JEE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C25 | O24 | sing | 1.43Å | 1.38Å | |
C25 | C26 | sing | 1.53Å | 1.52Å | |
O24 | C23 | sing | 1.43Å | 1.38Å | |
C26 | N21 | sing | 1.47Å | 1.38Å | |
C23 | C22 | sing | 1.53Å | 1.52Å | |
C20 | N21 | sing | 1.47Å | 1.29Å | |
C20 | C19 | sing | 1.51Å | 1.55Å | |
N21 | C22 | sing | 1.47Å | 1.39Å | |
C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
C19 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
C16 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | sing | 1.51Å | 1.52Å | |
C13 | C12 | doub | 1.34Å | 1.39Å | Aromatic |
C13 | N14 | sing | 1.37Å | 1.33Å | Aromatic |
C12 | C09 | sing | 1.46Å | 1.45Å | Aromatic |
N14 | C15 | sing | 1.47Å | 1.44Å | |
N14 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
C09 | C08 | doub | 1.41Å | 1.38Å | Aromatic |
C09 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
C08 | C07 | sing | 1.39Å | 1.43Å | Aromatic |
C10 | C11 | doub | 1.36Å | 1.41Å | Aromatic |
C07 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
C11 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
C06 | C05 | sing | 1.48Å | 1.53Å | |
C05 | N04 | doub | 1.31Å | 1.33Å | Aromatic |
C05 | C29 | sing | 1.47Å | 1.38Å | Aromatic |
N04 | N03 | sing | 1.40Å | 1.35Å | Aromatic |
N31 | C30 | trip | 1.14Å | 1.14Å | |
C30 | C29 | sing | 1.43Å | 1.52Å | |
C29 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
N03 | C02 | sing | 1.35Å | 1.35Å | Aromatic |
C02 | N01 | sing | 1.38Å | 1.42Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.08Å | 1.08Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.08Å | 1.08Å | |
C20 | H6 | sing | 1.09Å | 1.10Å | |
C20 | H7 | sing | 1.09Å | 1.10Å | |
C22 | H8 | sing | 1.09Å | 1.10Å | |
C22 | H9 | sing | 1.09Å | 1.10Å | |
C26 | H10 | sing | 1.09Å | 1.10Å | |
C26 | H11 | sing | 1.09Å | 1.10Å | |
C28 | H12 | sing | 1.08Å | 1.08Å | |
N01 | H13 | sing | 0.97Å | 1.00Å | |
N01 | H14 | sing | 0.97Å | 1.00Å | |
N03 | H15 | sing | 0.97Å | 1.00Å | |
C07 | H16 | sing | 1.08Å | 1.08Å | |
C11 | H17 | sing | 1.08Å | 1.08Å | |
C12 | H18 | sing | 1.08Å | 1.08Å | |
C18 | H19 | sing | 1.08Å | 1.08Å | |
C23 | H21 | sing | 1.09Å | 1.10Å | |
C23 | H22 | sing | 1.09Å | 1.10Å | |
C25 | H23 | sing | 1.09Å | 1.10Å | |
C25 | H24 | sing | 1.09Å | 1.10Å | |
