RNJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C22 | C21 | sing | 1.53Å | 1.52Å | |
C21 | C20 | sing | 1.53Å | 1.52Å | |
C21 | C23 | sing | 1.50Å | 1.53Å | |
C20 | C19 | sing | 1.52Å | 1.52Å | |
C23 | C24 | doub | 1.33Å | 1.53Å | |
C19 | S25 | sing | 1.75Å | 1.68Å | Aromatic |
C19 | C18 | doub | 1.35Å | 1.44Å | Aromatic |
S25 | C16 | sing | 1.76Å | 1.67Å | Aromatic |
C24 | C18 | sing | 1.49Å | 1.53Å | |
C18 | C17 | sing | 1.46Å | 1.52Å | Aromatic |
C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | N15 | sing | 1.34Å | 1.34Å | Aromatic |
C17 | C02 | sing | 1.42Å | 1.41Å | Aromatic |
N15 | C04 | doub | 1.32Å | 1.32Å | Aromatic |
C02 | N01 | sing | 1.38Å | 1.43Å | |
C02 | N03 | doub | 1.32Å | 1.31Å | Aromatic |
C04 | N03 | sing | 1.33Å | 1.33Å | Aromatic |
C04 | S05 | sing | 1.76Å | 1.79Å | |
S05 | C06 | sing | 1.81Å | 1.82Å | |
C06 | C07 | sing | 1.53Å | 1.52Å | |
C07 | C08 | sing | 1.53Å | 1.54Å | |
C08 | N09 | sing | 1.47Å | 1.22Å | |
N09 | C14 | sing | 1.47Å | 1.45Å | |
N09 | C10 | sing | 1.47Å | 1.45Å | |
C14 | C13 | sing | 1.53Å | 1.55Å | |
C10 | C11 | sing | 1.53Å | 1.53Å | |
C13 | C12 | sing | 1.53Å | 1.45Å | |
C11 | C12 | sing | 1.53Å | 1.44Å | |
C11 | H1 | sing | 1.09Å | 1.10Å | |
C11 | H2 | sing | 1.09Å | 1.10Å | |
C12 | H3 | sing | 1.09Å | 1.10Å | |
C12 | H4 | sing | 1.09Å | 1.10Å | |
C13 | H5 | sing | 1.09Å | 1.10Å | |
C13 | H6 | sing | 1.09Å | 1.10Å | |
C14 | H7 | sing | 1.09Å | 1.10Å | |
C14 | H8 | sing | 1.09Å | 1.10Å | |
N01 | H9 | sing | 0.97Å | 1.00Å | |
N01 | H10 | sing | 0.97Å | 1.00Å | |
C06 | H11 | sing | 1.09Å | 1.10Å | |
C06 | H12 | sing | 1.09Å | 1.10Å | |
C07 | H13 | sing | 1.09Å | 1.10Å | |
C07 | H14 | sing | 1.09Å | 1.10Å | |
C08 | H15 | sing | 1.09Å | 1.10Å | |
C08 | H16 | sing | 1.09Å | 1.10Å | |
C10 | H18 | sing | 1.09Å | 1.10Å | |
C10 | H19 | sing | 1.09Å | 1.10Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C20 | H21 | sing | 1.09Å | 1.10Å | |
C21 | 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 | |
C23 | H26 | sing | 1.08Å | 1.08Å | |
C24 | H27 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C22 | C21 | C20 | 107.0° | 109.0° |
C22 | C21 | C23 | 106.3° | 109.0° |
C22 | C21 | H22 | 109.2° | 108.9° |
C21 | C22 | H23 | 109.5° | 109.5° |
C21 | C22 | H24 | 109.5° | 109.4° |
C21 | C22 | H25 | 109.5° | 109.5° |
