JCK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C22 | C23 | sing | 1.54Å | 1.56Å | |
C22 | N21 | sing | 1.48Å | 1.23Å | |
C23 | C24 | sing | 1.55Å | 1.44Å | |
N21 | C20 | sing | 1.47Å | 1.21Å | |
N21 | C25 | sing | 1.48Å | 1.57Å | |
C20 | C19 | sing | 1.51Å | 1.54Å | |
C24 | C25 | sing | 1.55Å | 1.31Å | |
C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
C19 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
C16 | C15 | sing | 1.51Å | 1.57Å | |
C13 | C12 | doub | 1.34Å | 1.39Å | Aromatic |
C13 | N14 | sing | 1.37Å | 1.32Å | Aromatic |
C12 | C09 | sing | 1.46Å | 1.42Å | Aromatic |
N14 | C15 | sing | 1.47Å | 1.45Å | |
N14 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
C09 | C08 | doub | 1.41Å | 1.38Å | Aromatic |
C09 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
C08 | C07 | sing | 1.39Å | 1.42Å | Aromatic |
C10 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
C07 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
C11 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
C06 | C05 | sing | 1.48Å | 1.52Å | |
C05 | N04 | doub | 1.31Å | 1.31Å | Aromatic |
C05 | C28 | sing | 1.47Å | 1.42Å | Aromatic |
N04 | N03 | sing | 1.40Å | 1.37Å | Aromatic |
C28 | C29 | sing | 1.43Å | 1.52Å | |
C28 | C02 | doub | 1.39Å | 1.37Å | Aromatic |
C29 | N30 | trip | 1.14Å | 1.11Å | |
N03 | C02 | sing | 1.35Å | 1.36Å | 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 | |
C24 | H10 | sing | 1.09Å | 1.10Å | |
C24 | H11 | sing | 1.09Å | 1.10Å | |
C26 | 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) |
C23 | C22 | N21 | 106.2° | 107.0° |
C22 | C23 | C24 | 105.7° | 105.2° |
C23 | C22 | H8 | 110.3° | 109.9° |
C23 | C22 | H9 | 110.3° | 109.9° |
C22 | C23 | H21 | 110.4° | 110.3° |
C22 | C23 | H22 | 110.4° | 110.3° |
C22 | N21 | C20 | 109.0° | 111.0° |
C22 | N21 | C25 | 106.9° | 105.8° |
N21 | C22 | H8 | 110.3° | 109.9° |
N21 | C22 | H9 | 110.3° | 109.9° |
C23 | C24 | C25 | 106.7° | 102.9° |
C23 | C24 | H10 | 110.1° | 110.7° |
C23 | C24 | H11 | 110.1° | 110.9° |
C24 | C23 | H21 | 110.4° | 110.3° |
C24 | C23 | H22 | 110.4° | 110.3° |
C20 | N21 | C25 | 115.7° | 111.0° |
N21 | C20 | C19 | 116.2° | 109.5° |
N21 | C20 | H6 | 107.7° | 109.4° |
N21 | C20 | H7 | 107.8° | 109.5° |
N21 | C25 | C24 | 108.8° | 103.3° |
N21 | C25 | H23 | 109.6° | 110.7° |
N21 | C25 | H24 | 109.7° | 110.7° |
C20 | C19 | C18 | 122.2° | 120.0° |
C20 | C19 | C26 | 117.6° | 120.0° |
C19 | C20 | H6 | 107.8° | 109.5° |
C19 | C20 | H7 | 107.7° | 109.5° |
C25 | C24 | H10 | 110.2° | 110.8° |
C25 | C24 | H11 | 110.1° | 110.7° |
C24 | C25 | H23 | 109.7° | 110.7° |
C24 | C25 | H24 | 109.6° | 110.7° |
C19 | C18 | C17 | 120.0° | 120.0° |
