KS0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O18 | C03 | doub | 1.21Å | 1.18Å | |
C01 | C02 | sing | 1.53Å | 1.52Å | |
C03 | C02 | sing | 1.51Å | 1.53Å | |
C03 | N04 | sing | 1.35Å | 1.44Å | |
C17 | N04 | sing | 1.47Å | 1.43Å | |
C17 | C16 | sing | 1.53Å | 1.53Å | |
N04 | C05 | sing | 1.47Å | 1.43Å | |
C16 | N07 | sing | 1.47Å | 1.41Å | |
C05 | C06 | sing | 1.53Å | 1.54Å | |
N07 | C06 | sing | 1.47Å | 1.41Å | |
N07 | C08 | sing | 1.47Å | 1.26Å | |
C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C08 | C09 | sing | 1.51Å | 1.54Å | |
C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | F15 | sing | 1.35Å | 1.36Å | |
C14 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.08Å | 1.08Å | |
C17 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C01 | H7 | sing | 1.09Å | 1.10Å | |
C02 | H8 | sing | 1.09Å | 1.10Å | |
C02 | H9 | sing | 1.09Å | 1.10Å | |
C05 | H10 | sing | 1.09Å | 1.10Å | |
C05 | H11 | sing | 1.09Å | 1.10Å | |
C06 | H12 | sing | 1.09Å | 1.10Å | |
C06 | H13 | sing | 1.09Å | 1.10Å | |
C08 | H15 | sing | 1.09Å | 1.10Å | |
C08 | H16 | sing | 1.09Å | 1.10Å | |
C11 | H17 | sing | 1.08Å | 1.08Å | |
C12 | H18 | sing | 1.08Å | 1.08Å | |
C16 | H19 | sing | 1.09Å | 1.10Å | |
C16 | H20 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O18 | C03 | C02 | 120.9° | 120.0° |
O18 | C03 | N04 | 117.9° | 120.0° |
C01 | C02 | C03 | 111.1° | 109.4° |
C02 | C01 | H5 | 109.5° | 109.5° |
C02 | C01 | H6 | 109.5° | 109.4° |
C02 | C01 | H7 | 109.4° | 109.5° |
C01 | C02 | H8 | 109.1° | 109.5° |
C01 | C02 | H9 | 109.1° | 109.5° |
C02 | C03 | N04 | 121.2° | 120.0° |
C03 | C02 | H8 | 109.1° | 109.5° |
C03 | C02 | H9 | 109.1° | 109.5° |
C03 | N04 | C17 | 121.8° | 120.9° |
C03 | N04 | C05 | 125.0° | 120.9° |
N04 | C17 | C16 | 110.1° | 108.5° |
C17 | N04 | C05 | 113.1° | 118.2° |
N04 | C17 | H3 | 109.3° | 109.6° |
N04 | C17 | H4 | 109.3° | 109.7° |
C17 | C16 | N07 | 112.3° | 109.3° |
C16 | C17 | H3 | 109.3° | 109.6° |
C16 | C17 | H4 | 109.4° | 109.6° |
C17 | C16 | H19 | 108.8° | 109.5° |
C17 | C16 | H20 | 108.8° | 109.5° |
N04 | C05 | C06 | 110.1° | 108.5° |
N04 | C05 | H10 | 109.3° | 109.6° |
N04 | C05 | H11 | 109.3° | 109.6° |
C16 | N07 | C06 | 121.5° | 111.2° |
C16 | N07 | C08 | 115.5° | 111.0° |
N07 | C16 | H19 | 108.7° | 109.5° |
N07 | C16 | H20 | 108.8° | 109.5° |
