8KS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
C09 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
C08 | C07 | sing | 1.38Å | 1.42Å | Aromatic |
C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
O01 | C02 | doub | 1.21Å | 1.24Å | |
C07 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
O03 | C02 | sing | 1.34Å | 1.24Å | |
C02 | C04 | sing | 1.51Å | 1.54Å | |
C11 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C06 | C05 | sing | 1.51Å | 1.52Å | |
C04 | C05 | sing | 1.54Å | 1.56Å | |
C04 | C26 | sing | 1.54Å | 1.58Å | |
C23 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
C23 | C24 | sing | 1.36Å | 1.37Å | Aromatic |
C05 | C12 | sing | 1.54Å | 1.60Å | |
C22 | C21 | sing | 1.36Å | 1.36Å | Aromatic |
C24 | C25 | doub | 1.40Å | 1.44Å | Aromatic |
C21 | C20 | doub | 1.41Å | 1.42Å | Aromatic |
O14 | C13 | doub | 1.21Å | 1.23Å | |
C26 | C12 | sing | 1.54Å | 1.57Å | |
C26 | C27 | sing | 1.51Å | 1.49Å | |
C12 | C13 | sing | 1.51Å | 1.45Å | |
C25 | C20 | sing | 1.42Å | 1.41Å | Aromatic |
C25 | C16 | sing | 1.41Å | 1.45Å | Aromatic |
C13 | O15 | sing | 1.34Å | 1.39Å | |
C20 | C19 | sing | 1.41Å | 1.45Å | Aromatic |
C27 | C32 | doub | 1.38Å | 1.41Å | Aromatic |
C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
C32 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
O15 | C16 | sing | 1.36Å | 1.37Å | |
C16 | C17 | doub | 1.37Å | 1.39Å | Aromatic |
C19 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
C31 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
C29 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
C17 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
C12 | H1 | sing | 1.09Å | 1.10Å | |
C11 | H2 | sing | 1.08Å | 1.08Å | |
C10 | H3 | sing | 1.08Å | 1.08Å | |
O03 | H4 | sing | 0.97Å | 0.95Å | |
C04 | H5 | sing | 1.09Å | 1.10Å | |
C05 | H6 | sing | 1.09Å | 1.10Å | |
C07 | H7 | sing | 1.08Å | 1.08Å | |
C08 | H8 | sing | 1.08Å | 1.08Å | |
C09 | H9 | sing | 1.08Å | 1.08Å | |
C17 | H10 | sing | 1.08Å | 1.08Å | |
C18 | H11 | sing | 1.08Å | 1.08Å | |
C19 | H12 | sing | 1.08Å | 1.08Å | |
C21 | H13 | sing | 1.08Å | 1.08Å | |
C22 | H14 | sing | 1.08Å | 1.08Å | |
C23 | H15 | sing | 1.08Å | 1.08Å | |
C24 | H16 | sing | 1.08Å | 1.08Å | |
C26 | H17 | sing | 1.09Å | 1.10Å | |
C28 | H18 | sing | 1.08Å | 1.08Å | |
C29 | H19 | sing | 1.08Å | 1.08Å | |
