UWK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | O11 | sing | 1.43Å | 1.41Å | |
C14 | C13 | sing | 1.53Å | 1.46Å | |
C14 | C15 | sing | 1.53Å | 1.53Å | |
O11 | C10 | sing | 1.43Å | 1.41Å | |
C13 | C10 | sing | 1.53Å | 1.46Å | |
C10 | C09 | sing | 1.53Å | 1.53Å | |
C15 | N08 | sing | 1.47Å | 1.52Å | |
N08 | C09 | sing | 1.47Å | 1.52Å | |
N08 | S06 | sing | 1.66Å | 1.68Å | |
O16 | S06 | doub | 1.42Å | 1.46Å | |
S06 | O07 | doub | 1.42Å | 1.47Å | |
S06 | C05 | sing | 1.76Å | 1.81Å | |
C05 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
C18 | C02 | doub | 1.40Å | 1.38Å | Aromatic |
C03 | C02 | sing | 1.40Å | 1.38Å | Aromatic |
C02 | C01 | sing | 1.47Å | 1.52Å | |
C01 | H1 | sing | 1.08Å | 1.08Å | |
C03 | H4 | sing | 1.08Å | 1.08Å | |
C04 | H5 | sing | 1.08Å | 1.08Å | |
C09 | H6 | sing | 1.09Å | 1.10Å | |
C09 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
C12 | H11 | sing | 1.09Å | 1.10Å | |
C13 | H12 | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H16 | sing | 1.09Å | 1.10Å | |
C15 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H18 | sing | 1.08Å | 1.08Å | |
C18 | H19 | sing | 1.08Å | 1.08Å | |
C01 | O1 | doub | 1.21Å | 1.42Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | O11 | C10 | 115.6° | 114.0° |
O11 | C12 | H9 | 109.5° | 109.5° |
O11 | C12 | H10 | 109.5° | 109.5° |
O11 | C12 | H11 | 109.5° | 109.5° |
C13 | C14 | C15 | 110.0° | 109.3° |
C14 | C13 | C10 | 112.4° | 109.5° |
C14 | C13 | H12 | 108.7° | 109.5° |
C14 | C13 | H13 | 108.7° | 109.4° |
C13 | C14 | H14 | 109.3° | 109.5° |
C13 | C14 | H15 | 109.3° | 109.6° |
C14 | C15 | N08 | 109.4° | 108.9° |
C15 | C14 | H14 | 109.3° | 109.4° |
C15 | C14 | H15 | 109.3° | 109.5° |
C14 | C15 | H16 | 109.5° | 109.6° |
C14 | C15 | H17 | 109.5° | 109.5° |
O11 | C10 | C13 | 109.3° | 109.5° |
O11 | C10 | C09 | 110.1° | 109.5° |
O11 | C10 | H8 | 109.3° | 109.5° |
C13 | C10 | C09 | 111.7° | 109.3° |
C13 | C10 | H8 | 108.7° | 109.5° |
C10 | C13 | H12 | 108.7° | 109.5° |
C10 | C13 | H13 | 108.7° | 109.5° |
C10 | C09 | N08 | 112.4° | 108.9° |
C10 | C09 | H6 | 108.7° | 109.6° |
C10 | C09 | H7 | 108.8° | 109.6° |
C09 | C10 | H8 | 107.7° | 109.5° |
C15 | N08 | C09 | 111.3° | 118.7° |
C15 | N08 | S06 | 125.9° | 120.7° |
N08 | C15 | H16 | 109.5° | 109.5° |
N08 | C15 | H17 | 109.5° | 109.6° |
C09 | N08 | S06 | 120.1° | 120.6° |
N08 | C09 | H6 | 108.8° | 109.6° |
N08 | C09 | H7 | 108.7° | 109.6° |
N08 | S06 | O16 | 122.0° | 106.4° |
N08 | S06 | O07 | 106.5° | 106.4° |
N08 | S06 | C05 | 99.3° | 107.2° |
O16 | S06 | O07 | 110.9° | 123.2° |
O16 | S06 | C05 | 109.9° | 106.4° |
O07 | S06 | C05 | 106.8° | 106.4° |
S06 | C05 | C17 | 116.6° | 119.8° |
S06 | C05 | C04 | 120.8° | 119.9° |
C17 | C05 | C04 | 122.6° | 120.3° |
C05 | C17 | C18 | 119.0° | 120.2° |
C05 | C17 | H18 | 120.5° | 119.9° |
C05 | C04 | C03 | 118.5° | 120.2° |
C05 | C04 | H5 | 120.8° | 119.9° |
C17 | C18 | C02 | 119.0° | 119.8° |
C18 | C17 | H18 | 120.5° | 119.9° |
C17 | C18 | H19 | 120.5° | 120.1° |