C05 | C06 | N07 | 112.9° | 109.4° |
C06 | C05 | H10 | 109.3° | 109.7° |
C06 | C05 | H11 | 109.3° | 109.7° |
C05 | C06 | H12 | 108.6° | 109.4° |
C05 | C06 | H13 | 108.6° | 109.5° |
C06 | N07 | C08 | 115.6° | 111.0° |
N07 | C06 | H12 | 108.6° | 109.5° |
N07 | C06 | H13 | 108.6° | 109.5° |
N07 | C08 | C09 | 117.5° | 109.5° |
N07 | C08 | H15 | 107.4° | 109.5° |
N07 | C08 | H16 | 107.5° | 109.5° |
C13 | C12 | C09 | 120.2° | 120.0° |
C12 | C13 | C14 | 120.7° | 120.0° |
C12 | C13 | H2 | 119.6° | 120.0° |
C13 | C12 | H18 | 119.9° | 120.0° |
C12 | C09 | C08 | 119.6° | 120.0° |
C12 | C09 | C10 | 118.8° | 120.0° |
C09 | C12 | H18 | 119.9° | 119.9° |
C13 | C14 | F15 | 118.8° | 120.0° |
C13 | C14 | C11 | 119.6° | 119.9° |
C14 | C13 | H2 | 119.7° | 120.0° |
C08 | C09 | C10 | 121.3° | 120.0° |
C09 | C08 | H15 | 107.4° | 109.5° |
C09 | C08 | H16 | 107.4° | 109.4° |
C09 | C10 | C11 | 120.7° | 120.0° |
C09 | C10 | H1 | 119.6° | 120.0° |
F15 | C14 | C11 | 121.5° | 120.0° |
C14 | C11 | C10 | 119.7° | 120.0° |
C14 | C11 | H17 | 120.1° | 120.0° |
C11 | C10 | H1 | 119.7° | 120.0° |
C10 | C11 | H17 | 120.2° | 120.0° |
H3 | C17 | H4 | 109.5° | 109.7° |
H5 | C01 | H6 | 109.5° | 109.5° |
H5 | C01 | H7 | 109.5° | 109.5° |
H6 | C01 | H7 | 109.4° | 109.5° |
H8 | C02 | H9 | 109.5° | 109.5° |
H10 | C05 | H11 | 109.5° | 109.8° |
H12 | C06 | H13 | 109.5° | 109.5° |
H15 | C08 | H16 | 109.5° | 109.4° |
H19 | C16 | H20 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O18 | C03 | C02 | C01 | 90.7° | 0.0° |
O18 | C03 | C02 | N04 | 179.8° | 180.0° |
O18 | C03 | N04 | C17 | 1.9° | 0.0° |
O18 | C03 | N04 | C05 | 177.8° | 180.0° |
O18 | C03 | C02 | H8 | 149.1° | 120.0° |
O18 | C03 | C02 | H9 | 29.6° | 119.9° |
C01 | C02 | C03 | H8 | 120.2° | 120.0° |
C01 | C02 | C03 | H9 | 120.2° | 120.0° |
C01 | C02 | C03 | N04 | 89.2° | 180.0° |
C02 | C01 | H5 | H6 | 120.0° | 119.9° |
C02 | C01 | H5 | H7 | 120.0° | 120.1° |
C02 | C01 | H6 | H7 | 119.9° | 120.0° |
C01 | C02 | H8 | H9 | 119.3° | 120.0° |
C02 | C03 | N04 | C17 | 178.2° | 180.0° |
C02 | C03 | N04 | C05 | 2.4° | 0.0° |
C03 | C02 | C01 | H5 | 180.0° | 60.0° |
C03 | C02 | C01 | H6 | 60.0° | 180.0° |
C03 | C02 | C01 | H7 | 60.0° | 60.0° |
C03 | C02 | H8 | H9 | 119.3° | 120.0° |
C03 | N04 | C17 | C05 | 176.3° | 180.0° |