C30 | H20 | sing | 1.08Å | 1.08Å | |
C31 | H21 | sing | 1.08Å | 1.08Å | |
C32 | H22 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C08 | C09 | C10 | 118.3° | 120.0° |
C09 | C08 | C07 | 121.4° | 120.0° |
C09 | C08 | H8 | 119.3° | 120.0° |
C08 | C09 | H9 | 120.8° | 120.0° |
C09 | C10 | C11 | 119.6° | 120.0° |
C09 | C10 | H3 | 120.2° | 120.0° |
C10 | C09 | H9 | 120.9° | 120.0° |
C08 | C07 | C06 | 120.9° | 120.0° |
C08 | C07 | H7 | 119.5° | 120.0° |
C07 | C08 | H8 | 119.3° | 120.0° |
C10 | C11 | C06 | 124.6° | 120.0° |
C10 | C11 | H2 | 117.7° | 120.0° |
C11 | C10 | H3 | 120.2° | 120.0° |
O01 | C02 | O03 | 124.9° | 120.0° |
O01 | C02 | C04 | 118.0° | 120.0° |
C07 | C06 | C11 | 115.1° | 120.0° |
C07 | C06 | C05 | 123.7° | 120.0° |
C06 | C07 | H7 | 119.5° | 119.9° |
O03 | C02 | C04 | 117.0° | 120.0° |
C02 | O03 | H4 | 109.5° | 117.0° |
C02 | C04 | C05 | 114.0° | 113.6° |
C02 | C04 | C26 | 115.0° | 113.5° |
C02 | C04 | H5 | 112.6° | 112.8° |
C11 | C06 | C05 | 121.1° | 120.0° |
C06 | C11 | H2 | 117.7° | 120.0° |
C06 | C05 | C04 | 115.8° | 113.6° |
C06 | C05 | C12 | 120.7° | 113.6° |
C06 | C05 | H6 | 111.2° | 112.9° |
C05 | C04 | C26 | 89.2° | 87.1° |
C04 | C05 | C12 | 85.8° | 87.1° |
C05 | C04 | H5 | 112.2° | 113.6° |
C04 | C05 | H6 | 110.7° | 113.6° |
C04 | C26 | C12 | 86.4° | 87.0° |
C04 | C26 | C27 | 118.6° | 113.7° |
C26 | C04 | H5 | 112.0° | 113.8° |
C04 | C26 | H17 | 111.3° | 113.6° |
C22 | C23 | C24 | 120.0° | 121.0° |
C23 | C22 | C21 | 119.4° | 121.0° |
C23 | C22 | H14 | 120.3° | 119.5° |
C22 | C23 | H15 | 120.0° | 119.5° |
C23 | C24 | C25 | 121.9° | 119.7° |
C24 | C23 | H15 | 120.0° | 119.5° |
C23 | C24 | H16 | 119.1° | 120.1° |
C05 | C12 | C26 | 88.2° | 87.2° |
C05 | C12 | C13 | 117.1° | 113.6° |
C05 | C12 | H1 | 109.4° | 113.6° |
C12 | C05 | H6 | 110.2° | 113.6° |
C22 | C21 | C20 | 122.4° | 119.6° |
C22 | C21 | H13 | 118.8° | 120.2° |
C21 | C22 | H14 | 120.3° | 119.5° |
C24 | C25 | C20 | 117.2° | 119.4° |
C24 | C25 | C16 | 124.3° | 121.3° |
C25 | C24 | H16 | 119.1° | 120.2° |
C21 | C20 | C25 | 119.2° | 119.3° |
C21 | C20 | C19 | 120.7° | 121.3° |
C20 | C21 | H13 | 118.8° | 120.2° |
O14 | C13 | C12 | 123.5° | 119.9° |
O14 | C13 | O15 | 116.6° | 120.0° |
C12 | C26 | C27 | 114.0° | 113.7° |
C26 | C12 | C13 | 118.5° | 113.6° |
C26 | C12 | H1 | 109.9° | 113.6° |
