JDS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C15 | C14 | sing | 1.53Å | 1.57Å | |
C15 | C16 | sing | 1.53Å | 1.52Å | |
C14 | N02 | sing | 1.47Å | 1.49Å | |
N02 | C09 | sing | 1.39Å | 1.42Å | |
C16 | C17 | sing | 1.53Å | 1.53Å | |
CL1 | C12 | sing | 1.74Å | 1.70Å | |
C17 | C18 | sing | 1.51Å | 1.48Å | |
C09 | C08 | doub | 1.41Å | 1.41Å | Aromatic |
C09 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
C13 | C08 | sing | 1.40Å | 1.40Å | Aromatic |
C13 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
C05 | C06 | sing | 1.51Å | 1.49Å | |
C05 | C04 | sing | 1.53Å | 1.52Å | |
C08 | C07 | sing | 1.42Å | 1.40Å | Aromatic |
C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
C06 | C01 | doub | 1.38Å | 1.44Å | Aromatic |
C04 | C03 | sing | 1.53Å | 1.49Å | |
C18 | N03 | doub | 1.32Å | 1.34Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
N03 | C22 | sing | 1.33Å | 1.34Å | Aromatic |
C07 | C10 | sing | 1.41Å | 1.43Å | Aromatic |
C07 | N01 | doub | 1.33Å | 1.38Å | Aromatic |
C11 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
C01 | N01 | sing | 1.32Å | 1.32Å | Aromatic |
C01 | C02 | sing | 1.51Å | 1.51Å | |
C03 | C02 | sing | 1.53Å | 1.52Å | |
C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
C22 | C23 | sing | 1.48Å | 1.48Å | |
C22 | C21 | doub | 1.40Å | 1.42Å | Aromatic |
C23 | N04 | doub | 1.29Å | 1.31Å | |
C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
N04 | O01 | sing | 1.42Å | 1.33Å | |
C21 | O02 | sing | 1.36Å | 1.36Å | |
O01 | H1 | sing | 0.97Å | 0.95Å | |
C02 | H2 | sing | 1.09Å | 1.10Å | |
C02 | H3 | sing | 1.09Å | 1.10Å | |
N02 | H4 | sing | 1.01Å | 1.00Å | |
O02 | H5 | sing | 0.97Å | 0.95Å | |
C03 | H6 | sing | 1.09Å | 1.10Å | |
C03 | H7 | sing | 1.09Å | 1.10Å | |
C04 | H8 | sing | 1.09Å | 1.10Å | |
C04 | H9 | sing | 1.09Å | 1.10Å | |
C05 | H10 | sing | 1.09Å | 1.10Å | |
C05 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.08Å | 1.08Å | |
C11 | H13 | sing | 1.08Å | 1.08Å | |
C13 | H14 | sing | 1.08Å | 1.08Å | |
C14 | H15 | sing | 1.09Å | 1.10Å | |
C14 | H16 | sing | 1.09Å | 1.10Å | |
C15 | H17 | sing | 1.09Å | 1.10Å | |
C15 | H18 | sing | 1.09Å | 1.10Å | |
C16 | H19 | sing | 1.09Å | 1.10Å | |
C16 | H20 | sing | 1.09Å | 1.10Å | |
C17 | H21 | sing | 1.09Å | 1.10Å | |
C17 | H22 | sing | 1.09Å | 1.10Å | |
C19 | H23 | sing | 1.08Å | 1.08Å | |
C20 | H24 | sing | 1.08Å | 1.08Å | |