C20 | C21 | C23 | 115.8° | 111.9° |
C21 | C20 | C19 | 111.6° | 108.7° |
C21 | C20 | H20 | 109.0° | 109.6° |
C21 | C20 | H21 | 108.9° | 109.7° |
C20 | C21 | H22 | 109.2° | 109.0° |
C21 | C23 | C24 | 118.3° | 122.5° |
C23 | C21 | H22 | 109.2° | 109.0° |
C21 | C23 | H26 | 120.8° | 118.8° |
C20 | C19 | S25 | 127.9° | 126.9° |
C20 | C19 | C18 | 122.7° | 121.9° |
C19 | C20 | H20 | 108.9° | 109.7° |
C19 | C20 | H21 | 108.9° | 109.6° |
C23 | C24 | C18 | 115.1° | 117.6° |
C24 | C23 | H26 | 120.8° | 118.7° |
C23 | C24 | H27 | 122.5° | 121.2° |
S25 | C19 | C18 | 109.4° | 111.2° |
C19 | S25 | C16 | 99.2° | 92.6° |
C19 | C18 | C24 | 121.6° | 119.9° |
C19 | C18 | C17 | 108.7° | 113.7° |
S25 | C16 | C17 | 108.6° | 110.0° |
S25 | C16 | N15 | 131.5° | 130.8° |
C24 | C18 | C17 | 129.6° | 126.3° |
C18 | C24 | H27 | 122.5° | 121.2° |
C18 | C17 | C16 | 114.0° | 112.4° |
C18 | C17 | C02 | 127.6° | 129.9° |
C17 | C16 | N15 | 120.0° | 119.2° |
C16 | C17 | C02 | 118.4° | 117.6° |
C16 | N15 | C04 | 119.2° | 121.1° |
C17 | C02 | N01 | 123.5° | 120.4° |
C17 | C02 | N03 | 118.2° | 119.2° |
N15 | C04 | N03 | 122.5° | 121.8° |
N15 | C04 | S05 | 118.5° | 119.1° |
N01 | C02 | N03 | 118.3° | 120.4° |
C02 | N01 | H9 | 109.5° | 120.0° |
C02 | N01 | H10 | 109.5° | 120.0° |
C02 | N03 | C04 | 121.8° | 121.1° |
N03 | C04 | S05 | 118.9° | 119.1° |
C04 | S05 | C06 | 113.5° | 100.0° |
S05 | C06 | C07 | 114.9° | 109.4° |
S05 | C06 | H11 | 108.1° | 109.5° |
S05 | C06 | H12 | 108.1° | 109.4° |
C06 | C07 | C08 | 108.0° | 109.4° |
C07 | C06 | H11 | 108.1° | 109.5° |
C07 | C06 | H12 | 108.1° | 109.5° |
C06 | C07 | H13 | 109.9° | 109.5° |
C06 | C07 | H14 | 109.8° | 109.5° |
C07 | C08 | N09 | 115.1° | 109.5° |
C08 | C07 | H13 | 109.8° | 109.4° |
C08 | C07 | H14 | 109.9° | 109.5° |
C07 | C08 | H15 | 108.1° | 109.4° |
C07 | C08 | H16 | 108.0° | 109.5° |
C08 | N09 | C14 | 109.7° | 111.0° |
C08 | N09 | C10 | 107.7° | 111.0° |
N09 | C08 | H15 | 108.0° | 109.5° |
N09 | C08 | H16 | 108.0° | 109.5° |
C14 | N09 | C10 | 114.6° | 111.2° |
N09 | C14 | C13 | 115.0° | 109.5° |
N09 | C14 | H7 | 108.1° | 109.4° |
N09 | C14 | H8 | 108.1° | 109.5° |
N09 | C10 | C11 | 115.7° | 109.5° |
N09 | C10 | H18 | 107.9° | 109.5° |
N09 | C10 | H19 | 107.9° | 109.5° |
C14 | C13 | C12 | 114.6° | 109.3° |
C14 | C13 | H5 | 108.2° | 109.5° |
