 | H5 | sing | 1.08Å | 1.08Å | |
C08 | H6 | sing | 1.08Å | 1.08Å | |
O10 | H7 | sing | 0.97Å | 0.95Å | |
C11 | H8 | sing | 1.08Å | 1.08Å | |
C12 | H9 | sing | 1.08Å | 1.08Å | |
O15 | H10 | sing | 0.97Å | 0.95Å | |
C18 | H11 | sing | 1.09Å | 1.10Å | |
C18 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
C22 | H14 | sing | 1.08Å | 1.08Å | |
C23 | H15 | sing | 1.08Å | 1.08Å | |
C29 | H16 | sing | 1.08Å | 1.08Å | |
C30 | H17 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F26 | C25 | F28 | 104.4° | 109.5° |
F26 | C25 | F27 | 102.8° | 109.5° |
F26 | C25 | C24 | 112.1° | 109.5° |
F28 | C25 | F27 | 104.8° | 109.5° |
F28 | C25 | C24 | 114.9° | 109.5° |
F27 | C25 | C24 | 116.4° | 109.4° |
C25 | C24 | C29 | 119.9° | 119.9° |
C25 | C24 | C23 | 122.6° | 119.8° |
C29 | C24 | C23 | 117.5° | 120.3° |
C24 | C29 | C30 | 122.1° | 120.2° |
C24 | C29 | H16 | 118.9° | 119.9° |
C24 | C23 | C22 | 119.8° | 120.2° |
C24 | C23 | H15 | 120.1° | 120.0° |
C29 | C30 | C21 | 123.4° | 119.9° |
C30 | C29 | H16 | 119.0° | 119.9° |
C29 | C30 | H17 | 118.3° | 120.1° |
C23 | C22 | C21 | 123.2° | 119.8° |
C23 | C22 | H14 | 118.4° | 120.1° |
C22 | C23 | H15 | 120.1° | 119.9° |
C30 | C21 | C22 | 114.1° | 119.7° |
C30 | C21 | C20 | 121.8° | 120.2° |
C21 | C30 | H17 | 118.3° | 120.1° |
C22 | C21 | C20 | 124.1° | 120.1° |
C21 | C22 | H14 | 118.4° | 120.1° |
C21 | C20 | N19 | 126.9° | 124.8° |
C21 | C20 | S31 | 122.2° | 124.7° |
N19 | C20 | S31 | 110.9° | 110.5° |
C20 | N19 | C17 | 113.0° | 117.3° |
C20 | S31 | C16 | 92.6° | 90.4° |
N19 | C17 | C18 | 118.3° | 123.0° |
N19 | C17 | C16 | 115.4° | 114.0° |
C18 | C17 | C16 | 126.3° | 123.0° |
C17 | C18 | H11 | 109.5° | 109.5° |
C17 | C18 | H12 | 109.5° | 109.5° |
C17 | C18 | H13 | 109.4° | 109.4° |
C17 | C16 | S31 | 108.1° | 107.8° |
C17 | C16 | C02 | 133.5° | 126.1° |
S31 | C16 | C02 | 118.4° | 126.1° |
C16 | C02 | N03 | 120.0° | 120.0° |
C16 | C02 | O01 | 115.5° | 120.0° |
N03 | C02 | O01 | 124.5° | 120.0° |
C02 | N03 | C04 | 128.4° | 120.0° |
C02 | N03 | H1 | 115.8° | 120.0° |
N03 | C04 | C13 | 112.2° | 109.4° |
N03 | C04 | C05 | 112.3° | 109.5° |
C04 | N03 | H1 | 115.8° | 120.1° |
N03 | C04 | H2 | 108.6° | 109.5° |
O14 | C13 | C04 | 114.7° | 120.1° |
O14 | C13 | O15 | 129.3° | 120.0° |
C12 | C11 | C09 | 119.6° | 120.0° |
C11 | C12 | C06 | 122.0° | 120.0° |
C12 | C11 | H8 | 120.2° | 120.0° |