C23 | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C14 | C15 | C16 | 113.3° | 109.5° |
C15 | C14 | N02 | 116.4° | 109.5° |
C15 | C14 | H15 | 107.7° | 109.5° |
C15 | C14 | H16 | 107.7° | 109.5° |
C14 | C15 | H17 | 108.5° | 109.5° |
C14 | C15 | H18 | 108.5° | 109.4° |
C15 | C16 | C17 | 115.2° | 109.5° |
C16 | C15 | H17 | 108.5° | 109.5° |
C16 | C15 | H18 | 108.5° | 109.5° |
C15 | C16 | H19 | 108.0° | 109.5° |
C15 | C16 | H20 | 108.0° | 109.4° |
C14 | N02 | C09 | 129.3° | 111.0° |
C14 | N02 | H4 | 104.3° | 111.0° |
N02 | C14 | H15 | 107.7° | 109.4° |
N02 | C14 | H16 | 107.7° | 109.5° |
N02 | C09 | C08 | 116.8° | 120.8° |
N02 | C09 | C06 | 125.5° | 120.8° |
C09 | N02 | H4 | 104.3° | 111.0° |
C16 | C17 | C18 | 115.0° | 109.5° |
C17 | C16 | H19 | 108.0° | 109.5° |
C17 | C16 | H20 | 108.0° | 109.5° |
C16 | C17 | H21 | 108.1° | 109.5° |
C16 | C17 | H22 | 108.1° | 109.5° |
CL1 | C12 | C13 | 118.9° | 119.6° |
CL1 | C12 | C11 | 118.7° | 119.6° |
C17 | C18 | N03 | 116.1° | 119.4° |
C17 | C18 | C19 | 121.3° | 119.5° |
C18 | C17 | H21 | 108.1° | 109.5° |
C18 | C17 | H22 | 108.1° | 109.5° |
C08 | C09 | C06 | 117.6° | 118.5° |
C09 | C08 | C13 | 120.7° | 121.7° |
C09 | C08 | C07 | 119.2° | 118.6° |
C09 | C06 | C05 | 122.4° | 117.5° |
C09 | C06 | C01 | 119.7° | 119.7° |
C08 | C13 | C12 | 119.2° | 119.6° |
C13 | C08 | C07 | 120.2° | 119.8° |
C08 | C13 | H14 | 120.4° | 120.2° |
C13 | C12 | C11 | 122.4° | 120.8° |
C12 | C13 | H14 | 120.4° | 120.2° |
C06 | C05 | C04 | 119.6° | 110.6° |
C05 | C06 | C01 | 117.8° | 122.8° |
C06 | C05 | H10 | 106.9° | 109.3° |
C06 | C05 | H11 | 106.9° | 109.2° |
C05 | C04 | C03 | 113.0° | 108.3° |
C05 | C04 | H8 | 108.6° | 109.7° |
C05 | C04 | H9 | 108.6° | 109.7° |
C04 | C05 | H10 | 106.9° | 109.2° |
C04 | C05 | H11 | 106.9° | 109.3° |
C08 | C07 | C10 | 118.6° | 119.0° |
C08 | C07 | N01 | 123.0° | 119.8° |
C12 | C11 | C10 | 119.0° | 121.1° |
C12 | C11 | H13 | 120.5° | 119.4° |
C06 | C01 | N01 | 121.9° | 120.9° |
C06 | C01 | C02 | 119.6° | 122.1° |
C04 | C03 | C02 | 109.9° | 108.4° |
C04 | C03 | H6 | 109.4° | 109.7° |
C04 | C03 | H7 | 109.4° | 109.7° |
C03 | C04 | H8 | 108.6° | 109.7° |
C03 | C04 | H9 | 108.6° | 109.6° |
N03 | C18 | C19 | 122.6° | 121.1° |
C18 | N03 | C22 | 119.0° | 121.6° |
C18 | C19 | C20 | 119.0° | 119.5° |
C18 | C19 | H23 | 120.5° | 120.3° |
N03 | C22 | C23 | 116.6° | 119.7° |