C12 | C26 | H17 | 111.4° | 113.5° |
C26 | C27 | C32 | 120.9° | 120.0° |
C26 | C27 | C28 | 122.7° | 120.0° |
C27 | C26 | H17 | 112.6° | 112.9° |
C12 | C13 | O15 | 118.2° | 120.0° |
C13 | C12 | H1 | 111.5° | 112.8° |
C20 | C25 | C16 | 118.5° | 119.3° |
C25 | C20 | C19 | 120.1° | 119.4° |
C25 | C16 | O15 | 118.3° | 120.3° |
C25 | C16 | C17 | 119.8° | 119.5° |
C13 | O15 | C16 | 119.2° | 117.0° |
C20 | C19 | C18 | 119.9° | 119.8° |
C20 | C19 | H12 | 120.0° | 120.1° |
C32 | C27 | C28 | 116.4° | 120.0° |
C27 | C32 | C31 | 124.1° | 120.0° |
C27 | C32 | H22 | 118.0° | 120.0° |
C27 | C28 | C29 | 120.7° | 120.0° |
C27 | C28 | H18 | 119.7° | 120.0° |
C32 | C31 | C30 | 118.5° | 120.0° |
C32 | C31 | H21 | 120.7° | 120.0° |
C31 | C32 | H22 | 117.9° | 120.0° |
C28 | C29 | C30 | 121.5° | 120.0° |
C29 | C28 | H18 | 119.7° | 120.0° |
C28 | C29 | H19 | 119.2° | 120.0° |
O15 | C16 | C17 | 121.9° | 120.2° |
C16 | C17 | C18 | 120.9° | 120.9° |
C16 | C17 | H10 | 119.5° | 119.5° |
C19 | C18 | C17 | 120.8° | 121.1° |
C19 | C18 | H11 | 119.6° | 119.5° |
C18 | C19 | H12 | 120.0° | 120.1° |
C31 | C30 | C29 | 118.8° | 120.0° |
C31 | C30 | H20 | 120.6° | 120.0° |
C30 | C31 | H21 | 120.7° | 120.0° |
C30 | C29 | H19 | 119.3° | 120.0° |
C29 | C30 | H20 | 120.6° | 120.0° |
C18 | C17 | H10 | 119.6° | 119.5° |
C17 | C18 | H11 | 119.6° | 119.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C08 | C09 | C10 | H9 | 180.0° | 179.1° |
C09 | C08 | C07 | H8 | 180.0° | 179.4° |
C08 | C09 | C10 | C11 | 1.7° | 0.6° |
C09 | C08 | C07 | C06 | 0.7° | 0.5° |
C08 | C09 | C10 | H3 | 178.3° | 179.5° |
C09 | C08 | C07 | H7 | 179.3° | 179.4° |
C10 | C09 | C08 | C07 | 1.3° | 0.9° |
C09 | C10 | C11 | H3 | 180.0° | 179.9° |
C09 | C10 | C11 | C06 | 1.6° | 0.0° |
C09 | C10 | C11 | H2 | 178.4° | 179.8° |
C10 | C09 | C08 | H8 | 178.7° | 179.7° |
C08 | C07 | C06 | H7 | 180.0° | 180.0° |
C08 | C07 | C06 | C11 | 0.6° | 0.1° |
C08 | C07 | C06 | C05 | 179.7° | 180.0° |
C07 | C08 | C09 | H9 | 178.8° | 180.0° |
C10 | C11 | C06 | C07 | 1.0° | 0.3° |
C10 | C11 | C06 | H2 | 180.0° | 179.8° |
C10 | C11 | C06 | C05 | 179.8° | 179.7° |
C11 | C10 | C09 | H9 | 178.4° | 179.8° |
O01 | C02 | O03 | C04 | 179.3° | 180.0° |
O01 | C02 | C04 | C05 | 178.6° | 0.0° |
O01 | C02 | C04 | C26 | 80.4° | 97.5° |
O01 | C02 | O03 | H4 | 0.0° | 0.1° |
