0LX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
F18 | C15 | sing | 1.35Å | 1.32Å | |
C17 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
C09 | C08 | sing | 1.53Å | 1.54Å | |
C09 | N10 | sing | 1.47Å | 1.49Å | |
C07 | C08 | sing | 1.53Å | 1.51Å | |
C07 | C06 | sing | 1.53Å | 1.54Å | |
C12 | C11 | sing | 1.51Å | 1.48Å | |
C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
C06 | C05 | sing | 1.53Å | 1.48Å | |
C11 | N10 | sing | 1.47Å | 1.44Å | |
C05 | C19 | sing | 1.53Å | 1.56Å | |
C05 | C02 | sing | 1.51Å | 1.49Å | |
C19 | C20 | sing | 1.53Å | 1.51Å | |
O21 | C22 | sing | 1.43Å | 1.39Å | |
O21 | C20 | sing | 1.43Å | 1.37Å | |
C28 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
C28 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
C02 | N03 | sing | 1.35Å | 1.42Å | |
C02 | O01 | doub | 1.21Å | 1.21Å | |
C20 | C23 | sing | 1.51Å | 1.52Å | |
N03 | O04 | sing | 1.42Å | 1.33Å | |
C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C26 | F29 | sing | 1.35Å | 1.33Å | |
C26 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
N03 | H1 | sing | 0.97Å | 1.00Å | |
O04 | H2 | sing | 0.97Å | 0.95Å | |
C05 | H3 | sing | 1.09Å | 1.10Å | |
C06 | H4 | sing | 1.09Å | 1.10Å | |
C06 | H5 | sing | 1.09Å | 1.10Å | |
C07 | H6 | sing | 1.09Å | 1.10Å | |
C07 | H7 | sing | 1.09Å | 1.10Å | |
C08 | H8 | sing | 1.09Å | 1.10Å | |
C08 | H9 | sing | 1.09Å | 1.10Å | |
C09 | H10 | sing | 1.09Å | 1.10Å | |
C09 | H11 | sing | 1.09Å | 1.10Å | |
N10 | H12 | sing | 1.01Å | 1.00Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C11 | H15 | sing | 1.09Å | 1.10Å | |
C13 | H16 | sing | 1.08Å | 1.08Å | |
C14 | H17 | sing | 1.08Å | 1.08Å | |
C16 | H18 | sing | 1.08Å | 1.08Å | |
C17 | H19 | sing | 1.08Å | 1.08Å | |
C19 | H20 | sing | 1.09Å | 1.10Å | |
C19 | H21 | sing | 1.09Å | 1.10Å | |
C20 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H23 | sing | 1.09Å | 1.10Å | |
C22 | H24 | sing | 1.09Å | 1.10Å | |
C22 | H25 | sing | 1.09Å | 1.10Å | |
C24 | H26 | sing | 1.08Å | 1.08Å | |
C25 | H27 | sing | 1.08Å | 1.08Å | |
C27 | H28 | sing | 1.08Å | 1.08Å | |
C28 | H29 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C17 | C16 | C15 | 120.1° | 119.9° |
C16 | C17 | C12 | 120.1° | 120.1° |
C17 | C16 | H18 | 119.9° | 120.0° |
C16 | C17 | H19 | 119.9° | 119.9° |
