8GI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C16 | C17 | sing | 1.54Å | 1.50Å | |
C16 | C15 | sing | 1.54Å | 1.49Å | |
C17 | C13 | sing | 1.51Å | 1.55Å | |
C15 | C14 | sing | 1.51Å | 1.52Å | |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
C14 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
O18 | C04 | doub | 1.22Å | 1.16Å | |
C11 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
C11 | C10 | sing | 1.51Å | 1.52Å | |
C06 | C07 | sing | 1.39Å | 1.41Å | Aromatic |
C06 | N05 | sing | 1.40Å | 1.46Å | |
C04 | N05 | sing | 1.35Å | 1.45Å | |
C04 | N03 | sing | 1.35Å | 1.44Å | |
C07 | C08 | sing | 1.51Å | 1.54Å | |
C10 | C09 | sing | 1.54Å | 1.51Å | |
N03 | S02 | sing | 1.66Å | 1.68Å | |
O28 | S02 | doub | 1.42Å | 1.45Å | |
O01 | S02 | doub | 1.42Å | 1.43Å | |
S02 | C19 | sing | 1.76Å | 1.81Å | |
C08 | C09 | sing | 1.54Å | 1.52Å | |
C19 | C20 | doub | 1.34Å | 1.38Å | Aromatic |
C19 | O27 | sing | 1.34Å | 1.33Å | Aromatic |
C20 | C21 | sing | 1.41Å | 1.38Å | Aromatic |
O27 | C26 | sing | 1.34Å | 1.34Å | Aromatic |
C21 | C26 | doub | 1.35Å | 1.38Å | Aromatic |
C21 | C22 | sing | 1.51Å | 1.51Å | |
O24 | C22 | sing | 1.43Å | 1.39Å | |
C25 | C22 | sing | 1.53Å | 1.52Å | |
C22 | C23 | sing | 1.53Å | 1.52Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C20 | H7 | sing | 1.08Å | 1.08Å | |
C26 | H8 | sing | 1.08Å | 1.08Å | |
N03 | H9 | sing | 0.97Å | 1.00Å | |
N05 | H10 | sing | 0.97Å | 1.00Å | |
C08 | H11 | sing | 1.09Å | 1.10Å | |
C08 | H12 | sing | 1.09Å | 1.10Å | |
C09 | H13 | sing | 1.09Å | 1.10Å | |
C09 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H17 | sing | 1.09Å | 1.10Å | |
C23 | H18 | sing | 1.09Å | 1.10Å | |
C23 | H19 | sing | 1.09Å | 1.10Å | |
C23 | H20 | sing | 1.09Å | 1.10Å | |
O24 | H21 | sing | 0.97Å | 0.95Å | |
C25 | H22 | sing | 1.09Å | 1.10Å | |
C25 | H23 | sing | 1.09Å | 1.10Å | |
C25 | H24 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C17 | C16 | C15 | 103.8° | 102.3° |
C16 | C17 | C13 | 104.7° | 105.2° |
C16 | C17 | H5 | 110.6° | 110.4° |
C16 | C17 | H6 | 110.6° | 110.3° |
C17 | C16 | H16 | 110.9° | 110.9° |
C17 | C16 | H17 | 110.9° | 110.8° |
C16 | C15 | C14 | 107.0° | 105.1° |
C16 | C15 | H3 | 110.1° | 110.3° |
C16 | C15 | H4 | 110.1° | 110.4° |
C15 | C16 | H16 | 110.9° | 110.9° |
C15 | C16 | H17 | 110.9° | 110.8° |