N03 | C22 | C21 | 121.5° | 120.4° |
C10 | C07 | N01 | 118.5° | 121.2° |
C07 | C10 | C11 | 120.6° | 119.8° |
C07 | C10 | H12 | 119.7° | 120.1° |
C07 | N01 | C01 | 118.0° | 122.6° |
C11 | C10 | H12 | 119.7° | 120.1° |
C10 | C11 | H13 | 120.5° | 119.5° |
N01 | C01 | C02 | 116.2° | 117.0° |
C01 | C02 | C03 | 115.2° | 110.6° |
C01 | C02 | H2 | 108.0° | 109.2° |
C01 | C02 | H3 | 108.0° | 109.3° |
C03 | C02 | H2 | 108.0° | 109.3° |
C03 | C02 | H3 | 108.0° | 109.2° |
C02 | C03 | H6 | 109.4° | 109.7° |
C02 | C03 | H7 | 109.3° | 109.7° |
C19 | C20 | C21 | 118.4° | 118.5° |
C20 | C19 | H23 | 120.5° | 120.3° |
C19 | C20 | H24 | 120.8° | 120.7° |
C23 | C22 | C21 | 121.8° | 119.8° |
C22 | C23 | N04 | 135.7° | 120.1° |
C22 | C23 | H25 | 112.2° | 120.0° |
C22 | C21 | C20 | 119.6° | 118.9° |
C22 | C21 | O02 | 118.1° | 120.5° |
C23 | N04 | O01 | 119.5° | 120.0° |
N04 | C23 | H25 | 112.1° | 120.0° |
C20 | C21 | O02 | 122.4° | 120.5° |
C21 | C20 | H24 | 120.8° | 120.8° |
N04 | O01 | H1 | 109.5° | 114.0° |
C21 | O02 | H5 | 109.5° | 114.0° |
H2 | C02 | H3 | 109.5° | 109.2° |
H6 | C03 | H7 | 109.5° | 109.7° |
H8 | C04 | H9 | 109.5° | 109.7° |
H10 | C05 | H11 | 109.4° | 109.2° |
H15 | C14 | H16 | 109.4° | 109.5° |
H17 | C15 | H18 | 109.5° | 109.4° |
H19 | C16 | H20 | 109.5° | 109.5° |
H21 | C17 | H22 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C14 | C15 | C16 | H17 | 120.6° | 120.1° |
C14 | C15 | C16 | H18 | 120.5° | 120.0° |
C15 | C14 | N02 | H15 | 121.0° | 120.0° |
C15 | C14 | N02 | H16 | 121.0° | 120.0° |
C15 | C14 | N02 | C09 | 94.7° | 175.7° |
C14 | C15 | C16 | C17 | 12.0° | 180.0° |
C15 | C14 | N02 | H4 | 142.7° | 51.7° |
C15 | C14 | H15 | H16 | 116.9° | 120.1° |
C14 | C15 | H17 | H18 | 118.2° | 119.9° |
C14 | C15 | C16 | H19 | 132.9° | 60.0° |
C14 | C15 | C16 | H20 | 108.8° | 60.0° |
C16 | C15 | C14 | N02 | 116.3° | 180.0° |
C15 | C16 | C17 | H19 | 120.8° | 120.0° |
C15 | C16 | C17 | H20 | 120.8° | 119.9° |
C15 | C16 | C17 | C18 | 90.3° | 179.9° |
C16 | C15 | C14 | H15 | 4.7° | 60.0° |
C16 | C15 | C14 | H16 | 122.7° | 60.0° |
C16 | C15 | H17 | H18 | 118.3° | 120.0° |
C15 | C16 | H19 | H20 | 117.4° | 120.0° |
C15 | C16 | C17 | H21 | 148.9° | 59.9° |
C15 | C16 | C17 | H22 | 30.5° | 60.0° |
C14 | N02 | C09 | H4 | 122.6° | 124.0° |
C14 | N02 | C09 | C08 | 117.2° | 83.6° |
C14 | N02 | C09 | C06 | 67.1° | 96.4° |