C16 | C15 | F18 | 118.7° | 120.0° |
C16 | C15 | C14 | 120.3° | 119.9° |
C15 | C16 | H18 | 120.0° | 120.0° |
F18 | C15 | C14 | 121.1° | 120.1° |
C17 | C12 | C11 | 118.9° | 120.0° |
C17 | C12 | C13 | 119.7° | 120.1° |
C12 | C17 | H19 | 120.0° | 120.0° |
C15 | C14 | C13 | 119.5° | 120.0° |
C15 | C14 | H17 | 120.3° | 120.0° |
C08 | C09 | N10 | 111.2° | 109.4° |
C09 | C08 | C07 | 112.8° | 109.4° |
C09 | C08 | H8 | 108.6° | 109.5° |
C09 | C08 | H9 | 108.6° | 109.5° |
C08 | C09 | H10 | 109.1° | 109.5° |
C08 | C09 | H11 | 109.0° | 109.5° |
C09 | N10 | C11 | 111.4° | 111.0° |
N10 | C09 | H10 | 109.0° | 109.4° |
N10 | C09 | H11 | 109.1° | 109.4° |
C09 | N10 | H12 | 109.0° | 111.0° |
C08 | C07 | C06 | 111.6° | 109.5° |
C08 | C07 | H6 | 108.9° | 109.4° |
C08 | C07 | H7 | 108.9° | 109.5° |
C07 | C08 | H8 | 108.6° | 109.4° |
C07 | C08 | H9 | 108.6° | 109.5° |
C07 | C06 | C05 | 110.8° | 109.5° |
C07 | C06 | H4 | 109.2° | 109.4° |
C07 | C06 | H5 | 109.2° | 109.5° |
C06 | C07 | H6 | 108.9° | 109.5° |
C06 | C07 | H7 | 108.9° | 109.5° |
C11 | C12 | C13 | 121.4° | 119.9° |
C12 | C11 | N10 | 113.1° | 109.5° |
C12 | C11 | H14 | 108.6° | 109.5° |
C12 | C11 | H15 | 108.6° | 109.5° |
C12 | C13 | C14 | 120.4° | 120.0° |
C12 | C13 | H16 | 119.8° | 120.0° |
C14 | C13 | H16 | 119.8° | 120.0° |
C13 | C14 | H17 | 120.2° | 120.0° |
C06 | C05 | C19 | 112.2° | 109.4° |
C06 | C05 | C02 | 111.5° | 109.5° |
C06 | C05 | H3 | 108.8° | 109.5° |
C05 | C06 | H4 | 109.1° | 109.5° |
C05 | C06 | H5 | 109.1° | 109.5° |
C11 | N10 | H12 | 109.0° | 111.0° |
N10 | C11 | H14 | 108.6° | 109.5° |
N10 | C11 | H15 | 108.6° | 109.4° |
C19 | C05 | C02 | 107.8° | 109.5° |
C05 | C19 | C20 | 112.2° | 109.5° |
C19 | C05 | H3 | 107.8° | 109.5° |
C05 | C19 | H20 | 108.7° | 109.5° |
C05 | C19 | H21 | 108.8° | 109.5° |
C05 | C02 | N03 | 120.5° | 120.0° |
C05 | C02 | O01 | 118.7° | 120.0° |
C02 | C05 | H3 | 108.7° | 109.5° |
C19 | C20 | O21 | 113.6° | 109.5° |
C19 | C20 | C23 | 108.7° | 109.5° |
C20 | C19 | H20 | 108.8° | 109.4° |
C20 | C19 | H21 | 108.8° | 109.5° |
C19 | C20 | H22 | 108.3° | 109.4° |
C22 | O21 | C20 | 119.0° | 114.1° |
O21 | C22 | H23 | 109.5° | 109.5° |
O21 | C22 | H24 | 109.5° | 109.5° |
O21 | C22 | H25 | 109.4° | 109.4° |
O21 | C20 | C23 | 107.5° | 109.5° |
O21 | C20 | H22 | 110.3° | 109.4° |