C14 | C13 | H6 | 108.2° | 109.6° |
C13 | C14 | H7 | 108.1° | 109.4° |
C13 | C14 | H8 | 108.1° | 109.5° |
C10 | C11 | C12 | 110.9° | 109.3° |
C10 | C11 | H1 | 109.1° | 109.5° |
C10 | C11 | H2 | 109.1° | 109.5° |
C11 | C10 | H18 | 107.9° | 109.4° |
C11 | C10 | H19 | 107.9° | 109.5° |
C13 | C12 | C11 | 111.8° | 109.2° |
C13 | C12 | H3 | 108.9° | 109.5° |
C13 | C12 | H4 | 108.9° | 109.6° |
C12 | C13 | H5 | 108.2° | 109.5° |
C12 | C13 | H6 | 108.2° | 109.5° |
C12 | C11 | H1 | 109.1° | 109.5° |
C12 | C11 | H2 | 109.1° | 109.5° |
C11 | C12 | H3 | 108.9° | 109.5° |
C11 | C12 | H4 | 108.9° | 109.5° |
H1 | C11 | H2 | 109.4° | 109.5° |
H3 | C12 | H4 | 109.5° | 109.5° |
H5 | C13 | H6 | 109.5° | 109.5° |
H7 | C14 | H8 | 109.5° | 109.4° |
H9 | N01 | H10 | 109.4° | 120.0° |
H11 | C06 | H12 | 109.5° | 109.5° |
H13 | C07 | H14 | 109.5° | 109.5° |
H15 | C08 | H16 | 109.5° | 109.5° |
H18 | C10 | H19 | 109.5° | 109.5° |
H20 | C20 | H21 | 109.4° | 109.6° |
H23 | C22 | H24 | 109.5° | 109.5° |
H23 | C22 | H25 | 109.4° | 109.5° |
H24 | C22 | H25 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C22 | C21 | C20 | C23 | 118.2° | 120.6° |
C22 | C21 | C20 | H22 | 118.1° | 118.7° |
C22 | C21 | C23 | H22 | 117.7° | 118.7° |
C22 | C21 | C20 | C19 | 162.4° | 166.9° |
C22 | C21 | C23 | C24 | 159.2° | 154.9° |
C22 | C21 | C20 | H20 | 77.3° | 47.1° |
C22 | C21 | C20 | H21 | 42.0° | 73.3° |
C21 | C22 | H23 | H24 | 120.0° | 120.0° |
C21 | C22 | H23 | H25 | 120.0° | 120.0° |
C21 | C22 | H24 | H25 | 120.0° | 120.0° |
C22 | C21 | C23 | H26 | 20.8° | 24.6° |
C20 | C21 | C23 | H22 | 123.7° | 120.7° |
C21 | C20 | C19 | H20 | 120.3° | 119.7° |
C21 | C20 | C19 | H21 | 120.3° | 119.9° |
C20 | C21 | C23 | C24 | 40.6° | 34.3° |
C21 | C20 | C19 | S25 | 153.9° | 149.0° |
C21 | C20 | C19 | C18 | 25.3° | 32.0° |
C21 | C20 | H20 | H21 | 119.0° | 120.4° |
C20 | C21 | C22 | H23 | 180.0° | 60.0° |
C20 | C21 | C22 | H24 | 60.0° | 180.0° |
C20 | C21 | C22 | H25 | 60.0° | 60.0° |
C20 | C21 | C23 | H26 | 139.4° | 145.2° |
C23 | C21 | C20 | C19 | 44.1° | 46.3° |
C21 | C23 | C24 | H26 | 180.0° | 179.5° |
C21 | C23 | C24 | C18 | 14.5° | 1.5° |
C23 | C21 | C20 | H20 | 164.5° | 73.5° |
C23 | C21 | C20 | H21 | 76.2° | 166.1° |
C23 | C21 | C22 | H23 | 55.8° | 177.7° |
C23 | C21 | C22 | H24 | 64.2° | 57.6° |
C23 | C21 | C22 | H25 | 175.7° | 62.3° |