C18 | C19 | C26 | 120.2° | 120.0° |
C19 | C18 | H19 | 120.0° | 120.0° |
C18 | C17 | C16 | 119.1° | 120.0° |
C18 | C17 | H5 | 120.4° | 120.0° |
C17 | C18 | H19 | 120.0° | 120.0° |
C19 | C26 | C27 | 119.7° | 120.0° |
C19 | C26 | H12 | 120.1° | 119.9° |
C17 | C16 | C27 | 120.7° | 120.0° |
C17 | C16 | C15 | 123.3° | 120.0° |
C16 | C17 | H5 | 120.5° | 120.0° |
C26 | C27 | C16 | 120.2° | 120.0° |
C27 | C26 | H12 | 120.1° | 120.0° |
C26 | C27 | H25 | 119.9° | 120.0° |
C27 | C16 | C15 | 116.0° | 120.0° |
C16 | C27 | H25 | 119.9° | 120.0° |
C16 | C15 | N14 | 115.8° | 109.5° |
C16 | C15 | H3 | 107.8° | 109.5° |
C16 | C15 | H4 | 107.9° | 109.5° |
C12 | C13 | N14 | 108.2° | 109.9° |
C13 | C12 | C09 | 107.7° | 107.1° |
C12 | C13 | H2 | 125.9° | 125.1° |
C13 | C12 | H18 | 126.1° | 126.4° |
C13 | N14 | C15 | 125.6° | 125.1° |
C13 | N14 | C08 | 110.1° | 109.8° |
N14 | C13 | H2 | 125.9° | 125.0° |
C12 | C09 | C08 | 105.4° | 106.0° |
C12 | C09 | C10 | 133.7° | 133.9° |
C09 | C12 | H18 | 126.1° | 126.5° |
C15 | N14 | C08 | 124.2° | 125.1° |
N14 | C15 | H3 | 107.9° | 109.4° |
N14 | C15 | H4 | 107.9° | 109.5° |
N14 | C08 | C09 | 108.6° | 107.2° |
N14 | C08 | C07 | 131.4° | 133.4° |
C08 | C09 | C10 | 120.9° | 120.1° |
C09 | C08 | C07 | 120.0° | 119.4° |
C09 | C10 | C11 | 119.4° | 120.0° |
C09 | C10 | H1 | 120.3° | 120.0° |
C08 | C07 | C06 | 118.5° | 119.7° |
C08 | C07 | H16 | 120.7° | 120.1° |
C10 | C11 | C06 | 119.1° | 120.4° |
C11 | C10 | H1 | 120.3° | 120.0° |
C10 | C11 | H17 | 120.5° | 119.8° |
C07 | C06 | C11 | 122.1° | 120.4° |
C07 | C06 | C05 | 115.8° | 119.8° |
C06 | C07 | H16 | 120.7° | 120.2° |
C11 | C06 | C05 | 121.8° | 119.8° |
C06 | C11 | H17 | 120.5° | 119.8° |
C06 | C05 | N04 | 121.4° | 126.4° |
C06 | C05 | C28 | 130.1° | 126.4° |
N04 | C05 | C28 | 108.0° | 107.1° |
C05 | N04 | N03 | 109.4° | 109.4° |
C05 | C28 | C29 | 130.9° | 126.9° |
C05 | C28 | C02 | 106.3° | 106.3° |
N04 | N03 | C02 | 108.1° | 109.7° |
N04 | N03 | H15 | 126.0° | 125.2° |
C29 | C28 | C02 | 122.7° | 126.8° |
C28 | C29 | N30 | 176.1° | 179.9° |
C28 | C02 | N03 | 108.1° | 107.6° |
C28 | C02 | N01 | 125.8° | 126.2° |
N03 | C02 | N01 | 126.1° | 126.2° |
C02 | N03 | H15 | 125.9° | 125.1° |
C02 | N01 | H13 | 109.5° | 120.1° |
C02 | N01 | H14 | 109.5° | 120.0° |
H3 | C15 | H4 | 109.5° | 109.5° |
H6 | C20 | H7 | 109.5° | 109.5° |
H8 | C22 | H9 | 109.5° | 110.1° |
H10 | C24 | H11 | 109.5° | 110.7° |
H13 | N01 | H14 | 109.5° | 120.0° |
H21 | C23 | H22 | 109.5° | 110.4° |
H23 | C25 | H24 | 109.5° | 110.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C23 | C22 | N21 | H8 | 119.5° | 119.3° |
C23 | C22 | N21 | H9 | 119.5° | 119.4° |