C27 | C28 | C23 | 119.3° | 120.0° |
C28 | C27 | C26 | 119.9° | 120.0° |
C28 | C27 | H28 | 120.1° | 120.0° |
C27 | C28 | H29 | 120.4° | 120.0° |
C28 | C23 | C20 | 121.2° | 120.0° |
C28 | C23 | C24 | 120.1° | 120.1° |
C23 | C28 | H29 | 120.3° | 120.0° |
N03 | C02 | O01 | 120.5° | 120.0° |
C02 | N03 | O04 | 119.8° | 120.0° |
C02 | N03 | H1 | 120.1° | 120.0° |
C20 | C23 | C24 | 118.6° | 120.0° |
C23 | C20 | H22 | 108.3° | 109.5° |
O04 | N03 | H1 | 120.1° | 120.0° |
N03 | O04 | H2 | 109.5° | 114.0° |
C27 | C26 | F29 | 120.9° | 120.0° |
C27 | C26 | C25 | 120.5° | 120.0° |
C26 | C27 | H28 | 120.0° | 120.0° |
C23 | C24 | C25 | 120.7° | 120.1° |
C23 | C24 | H26 | 119.7° | 120.0° |
F29 | C26 | C25 | 118.6° | 120.1° |
C26 | C25 | C24 | 119.5° | 119.9° |
C26 | C25 | H27 | 120.3° | 120.0° |
C25 | C24 | H26 | 119.7° | 119.9° |
C24 | C25 | H27 | 120.2° | 120.1° |
H4 | C06 | H5 | 109.5° | 109.4° |
H6 | C07 | H7 | 109.5° | 109.4° |
H8 | C08 | H9 | 109.5° | 109.5° |
H10 | C09 | H11 | 109.4° | 109.5° |
H14 | C11 | H15 | 109.5° | 109.5° |
H20 | C19 | H21 | 109.5° | 109.5° |
H23 | C22 | H24 | 109.5° | 109.5° |
H23 | C22 | H25 | 109.4° | 109.5° |
H24 | C22 | H25 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C17 | C16 | C15 | H18 | 180.0° | 179.5° |
C17 | C16 | C15 | F18 | 179.6° | 179.8° |
C16 | C17 | C12 | H19 | 180.0° | 179.5° |
C17 | C16 | C15 | C14 | 0.3° | 0.3° |
C16 | C17 | C12 | C11 | 179.7° | 179.8° |
C16 | C17 | C12 | C13 | 0.8° | 0.5° |
C16 | C15 | F18 | C14 | 179.4° | 180.0° |
C15 | C16 | C17 | C12 | 0.7° | 0.5° |
C16 | C15 | C14 | C13 | 0.0° | 0.0° |
C16 | C15 | C14 | H17 | 180.0° | 180.0° |
C15 | C16 | C17 | H19 | 179.3° | 180.0° |
F18 | C15 | C14 | C13 | 179.4° | 180.0° |
F18 | C15 | C14 | H17 | 0.6° | 0.0° |
F18 | C15 | C16 | H18 | 0.4° | 0.3° |
C17 | C12 | C11 | C13 | 179.5° | 179.7° |
C17 | C12 | C13 | C14 | 0.6° | 0.3° |
C17 | C12 | C11 | N10 | 110.7° | 90.2° |
C17 | C12 | C11 | H14 | 9.8° | 149.7° |
C17 | C12 | C11 | H15 | 128.8° | 29.7° |
C17 | C12 | C13 | H16 | 179.4° | 179.8° |
C12 | C17 | C16 | H18 | 179.4° | 180.0° |
C15 | C14 | C13 | C12 | 0.2° | 0.0° |
C15 | C14 | C13 | H17 | 180.0° | 180.0° |
C15 | C14 | C13 | H16 | 179.8° | 180.0° |
C14 | C15 | C16 | H18 | 179.8° | 179.8° |
C08 | C09 | N10 | H10 | 120.3° | 120.0° |