C21 | C23 | C24 | H27 | 165.4° | 177.8° |
C20 | C19 | S25 | C18 | 179.3° | 179.2° |
C20 | C19 | S25 | C16 | 179.9° | 178.9° |
C20 | C19 | C18 | C24 | 0.6° | 0.3° |
C20 | C19 | C18 | C17 | 179.9° | 178.7° |
C19 | C20 | H20 | H21 | 119.0° | 120.4° |
C19 | C20 | C21 | H22 | 79.5° | 74.4° |
C23 | C24 | C18 | C19 | 5.4° | 17.0° |
C23 | C24 | C18 | H27 | 180.0° | 179.2° |
C23 | C24 | C18 | C17 | 174.0° | 164.2° |
C24 | C23 | C21 | H22 | 83.1° | 86.4° |
S25 | C19 | C18 | C24 | 178.7° | 179.5° |
S25 | C19 | C18 | C17 | 0.7° | 0.5° |
C19 | S25 | C16 | C17 | 0.3° | 0.1° |
C19 | S25 | C16 | N15 | 179.1° | 179.9° |
S25 | C19 | C20 | H20 | 33.6° | 91.3° |
S25 | C19 | C20 | H21 | 85.8° | 29.1° |
C18 | C19 | S25 | C16 | 0.7° | 0.2° |
C19 | C18 | C24 | C17 | 179.3° | 178.8° |
C19 | C18 | C17 | C16 | 0.5° | 0.7° |
C19 | C18 | C17 | C02 | 179.4° | 179.3° |
C18 | C19 | C20 | H20 | 145.6° | 87.8° |
C18 | C19 | C20 | H21 | 95.1° | 151.8° |
C19 | C18 | C24 | H27 | 174.7° | 163.8° |
S25 | C16 | C17 | C18 | 0.1° | 0.5° |
S25 | C16 | C17 | N15 | 179.5° | 179.8° |
S25 | C16 | C17 | C02 | 179.9° | 179.5° |
S25 | C16 | N15 | C04 | 179.8° | 179.5° |
C24 | C18 | C17 | C16 | 178.9° | 179.5° |
C24 | C18 | C17 | C02 | 1.2° | 0.5° |
C18 | C24 | C23 | H26 | 165.5° | 178.0° |
C18 | C17 | C16 | C02 | 180.0° | 180.0° |
C18 | C17 | C16 | N15 | 179.6° | 179.8° |
C18 | C17 | C02 | N01 | 0.3° | 0.1° |
C18 | C17 | C02 | N03 | 179.6° | 179.8° |
C17 | C18 | C24 | H27 | 6.0° | 15.0° |
C17 | C16 | N15 | C04 | 0.4° | 0.2° |
C16 | C17 | C02 | N01 | 179.7° | 179.9° |
C16 | C17 | C02 | N03 | 0.4° | 0.2° |
N15 | C16 | C17 | C02 | 0.4° | 0.2° |
C16 | N15 | C04 | N03 | 0.5° | 0.2° |
C16 | N15 | C04 | S05 | 177.5° | 179.9° |
C17 | C02 | N01 | N03 | 179.9° | 179.9° |
C17 | C02 | N03 | C04 | 0.4° | 0.1° |
C17 | C02 | N01 | H9 | 179.9° | 16.5° |
C17 | C02 | N01 | H10 | 59.9° | 163.4° |
N15 | C04 | N03 | C02 | 0.5° | 0.1° |
N15 | C04 | N03 | S05 | 178.0° | 179.9° |
N15 | C04 | S05 | C06 | 119.4° | 180.0° |
N01 | C02 | N03 | C04 | 179.6° | 180.0° |
C02 | N01 | H9 | H10 | 120.0° | 179.9° |
C02 | N03 | C04 | S05 | 177.5° | 180.0° |
N03 | C02 | N01 | H9 | 0.0° | 163.4° |
N03 | C02 | N01 | H10 | 120.0° | 16.7° |
N03 | C04 | S05 | C06 | 62.5° | 0.1° |
C04 | S05 | C06 | C07 | 71.0° | 180.0° |
C04 | S05 | C06 | H11 | 168.2° | 60.0° |