C22 | C23 | C24 | H21 | 119.4° | 118.9° |
C22 | C23 | C24 | H22 | 119.4° | 118.9° |
C23 | C22 | N21 | C20 | 149.3° | 145.8° |
C23 | C22 | N21 | C25 | 23.6° | 25.3° |
C22 | C23 | C24 | C25 | 10.6° | 21.9° |
C23 | C22 | H8 | H9 | 121.5° | 121.3° |
C22 | C23 | C24 | H10 | 109.0° | 140.3° |
C22 | C23 | C24 | H11 | 130.1° | 96.5° |
C22 | C23 | H21 | H22 | 121.8° | 122.1° |
N21 | C22 | C23 | C24 | 23.0° | 1.2° |
C22 | N21 | C20 | C25 | 120.4° | 117.4° |
C22 | N21 | C20 | C19 | 163.6° | 170.0° |
C22 | N21 | C25 | C24 | 18.4° | 39.2° |
C22 | N21 | C20 | H6 | 75.4° | 70.0° |
C22 | N21 | C20 | H7 | 42.6° | 49.9° |
N21 | C22 | H8 | H9 | 121.5° | 121.2° |
N21 | C22 | C23 | H21 | 142.4° | 120.1° |
N21 | C22 | C23 | H22 | 96.4° | 117.7° |
C22 | N21 | C25 | H23 | 138.3° | 79.3° |
C22 | N21 | C25 | H24 | 101.5° | 157.7° |
C23 | C24 | C25 | N21 | 2.5° | 37.4° |
C23 | C24 | C25 | H10 | 119.6° | 118.3° |
C23 | C24 | C25 | H11 | 119.5° | 118.5° |
C24 | C23 | C22 | H8 | 142.5° | 118.1° |
C24 | C23 | C22 | H9 | 96.5° | 120.6° |
C23 | C24 | H10 | H11 | 121.2° | 123.3° |
C24 | C23 | H21 | H22 | 121.7° | 122.2° |
C23 | C24 | C25 | H23 | 122.4° | 81.1° |
C23 | C24 | C25 | H24 | 117.4° | 155.9° |
N21 | C20 | C19 | H6 | 121.0° | 120.0° |
N21 | C20 | C19 | H7 | 121.0° | 120.0° |
C20 | N21 | C25 | C24 | 139.9° | 159.7° |
N21 | C20 | C19 | C18 | 72.1° | 90.0° |
N21 | C20 | C19 | C26 | 109.9° | 89.9° |
N21 | C20 | H6 | H7 | 116.9° | 120.0° |
C20 | N21 | C22 | H8 | 91.3° | 26.5° |
C20 | N21 | C22 | H9 | 29.8° | 94.8° |
C20 | N21 | C25 | H23 | 100.2° | 41.3° |
C20 | N21 | C25 | H24 | 20.1° | 81.8° |
C25 | N21 | C20 | C19 | 43.2° | 72.6° |
N21 | C25 | C24 | H23 | 119.9° | 118.5° |
N21 | C25 | C24 | H24 | 119.9° | 118.5° |
C25 | N21 | C20 | H6 | 164.2° | 47.4° |
C25 | N21 | C20 | H7 | 77.8° | 167.4° |
C25 | N21 | C22 | H8 | 143.0° | 94.0° |
C25 | N21 | C22 | H9 | 95.9° | 144.7° |
N21 | C25 | C24 | H10 | 122.1° | 155.7° |
N21 | C25 | C24 | H11 | 117.0° | 81.1° |
N21 | C25 | H23 | H24 | 120.3° | 123.1° |
C20 | C19 | C18 | C26 | 177.9° | 179.9° |
C20 | C19 | C18 | C17 | 179.2° | 180.0° |
C20 | C19 | C26 | C27 | 179.6° | 179.7° |
C19 | C20 | H6 | H7 | 116.9° | 120.0° |
C20 | C19 | C26 | H12 | 0.5° | 0.3° |
C20 | C19 | C18 | H19 | 0.8° | 0.1° |
C25 | C24 | H10 | H11 | 121.3° | 123.2° |
C25 | C24 | C23 | H21 | 130.0° | 97.0° |
C25 | C24 | C23 | H22 | 108.9° | 140.8° |
C24 | C25 | H23 | H24 | 120.3° | 123.0° |
C19 | C18 | C17 | H19 | 180.0° | 179.9° |
C19 | C18 | C17 | C16 | 0.5° | 0.1° |
C18 | C19 | C26 | C27 | 1.6° | 0.2° |
C19 | C18 | C17 | H5 | 179.5° | 179.7° |
C18 | C19 | C20 | H6 | 48.9° | 150.0° |
C18 | C19 | C20 | H7 | 166.9° | 30.0° |