C08 | C09 | N10 | H11 | 120.3° | 120.0° |
C09 | C08 | C07 | H8 | 120.5° | 120.0° |
C09 | C08 | C07 | H9 | 120.5° | 120.0° |
C09 | C08 | C07 | C06 | 167.0° | 180.0° |
C08 | C09 | N10 | C11 | 157.8° | 180.0° |
C09 | C08 | C07 | H6 | 46.7° | 60.0° |
C09 | C08 | C07 | H7 | 72.7° | 60.0° |
C09 | C08 | H8 | H9 | 118.5° | 120.1° |
C08 | C09 | H10 | H11 | 119.2° | 120.1° |
C08 | C09 | N10 | H12 | 81.8° | 56.0° |
N10 | C09 | C08 | C07 | 123.5° | 180.0° |
C09 | N10 | C11 | C12 | 60.1° | 180.0° |
C09 | N10 | C11 | H12 | 120.3° | 124.0° |
N10 | C09 | C08 | H8 | 116.1° | 60.0° |
N10 | C09 | C08 | H9 | 3.0° | 60.0° |
N10 | C09 | H10 | H11 | 119.2° | 120.0° |
C09 | N10 | C11 | H14 | 60.4° | 60.0° |
C09 | N10 | C11 | H15 | 179.3° | 60.0° |
C08 | C07 | C06 | H6 | 120.3° | 120.0° |
C08 | C07 | C06 | H7 | 120.3° | 120.0° |
C08 | C07 | C06 | C05 | 140.2° | 175.8° |
C08 | C07 | C06 | H4 | 99.6° | 64.2° |
C08 | C07 | C06 | H5 | 20.0° | 55.8° |
C08 | C07 | H6 | H7 | 119.0° | 120.0° |
C07 | C08 | H8 | H9 | 118.5° | 120.0° |
C07 | C08 | C09 | H10 | 116.3° | 60.1° |
C07 | C08 | C09 | H11 | 3.2° | 60.0° |
C07 | C06 | C05 | H4 | 120.2° | 120.0° |
C07 | C06 | C05 | H5 | 120.2° | 120.0° |
C07 | C06 | C05 | C19 | 173.5° | 175.5° |
C07 | C06 | C05 | C02 | 65.5° | 64.6° |
C07 | C06 | C05 | H3 | 54.3° | 55.5° |
C07 | C06 | H4 | H5 | 119.4° | 119.9° |
C06 | C07 | H6 | H7 | 119.1° | 120.0° |
C06 | C07 | C08 | H8 | 72.5° | 60.0° |
C06 | C07 | C08 | H9 | 46.5° | 59.9° |
C11 | C12 | C13 | C14 | 179.9° | 180.0° |
C12 | C11 | N10 | H14 | 120.6° | 120.0° |
C12 | C11 | N10 | H15 | 120.5° | 120.0° |
C12 | C11 | N10 | H12 | 60.2° | 56.0° |
C12 | C11 | H14 | H15 | 118.4° | 120.0° |
C11 | C12 | C13 | H16 | 0.0° | 0.1° |
C11 | C12 | C17 | H19 | 0.3° | 0.2° |
C12 | C13 | C14 | H16 | 180.0° | 179.9° |
C13 | C12 | C11 | N10 | 69.8° | 90.0° |
C13 | C12 | C11 | H14 | 169.7° | 30.0° |
C13 | C12 | C11 | H15 | 50.7° | 150.0° |
C12 | C13 | C14 | H17 | 179.8° | 180.0° |
C13 | C12 | C17 | H19 | 179.2° | 180.0° |
C06 | C05 | C19 | C02 | 123.1° | 120.0° |
C06 | C05 | C19 | H3 | 119.8° | 120.0° |
C06 | C05 | C02 | H3 | 120.0° | 120.0° |
C06 | C05 | C19 | C20 | 174.5° | 174.6° |
C06 | C05 | C02 | N03 | 122.3° | 95.9° |
C06 | C05 | C02 | O01 | 62.9° | 83.9° |
C05 | C06 | H4 | H5 | 119.3° | 120.1° |