C04 | S05 | C06 | H12 | 49.7° | 60.0° |
S05 | C06 | C07 | H11 | 120.8° | 120.0° |
S05 | C06 | C07 | H12 | 120.8° | 119.9° |
S05 | C06 | C07 | C08 | 177.4° | 180.0° |
S05 | C06 | H11 | H12 | 117.5° | 119.9° |
S05 | C06 | C07 | H13 | 62.9° | 60.0° |
S05 | C06 | C07 | H14 | 57.6° | 60.0° |
C06 | C07 | C08 | H13 | 119.8° | 120.0° |
C06 | C07 | C08 | H14 | 119.7° | 120.0° |
C06 | C07 | C08 | N09 | 99.7° | 180.0° |
C07 | C06 | H11 | H12 | 117.5° | 120.1° |
C06 | C07 | H13 | H14 | 120.7° | 120.1° |
C06 | C07 | C08 | H15 | 139.5° | 60.0° |
C06 | C07 | C08 | H16 | 21.1° | 60.0° |
C07 | C08 | N09 | H15 | 120.8° | 119.9° |
C07 | C08 | N09 | H16 | 120.8° | 120.0° |
C07 | C08 | N09 | C14 | 117.5° | 170.1° |
C07 | C08 | N09 | C10 | 117.2° | 65.8° |
C08 | C07 | C06 | H11 | 56.6° | 60.1° |
C08 | C07 | C06 | H12 | 61.8° | 60.0° |
C08 | C07 | H13 | H14 | 120.7° | 119.9° |
C07 | C08 | H15 | H16 | 117.4° | 119.9° |
C08 | N09 | C14 | C10 | 121.2° | 124.1° |
C08 | N09 | C14 | C13 | 157.7° | 174.1° |
C08 | N09 | C10 | C11 | 164.7° | 174.2° |
C08 | N09 | C14 | H7 | 36.9° | 54.2° |
C08 | N09 | C14 | H8 | 81.6° | 65.8° |
N09 | C08 | C07 | H13 | 20.1° | 60.0° |
N09 | C08 | C07 | H14 | 140.6° | 60.0° |
N09 | C08 | H15 | H16 | 117.4° | 120.1° |
C08 | N09 | C10 | H18 | 74.4° | 65.8° |
C08 | N09 | C10 | H19 | 43.8° | 54.2° |
N09 | C14 | C13 | H7 | 120.8° | 120.0° |
N09 | C14 | C13 | H8 | 120.8° | 120.1° |
C14 | N09 | C10 | C11 | 42.4° | 61.7° |
N09 | C14 | C13 | C12 | 41.6° | 59.2° |
N09 | C14 | C13 | H5 | 162.3° | 60.7° |
N09 | C14 | C13 | H6 | 79.1° | 179.2° |
N09 | C14 | H7 | H8 | 117.5° | 120.0° |
C14 | N09 | C08 | H15 | 121.7° | 70.0° |
C14 | N09 | C08 | H16 | 3.4° | 50.1° |
C14 | N09 | C10 | H18 | 163.3° | 58.2° |
C14 | N09 | C10 | H19 | 78.5° | 178.2° |
C10 | N09 | C14 | C13 | 36.4° | 61.8° |
N09 | C10 | C11 | H18 | 120.9° | 120.0° |
N09 | C10 | C11 | H19 | 120.9° | 120.0° |
N09 | C10 | C11 | C12 | 52.2° | 59.2° |
N09 | C10 | C11 | H1 | 68.0° | 179.1° |
N09 | C10 | C11 | H2 | 172.4° | 60.8° |
C10 | N09 | C14 | H7 | 84.4° | 178.2° |
C10 | N09 | C14 | H8 | 157.2° | 58.3° |
C10 | N09 | C08 | H15 | 3.6° | 54.2° |
C10 | N09 | C08 | H16 | 122.0° | 174.2° |
N09 | C10 | H18 | H19 | 117.2° | 120.0° |
C14 | C13 | C12 | H5 | 120.8° | 119.9° |
C14 | C13 | C12 | H6 | 120.7° | 120.0° |