C17 | C13 | C12 | 130.8° | 130.4° |
C17 | C13 | C14 | 108.4° | 109.7° |
C13 | C17 | H5 | 110.6° | 110.3° |
C13 | C17 | H6 | 110.7° | 110.3° |
C15 | C14 | C13 | 107.2° | 109.8° |
C15 | C14 | C06 | 132.3° | 130.5° |
C14 | C15 | H3 | 110.1° | 110.3° |
C14 | C15 | H4 | 110.1° | 110.4° |
C12 | C13 | C14 | 120.7° | 119.9° |
C13 | C12 | C11 | 118.9° | 120.6° |
C13 | C12 | H15 | 120.6° | 119.8° |
C13 | C14 | C06 | 120.5° | 119.7° |
C12 | C11 | C07 | 120.5° | 119.8° |
C12 | C11 | C10 | 131.2° | 130.5° |
C11 | C12 | H15 | 120.6° | 119.6° |
C14 | C06 | C07 | 118.5° | 120.3° |
C14 | C06 | N05 | 122.2° | 119.9° |
O18 | C04 | N05 | 116.0° | 120.0° |
O18 | C04 | N03 | 112.2° | 120.0° |
C07 | C11 | C10 | 108.3° | 109.7° |
C11 | C07 | C06 | 120.9° | 119.7° |
C11 | C07 | C08 | 108.2° | 109.8° |
C11 | C10 | C09 | 103.5° | 105.2° |
C11 | C10 | H1 | 110.9° | 110.3° |
C11 | C10 | H2 | 111.0° | 110.4° |
C07 | C06 | N05 | 119.2° | 119.8° |
C06 | C07 | C08 | 131.0° | 130.5° |
C06 | N05 | C04 | 111.7° | 120.0° |
C06 | N05 | H10 | 124.2° | 120.0° |
N05 | C04 | N03 | 131.8° | 120.0° |
C04 | N05 | H10 | 124.1° | 120.0° |
C04 | N03 | S02 | 129.7° | 120.0° |
C04 | N03 | H9 | 115.2° | 120.0° |
C07 | C08 | C09 | 102.7° | 105.2° |
C07 | C08 | H11 | 111.1° | 110.3° |
C07 | C08 | H12 | 111.1° | 110.3° |
C10 | C09 | C08 | 102.6° | 102.4° |
C09 | C10 | H1 | 111.0° | 110.3° |
C09 | C10 | H2 | 111.0° | 110.3° |
C10 | C09 | H13 | 111.2° | 110.8° |
C10 | C09 | H14 | 111.1° | 110.9° |
N03 | S02 | O28 | 111.5° | 106.4° |
N03 | S02 | O01 | 113.3° | 106.4° |
N03 | S02 | C19 | 103.3° | 107.2° |
S02 | N03 | H9 | 115.2° | 120.0° |
O28 | S02 | O01 | 101.6° | 123.1° |
O28 | S02 | C19 | 112.5° | 106.4° |
O01 | S02 | C19 | 114.9° | 106.4° |
S02 | C19 | C20 | 123.4° | 125.8° |
S02 | C19 | O27 | 128.4° | 125.8° |
C09 | C08 | H11 | 111.1° | 110.3° |
C09 | C08 | H12 | 111.1° | 110.3° |
C08 | C09 | H13 | 111.2° | 110.8° |
C08 | C09 | H14 | 111.1° | 110.8° |
C20 | C19 | O27 | 108.2° | 108.4° |
C19 | C20 | C21 | 106.8° | 106.9° |
C19 | C20 | H7 | 126.6° | 126.6° |
C19 | O27 | C26 | 110.1° | 109.5° |
C20 | C21 | C26 | 107.3° | 106.8° |
C20 | C21 | C22 | 126.0° | 126.6° |
C21 | C20 | H7 | 126.6° | 126.5° |
O27 | C26 | C21 | 107.6° | 108.5° |
O27 | C26 | H8 | 126.2° | 125.8° |
C26 | C21 | C22 | 126.8° | 126.6° |