C27 | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O24 | C25 | C26 | 116.0° | 109.2° |
C25 | O24 | C23 | 115.4° | 113.8° |
O24 | C25 | H23 | 107.8° | 109.5° |
O24 | C25 | H24 | 107.8° | 109.5° |
C25 | C26 | N21 | 112.7° | 109.3° |
C25 | C26 | H10 | 108.6° | 109.5° |
C25 | C26 | H11 | 108.7° | 109.5° |
C26 | C25 | H23 | 107.8° | 109.5° |
C26 | C25 | H24 | 107.8° | 109.5° |
O24 | C23 | C22 | 114.3° | 109.3° |
O24 | C23 | H21 | 108.2° | 109.5° |
O24 | C23 | H22 | 108.3° | 109.6° |
C26 | N21 | C20 | 112.9° | 111.0° |
C26 | N21 | C22 | 114.9° | 110.7° |
N21 | C26 | H10 | 108.7° | 109.5° |
N21 | C26 | H11 | 108.6° | 109.5° |
C23 | C22 | N21 | 116.5° | 109.3° |
C23 | C22 | H8 | 107.7° | 109.6° |
C23 | C22 | H9 | 107.7° | 109.5° |
C22 | C23 | H21 | 108.2° | 109.5° |
C22 | C23 | H22 | 108.3° | 109.5° |
N21 | C20 | C19 | 114.3° | 109.5° |
C20 | N21 | C22 | 116.0° | 111.0° |
N21 | C20 | H6 | 108.3° | 109.5° |
N21 | C20 | H7 | 108.2° | 109.5° |
C20 | C19 | C18 | 119.7° | 120.0° |
C20 | C19 | C27 | 121.4° | 120.0° |
C19 | C20 | H6 | 108.2° | 109.5° |
C19 | C20 | H7 | 108.3° | 109.5° |
N21 | C22 | H8 | 107.7° | 109.5° |
N21 | C22 | H9 | 107.7° | 109.5° |
C19 | C18 | C17 | 120.5° | 120.0° |
C18 | C19 | C27 | 118.9° | 120.0° |
C19 | C18 | H19 | 119.7° | 120.0° |
C18 | C17 | C16 | 119.8° | 120.0° |
C18 | C17 | H5 | 120.1° | 120.0° |
C17 | C18 | H19 | 119.7° | 120.0° |
C19 | C27 | C28 | 120.6° | 120.0° |
C19 | C27 | H25 | 119.7° | 120.0° |
C17 | C16 | C28 | 120.1° | 120.0° |
C17 | C16 | C15 | 121.9° | 120.0° |
C16 | C17 | H5 | 120.1° | 120.0° |
C27 | C28 | C16 | 120.0° | 120.0° |
C27 | C28 | H12 | 120.0° | 120.0° |
C28 | C27 | H25 | 119.7° | 120.0° |
C28 | C16 | C15 | 117.9° | 120.0° |
C16 | C28 | H12 | 120.0° | 120.0° |
C16 | C15 | N14 | 114.6° | 109.5° |
C16 | C15 | H3 | 108.2° | 109.5° |
C16 | C15 | H4 | 108.2° | 109.5° |
C12 | C13 | N14 | 107.3° | 110.0° |
C13 | C12 | C09 | 107.9° | 107.0° |
C12 | C13 | H2 | 126.4° | 125.0° |
C13 | C12 | H18 | 126.1° | 126.5° |
C13 | N14 | C15 | 124.8° | 125.0° |
C13 | N14 | C08 | 111.1° | 109.8° |
N14 | C13 | H2 | 126.3° | 125.0° |
C12 | C09 | C08 | 105.2° | 106.0° |
C12 | C09 | C10 | 135.0° | 133.9° |
C09 | C12 | H18 | 126.0° | 126.5° |
C15 | N14 | C08 | 124.0° | 125.1° |
N14 | C15 | H3 | 108.2° | 109.5° |
N14 | C15 | H4 | 108.2° | 109.4° |
N14 | C08 | C09 | 108.6° | 107.2° |