O01 | C02 | C04 | H5 | 49.4° | 131.2° |
C07 | C06 | C11 | C05 | 179.2° | 179.9° |
C07 | C06 | C05 | C04 | 31.0° | 153.4° |
C07 | C06 | C05 | C12 | 70.2° | 109.2° |
C07 | C06 | C11 | H2 | 179.0° | 179.9° |
C07 | C06 | C05 | H6 | 158.5° | 22.1° |
C06 | C07 | C08 | H8 | 179.3° | 180.0° |
O03 | C02 | C04 | C05 | 0.8° | 180.0° |
O03 | C02 | C04 | C26 | 100.2° | 82.5° |
O03 | C02 | C04 | H5 | 130.0° | 48.8° |
C02 | C04 | C05 | C06 | 96.8° | 156.4° |
C02 | C04 | C05 | C26 | 117.1° | 114.5° |
C02 | C04 | C05 | H5 | 129.4° | 130.8° |
C02 | C04 | C26 | H5 | 130.1° | 130.9° |
C02 | C04 | C05 | C12 | 140.9° | 89.1° |
C02 | C04 | C26 | C12 | 140.6° | 89.2° |
C02 | C04 | C26 | C27 | 25.2° | 25.4° |
C04 | C02 | O03 | H4 | 179.3° | 180.0° |
C02 | C04 | C05 | H6 | 31.0° | 25.5° |
C02 | C04 | C26 | H17 | 107.8° | 156.4° |
C11 | C06 | C05 | C04 | 148.2° | 26.7° |
C11 | C06 | C05 | C12 | 110.7° | 70.8° |
C06 | C11 | C10 | H3 | 178.4° | 179.9° |
C11 | C06 | C05 | H6 | 20.6° | 158.0° |
C11 | C06 | C07 | H7 | 179.4° | 180.0° |
C06 | C05 | C04 | C12 | 122.2° | 114.5° |
C06 | C05 | C04 | H6 | 127.8° | 130.9° |
C06 | C05 | C04 | C26 | 146.0° | 89.1° |
C06 | C05 | C12 | H6 | 131.8° | 130.9° |
C06 | C05 | C12 | C26 | 141.7° | 89.2° |
C06 | C05 | C12 | C13 | 20.3° | 25.4° |
C06 | C05 | C12 | H1 | 107.8° | 156.2° |
C05 | C06 | C11 | H2 | 0.2° | 0.0° |
C06 | C05 | C04 | H5 | 32.6° | 25.6° |
C05 | C06 | C07 | H7 | 0.3° | 0.0° |
C05 | C04 | C26 | H5 | 113.7° | 114.6° |
C04 | C05 | C12 | H6 | 110.5° | 114.6° |
C05 | C04 | C26 | C12 | 24.3° | 25.4° |
C05 | C04 | C26 | C27 | 91.1° | 140.0° |
C04 | C05 | C12 | C13 | 97.4° | 139.9° |
C04 | C05 | C12 | H1 | 134.5° | 89.2° |
C05 | C04 | C26 | H17 | 135.9° | 89.1° |
C04 | C26 | C12 | C27 | 119.8° | 114.6° |
C04 | C26 | C12 | H17 | 111.4° | 114.5° |
C04 | C26 | C27 | H17 | 132.4° | 131.3° |
C04 | C26 | C12 | C13 | 96.4° | 140.0° |
C04 | C26 | C27 | C32 | 71.1° | 68.0° |
C04 | C26 | C27 | C28 | 110.5° | 112.2° |
C04 | C26 | C12 | H1 | 133.8° | 89.3° |
C26 | C04 | C05 | H6 | 86.2° | 139.9° |
C22 | C23 | C24 | H15 | 180.0° | 179.9° |
C23 | C22 | C21 | H14 | 180.0° | 180.0° |
C22 | C23 | C24 | C25 | 0.8° | 0.3° |
C23 | C22 | C21 | C20 | 1.4° | 0.0° |
C23 | C22 | C21 | H13 | 178.6° | 180.0° |
C22 | C23 | C24 | H16 | 179.2° | 180.0° |
C24 | C23 | C22 | C21 | 1.3° | 0.0° |