N02 | C14 | H15 | H16 | 116.8° | 120.0° |
N02 | C14 | C15 | H17 | 4.3° | 60.0° |
N02 | C14 | C15 | H18 | 123.1° | 60.0° |
N02 | C09 | C08 | C06 | 176.0° | 180.0° |
N02 | C09 | C08 | C13 | 2.4° | 0.1° |
N02 | C09 | C06 | C05 | 3.4° | 0.4° |
N02 | C09 | C08 | C07 | 177.5° | 179.9° |
N02 | C09 | C06 | C01 | 173.0° | 179.8° |
C09 | N02 | C14 | H15 | 26.3° | 55.7° |
C09 | N02 | C14 | H16 | 144.3° | 64.3° |
C16 | C17 | C18 | H21 | 120.8° | 120.0° |
C16 | C17 | C18 | H22 | 120.8° | 120.1° |
C16 | C17 | C18 | N03 | 5.3° | 55.0° |
C16 | C17 | C18 | C19 | 174.7° | 125.0° |
C17 | C16 | C15 | H17 | 108.5° | 59.9° |
C17 | C16 | C15 | H18 | 132.6° | 60.0° |
C17 | C16 | H19 | H20 | 117.4° | 120.0° |
C16 | C17 | H21 | H22 | 117.5° | 120.0° |
CL1 | C12 | C13 | C08 | 179.7° | 179.9° |
CL1 | C12 | C13 | C11 | 179.9° | 180.0° |
CL1 | C12 | C11 | C10 | 179.7° | 180.0° |
CL1 | C12 | C11 | H13 | 0.3° | 0.1° |
CL1 | C12 | C13 | H14 | 0.3° | 0.0° |
C17 | C18 | N03 | C19 | 180.0° | 179.9° |
C17 | C18 | N03 | C22 | 179.7° | 180.0° |
C17 | C18 | C19 | C20 | 179.8° | 180.0° |
C18 | C17 | C16 | H19 | 30.5° | 60.0° |
C18 | C17 | C16 | H20 | 148.8° | 60.0° |
C18 | C17 | H21 | H22 | 117.5° | 120.0° |
C17 | C18 | C19 | H23 | 0.2° | 0.1° |
C09 | C08 | C13 | C07 | 179.9° | 180.0° |
C09 | C08 | C13 | C12 | 180.0° | 179.8° |
C08 | C09 | C06 | C05 | 179.0° | 179.6° |
C08 | C09 | C06 | C01 | 2.7° | 0.2° |
C09 | C08 | C07 | C10 | 179.6° | 179.9° |
C09 | C08 | C07 | N01 | 0.1° | 0.1° |
C08 | C09 | N02 | H4 | 120.2° | 40.4° |
C09 | C08 | C13 | H14 | 0.0° | 0.1° |
C06 | C09 | C08 | C13 | 178.5° | 179.9° |
C09 | C06 | C05 | C01 | 176.4° | 179.8° |
C09 | C06 | C05 | C04 | 169.0° | 162.7° |
C06 | C09 | C08 | C07 | 1.5° | 0.0° |
C09 | C06 | C01 | N01 | 9.1° | 0.2° |
C09 | C06 | C01 | C02 | 171.2° | 179.6° |
C06 | C09 | N02 | H4 | 55.5° | 139.6° |
C09 | C06 | C05 | H10 | 47.6° | 42.5° |
C09 | C06 | C05 | H11 | 69.5° | 77.0° |
C08 | C13 | C12 | H14 | 180.0° | 180.0° |
C08 | C13 | C12 | C11 | 0.4° | 0.1° |
C13 | C08 | C07 | C10 | 0.5° | 0.1° |
C13 | C08 | C07 | N01 | 180.0° | 179.9° |
C12 | C13 | C08 | C07 | 0.1° | 0.1° |
C13 | C12 | C11 | C10 | 0.4° | 0.0° |
C13 | C12 | C11 | H13 | 179.6° | 180.0° |
C06 | C05 | C04 | H10 | 121.4° | 120.3° |
C06 | C05 | C04 | H11 | 121.4° | 120.3° |
C06 | C05 | C04 | C03 | 36.2° | 51.0° |
C05 | C06 | C01 | N01 | 174.4° | 179.6° |