C03 | N04 | C17 | C16 | 115.9° | 128.8° |
C03 | N04 | C05 | C06 | 117.0° | 128.8° |
C03 | N04 | C17 | H3 | 4.1° | 9.1° |
C03 | N04 | C17 | H4 | 123.9° | 111.5° |
N04 | C03 | C02 | H8 | 31.1° | 60.0° |
N04 | C03 | C02 | H9 | 150.6° | 60.0° |
C03 | N04 | C05 | H10 | 122.9° | 111.5° |
C03 | N04 | C05 | H11 | 3.0° | 9.1° |
N04 | C17 | C16 | H3 | 120.1° | 119.7° |
N04 | C17 | C16 | H4 | 120.1° | 119.7° |
N04 | C17 | C16 | N07 | 46.6° | 53.8° |
C17 | N04 | C05 | C06 | 59.1° | 51.2° |
N04 | C17 | H3 | H4 | 119.7° | 120.5° |
C17 | N04 | C05 | H10 | 61.0° | 68.5° |
C17 | N04 | C05 | H11 | 179.2° | 170.9° |
N04 | C17 | C16 | H19 | 73.8° | 66.1° |
N04 | C17 | C16 | H20 | 167.0° | 173.8° |
C16 | C17 | N04 | C05 | 60.3° | 51.2° |
C17 | C16 | N07 | H19 | 120.4° | 120.0° |
C17 | C16 | N07 | H20 | 120.4° | 120.0° |
C17 | C16 | N07 | C06 | 37.4° | 63.1° |
C17 | C16 | N07 | C08 | 174.1° | 172.8° |
C16 | C17 | H3 | H4 | 119.7° | 120.4° |
C17 | C16 | H19 | H20 | 118.7° | 120.1° |
N04 | C05 | C06 | H10 | 120.1° | 119.6° |
N04 | C05 | C06 | H11 | 120.1° | 119.7° |
N04 | C05 | C06 | N07 | 44.5° | 53.9° |
C05 | N04 | C17 | H3 | 179.6° | 170.9° |
C05 | N04 | C17 | H4 | 59.8° | 68.5° |
N04 | C05 | H10 | H11 | 119.7° | 120.5° |
N04 | C05 | C06 | H12 | 165.0° | 173.8° |
N04 | C05 | C06 | H13 | 76.0° | 66.2° |
C16 | N07 | C06 | C05 | 36.5° | 63.1° |
C16 | N07 | C06 | C08 | 148.4° | 124.1° |
C16 | N07 | C08 | C09 | 80.0° | 65.7° |
N07 | C16 | C17 | H3 | 166.7° | 173.6° |
N07 | C16 | C17 | H4 | 73.5° | 65.9° |
C16 | N07 | C06 | H12 | 157.0° | 177.0° |
C16 | N07 | C06 | H13 | 84.0° | 56.9° |
C16 | N07 | C08 | H15 | 41.1° | 174.3° |
C16 | N07 | C08 | H16 | 158.9° | 54.3° |
N07 | C16 | H19 | H20 | 118.7° | 120.0° |
C05 | C06 | N07 | H12 | 120.5° | 119.9° |
C05 | C06 | N07 | H13 | 120.5° | 120.0° |
C05 | C06 | N07 | C08 | 175.1° | 172.7° |
C06 | C05 | H10 | H11 | 119.7° | 120.6° |
C05 | C06 | H12 | H13 | 118.4° | 120.1° |
C06 | N07 | C08 | C09 | 70.4° | 170.0° |
N07 | C06 | C05 | H10 | 75.6° | 65.8° |
N07 | C06 | C05 | H11 | 164.6° | 173.6° |
N07 | C06 | H12 | H13 | 118.4° | 120.1° |
C06 | N07 | C08 | H15 | 168.5° | 50.0° |
C06 | N07 | C08 | H16 | 50.7° | 70.0° |
C06 | N07 | C16 | H19 | 83.0° | 56.8° |
C06 | N07 | C16 | H20 | 157.8° | 176.9° |
N07 | C08 | C09 | C12 | 94.3° | 90.0° |
N07 | C08 | C09 | H15 | 121.1° | 120.0° |