C05 | C06 | C07 | H6 | 19.9° | 55.9° |
C05 | C06 | C07 | H7 | 99.5° | 64.1° |
C06 | C05 | C19 | H20 | 65.0° | 54.6° |
C06 | C05 | C19 | H21 | 54.1° | 65.4° |
C11 | N10 | C09 | H10 | 37.5° | 60.0° |
C11 | N10 | C09 | H11 | 81.9° | 60.0° |
N10 | C11 | H14 | H15 | 118.3° | 119.9° |
C19 | C05 | C02 | H3 | 116.5° | 120.0° |
C05 | C19 | C20 | H20 | 120.4° | 119.9° |
C05 | C19 | C20 | H21 | 120.4° | 120.0° |
C05 | C19 | C20 | O21 | 72.3° | 65.0° |
C19 | C05 | C02 | N03 | 114.2° | 144.2° |
C19 | C05 | C02 | O01 | 60.6° | 36.0° |
C05 | C19 | C20 | C23 | 168.1° | 174.9° |
C19 | C05 | C06 | H4 | 53.3° | 64.6° |
C19 | C05 | C06 | H5 | 66.3° | 55.5° |
C05 | C19 | H20 | H21 | 118.7° | 120.0° |
C05 | C19 | C20 | H22 | 50.6° | 54.9° |
C02 | C05 | C19 | C20 | 51.4° | 65.5° |
C05 | C02 | N03 | O01 | 174.7° | 179.8° |
C05 | C02 | N03 | O04 | 176.9° | 175.3° |
C05 | C02 | N03 | H1 | 3.1° | 4.7° |
C02 | C05 | C06 | H4 | 174.2° | 55.4° |
C02 | C05 | C06 | H5 | 54.7° | 175.4° |
C02 | C05 | C19 | H20 | 171.9° | 174.6° |
C02 | C05 | C19 | H21 | 69.0° | 54.6° |
C19 | C20 | O21 | C22 | 177.3° | 103.1° |
C19 | C20 | O21 | C23 | 120.3° | 120.1° |
C19 | C20 | O21 | H22 | 121.8° | 119.9° |
C19 | C20 | C23 | C28 | 60.9° | 80.3° |
C19 | C20 | C23 | H22 | 117.5° | 120.0° |
C19 | C20 | C23 | C24 | 116.8° | 100.0° |
C20 | C19 | C05 | H3 | 65.7° | 54.6° |
C20 | C19 | H20 | H21 | 118.7° | 120.0° |
C22 | O21 | C20 | C23 | 62.4° | 136.9° |
C22 | O21 | C20 | H22 | 55.5° | 16.9° |
O21 | C22 | H23 | H24 | 120.0° | 120.0° |
O21 | C22 | H23 | H25 | 120.0° | 119.9° |
O21 | C22 | H24 | H25 | 120.0° | 119.9° |
O21 | C20 | C23 | C28 | 62.4° | 39.8° |
O21 | C20 | C23 | H22 | 119.1° | 120.0° |
O21 | C20 | C23 | C24 | 119.9° | 140.0° |
O21 | C20 | C19 | H20 | 48.1° | 54.9° |
O21 | C20 | C19 | H21 | 167.3° | 175.0° |
C20 | O21 | C22 | H23 | 180.0° | 61.5° |
C20 | O21 | C22 | H24 | 60.0° | 178.5° |
C20 | O21 | C22 | H25 | 60.0° | 58.4° |
C27 | C28 | C23 | H29 | 180.0° | 179.5° |
C27 | C28 | C23 | C20 | 178.2° | 179.8° |
C28 | C27 | C26 | H28 | 180.0° | 179.8° |
C27 | C28 | C23 | C24 | 0.6° | 0.5° |
C28 | C27 | C26 | F29 | 179.1° | 179.8° |
C28 | C27 | C26 | C25 | 1.0° | 0.3° |
C28 | C23 | C20 | C24 | 177.6° | 179.8° |
C23 | C28 | C27 | C26 | 0.9° | 0.5° |
C28 | C23 | C24 | C25 | 0.5° | 0.2° |