C05 | C06 | C01 | C02 | 12.2° | 0.6° |
C06 | C05 | C04 | H8 | 84.3° | 68.8° |
C06 | C05 | C04 | H9 | 156.7° | 170.6° |
C06 | C05 | H10 | H11 | 115.4° | 119.4° |
C04 | C05 | C06 | C01 | 14.6° | 17.5° |
C05 | C04 | C03 | H8 | 120.5° | 119.8° |
C05 | C04 | C03 | H9 | 120.6° | 119.7° |
C05 | C04 | C03 | C02 | 53.0° | 70.2° |
C05 | C04 | C03 | H6 | 173.1° | 170.1° |
C05 | C04 | C03 | H7 | 67.0° | 49.5° |
C05 | C04 | H8 | H9 | 118.4° | 120.6° |
C04 | C05 | H10 | H11 | 115.4° | 119.5° |
C08 | C07 | C10 | N01 | 179.5° | 180.0° |
C08 | C07 | C10 | C11 | 0.5° | 0.0° |
C08 | C07 | N01 | C01 | 6.1° | 0.2° |
C08 | C07 | C10 | H12 | 179.5° | 179.9° |
C07 | C08 | C13 | H14 | 179.9° | 179.9° |
C12 | C11 | C10 | C07 | 0.1° | 0.0° |
C12 | C11 | C10 | H13 | 180.0° | 179.9° |
C12 | C11 | C10 | H12 | 179.9° | 179.9° |
C11 | C12 | C13 | H14 | 179.6° | 179.9° |
C06 | C01 | N01 | C07 | 10.5° | 0.0° |
C06 | C01 | N01 | C02 | 162.7° | 179.8° |
C06 | C01 | C02 | C03 | 31.6° | 18.0° |
C06 | C01 | C02 | H2 | 152.5° | 102.3° |
C06 | C01 | C02 | H3 | 89.2° | 138.3° |
C01 | C06 | C05 | H10 | 136.0° | 137.7° |
C01 | C06 | C05 | H11 | 106.9° | 102.9° |
C04 | C03 | C02 | C01 | 51.7° | 51.6° |
C04 | C03 | C02 | H6 | 120.1° | 119.7° |
C04 | C03 | C02 | H7 | 120.1° | 119.8° |
C04 | C03 | C02 | H2 | 172.5° | 68.7° |
C04 | C03 | C02 | H3 | 69.2° | 171.9° |
C04 | C03 | H6 | H7 | 119.8° | 120.6° |
C03 | C04 | H8 | H9 | 118.4° | 120.5° |
C03 | C04 | C05 | H10 | 157.6° | 171.2° |
C03 | C04 | C05 | H11 | 85.3° | 69.3° |
N03 | C18 | C19 | C20 | 0.2° | 0.1° |
C18 | N03 | C22 | C23 | 179.7° | 180.0° |
C18 | N03 | C22 | C21 | 0.3° | 0.1° |
N03 | C18 | C17 | H21 | 115.5° | 175.0° |
N03 | C18 | C17 | H22 | 126.1° | 65.0° |
N03 | C18 | C19 | H23 | 179.8° | 180.0° |
C19 | C18 | N03 | C22 | 0.3° | 0.1° |
C18 | C19 | C20 | H23 | 180.0° | 179.9° |
C18 | C19 | C20 | C21 | 0.1° | 0.1° |
C19 | C18 | C17 | H21 | 64.5° | 5.0° |
C19 | C18 | C17 | H22 | 53.9° | 114.9° |
C18 | C19 | C20 | H24 | 179.9° | 179.9° |
N03 | C22 | C23 | C21 | 179.3° | 180.0° |
N03 | C22 | C23 | N04 | 170.2° | 0.0° |
N03 | C22 | C21 | C20 | 0.3° | 0.1° |
N03 | C22 | C21 | O02 | 179.7° | 179.9° |
N03 | C22 | C23 | H25 | 9.8° | 180.0° |
C07 | C10 | C11 | H12 | 180.0° | 179.9° |
C10 | C07 | N01 | C01 | 174.4° | 179.9° |
C07 | C10 | C11 | H13 | 179.9° | 179.9° |
N01 | C07 | C10 | C11 | 180.0° | 179.9° |