N07 | C08 | C09 | H16 | 121.2° | 120.0° |
N07 | C08 | C09 | C10 | 92.5° | 90.0° |
C08 | N07 | C06 | H12 | 54.6° | 52.9° |
C08 | N07 | C06 | H13 | 64.4° | 67.2° |
N07 | C08 | H15 | H16 | 116.4° | 120.1° |
C08 | N07 | C16 | H19 | 65.5° | 67.3° |
C08 | N07 | C16 | H20 | 53.7° | 52.8° |
C13 | C12 | C09 | H18 | 180.0° | 179.8° |
C12 | C13 | C14 | H2 | 180.0° | 180.0° |
C13 | C12 | C09 | C08 | 177.2° | 180.0° |
C13 | C12 | C09 | C10 | 3.8° | 0.0° |
C12 | C13 | C14 | F15 | 179.6° | 180.0° |
C12 | C13 | C14 | C11 | 4.8° | 0.5° |
C09 | C12 | C13 | C14 | 4.2° | 0.2° |
C12 | C09 | C08 | C10 | 173.2° | 179.9° |
C12 | C09 | C10 | C11 | 4.1° | 0.0° |
C12 | C09 | C10 | H1 | 175.9° | 179.7° |
C09 | C12 | C13 | H2 | 175.8° | 179.8° |
C12 | C09 | C08 | H15 | 26.9° | 150.0° |
C12 | C09 | C08 | H16 | 144.6° | 30.1° |
C13 | C14 | F15 | C11 | 175.6° | 179.5° |
C13 | C14 | C11 | C10 | 5.0° | 0.5° |
C13 | C14 | C11 | H17 | 175.0° | 179.5° |
C14 | C13 | C12 | H18 | 175.8° | 180.0° |
C08 | C09 | C10 | C11 | 177.4° | 180.0° |
C08 | C09 | C10 | H1 | 2.6° | 0.3° |
C09 | C08 | H15 | H16 | 116.3° | 119.9° |
C08 | C09 | C12 | H18 | 2.8° | 0.2° |
C09 | C10 | C11 | C14 | 4.8° | 0.3° |
C09 | C10 | C11 | H1 | 180.0° | 179.7° |
C10 | C09 | C08 | H15 | 146.3° | 30.1° |
C10 | C09 | C08 | H16 | 28.6° | 150.0° |
C09 | C10 | C11 | H17 | 175.2° | 179.7° |
C10 | C09 | C12 | H18 | 176.2° | 179.8° |
F15 | C14 | C11 | C10 | 179.4° | 180.0° |
F15 | C14 | C13 | H2 | 0.4° | 0.0° |
F15 | C14 | C11 | H17 | 0.6° | 0.0° |
C14 | C11 | C10 | H17 | 180.0° | 180.0° |
C14 | C11 | C10 | H1 | 175.2° | 180.0° |
C11 | C14 | C13 | H2 | 175.2° | 179.5° |
H1 | C10 | C11 | H17 | 4.8° | 0.0° |
H2 | C13 | C12 | H18 | 4.2° | 0.0° |
H3 | C17 | C16 | H19 | 46.2° | 53.6° |
H3 | C17 | C16 | H20 | 72.9° | 66.5° |
H4 | C17 | C16 | H19 | 166.1° | 174.2° |
H4 | C17 | C16 | H20 | 46.9° | 54.1° |
H5 | C01 | H6 | H7 | 120.0° | 120.0° |
H5 | C01 | C02 | H8 | 59.7° | 180.0° |
H5 | C01 | C02 | H9 | 59.8° | 60.0° |
H6 | C01 | C02 | H8 | 60.3° | 60.0° |
H6 | C01 | C02 | H9 | 179.8° | 60.0° |
H7 | C01 | C02 | H8 | 179.8° | 60.0° |
H7 | C01 | C02 | H9 | 60.3° | 180.0° |
H10 | C05 | C06 | H12 | 44.9° | 54.1° |
H10 | C05 | C06 | H13 | 163.9° | 174.2° |
H11 | C05 | C06 | H12 | 74.9° | 66.5° |
H11 | C05 | C06 | H13 | 44.1° | 53.5° |