C18 | C19 | C26 | H12 | 178.4° | 179.6° |
C17 | C18 | C19 | C26 | 1.3° | 0.1° |
C18 | C17 | C16 | H5 | 180.0° | 179.7° |
C18 | C17 | C16 | C27 | 0.0° | 0.3° |
C18 | C17 | C16 | C15 | 179.7° | 179.8° |
C19 | C26 | C27 | H12 | 180.0° | 179.5° |
C19 | C26 | C27 | C16 | 1.1° | 0.5° |
C26 | C19 | C20 | H6 | 129.1° | 30.1° |
C26 | C19 | C20 | H7 | 11.1° | 150.1° |
C26 | C19 | C18 | H19 | 178.6° | 180.0° |
C19 | C26 | C27 | H25 | 178.9° | 180.0° |
C17 | C16 | C27 | C26 | 0.3° | 0.5° |
C17 | C16 | C27 | C15 | 179.7° | 180.0° |
C17 | C16 | C15 | N14 | 17.2° | 90.0° |
C17 | C16 | C15 | H3 | 103.8° | 29.9° |
C17 | C16 | C15 | H4 | 138.1° | 150.0° |
C16 | C17 | C18 | H19 | 179.4° | 180.0° |
C17 | C16 | C27 | H25 | 179.7° | 180.0° |
C26 | C27 | C16 | H25 | 180.0° | 179.5° |
C26 | C27 | C16 | C15 | 179.4° | 179.5° |
C27 | C16 | C15 | N14 | 163.1° | 90.0° |
C27 | C16 | C15 | H3 | 75.9° | 150.0° |
C27 | C16 | C15 | H4 | 42.2° | 30.0° |
C27 | C16 | C17 | H5 | 180.0° | 180.0° |
C16 | C27 | C26 | H12 | 178.9° | 179.9° |
C16 | C15 | N14 | C13 | 95.0° | 95.0° |
C16 | C15 | N14 | H3 | 120.9° | 120.0° |
C16 | C15 | N14 | H4 | 120.9° | 120.0° |
C16 | C15 | N14 | C08 | 87.8° | 84.9° |
C16 | C15 | H3 | H4 | 117.1° | 120.1° |
C15 | C16 | C17 | H5 | 0.4° | 0.0° |
C15 | C16 | C27 | H25 | 0.6° | 0.0° |
C12 | C13 | N14 | H2 | 180.0° | 180.0° |
C13 | C12 | C09 | H18 | 180.0° | 180.0° |
C12 | C13 | N14 | C15 | 178.8° | 180.0° |
C12 | C13 | N14 | C08 | 1.3° | 0.1° |
C13 | C12 | C09 | C08 | 0.6° | 0.0° |
C13 | C12 | C09 | C10 | 179.7° | 180.0° |
N14 | C13 | C12 | C09 | 1.2° | 0.1° |
C13 | N14 | C15 | C08 | 177.2° | 179.9° |
C13 | N14 | C08 | C09 | 1.0° | 0.1° |
C13 | N14 | C08 | C07 | 179.6° | 179.4° |
C13 | N14 | C15 | H3 | 25.9° | 25.0° |
C13 | N14 | C15 | H4 | 144.1° | 145.0° |
N14 | C13 | C12 | H18 | 178.8° | 180.0° |
C12 | C09 | C08 | N14 | 0.2° | 0.0° |
C12 | C09 | C08 | C10 | 179.8° | 180.0° |
C12 | C09 | C08 | C07 | 179.0° | 179.6° |
C12 | C09 | C10 | C11 | 179.4° | 180.0° |
C12 | C09 | C10 | H1 | 0.6° | 0.2° |
C09 | C12 | C13 | H2 | 178.8° | 180.0° |
C15 | N14 | C08 | C09 | 178.5° | 180.0° |
C15 | N14 | C08 | C07 | 2.9° | 0.5° |
C15 | N14 | C13 | H2 | 1.1° | 0.0° |
N14 | C15 | H3 | H4 | 117.1° | 120.0° |
N14 | C08 | C09 | C07 | 178.8° | 179.6° |
N14 | C08 | C09 | C10 | 179.6° | 180.0° |
N14 | C08 | C07 | C06 | 179.1° | 179.8° |
C08 | N14 | C13 | H2 | 178.7° | 180.0° |
C08 | N14 | C15 | H3 | 151.3° | 155.1° |
C08 | N14 | C15 | H4 | 33.1° | 35.1° |
N14 | C08 | C07 | H16 | 1.0° | 0.4° |
C08 | C09 | C10 | C11 | 0.3° | 0.0° |
C09 | C08 | C07 | C06 | 2.5° | 0.7° |
C08 | C09 | C10 | H1 | 179.7° | 179.8° |