C21 | C26 | H8 | 126.2° | 125.8° |
C21 | C22 | O24 | 109.8° | 109.5° |
C21 | C22 | C25 | 109.9° | 109.5° |
C21 | C22 | C23 | 108.4° | 109.5° |
O24 | C22 | C25 | 108.7° | 109.5° |
O24 | C22 | C23 | 110.2° | 109.4° |
C22 | O24 | H21 | 109.5° | 114.0° |
C25 | C22 | C23 | 109.9° | 109.5° |
C22 | C25 | H22 | 109.5° | 109.5° |
C22 | C25 | H23 | 109.5° | 109.5° |
C22 | C25 | H24 | 109.5° | 109.5° |
C22 | C23 | H18 | 109.5° | 109.4° |
C22 | C23 | H19 | 109.5° | 109.5° |
C22 | C23 | H20 | 109.4° | 109.4° |
H1 | C10 | H2 | 109.4° | 110.2° |
H3 | C15 | H4 | 109.5° | 110.3° |
H5 | C17 | H6 | 109.5° | 110.2° |
H11 | C08 | H12 | 109.5° | 110.3° |
H13 | C09 | H14 | 109.5° | 110.9° |
H16 | C16 | H17 | 109.5° | 110.8° |
H18 | C23 | H19 | 109.5° | 109.5° |
H18 | C23 | H20 | 109.4° | 109.5° |
H19 | C23 | H20 | 109.5° | 109.4° |
H22 | C25 | H23 | 109.4° | 109.5° |
H22 | C25 | H24 | 109.5° | 109.5° |
H23 | C25 | H24 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C17 | C16 | C15 | H16 | 119.1° | 118.3° |
C17 | C16 | C15 | H17 | 119.1° | 118.2° |
C16 | C17 | C13 | H5 | 119.2° | 119.0° |
C16 | C17 | C13 | H6 | 119.2° | 119.0° |
C17 | C16 | C15 | C14 | 29.2° | 26.4° |
C16 | C17 | C13 | C12 | 162.4° | 162.8° |
C16 | C17 | C13 | C14 | 17.8° | 17.3° |
C17 | C16 | C15 | H3 | 148.8° | 145.3° |
C17 | C16 | C15 | H4 | 90.4° | 92.6° |
C16 | C17 | H5 | H6 | 122.2° | 122.1° |
C17 | C16 | H16 | H17 | 122.6° | 123.5° |
C15 | C16 | C17 | C13 | 28.3° | 26.4° |
C16 | C15 | C14 | H3 | 119.6° | 118.9° |
C16 | C15 | C14 | H4 | 119.6° | 119.0° |
C16 | C15 | C14 | C13 | 18.5° | 17.2° |
C16 | C15 | C14 | C06 | 162.8° | 162.8° |
C16 | C15 | H3 | H4 | 121.2° | 122.2° |
C15 | C16 | C17 | H5 | 90.9° | 92.6° |
C15 | C16 | C17 | H6 | 147.6° | 145.3° |
C15 | C16 | H16 | H17 | 122.7° | 123.5° |
C17 | C13 | C14 | C15 | 0.2° | 0.0° |
C17 | C13 | C12 | C14 | 179.7° | 179.9° |
C17 | C13 | C12 | C11 | 180.0° | 180.0° |
C17 | C13 | C14 | C06 | 179.1° | 180.0° |
C13 | C17 | H5 | H6 | 122.2° | 122.0° |
C17 | C13 | C12 | H15 | 0.0° | 0.1° |
C13 | C17 | C16 | H16 | 90.8° | 91.9° |
C13 | C17 | C16 | H17 | 147.4° | 144.6° |
C15 | C14 | C13 | C12 | 179.6° | 180.0° |
C15 | C14 | C13 | C06 | 178.9° | 180.0° |
C15 | C14 | C06 | C07 | 179.8° | 180.0° |
C15 | C14 | C06 | N05 | 3.2° | 0.0° |
C14 | C15 | H3 | H4 | 121.1° | 122.1° |