C04 | C03 | C02 | 119.0° | 119.8° |
C04 | C03 | H4 | 120.5° | 120.1° |
C03 | C04 | H5 | 120.7° | 119.9° |
C18 | C02 | C03 | 121.8° | 119.6° |
C18 | C02 | C01 | 114.7° | 120.2° |
C02 | C18 | H19 | 120.5° | 120.1° |
C03 | C02 | C01 | 123.4° | 120.2° |
C02 | C03 | H4 | 120.5° | 120.1° |
C02 | C01 | H1 | 123.6° | 120.0° |
C02 | C01 | O1 | 112.8° | 120.0° |
H1 | C01 | O1 | 123.6° | 120.0° |
H6 | C09 | H7 | 109.5° | 109.6° |
H9 | C12 | H10 | 109.5° | 109.4° |
H9 | C12 | H11 | 109.5° | 109.5° |
H10 | C12 | H11 | 109.5° | 109.4° |
H12 | C13 | H13 | 109.5° | 109.5° |
H14 | C14 | H15 | 109.5° | 109.6° |
H16 | C15 | H17 | 109.5° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | O11 | C10 | C13 | 131.5° | 90.2° |
C12 | O11 | C10 | C09 | 105.5° | 150.0° |
C12 | O11 | C10 | H8 | 12.7° | 29.9° |
O11 | C12 | H9 | H10 | 120.0° | 120.0° |
O11 | C12 | H9 | H11 | 120.0° | 120.0° |
O11 | C12 | H10 | H11 | 120.0° | 120.0° |
C13 | C14 | C15 | H14 | 120.1° | 119.9° |
C13 | C14 | C15 | H15 | 120.1° | 120.0° |
C14 | C13 | C10 | O11 | 65.8° | 178.6° |
C14 | C13 | C10 | H12 | 120.4° | 120.0° |
C14 | C13 | C10 | H13 | 120.4° | 120.0° |
C14 | C13 | C10 | C09 | 56.2° | 61.4° |
C13 | C14 | C15 | N08 | 60.1° | 54.6° |
C14 | C13 | C10 | H8 | 175.0° | 58.6° |
C14 | C13 | H12 | H13 | 118.7° | 120.0° |
C13 | C14 | H14 | H15 | 119.8° | 120.2° |
C13 | C14 | C15 | H16 | 179.9° | 65.1° |
C13 | C14 | C15 | H17 | 59.9° | 174.4° |
C15 | C14 | C13 | C10 | 62.0° | 61.4° |
C14 | C15 | N08 | H16 | 120.0° | 119.8° |
C14 | C15 | N08 | H17 | 120.0° | 119.8° |
C14 | C15 | N08 | C09 | 54.1° | 53.4° |
C14 | C15 | N08 | S06 | 144.5° | 126.4° |
C15 | C14 | C13 | H12 | 58.5° | 58.6° |
C15 | C14 | C13 | H13 | 177.6° | 178.6° |
C15 | C14 | H14 | H15 | 119.7° | 120.1° |
C14 | C15 | H16 | H17 | 120.1° | 120.3° |
O11 | C10 | C13 | C09 | 122.1° | 120.0° |
O11 | C10 | C13 | H8 | 119.2° | 120.0° |
O11 | C10 | C09 | H8 | 119.1° | 120.1° |
O11 | C10 | C09 | N08 | 72.1° | 174.5° |
O11 | C10 | C09 | H6 | 167.5° | 65.6° |
O11 | C10 | C09 | H7 | 48.3° | 54.7° |
C10 | O11 | C12 | H9 | 180.0° | 60.0° |
C10 | O11 | C12 | H10 | 60.0° | 60.0° |
C10 | O11 | C12 | H11 | 60.0° | 180.0° |
O11 | C10 | C13 | H12 | 173.7° | 61.3° |
O11 | C10 | C13 | H13 | 54.6° | 58.7° |
C13 | C10 | C09 | H8 | 119.3° | 120.0° |
C13 | C10 | C09 | N08 | 49.5° | 54.6° |
C13 | C10 | C09 | H6 | 70.9° | 174.4° |
C13 | C10 | C09 | H7 | 170.0° | 65.3° |
C10 | C13 | H12 | H13 | 118.7° | 120.0° |
C10 | C13 | C14 | H14 | 58.1° | 178.7° |
C10 | C13 | C14 | H15 | 177.9° | 58.6° |
C10 | C09 | N08 | C15 | 49.4° | 53.4° |
C10 | C09 | N08 | H6 | 120.4° | 119.8° |
C10 | C09 | N08 | H7 | 120.4° | 119.8° |
C10 | C09 | N08 | S06 | 148.0° | 126.4° |
C10 | C09 | H6 | H7 | 118.7° | 120.3° |
C09 | C10 | C13 | H12 | 64.2° | 58.7° |
C09 | C10 | C13 | H13 | 176.7° | 178.6° |
C15 | N08 | C09 | S06 | 162.6° | 179.8° |
C15 | N08 | S06 | O16 | 38.7° | 156.4° |
C15 | N08 | S06 | O07 | 167.4° | 23.5° |
C15 | N08 | S06 | C05 | 81.9° | 90.0° |