N14 | C08 | C07 | 131.4° | 133.3° |
C08 | C09 | C10 | 119.8° | 120.1° |
C09 | C08 | C07 | 120.0° | 119.5° |
C09 | C10 | C11 | 120.4° | 120.0° |
C09 | C10 | H1 | 119.8° | 120.0° |
C08 | C07 | C06 | 120.1° | 119.7° |
C08 | C07 | H16 | 119.9° | 120.2° |
C10 | C11 | C06 | 119.4° | 120.4° |
C11 | C10 | H1 | 119.8° | 120.0° |
C10 | C11 | H17 | 120.3° | 119.8° |
C07 | C06 | C11 | 120.1° | 120.4° |
C07 | C06 | C05 | 118.2° | 119.8° |
C06 | C07 | H16 | 120.0° | 120.2° |
C11 | C06 | C05 | 121.5° | 119.8° |
C06 | C11 | H17 | 120.3° | 119.8° |
C06 | C05 | N04 | 123.4° | 126.4° |
C06 | C05 | C29 | 129.0° | 126.5° |
N04 | C05 | C29 | 107.3° | 107.1° |
C05 | N04 | N03 | 110.4° | 109.4° |
C05 | C29 | C30 | 128.2° | 126.9° |
C05 | C29 | C02 | 107.1° | 106.3° |
N04 | N03 | C02 | 108.2° | 109.7° |
N04 | N03 | H15 | 125.9° | 125.1° |
N31 | C30 | C29 | 179.1° | 180.0° |
C30 | C29 | C02 | 124.7° | 126.9° |
C29 | C02 | N03 | 107.0° | 107.5° |
C29 | C02 | N01 | 127.1° | 126.2° |
N03 | C02 | N01 | 125.9° | 126.2° |
C02 | N03 | H15 | 125.9° | 125.2° |
C02 | N01 | H13 | 109.5° | 120.0° |
C02 | N01 | H14 | 109.4° | 119.9° |
H3 | C15 | H4 | 109.5° | 109.4° |
H6 | C20 | H7 | 109.5° | 109.5° |
H8 | C22 | H9 | 109.5° | 109.5° |
H10 | C26 | H11 | 109.5° | 109.5° |
H13 | N01 | H14 | 109.5° | 120.1° |
H21 | C23 | H22 | 109.5° | 109.5° |
H23 | C25 | H24 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O24 | C25 | C26 | H23 | 120.9° | 119.9° |
O24 | C25 | C26 | H24 | 120.9° | 119.9° |
O24 | C25 | C26 | N21 | 51.4° | 56.9° |
C25 | O24 | C23 | C22 | 32.4° | 58.7° |
O24 | C25 | C26 | H10 | 69.1° | 63.1° |
O24 | C25 | C26 | H11 | 171.9° | 176.8° |
C25 | O24 | C23 | H21 | 153.1° | 61.3° |
C25 | O24 | C23 | H22 | 88.4° | 178.6° |
O24 | C25 | H23 | H24 | 117.0° | 120.1° |
C26 | C25 | O24 | C23 | 12.7° | 58.7° |
C25 | C26 | N21 | H10 | 120.5° | 120.0° |
C25 | C26 | N21 | H11 | 120.5° | 120.0° |
C25 | C26 | N21 | C20 | 98.1° | 177.6° |
C25 | C26 | N21 | C22 | 38.0° | 58.6° |
C25 | C26 | H10 | H11 | 118.5° | 120.1° |
C26 | C25 | H23 | H24 | 117.1° | 120.2° |
O24 | C23 | C22 | H21 | 120.7° | 120.0° |
O24 | C23 | C22 | H22 | 120.7° | 120.0° |
O24 | C23 | C22 | N21 | 45.4° | 56.8° |
O24 | C23 | C22 | H8 | 75.6° | 176.8° |
O24 | C23 | C22 | H9 | 166.4° | 63.1° |
O24 | C23 | H21 | H22 | 117.8° | 120.2° |
C23 | O24 | C25 | H23 | 133.7° | 178.6° |