C14 | C15 | C16 | H16 | 89.9° | 91.9° |
C14 | C15 | C16 | H17 | 148.3° | 144.6° |
C13 | C12 | C11 | H15 | 180.0° | 180.0° |
C12 | C13 | C14 | C06 | 0.7° | 0.0° |
C13 | C12 | C11 | C07 | 0.2° | 0.0° |
C13 | C12 | C11 | C10 | 179.6° | 179.9° |
C12 | C13 | C17 | H5 | 78.4° | 78.2° |
C12 | C13 | C17 | H6 | 43.2° | 43.8° |
C14 | C13 | C12 | C11 | 0.3° | 0.1° |
C13 | C14 | C06 | C07 | 1.7° | 0.0° |
C13 | C14 | C06 | N05 | 178.2° | 180.0° |
C13 | C14 | C15 | H3 | 138.1° | 136.1° |
C13 | C14 | C15 | H4 | 101.1° | 101.8° |
C14 | C13 | C17 | H5 | 101.4° | 101.8° |
C14 | C13 | C17 | H6 | 137.1° | 136.2° |
C14 | C13 | C12 | H15 | 179.7° | 180.0° |
C12 | C11 | C07 | C10 | 179.5° | 180.0° |
C12 | C11 | C07 | C06 | 0.8° | 0.0° |
C12 | C11 | C07 | C08 | 179.5° | 179.9° |
C12 | C11 | C10 | C09 | 156.3° | 162.8° |
C12 | C11 | C10 | H1 | 37.3° | 78.3° |
C12 | C11 | C10 | H2 | 84.6° | 43.8° |
C14 | C06 | C07 | C11 | 1.8° | 0.1° |
C14 | C06 | C07 | N05 | 176.6° | 180.0° |
C14 | C06 | N05 | C04 | 94.9° | 88.9° |
C14 | C06 | C07 | C08 | 179.9° | 179.9° |
C06 | C14 | C15 | H3 | 43.2° | 43.9° |
C06 | C14 | C15 | H4 | 77.6° | 78.2° |
C14 | C06 | N05 | H10 | 85.1° | 91.2° |
O18 | C04 | N05 | C06 | 0.8° | 4.9° |
O18 | C04 | N05 | N03 | 177.9° | 179.9° |
O18 | C04 | N03 | S02 | 179.1° | 0.1° |
O18 | C04 | N03 | H9 | 0.9° | 180.0° |
O18 | C04 | N05 | H10 | 179.2° | 175.0° |
C11 | C07 | C06 | C08 | 178.3° | 180.0° |
C11 | C07 | C06 | N05 | 178.4° | 180.0° |
C07 | C11 | C10 | C09 | 23.1° | 17.2° |
C11 | C07 | C08 | C09 | 22.9° | 17.2° |
C07 | C11 | C10 | H1 | 142.1° | 101.7° |
C07 | C11 | C10 | H2 | 96.0° | 136.2° |
C11 | C07 | C08 | H11 | 96.0° | 101.8° |
C11 | C07 | C08 | H12 | 141.8° | 136.1° |
C07 | C11 | C12 | H15 | 179.8° | 180.0° |
C10 | C11 | C07 | C06 | 178.7° | 180.0° |
C10 | C11 | C07 | C08 | 0.0° | 0.0° |
C11 | C10 | C09 | H1 | 119.1° | 118.9° |
C11 | C10 | C09 | H2 | 119.1° | 119.1° |
C11 | C10 | C09 | C08 | 36.5° | 26.3° |
C11 | C10 | H1 | H2 | 122.8° | 122.2° |
C11 | C10 | C09 | H13 | 82.4° | 91.9° |
C11 | C10 | C09 | H14 | 155.4° | 144.6° |
C10 | C11 | C12 | H15 | 0.4° | 0.0° |
C07 | C06 | N05 | C04 | 81.6° | 91.2° |
C06 | C07 | C08 | C09 | 155.6° | 162.8° |
C07 | C06 | N05 | H10 | 98.4° | 88.8° |
C06 | C07 | C08 | H11 | 85.5° | 78.2° |
C06 | C07 | C08 | H12 | 36.7° | 43.9° |