C11 | C12 | H9 | 119.0° | 119.9° |
C11 | C09 | O10 | 120.5° | 120.0° |
C11 | C09 | C08 | 120.1° | 119.9° |
C09 | C11 | H8 | 120.2° | 120.0° |
C12 | C06 | C05 | 116.7° | 119.9° |
C12 | C06 | C07 | 117.1° | 120.1° |
C06 | C12 | H9 | 119.0° | 120.0° |
C04 | C13 | O15 | 116.0° | 120.0° |
C13 | C04 | C05 | 108.8° | 109.5° |
C13 | C04 | H2 | 107.4° | 109.5° |
C13 | O15 | H10 | 109.5° | 117.1° |
C04 | C05 | C06 | 116.1° | 109.5° |
C05 | C04 | H2 | 107.3° | 109.5° |
C04 | C05 | H3 | 107.8° | 109.4° |
C04 | C05 | H4 | 107.8° | 109.5° |
O10 | C09 | C08 | 119.4° | 120.1° |
C09 | O10 | H7 | 109.5° | 114.0° |
C09 | C08 | C07 | 119.4° | 119.9° |
C09 | C08 | H6 | 120.3° | 120.0° |
C05 | C06 | C07 | 126.1° | 120.0° |
C06 | C05 | H3 | 107.8° | 109.5° |
C06 | C05 | H4 | 107.8° | 109.5° |
C06 | C07 | C08 | 121.8° | 120.1° |
C06 | C07 | H5 | 119.1° | 120.0° |
C08 | C07 | H5 | 119.1° | 119.9° |
C07 | C08 | H6 | 120.3° | 120.1° |
H3 | C05 | H4 | 109.4° | 109.5° |
H11 | C18 | H12 | 109.5° | 109.5° |
H11 | C18 | H13 | 109.5° | 109.5° |
H12 | C18 | H13 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F26 | C25 | F28 | F27 | 107.7° | 120.0° |
F26 | C25 | F28 | C24 | 123.2° | 120.0° |
F26 | C25 | F27 | C24 | 122.9° | 120.0° |
F26 | C25 | C24 | C29 | 20.6° | 30.0° |
F26 | C25 | C24 | C23 | 158.7° | 150.3° |
F28 | C25 | F27 | C24 | 128.2° | 120.0° |
F28 | C25 | C24 | C29 | 139.6° | 150.0° |
F28 | C25 | C24 | C23 | 39.6° | 30.2° |
F27 | C25 | C24 | C29 | 97.3° | 90.0° |
F27 | C25 | C24 | C23 | 83.5° | 89.7° |
C25 | C24 | C29 | C23 | 179.3° | 179.7° |
C25 | C24 | C29 | C30 | 179.9° | 180.0° |
C25 | C24 | C23 | C22 | 180.0° | 179.7° |
C25 | C24 | C23 | H15 | 0.0° | 0.2° |
C25 | C24 | C29 | H16 | 0.1° | 0.2° |
C24 | C29 | C30 | H16 | 180.0° | 179.7° |
C29 | C24 | C23 | C22 | 0.8° | 0.1° |
C24 | C29 | C30 | C21 | 0.4° | 0.6° |
C29 | C24 | C23 | H15 | 179.3° | 180.0° |
C24 | C29 | C30 | H17 | 179.6° | 180.0° |
C23 | C24 | C29 | C30 | 0.6° | 0.3° |
C24 | C23 | C22 | H15 | 180.0° | 179.9° |
C24 | C23 | C22 | C21 | 0.1° | 0.1° |
C24 | C23 | C22 | H14 | 179.9° | 180.0° |
C23 | C24 | C29 | H16 | 179.4° | 180.0° |
C29 | C30 | C21 | H17 | 180.0° | 179.4° |
C29 | C30 | C21 | C22 | 1.1° | 0.6° |
C29 | C30 | C21 | C20 | 178.5° | 179.7° |
C23 | C22 | C21 | C30 | 1.0° | 0.3° |
C23 | C22 | C21 | H14 | 180.0° | 180.0° |
C23 | C22 | C21 | C20 | 178.3° | 180.0° |