C07 | N01 | C01 | C02 | 173.2° | 179.7° |
N01 | C07 | C10 | H12 | 0.0° | 0.1° |
N01 | C01 | C02 | C03 | 165.2° | 162.2° |
N01 | C01 | C02 | H2 | 44.4° | 77.5° |
N01 | C01 | C02 | H3 | 73.9° | 41.9° |
C01 | C02 | C03 | H2 | 120.8° | 120.3° |
C01 | C02 | C03 | H3 | 120.8° | 120.3° |
C01 | C02 | H2 | H3 | 117.4° | 119.4° |
C01 | C02 | C03 | H6 | 171.7° | 171.3° |
C01 | C02 | C03 | H7 | 68.4° | 68.2° |
C03 | C02 | H2 | H3 | 117.4° | 119.4° |
C02 | C03 | H6 | H7 | 119.8° | 120.5° |
C02 | C03 | C04 | H8 | 67.5° | 49.6° |
C02 | C03 | C04 | H9 | 173.6° | 170.1° |
C19 | C20 | C21 | C22 | 0.1° | 0.1° |
C19 | C20 | C21 | H24 | 180.0° | 180.0° |
C19 | C20 | C21 | O02 | 179.8° | 179.9° |
C22 | C23 | N04 | H25 | 180.0° | 180.0° |
C23 | C22 | C21 | C20 | 179.5° | 180.0° |
C22 | C23 | N04 | O01 | 2.1° | 0.0° |
C23 | C22 | C21 | O02 | 0.4° | 0.1° |
C21 | C22 | C23 | N04 | 9.1° | 179.9° |
C22 | C21 | C20 | O02 | 180.0° | 179.9° |
C22 | C21 | O02 | H5 | 180.0° | 90.1° |
C22 | C21 | C20 | H24 | 179.9° | 179.9° |
C21 | C22 | C23 | H25 | 170.9° | 0.0° |
C23 | N04 | O01 | H1 | 180.0° | 180.0° |
C20 | C21 | O02 | H5 | 0.0° | 90.1° |
C21 | C20 | C19 | H23 | 179.9° | 180.0° |
O01 | N04 | C23 | H25 | 177.8° | 180.0° |
O02 | C21 | C20 | H24 | 0.2° | 0.1° |
H2 | C02 | C03 | H6 | 67.4° | 51.0° |
H2 | C02 | C03 | H7 | 52.5° | 171.5° |
H3 | C02 | C03 | H6 | 50.9° | 68.4° |
H3 | C02 | C03 | H7 | 170.8° | 52.1° |
H4 | N02 | C14 | H15 | 96.3° | 68.3° |
H4 | N02 | C14 | H16 | 21.7° | 171.8° |
H6 | C03 | C04 | H8 | 52.6° | 70.1° |
H6 | C03 | C04 | H9 | 66.4° | 50.4° |
H7 | C03 | C04 | H8 | 172.5° | 169.3° |
H7 | C03 | C04 | H9 | 53.5° | 70.2° |
H8 | C04 | C05 | H10 | 37.1° | 51.5° |
H8 | C04 | C05 | H11 | 154.2° | 170.9° |
H9 | C04 | C05 | H10 | 81.8° | 69.1° |
H9 | C04 | C05 | H11 | 35.3° | 50.3° |
H12 | C10 | C11 | H13 | 0.1° | 0.0° |
H15 | C14 | C15 | H17 | 125.3° | 179.9° |
H15 | C14 | C15 | H18 | 115.8° | 60.0° |
H16 | C14 | C15 | H17 | 116.8° | 60.0° |
H16 | C14 | C15 | H18 | 2.1° | 180.0° |
H17 | C15 | C16 | H19 | 12.3° | 180.0° |
H17 | C15 | C16 | H20 | 130.7° | 60.0° |
H18 | C15 | C16 | H19 | 106.6° | 60.0° |
H18 | C15 | C16 | H20 | 11.8° | 180.0° |
H19 | C16 | C17 | H21 | 90.3° | 180.0° |
H19 | C16 | C17 | H22 | 151.3° | 60.0° |
H20 | C16 | C17 | H21 | 28.0° | 60.0° |
H20 | C16 | C17 | H22 | 90.3° | 179.9° |
H23 | C19 | C20 | H24 | 0.1° | 0.0° |