C06 | N05 | C04 | H10 | 180.0° | 179.9° |
C06 | N05 | C04 | N03 | 178.7° | 175.0° |
N05 | C06 | C07 | C08 | 3.3° | 0.1° |
N05 | C04 | N03 | S02 | 2.9° | 180.0° |
N05 | C04 | N03 | H9 | 177.1° | 0.0° |
C04 | N03 | S02 | H9 | 180.0° | 180.0° |
C04 | N03 | S02 | O28 | 148.9° | 48.5° |
C04 | N03 | S02 | O01 | 35.0° | 178.6° |
C04 | N03 | S02 | C19 | 89.9° | 65.0° |
N03 | C04 | N05 | H10 | 1.3° | 5.1° |
C07 | C08 | C09 | C10 | 36.2° | 26.3° |
C07 | C08 | C09 | H11 | 118.9° | 118.9° |
C07 | C08 | C09 | H12 | 118.9° | 118.9° |
C07 | C08 | H11 | H12 | 123.1° | 122.1° |
C07 | C08 | C09 | H13 | 82.7° | 91.9° |
C07 | C08 | C09 | H14 | 155.1° | 144.6° |
C10 | C09 | C08 | H13 | 118.9° | 118.2° |
C10 | C09 | C08 | H14 | 118.9° | 118.3° |
C09 | C10 | H1 | H2 | 122.8° | 122.0° |
C10 | C09 | C08 | H11 | 82.7° | 92.6° |
C10 | C09 | C08 | H12 | 155.1° | 145.2° |
C10 | C09 | H13 | H14 | 123.2° | 123.5° |
N03 | S02 | O28 | O01 | 121.0° | 122.9° |
N03 | S02 | O28 | C19 | 115.6° | 114.1° |
N03 | S02 | O01 | C19 | 118.5° | 114.1° |
N03 | S02 | C19 | C20 | 36.6° | 90.0° |
N03 | S02 | C19 | O27 | 142.5° | 89.6° |
O28 | S02 | O01 | C19 | 121.8° | 122.9° |
O28 | S02 | C19 | C20 | 83.9° | 156.4° |
O28 | S02 | C19 | O27 | 97.0° | 24.0° |
O28 | S02 | N03 | H9 | 31.0° | 131.4° |
O01 | S02 | C19 | C20 | 160.5° | 23.6° |
O01 | S02 | C19 | O27 | 18.6° | 156.9° |
O01 | S02 | N03 | H9 | 144.9° | 1.5° |
S02 | C19 | C20 | O27 | 179.3° | 179.6° |
S02 | C19 | C20 | C21 | 179.8° | 180.0° |
S02 | C19 | O27 | C26 | 179.8° | 180.0° |
S02 | C19 | C20 | H7 | 0.2° | 0.3° |
C19 | S02 | N03 | H9 | 90.1° | 115.0° |
C08 | C09 | C10 | H1 | 155.6° | 92.6° |
C08 | C09 | C10 | H2 | 82.5° | 145.4° |
C09 | C08 | H11 | H12 | 123.1° | 122.1° |
C08 | C09 | H13 | H14 | 123.2° | 123.5° |
C19 | C20 | C21 | H7 | 180.0° | 179.7° |
C20 | C19 | O27 | C26 | 0.6° | 0.4° |
C19 | C20 | C21 | C26 | 0.3° | 0.2° |
C19 | C20 | C21 | C22 | 179.7° | 179.8° |
O27 | C19 | C20 | C21 | 0.5° | 0.4° |
C19 | O27 | C26 | C21 | 0.5° | 0.2° |
O27 | C19 | C20 | H7 | 179.4° | 179.9° |
C19 | O27 | C26 | H8 | 179.5° | 179.8° |
C20 | C21 | C26 | O27 | 0.1° | 0.0° |
C20 | C21 | C26 | C22 | 180.0° | 180.0° |
C20 | C21 | C22 | O24 | 52.7° | 30.0° |
C20 | C21 | C22 | C25 | 66.8° | 90.0° |
C20 | C21 | C22 | C23 | 173.1° | 150.0° |
C20 | C21 | C26 | H8 | 179.9° | 180.0° |