C23 | C24 | C25 | H16 | 180.0° | 179.8° |
C23 | C24 | C25 | C20 | 0.3° | 0.5° |
C23 | C24 | C25 | C16 | 179.9° | 179.7° |
C24 | C23 | C22 | H14 | 178.6° | 180.0° |
C05 | C12 | C13 | O14 | 69.9° | 1.6° |
C05 | C12 | C26 | C13 | 120.2° | 114.6° |
C05 | C12 | C26 | H1 | 110.1° | 114.6° |
C05 | C12 | C26 | C27 | 96.1° | 139.9° |
C05 | C12 | C13 | H1 | 127.1° | 131.2° |
C05 | C12 | C13 | O15 | 95.0° | 178.5° |
C12 | C05 | C04 | H5 | 89.6° | 140.1° |
C05 | C12 | C26 | H17 | 135.2° | 89.1° |
C22 | C21 | C20 | H13 | 180.0° | 180.0° |
C22 | C21 | C20 | C25 | 0.9° | 0.2° |
C22 | C21 | C20 | C19 | 179.5° | 180.0° |
C21 | C22 | C23 | H15 | 178.6° | 179.9° |
C24 | C25 | C20 | C21 | 0.3° | 0.5° |
C24 | C25 | C20 | C16 | 179.7° | 179.2° |
C24 | C25 | C20 | C19 | 179.9° | 179.8° |
C24 | C25 | C16 | O15 | 1.1° | 0.5° |
C24 | C25 | C16 | C17 | 180.0° | 179.8° |
C25 | C24 | C23 | H15 | 179.2° | 179.8° |
C21 | C20 | C25 | C19 | 179.7° | 179.8° |
C21 | C20 | C25 | C16 | 180.0° | 179.7° |
C21 | C20 | C19 | C18 | 179.9° | 180.0° |
C21 | C20 | C19 | H12 | 0.1° | 0.0° |
C20 | C21 | C22 | H14 | 178.6° | 180.0° |
O14 | C13 | C12 | C26 | 33.9° | 99.2° |
O14 | C13 | C12 | O15 | 164.9° | 179.9° |
O14 | C13 | O15 | C16 | 10.7° | 5.3° |
O14 | C13 | C12 | H1 | 162.9° | 129.6° |
C12 | C26 | C27 | H17 | 128.2° | 131.3° |
C26 | C12 | C13 | H1 | 129.0° | 131.2° |
C26 | C12 | C13 | O15 | 161.2° | 80.9° |
C12 | C26 | C27 | C32 | 28.3° | 29.5° |
C12 | C26 | C27 | C28 | 150.1° | 150.3° |
C12 | C26 | C04 | H5 | 89.3° | 139.9° |
C26 | C12 | C05 | H6 | 86.5° | 140.0° |
C27 | C26 | C12 | C13 | 143.8° | 105.5° |
C26 | C27 | C32 | C28 | 178.5° | 179.8° |
C26 | C27 | C32 | C31 | 179.5° | 179.8° |
C26 | C27 | C28 | C29 | 179.8° | 180.0° |
C27 | C26 | C12 | H1 | 14.0° | 25.3° |
C27 | C26 | C04 | H5 | 155.3° | 105.4° |
C26 | C27 | C28 | H18 | 0.2° | 0.0° |
C26 | C27 | C32 | H22 | 0.5° | 0.0° |
C12 | C13 | O15 | C16 | 176.7° | 174.7° |
C13 | C12 | C05 | H6 | 152.1° | 105.5° |
C13 | C12 | C26 | H17 | 15.0° | 25.5° |
C20 | C25 | C16 | O15 | 179.2° | 179.7° |
C20 | C25 | C16 | C17 | 0.4° | 0.6° |
C25 | C20 | C19 | C18 | 0.2° | 0.3° |
C25 | C20 | C19 | H12 | 179.8° | 179.7° |
C25 | C20 | C21 | H13 | 179.2° | 179.7° |
C20 | C25 | C24 | H16 | 179.7° | 179.7° |
C25 | C16 | O15 | C13 | 112.4° | 80.9° |
C16 | C25 | C20 | C19 | 0.4° | 0.6° |