C30 | C21 | C22 | C20 | 177.3° | 179.7° |
C30 | C21 | C20 | N19 | 17.3° | 179.7° |
C30 | C21 | C20 | S31 | 165.8° | 0.0° |
C30 | C21 | C22 | H14 | 179.0° | 179.7° |
C21 | C30 | C29 | H16 | 179.6° | 179.7° |
C22 | C21 | C20 | N19 | 159.8° | 0.0° |
C22 | C21 | C20 | S31 | 17.1° | 179.7° |
C21 | C22 | C23 | H15 | 179.9° | 180.0° |
C22 | C21 | C30 | H17 | 178.9° | 180.0° |
C21 | C20 | N19 | S31 | 177.2° | 179.8° |
C21 | C20 | N19 | C17 | 178.4° | 180.0° |
C21 | C20 | S31 | C16 | 178.5° | 180.0° |
C20 | C21 | C22 | H14 | 1.7° | 0.0° |
C20 | C21 | C30 | H17 | 1.5° | 0.3° |
C20 | N19 | C17 | C18 | 179.2° | 179.9° |
C20 | N19 | C17 | C16 | 0.6° | 0.0° |
N19 | C20 | S31 | C16 | 1.1° | 0.3° |
S31 | C20 | N19 | C17 | 1.2° | 0.2° |
C20 | S31 | C16 | C17 | 0.8° | 0.3° |
C20 | S31 | C16 | C02 | 179.1° | 180.0° |
N19 | C17 | C18 | C16 | 179.8° | 179.9° |
N19 | C17 | C16 | S31 | 0.3° | 0.2° |
N19 | C17 | C16 | C02 | 178.2° | 180.0° |
N19 | C17 | C18 | H11 | 0.0° | 90.0° |
N19 | C17 | C18 | H12 | 120.0° | 30.1° |
N19 | C17 | C18 | H13 | 120.0° | 150.0° |
C18 | C17 | C16 | S31 | 179.9° | 179.7° |
C18 | C17 | C16 | C02 | 2.0° | 0.0° |
C17 | C18 | H11 | H12 | 120.0° | 120.1° |
C17 | C18 | H11 | H13 | 120.0° | 120.0° |
C17 | C18 | H12 | H13 | 120.0° | 119.9° |
C17 | C16 | S31 | C02 | 178.3° | 179.8° |
C17 | C16 | C02 | N03 | 149.3° | 180.0° |
C17 | C16 | C02 | O01 | 29.9° | 0.3° |
C16 | C17 | C18 | H11 | 179.8° | 89.9° |
C16 | C17 | C18 | H12 | 59.8° | 150.0° |
C16 | C17 | C18 | H13 | 60.2° | 30.1° |
S31 | C16 | C02 | N03 | 28.5° | 0.3° |
S31 | C16 | C02 | O01 | 152.3° | 180.0° |
C16 | C02 | N03 | O01 | 179.1° | 179.7° |
C16 | C02 | N03 | C04 | 179.5° | 179.7° |
C16 | C02 | N03 | H1 | 0.5° | 0.3° |
C02 | N03 | C04 | H1 | 180.0° | 180.0° |
C02 | N03 | C04 | C13 | 109.6° | 85.0° |
C02 | N03 | C04 | C05 | 127.5° | 155.0° |
C02 | N03 | C04 | H2 | 9.0° | 35.0° |
O01 | C02 | N03 | C04 | 1.4° | 0.0° |
O01 | C02 | N03 | H1 | 178.6° | 180.0° |
N03 | C04 | C13 | O14 | 6.0° | 0.0° |
N03 | C04 | C13 | C05 | 124.8° | 120.0° |
N03 | C04 | C13 | H2 | 119.3° | 120.0° |
N03 | C04 | C13 | O15 | 173.7° | 179.9° |
N03 | C04 | C05 | H2 | 119.3° | 120.0° |
N03 | C04 | C05 | C06 | 48.2° | 65.0° |
N03 | C04 | C05 | H3 | 72.8° | 55.0° |
N03 | C04 | C05 | H4 | 169.2° | 175.0° |
O14 | C13 | C04 | O15 | 179.7° | 179.9° |
O14 | C13 | C04 | C05 | 118.8° | 120.0° |
O14 | C13 | C04 | H2 | 125.3° | 120.0° |