C28 | C23 | C20 | H22 | 178.4° | 159.8° |
C28 | C23 | C24 | H26 | 179.5° | 179.8° |
C23 | C28 | C27 | H28 | 179.1° | 179.7° |
C02 | N03 | O04 | H1 | 180.0° | 180.0° |
C02 | N03 | O04 | H2 | 3.9° | 180.0° |
N03 | C02 | C05 | H3 | 2.3° | 24.2° |
O01 | C02 | N03 | O04 | 8.5° | 4.9° |
O01 | C02 | N03 | H1 | 171.5° | 175.1° |
O01 | C02 | C05 | H3 | 177.1° | 156.0° |
C20 | C23 | C24 | C25 | 178.1° | 180.0° |
C23 | C20 | C19 | H20 | 71.5° | 65.1° |
C23 | C20 | C19 | H21 | 47.7° | 54.9° |
C20 | C23 | C24 | H26 | 1.9° | 0.0° |
C20 | C23 | C28 | H29 | 1.8° | 0.3° |
C27 | C26 | F29 | C25 | 179.9° | 180.0° |
C27 | C26 | C25 | C24 | 0.8° | 0.0° |
C27 | C26 | C25 | H27 | 179.2° | 180.0° |
C26 | C27 | C28 | H29 | 179.1° | 180.0° |
C23 | C24 | C25 | C26 | 0.5° | 0.0° |
C23 | C24 | C25 | H26 | 180.0° | 180.0° |
C24 | C23 | C20 | H22 | 0.8° | 20.0° |
C23 | C24 | C25 | H27 | 179.5° | 180.0° |
C24 | C23 | C28 | H29 | 179.4° | 180.0° |
F29 | C26 | C25 | C24 | 179.3° | 180.0° |
F29 | C26 | C25 | H27 | 0.7° | 0.0° |
F29 | C26 | C27 | H28 | 0.9° | 0.0° |
C26 | C25 | C24 | H27 | 180.0° | 180.0° |
C26 | C25 | C24 | H26 | 179.4° | 180.0° |
C25 | C26 | C27 | H28 | 179.0° | 179.9° |
H1 | N03 | O04 | H2 | 176.1° | 0.0° |
H3 | C05 | C06 | H4 | 65.9° | 175.4° |
H3 | C05 | C06 | H5 | 174.6° | 64.5° |
H3 | C05 | C19 | H20 | 54.7° | 65.4° |
H3 | C05 | C19 | H21 | 173.9° | 174.6° |
H4 | C06 | C07 | H6 | 140.1° | 175.9° |
H4 | C06 | C07 | H7 | 20.7° | 55.9° |
H5 | C06 | C07 | H6 | 100.3° | 64.2° |
H5 | C06 | C07 | H7 | 140.3° | 175.8° |
H6 | C07 | C08 | H8 | 167.2° | 180.0° |
H6 | C07 | C08 | H9 | 73.8° | 60.1° |
H7 | C07 | C08 | H8 | 47.8° | 60.0° |
H7 | C07 | C08 | H9 | 166.8° | 180.0° |
H8 | C08 | C09 | H10 | 4.2° | NaN° |
H8 | C08 | C09 | H11 | 123.7° | 59.9° |
H9 | C08 | C09 | H10 | 123.3° | 59.9° |
H9 | C08 | C09 | H11 | 117.3° | 180.0° |
H10 | C09 | N10 | H12 | 157.9° | 176.0° |
H11 | C09 | N10 | H12 | 38.4° | 64.0° |
H12 | N10 | C11 | H14 | 179.3° | 176.0° |
H12 | N10 | C11 | H15 | 60.3° | 64.0° |
H16 | C13 | C14 | H17 | 0.2° | 0.0° |
H18 | C16 | C17 | H19 | 0.6° | 0.5° |
H20 | C19 | C20 | H22 | 171.0° | 174.9° |
H21 | C19 | C20 | H22 | 69.8° | 65.1° |
H23 | C22 | H24 | H25 | 120.0° | 120.1° |
H26 | C24 | C25 | H27 | 0.6° | 0.0° |
H28 | C27 | C28 | H29 | 0.9° | 0.2° |