C14 | C13 | C12 | C11 | 51.6° | 57.7° |
C14 | C13 | C12 | H3 | 68.8° | 177.5° |
C14 | C13 | C12 | H4 | 171.9° | 62.3° |
C14 | C13 | H5 | H6 | 117.7° | 120.2° |
C13 | C14 | H7 | H8 | 117.5° | 119.9° |
C10 | C11 | C12 | C13 | 55.6° | 57.6° |
C10 | C11 | C12 | H1 | 120.2° | 120.0° |
C10 | C11 | C12 | H2 | 120.2° | 119.9° |
C10 | C11 | H1 | H2 | 119.4° | 120.1° |
C10 | C11 | C12 | H3 | 64.8° | 177.5° |
C10 | C11 | C12 | H4 | 175.9° | 62.3° |
C11 | C10 | H18 | H19 | 117.2° | 120.0° |
C13 | C12 | C11 | H3 | 120.4° | 119.9° |
C13 | C12 | C11 | H4 | 120.3° | 120.0° |
C13 | C12 | C11 | H1 | 64.6° | 177.6° |
C13 | C12 | C11 | H2 | 175.8° | 62.3° |
C13 | C12 | H3 | H4 | 118.9° | 120.2° |
C12 | C13 | H5 | H6 | 117.6° | 120.1° |
C12 | C13 | C14 | H7 | 79.2° | 179.2° |
C12 | C13 | C14 | H8 | 162.4° | 60.9° |
C12 | C11 | H1 | H2 | 119.3° | 120.1° |
C11 | C12 | H3 | H4 | 118.9° | 120.1° |
C11 | C12 | C13 | H5 | 172.4° | 62.3° |
C11 | C12 | C13 | H6 | 69.1° | 177.7° |
C12 | C11 | C10 | H18 | 173.1° | 60.8° |
C12 | C11 | C10 | H19 | 68.7° | 179.2° |
H1 | C11 | C12 | H3 | 175.0° | 62.5° |
H1 | C11 | C12 | H4 | 55.7° | 57.6° |
H1 | C11 | C10 | H18 | 52.9° | 59.2° |
H1 | C11 | C10 | H19 | 171.1° | 60.8° |
H2 | C11 | C12 | H3 | 55.5° | 57.6° |
H2 | C11 | C12 | H4 | 63.8° | 177.7° |
H2 | C11 | C10 | H18 | 66.7° | 179.2° |
H2 | C11 | C10 | H19 | 51.5° | 59.2° |
H3 | C12 | C13 | H5 | 52.0° | 57.6° |
H3 | C12 | C13 | H6 | 170.5° | 62.5° |
H4 | C12 | C13 | H5 | 67.3° | 177.8° |
H4 | C12 | C13 | H6 | 51.2° | 57.7° |
H5 | C13 | C14 | H7 | 41.5° | 59.3° |
H5 | C13 | C14 | H8 | 76.9° | 179.2° |
H6 | C13 | C14 | H7 | 160.0° | 60.8° |
H6 | C13 | C14 | H8 | 41.6° | 59.1° |
H11 | C06 | C07 | H13 | 176.3° | 180.0° |
H11 | C06 | C07 | H14 | 63.2° | 59.9° |
H12 | C06 | C07 | H13 | 57.9° | 59.9° |
H12 | C06 | C07 | H14 | 178.4° | 180.0° |
H13 | C07 | C08 | H15 | 100.8° | 180.0° |
H13 | C07 | C08 | H16 | 140.9° | 60.0° |
H14 | C07 | C08 | H15 | 19.7° | 60.0° |
H14 | C07 | C08 | H16 | 98.6° | 180.0° |
H20 | C20 | C21 | H22 | 40.8° | 165.8° |
H21 | C20 | C21 | H22 | 160.2° | 45.4° |
H22 | C21 | C22 | H23 | 61.9° | 58.8° |
H22 | C21 | C22 | H24 | 178.1° | 61.2° |
H22 | C21 | C22 | H25 | 58.1° | 178.8° |
H22 | C21 | C23 | H26 | 96.9° | 94.2° |
H23 | C22 | H24 | H25 | 120.0° | 120.0° |
H26 | C23 | C24 | H27 | 14.6° | 2.7° |