C09 | C08 | C07 | H16 | 177.5° | 179.8° |
C08 | C09 | C12 | H18 | 179.4° | 180.0° |
C10 | C09 | C08 | C07 | 0.8° | 0.4° |
C09 | C10 | C11 | H1 | 180.0° | 179.8° |
C09 | C10 | C11 | C06 | 1.5° | 0.2° |
C09 | C10 | C11 | H17 | 178.5° | 179.7° |
C10 | C09 | C12 | H18 | 0.3° | 0.0° |
C08 | C07 | C06 | H16 | 180.0° | 179.5° |
C08 | C07 | C06 | C11 | 3.8° | 0.5° |
C08 | C07 | C06 | C05 | 176.8° | 179.6° |
C10 | C11 | C06 | C07 | 3.3° | 0.1° |
C10 | C11 | C06 | H17 | 180.0° | 179.9° |
C10 | C11 | C06 | C05 | 176.0° | 180.0° |
C07 | C06 | C11 | C05 | 172.6° | 179.9° |
C07 | C06 | C05 | N04 | 0.8° | 35.0° |
C07 | C06 | C05 | C28 | 171.5° | 144.5° |
C07 | C06 | C11 | H17 | 176.7° | 180.0° |
C11 | C06 | C05 | N04 | 172.3° | 144.9° |
C11 | C06 | C05 | C28 | 1.5° | 35.6° |
C06 | C11 | C10 | H1 | 178.5° | 180.0° |
C11 | C06 | C07 | H16 | 176.2° | 180.0° |
C06 | C05 | N04 | C28 | 172.5° | 179.5° |
C06 | C05 | N04 | N03 | 175.8° | 180.0° |
C06 | C05 | C28 | C29 | 8.6° | 0.3° |
C06 | C05 | C28 | C02 | 175.2° | 179.9° |
C05 | C06 | C07 | H16 | 3.2° | 0.1° |
C05 | C06 | C11 | H17 | 4.0° | 0.1° |
N04 | C05 | C28 | C29 | 179.7° | 179.9° |
N04 | C05 | C28 | C02 | 3.5° | 0.4° |
C05 | N04 | N03 | C02 | 1.8° | 0.3° |
C05 | N04 | N03 | H15 | 178.3° | 179.8° |
C28 | C05 | N04 | N03 | 3.2° | 0.4° |
C05 | C28 | C29 | C02 | 175.7° | 179.6° |
C05 | C28 | C29 | N30 | 175.1° | 24.7° |
C05 | C28 | C02 | N03 | 2.4° | 0.2° |
C05 | C28 | C02 | N01 | 178.2° | 179.7° |
N04 | N03 | C02 | C28 | 0.5° | 0.0° |
N04 | N03 | C02 | H15 | 180.0° | 180.0° |
N04 | N03 | C02 | N01 | 179.9° | 179.9° |
C29 | C28 | C02 | N03 | 179.0° | 179.9° |
C29 | C28 | C02 | N01 | 1.6° | 0.0° |
C02 | C28 | C29 | N30 | 0.6° | 155.7° |
C28 | C02 | N03 | N01 | 179.4° | 179.9° |
C28 | C02 | N01 | H13 | 180.0° | 0.1° |
C28 | C02 | N01 | H14 | 60.0° | 180.0° |
C28 | C02 | N03 | H15 | 179.5° | 180.0° |
N03 | C02 | N01 | H13 | 0.8° | 180.0° |
N03 | C02 | N01 | H14 | 119.3° | 0.1° |
C02 | N01 | H13 | H14 | 120.0° | 179.9° |
N01 | C02 | N03 | H15 | 0.1° | 0.1° |
H1 | C10 | C11 | H17 | 1.5° | 0.0° |
H2 | C13 | C12 | H18 | 1.2° | 0.0° |
H5 | C17 | C18 | H19 | 0.6° | 0.3° |
H8 | C22 | C23 | H21 | 98.1° | 0.8° |
H8 | C22 | C23 | H22 | 23.1° | 123.0° |
H9 | C22 | C23 | H21 | 22.9° | 120.5° |
H9 | C22 | C23 | H22 | 144.1° | 1.6° |
H10 | C24 | C23 | H21 | 10.4° | 21.4° |
H10 | C24 | C23 | H22 | 131.6° | 100.8° |
H10 | C24 | C25 | H23 | 118.0° | 37.2° |
H10 | C24 | C25 | H24 | 2.2° | 85.8° |
H11 | C24 | C23 | H21 | 110.5° | 144.6° |
H11 | C24 | C23 | H22 | 10.7° | 22.4° |
H11 | C24 | C25 | H23 | 2.9° | 160.4° |
H11 | C24 | C25 | H24 | 123.1° | 37.4° |
H12 | C26 | C27 | H25 | 1.1° | 0.6° |