C23 | O24 | C25 | H24 | 108.2° | 61.3° |
C26 | N21 | C22 | C23 | 6.6° | 58.6° |
C26 | N21 | C20 | C22 | 135.6° | 123.6° |
C26 | N21 | C20 | C19 | 179.5° | 170.0° |
C26 | N21 | C20 | H6 | 59.8° | 70.0° |
C26 | N21 | C20 | H7 | 58.8° | 50.0° |
C26 | N21 | C22 | H8 | 114.4° | 178.6° |
C26 | N21 | C22 | H9 | 127.6° | 61.4° |
N21 | C26 | H10 | H11 | 118.5° | 120.1° |
N21 | C26 | C25 | H23 | 172.3° | 176.8° |
N21 | C26 | C25 | H24 | 69.5° | 63.1° |
C23 | C22 | N21 | C20 | 141.4° | 177.7° |
C23 | C22 | N21 | H8 | 121.0° | 120.0° |
C23 | C22 | N21 | H9 | 121.0° | 120.0° |
C23 | C22 | H8 | H9 | 116.8° | 120.1° |
C22 | C23 | H21 | H22 | 117.8° | 120.0° |
N21 | C20 | C19 | H6 | 120.7° | 120.0° |
N21 | C20 | C19 | H7 | 120.7° | 120.0° |
N21 | C20 | C19 | C18 | 127.9° | 90.0° |
N21 | C20 | C19 | C27 | 52.8° | 90.0° |
N21 | C20 | H6 | H7 | 117.8° | 120.0° |
C20 | N21 | C22 | H8 | 20.3° | 57.7° |
C20 | N21 | C22 | H9 | 97.6° | 62.4° |
C20 | N21 | C26 | H10 | 141.4° | 62.4° |
C20 | N21 | C26 | H11 | 22.4° | 57.7° |
C19 | C20 | N21 | C22 | 43.9° | 66.4° |
C20 | C19 | C18 | C27 | 179.3° | 180.0° |
C20 | C19 | C18 | C17 | 179.9° | 180.0° |
C20 | C19 | C27 | C28 | 179.9° | 179.7° |
C19 | C20 | H6 | H7 | 117.8° | 120.0° |
C20 | C19 | C18 | H19 | 0.1° | 0.0° |
C20 | C19 | C27 | H25 | 0.1° | 0.1° |
C22 | N21 | C20 | H6 | 164.6° | 53.6° |
C22 | N21 | C20 | H7 | 76.8° | 173.6° |
N21 | C22 | H8 | H9 | 116.8° | 120.0° |
C22 | N21 | C26 | H10 | 82.4° | 61.4° |
C22 | N21 | C26 | H11 | 158.5° | 178.6° |
N21 | C22 | C23 | H21 | 166.0° | 63.1° |
N21 | C22 | C23 | H22 | 75.4° | 176.9° |
C19 | C18 | C17 | H19 | 180.0° | 180.0° |
C19 | C18 | C17 | C16 | 1.2° | 0.1° |
C18 | C19 | C27 | C28 | 0.8° | 0.3° |
C19 | C18 | C17 | H5 | 178.8° | 179.8° |
C18 | C19 | C20 | H6 | 111.4° | 150.0° |
C18 | C19 | C20 | H7 | 7.2° | 30.0° |
C18 | C19 | C27 | H25 | 179.2° | 180.0° |
C17 | C18 | C19 | C27 | 0.8° | 0.1° |
C18 | C17 | C16 | H5 | 180.0° | 179.8° |
C18 | C17 | C16 | C28 | 1.6° | 0.2° |
C18 | C17 | C16 | C15 | 178.6° | 179.8° |
C19 | C27 | C28 | H25 | 180.0° | 179.8° |
C19 | C27 | C28 | C16 | 1.2° | 0.5° |
C27 | C19 | C20 | H6 | 67.9° | 30.0° |
C27 | C19 | C20 | H7 | 173.5° | 150.0° |
C19 | C27 | C28 | H12 | 178.8° | 180.0° |
C27 | C19 | C18 | H19 | 179.2° | 180.0° |
C17 | C16 | C28 | C27 | 1.6° | 0.5° |