C15 | N08 | C09 | H6 | 71.0° | 173.2° |
C15 | N08 | C09 | H7 | 169.8° | 66.5° |
N08 | C15 | C14 | H14 | 60.0° | 174.5° |
N08 | C15 | C14 | H15 | 179.8° | 65.4° |
N08 | C15 | H16 | H17 | 120.0° | 120.3° |
C09 | N08 | S06 | O16 | 161.4° | 23.8° |
C09 | N08 | S06 | O07 | 32.7° | 156.7° |
C09 | N08 | S06 | C05 | 78.0° | 89.8° |
N08 | C09 | H6 | H7 | 118.7° | 120.3° |
N08 | C09 | C10 | H8 | 168.8° | 65.4° |
C09 | N08 | C15 | H16 | 174.1° | 66.4° |
C09 | N08 | C15 | H17 | 65.9° | 173.2° |
N08 | S06 | O16 | O07 | 126.7° | 122.9° |
N08 | S06 | O16 | C05 | 115.4° | 114.1° |
N08 | S06 | O07 | C05 | 105.4° | 114.1° |
N08 | S06 | C05 | C17 | 77.1° | 90.0° |
N08 | S06 | C05 | C04 | 100.3° | 89.7° |
S06 | N08 | C09 | H6 | 91.6° | 6.6° |
S06 | N08 | C09 | H7 | 27.6° | 113.8° |
S06 | N08 | C15 | H16 | 24.5° | 113.8° |
S06 | N08 | C15 | H17 | 95.5° | 6.6° |
O16 | S06 | O07 | C05 | 119.7° | 123.0° |
O16 | S06 | C05 | C17 | 52.0° | 23.6° |
O16 | S06 | C05 | C04 | 130.6° | 156.7° |
O07 | S06 | C05 | C17 | 172.4° | 156.5° |
O07 | S06 | C05 | C04 | 10.2° | 23.8° |
S06 | C05 | C17 | C04 | 177.3° | 179.7° |
S06 | C05 | C17 | C18 | 178.7° | 180.0° |
S06 | C05 | C04 | C03 | 179.2° | 179.7° |
S06 | C05 | C04 | H5 | 0.8° | 0.2° |
S06 | C05 | C17 | H18 | 1.3° | 0.3° |
C05 | C17 | C18 | H18 | 180.0° | 179.7° |
C17 | C05 | C04 | C03 | 2.0° | 0.0° |
C05 | C17 | C18 | C02 | 1.0° | 0.5° |
C17 | C05 | C04 | H5 | 178.0° | 179.9° |
C05 | C17 | C18 | H19 | 179.0° | 179.9° |
C04 | C05 | C17 | C18 | 1.4° | 0.3° |
C05 | C04 | C03 | H5 | 180.0° | 179.9° |
C05 | C04 | C03 | C02 | 0.3° | 0.0° |
C05 | C04 | C03 | H4 | 179.8° | 180.0° |
C04 | C05 | C17 | H18 | 178.6° | 180.0° |
C17 | C18 | C02 | H19 | 180.0° | 179.5° |
C17 | C18 | C02 | C03 | 2.7° | 0.5° |
C17 | C18 | C02 | C01 | 179.9° | 179.8° |
C04 | C03 | C02 | C18 | 2.0° | 0.2° |
C04 | C03 | C02 | H4 | 180.0° | 180.0° |
C04 | C03 | C02 | C01 | 179.3° | 179.9° |
C18 | C02 | C03 | C01 | 177.2° | 179.7° |
C18 | C02 | C01 | H1 | 11.3° | 0.3° |
C18 | C02 | C03 | H4 | 177.9° | 179.8° |
C02 | C18 | C17 | H18 | 179.1° | 179.7° |
C18 | C02 | C01 | O1 | 168.7° | 179.5° |
C03 | C02 | C01 | H1 | 166.2° | 180.0° |
C02 | C03 | C04 | H5 | 179.7° | 180.0° |
C03 | C02 | C18 | H19 | 177.3° | 179.9° |
C03 | C02 | C01 | O1 | 13.9° | 0.2° |
C02 | C01 | H1 | O1 | 180.0° | 179.8° |
C01 | C02 | C03 | H4 | 0.7° | 0.1° |
C01 | C02 | C18 | H19 | 0.2° | 0.2° |
H4 | C03 | C04 | H5 | 0.2° | 0.0° |
H6 | C09 | C10 | H8 | 48.4° | 54.4° |
H7 | C09 | C10 | H8 | 70.7° | 174.7° |
H8 | C10 | C13 | H12 | 54.5° | 178.7° |
H8 | C10 | C13 | H13 | 64.6° | 61.4° |
H9 | C12 | H10 | H11 | 120.0° | 120.0° |
H12 | C13 | C14 | H14 | 178.6° | 61.2° |
H12 | C13 | C14 | H15 | 61.6° | 178.6° |
H13 | C13 | C14 | H14 | 62.3° | 58.7° |
H13 | C13 | C14 | H15 | 57.5° | 61.4° |
H14 | C14 | C15 | H16 | 60.0° | 54.8° |
H14 | C14 | C15 | H17 | 180.0° | 65.7° |
H15 | C14 | C15 | H16 | 59.8° | 174.9° |
H15 | C14 | C15 | H17 | 60.2° | 54.4° |
H18 | C17 | C18 | H19 | 1.0° | 0.2° |