O27 | C26 | C21 | H8 | 180.0° | 180.0° |
O27 | C26 | C21 | C22 | 179.9° | 180.0° |
C26 | C21 | C22 | O24 | 127.3° | 150.0° |
C26 | C21 | C22 | C25 | 113.2° | 90.0° |
C26 | C21 | C22 | C23 | 6.9° | 30.0° |
C26 | C21 | C20 | H7 | 179.7° | 180.0° |
C21 | C22 | O24 | C25 | 120.3° | 120.0° |
C21 | C22 | O24 | C23 | 119.3° | 120.0° |
C21 | C22 | C25 | C23 | 119.1° | 120.0° |
C22 | C21 | C20 | H7 | 0.3° | 0.0° |
C22 | C21 | C26 | H8 | 0.1° | 0.0° |
C21 | C22 | C23 | H18 | 180.0° | 60.0° |
C21 | C22 | C23 | H19 | 60.0° | 180.0° |
C21 | C22 | C23 | H20 | 60.0° | 60.0° |
C21 | C22 | O24 | H21 | 180.0° | 180.0° |
C21 | C22 | C25 | H22 | 180.0° | 60.0° |
C21 | C22 | C25 | H23 | 60.0° | 180.0° |
C21 | C22 | C25 | H24 | 60.0° | 60.0° |
O24 | C22 | C25 | C23 | 120.6° | 120.0° |
O24 | C22 | C23 | H18 | 59.8° | 60.0° |
O24 | C22 | C23 | H19 | 179.8° | 60.0° |
O24 | C22 | C23 | H20 | 60.2° | 179.9° |
O24 | C22 | C25 | H22 | 59.8° | 180.0° |
O24 | C22 | C25 | H23 | 60.2° | 59.9° |
O24 | C22 | C25 | H24 | 179.8° | 60.0° |
C25 | C22 | C23 | H18 | 59.9° | 180.0° |
C25 | C22 | C23 | H19 | 60.1° | 60.0° |
C25 | C22 | C23 | H20 | 179.9° | 60.0° |
C25 | C22 | O24 | H21 | 59.7° | 60.0° |
C22 | C25 | H22 | H23 | 120.0° | 120.0° |
C22 | C25 | H22 | H24 | 120.0° | 120.0° |
C22 | C25 | H23 | H24 | 120.0° | 120.0° |
C22 | C23 | H18 | H19 | 120.0° | 120.0° |
C22 | C23 | H18 | H20 | 120.0° | 120.0° |
C22 | C23 | H19 | H20 | 120.0° | 119.9° |
C23 | C22 | O24 | H21 | 60.7° | 60.0° |
C23 | C22 | C25 | H22 | 60.9° | 60.0° |
C23 | C22 | C25 | H23 | 179.2° | 60.0° |
C23 | C22 | C25 | H24 | 59.2° | 180.0° |
H1 | C10 | C09 | H13 | 36.7° | 149.2° |
H1 | C10 | C09 | H14 | 85.5° | 25.6° |
H2 | C10 | C09 | H13 | 158.6° | 27.2° |
H2 | C10 | C09 | H14 | 36.3° | 96.4° |
H3 | C15 | C16 | H16 | 29.7° | 27.0° |
H3 | C15 | C16 | H17 | 92.1° | 96.5° |
H4 | C15 | C16 | H16 | 150.5° | 149.1° |
H4 | C15 | C16 | H17 | 28.7° | 25.6° |
H5 | C17 | C16 | H16 | 150.0° | 149.1° |
H5 | C17 | C16 | H17 | 28.2° | 25.6° |
H6 | C17 | C16 | H16 | 28.5° | 27.0° |
H6 | C17 | C16 | H17 | 93.3° | 96.5° |
H11 | C08 | C09 | H13 | 158.4° | 149.2° |
H11 | C08 | C09 | H14 | 36.2° | 25.6° |
H12 | C08 | C09 | H13 | 36.2° | 27.1° |
H12 | C08 | C09 | H14 | 86.0° | 96.5° |
H18 | C23 | H19 | H20 | 120.0° | 120.1° |
H22 | C25 | H23 | H24 | 120.0° | 120.0° |