C17 | C16 | C28 | C15 | 177.1° | 180.0° |
C17 | C16 | C15 | N14 | 47.3° | 90.0° |
C17 | C16 | C15 | H3 | 73.4° | 30.1° |
C17 | C16 | C15 | H4 | 168.1° | 150.1° |
C17 | C16 | C28 | H12 | 178.4° | 180.0° |
C16 | C17 | C18 | H19 | 178.8° | 180.0° |
C27 | C28 | C16 | H12 | 180.0° | 179.5° |
C27 | C28 | C16 | C15 | 178.7° | 179.4° |
C28 | C16 | C15 | N14 | 135.6° | 90.0° |
C28 | C16 | C15 | H3 | 103.6° | 150.0° |
C28 | C16 | C15 | H4 | 14.9° | 30.0° |
C28 | C16 | C17 | H5 | 178.4° | 180.0° |
C16 | C28 | C27 | H25 | 178.8° | 179.7° |
C16 | C15 | N14 | C13 | 99.3° | 95.0° |
C16 | C15 | N14 | H3 | 120.7° | 120.1° |
C16 | C15 | N14 | H4 | 120.8° | 120.0° |
C16 | C15 | N14 | C08 | 83.7° | 85.0° |
C16 | C15 | H3 | H4 | 117.7° | 120.0° |
C15 | C16 | C17 | H5 | 1.4° | 0.1° |
C15 | C16 | C28 | H12 | 1.3° | 0.0° |
C12 | C13 | N14 | H2 | 180.0° | 179.9° |
C13 | C12 | C09 | H18 | 180.0° | 179.9° |
C12 | C13 | N14 | C15 | 178.2° | 180.0° |
C12 | C13 | N14 | C08 | 0.9° | 0.0° |
C13 | C12 | C09 | C08 | 0.4° | 0.0° |
C13 | C12 | C09 | C10 | 179.0° | 179.9° |
N14 | C13 | C12 | C09 | 0.3° | 0.1° |
C13 | N14 | C15 | C08 | 177.0° | 180.0° |
C13 | N14 | C08 | C09 | 1.2° | 0.0° |
C13 | N14 | C08 | C07 | 179.4° | 179.3° |
C13 | N14 | C15 | H3 | 21.4° | 25.0° |
C13 | N14 | C15 | H4 | 139.9° | 145.0° |
N14 | C13 | C12 | H18 | 179.6° | 180.0° |
C12 | C09 | C08 | N14 | 0.9° | 0.0° |
C12 | C09 | C08 | C10 | 179.5° | 179.9° |
C12 | C09 | C08 | C07 | 179.4° | 179.4° |
C12 | C09 | C10 | C11 | 179.9° | 179.9° |
C12 | C09 | C10 | H1 | 0.1° | 0.5° |
C09 | C12 | C13 | H2 | 179.7° | 180.0° |
C15 | N14 | C08 | C09 | 178.5° | 180.0° |
C15 | N14 | C08 | C07 | 3.2° | 0.7° |
C15 | N14 | C13 | H2 | 1.8° | 0.0° |
N14 | C15 | H3 | H4 | 117.6° | 120.0° |
N14 | C08 | C09 | C07 | 178.5° | 179.5° |
N14 | C08 | C09 | C10 | 178.6° | 179.9° |
N14 | C08 | C07 | C06 | 179.6° | 179.9° |
C08 | N14 | C13 | H2 | 179.1° | 180.0° |
C08 | N14 | C15 | H3 | 155.6° | 155.0° |
C08 | N14 | C15 | H4 | 37.1° | 35.0° |
N14 | C08 | C07 | H16 | 0.4° | 0.5° |
C08 | C09 | C10 | C11 | 0.6° | 0.1° |
C09 | C08 | C07 | C06 | 2.3° | 0.8° |
C08 | C09 | C10 | H1 | 179.3° | 179.7° |
C09 | C08 | C07 | H16 | 177.8° | 179.8° |
C08 | C09 | C12 | H18 | 179.7° | 180.0° |
C10 | C09 | C08 | C07 | 0.1° | 0.5° |
C09 | C10 | C11 | H1 | 180.0° | 179.6° |