C25 | C16 | O15 | C17 | 178.8° | 179.7° |
C25 | C16 | C17 | C18 | 0.2° | 0.3° |
C25 | C16 | C17 | H10 | 179.8° | 179.7° |
C16 | C25 | C24 | H16 | 0.1° | 0.6° |
C13 | O15 | C16 | C17 | 68.8° | 98.9° |
O15 | C13 | C12 | H1 | 32.2° | 50.3° |
C20 | C19 | C18 | H12 | 180.0° | 180.0° |
C20 | C19 | C18 | C17 | 0.0° | 0.0° |
C20 | C19 | C18 | H11 | 180.0° | 180.0° |
C19 | C20 | C21 | H13 | 0.5° | 0.0° |
C27 | C32 | C31 | H22 | 180.0° | 179.8° |
C32 | C27 | C28 | C29 | 1.3° | 0.2° |
C27 | C32 | C31 | C30 | 0.2° | 0.4° |
C32 | C27 | C26 | H17 | 156.5° | 160.8° |
C32 | C27 | C28 | H18 | 178.6° | 179.7° |
C27 | C32 | C31 | H21 | 179.8° | 179.7° |
C28 | C27 | C32 | C31 | 1.0° | 0.5° |
C27 | C28 | C29 | H18 | 180.0° | 180.0° |
C27 | C28 | C29 | C30 | 0.9° | 0.0° |
C28 | C27 | C26 | H17 | 21.9° | 19.0° |
C27 | C28 | C29 | H19 | 179.1° | 180.0° |
C28 | C27 | C32 | H22 | 178.9° | 179.8° |
C32 | C31 | C30 | H21 | 180.0° | 179.9° |
C32 | C31 | C30 | C29 | 0.3° | 0.2° |
C32 | C31 | C30 | H20 | 179.7° | 179.8° |
C28 | C29 | C30 | C31 | 0.1° | 0.1° |
C28 | C29 | C30 | H19 | 180.0° | 180.0° |
C28 | C29 | C30 | H20 | 180.0° | 180.0° |
O15 | C16 | C17 | C18 | 179.0° | 180.0° |
O15 | C16 | C17 | H10 | 1.0° | 0.0° |
C16 | C17 | C18 | C19 | 0.0° | 0.0° |
C16 | C17 | C18 | H10 | 180.0° | 180.0° |
C16 | C17 | C18 | H11 | 180.0° | 180.0° |
C19 | C18 | C17 | H11 | 180.0° | 180.0° |
C19 | C18 | C17 | H10 | 180.0° | 179.9° |
C31 | C30 | C29 | H20 | 180.0° | 180.0° |
C31 | C30 | C29 | H19 | 179.9° | 180.0° |
C30 | C31 | C32 | H22 | 179.7° | 179.8° |
C30 | C29 | C28 | H18 | 179.1° | 180.0° |
C29 | C30 | C31 | H21 | 179.7° | 180.0° |
C17 | C18 | C19 | H12 | 180.0° | 180.0° |
H1 | C12 | C05 | H6 | 24.0° | 25.4° |
H1 | C12 | C26 | H17 | 114.8° | 156.3° |
H2 | C11 | C10 | H3 | 1.6° | 0.1° |
H3 | C10 | C09 | H9 | 1.6° | 0.3° |
H5 | C04 | C05 | H6 | 160.4° | 105.3° |
H5 | C04 | C26 | H17 | 22.3° | 25.5° |
H7 | C07 | C08 | H8 | 0.7° | 0.0° |
H8 | C08 | C09 | H9 | 1.3° | 0.6° |
H10 | C17 | C18 | H11 | 0.0° | 0.0° |
H11 | C18 | C19 | H12 | 0.0° | 0.0° |
H13 | C21 | C22 | H14 | 1.4° | 0.0° |
H14 | C22 | C23 | H15 | 1.4° | 0.1° |
H15 | C23 | C24 | H16 | 0.8° | 0.0° |
H18 | C28 | C29 | H19 | 0.9° | 0.0° |
H19 | C29 | C30 | H20 | 0.0° | 0.0° |
H20 | C30 | C31 | H21 | 0.3° | 0.1° |
H21 | C31 | C32 | H22 | 0.3° | 0.1° |