O14 | C13 | O15 | H10 | 0.0° | 0.1° |
C12 | C11 | C09 | H8 | 180.0° | 179.5° |
C11 | C12 | C06 | H9 | 180.0° | 179.5° |
C12 | C11 | C09 | O10 | 180.0° | 179.7° |
C12 | C11 | C09 | C08 | 0.1° | 0.3° |
C11 | C12 | C06 | C05 | 179.5° | 179.7° |
C11 | C12 | C06 | C07 | 0.4° | 0.6° |
C09 | C11 | C12 | C06 | 0.2° | 0.6° |
C11 | C09 | O10 | C08 | 179.9° | 180.0° |
C11 | C09 | C08 | C07 | 0.1° | 0.1° |
C11 | C09 | C08 | H6 | 179.9° | 180.0° |
C11 | C09 | O10 | H7 | 180.0° | 89.9° |
C09 | C11 | C12 | H9 | 179.8° | 180.0° |
C12 | C06 | C05 | C04 | 87.7° | 90.3° |
C12 | C06 | C05 | C07 | 179.0° | 179.7° |
C12 | C06 | C07 | C08 | 0.5° | 0.4° |
C12 | C06 | C05 | H3 | 33.3° | 149.7° |
C12 | C06 | C05 | H4 | 151.3° | 29.7° |
C12 | C06 | C07 | H5 | 179.5° | 179.8° |
C06 | C12 | C11 | H8 | 179.7° | 179.9° |
C13 | C04 | C05 | H2 | 115.9° | 120.0° |
C13 | C04 | C05 | C06 | 173.0° | 175.0° |
C13 | C04 | N03 | H1 | 70.4° | 95.0° |
C13 | C04 | C05 | H3 | 52.0° | 65.0° |
C13 | C04 | C05 | H4 | 66.0° | 55.0° |
C04 | C13 | O15 | H10 | 179.6° | 180.0° |
O15 | C13 | C04 | C05 | 61.4° | 60.0° |
O15 | C13 | C04 | H2 | 54.5° | 60.0° |
C04 | C05 | C06 | H3 | 121.0° | 120.0° |
C04 | C05 | C06 | H4 | 121.0° | 120.0° |
C04 | C05 | C06 | C07 | 91.3° | 90.0° |
C05 | C04 | N03 | H1 | 52.5° | 25.0° |
C04 | C05 | H3 | H4 | 116.9° | 120.0° |
O10 | C09 | C08 | C07 | 180.0° | 179.9° |
O10 | C09 | C08 | H6 | 0.0° | 0.0° |
O10 | C09 | C11 | H8 | 0.0° | 0.2° |
C09 | C08 | C07 | C06 | 0.3° | 0.1° |
C09 | C08 | C07 | H6 | 180.0° | 179.9° |
C09 | C08 | C07 | H5 | 179.7° | 180.0° |
C08 | C09 | O10 | H7 | 0.0° | 90.0° |
C08 | C09 | C11 | H8 | 179.9° | 179.8° |
C05 | C06 | C07 | C08 | 179.4° | 179.9° |
C06 | C05 | C04 | H2 | 71.1° | 55.0° |
C06 | C05 | H3 | H4 | 117.0° | 120.0° |
C05 | C06 | C07 | H5 | 0.5° | 0.1° |
C05 | C06 | C12 | H9 | 0.5° | 0.3° |
C06 | C07 | C08 | H5 | 180.0° | 179.8° |
C07 | C06 | C05 | H3 | 147.7° | 29.9° |
C07 | C06 | C05 | H4 | 29.7° | 149.9° |
C06 | C07 | C08 | H6 | 179.7° | 180.0° |
C07 | C06 | C12 | H9 | 179.6° | 179.9° |
H1 | N03 | C04 | H2 | 171.0° | 145.0° |
H2 | C04 | C05 | H3 | 167.9° | 175.0° |
H2 | C04 | C05 | H4 | 49.9° | 65.0° |
H5 | C07 | C08 | H6 | 0.3° | 0.1° |
H8 | C11 | C12 | H9 | 0.3° | 0.5° |
H11 | C18 | H12 | H13 | 120.0° | 120.0° |
H14 | C22 | C23 | H15 | 0.1° | 0.0° |
H16 | C29 | C30 | H17 | 0.4° | 0.3° |