C09 | C10 | C11 | C06 | 0.9° | 0.3° |
C09 | C10 | C11 | H17 | 179.1° | 179.7° |
C10 | C09 | C12 | H18 | 1.0° | 0.1° |
C08 | C07 | C06 | H16 | 180.0° | 179.4° |
C08 | C07 | C06 | C11 | 3.8° | 0.5° |
C08 | C07 | C06 | C05 | 178.1° | 179.5° |
C10 | C11 | C06 | C07 | 3.0° | 0.0° |
C10 | C11 | C06 | H17 | 180.0° | 180.0° |
C10 | C11 | C06 | C05 | 177.2° | 180.0° |
C07 | C06 | C11 | C05 | 174.2° | 180.0° |
C07 | C06 | C05 | N04 | 3.6° | 35.1° |
C07 | C06 | C05 | C29 | 170.3° | 145.3° |
C07 | C06 | C11 | H17 | 177.0° | 180.0° |
C11 | C06 | C05 | N04 | 177.9° | 144.9° |
C11 | C06 | C05 | C29 | 4.0° | 34.7° |
C06 | C11 | C10 | H1 | 179.2° | 179.9° |
C11 | C06 | C07 | H16 | 176.2° | 179.9° |
C06 | C05 | N04 | C29 | 175.0° | 179.7° |
C06 | C05 | N04 | N03 | 176.9° | 180.0° |
C06 | C05 | C29 | C30 | 4.9° | 0.2° |
C06 | C05 | C29 | C02 | 176.2° | 179.9° |
C05 | C06 | C07 | H16 | 1.9° | 0.1° |
C05 | C06 | C11 | H17 | 2.8° | 0.0° |
N04 | C05 | C29 | C30 | 179.6° | 179.9° |
N04 | C05 | C29 | C02 | 1.6° | 0.4° |
C05 | N04 | N03 | C02 | 1.4° | 0.1° |
C05 | N04 | N03 | H15 | 178.6° | 180.0° |
C29 | C05 | N04 | N03 | 1.9° | 0.3° |
C05 | C29 | C30 | N31 | 177.9° | 57.5° |
C05 | C29 | C30 | C02 | 178.6° | 179.6° |
C05 | C29 | C02 | N03 | 0.7° | 0.4° |
C05 | C29 | C02 | N01 | 178.9° | 179.8° |
N04 | N03 | C02 | C29 | 0.4° | 0.2° |
N04 | N03 | C02 | H15 | 180.0° | 179.9° |
N04 | N03 | C02 | N01 | 180.0° | 180.0° |
N31 | C30 | C29 | C02 | 3.5° | 122.1° |
C30 | C29 | C02 | N03 | 179.6° | 180.0° |
C30 | C29 | C02 | N01 | 0.0° | 0.2° |
C29 | C02 | N03 | N01 | 179.6° | 179.8° |
C29 | C02 | N01 | H13 | 180.0° | 179.7° |
C29 | C02 | N01 | H14 | 60.0° | 0.3° |
C29 | C02 | N03 | H15 | 179.6° | 179.7° |
N03 | C02 | N01 | H13 | 0.5° | 0.1° |
N03 | C02 | N01 | H14 | 120.5° | 180.0° |
C02 | N01 | H13 | H14 | 120.0° | 180.0° |
N01 | C02 | N03 | H15 | 0.0° | 0.1° |
H1 | C10 | C11 | H17 | 0.8° | 0.1° |
H2 | C13 | C12 | H18 | 0.4° | 0.1° |
H5 | C17 | C18 | H19 | 1.2° | 0.2° |
H8 | C22 | C23 | H21 | 45.0° | 56.8° |
H8 | C22 | C23 | H22 | 163.6° | 63.2° |
H9 | C22 | C23 | H21 | 72.9° | 176.9° |
H9 | C22 | C23 | H22 | 45.6° | 56.9° |
H10 | C26 | C25 | H23 | 51.8° | 56.8° |
H10 | C26 | C25 | H24 | 170.0° | 177.0° |
H11 | C26 | C25 | H23 | 67.2° | 63.3° |
H11 | C26 | C25 | H24 | 50.9° | 56.9° |
H12 | C28 | C27 | H25 | 1.2° | 0.2° |