UVK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C18 | C15 | sing | 1.47Å | 1.52Å | |
C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
C04 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
C03 | C02 | sing | 1.38Å | 1.41Å | Aromatic |
O06 | C05 | sing | 1.36Å | 1.47Å | |
O06 | C07 | sing | 1.43Å | 1.43Å | |
C17 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | S10 | sing | 1.76Å | 1.80Å | |
C05 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
C07 | C08 | sing | 1.54Å | 1.52Å | |
C02 | F01 | sing | 1.35Å | 1.34Å | |
C02 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
C21 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
C21 | N09 | sing | 1.40Å | 1.44Å | |
S10 | N09 | sing | 1.66Å | 1.72Å | |
S10 | O11 | doub | 1.42Å | 1.46Å | |
S10 | O20 | doub | 1.42Å | 1.47Å | |
N09 | C08 | sing | 1.47Å | 1.39Å | |
C03 | H1 | sing | 1.08Å | 1.08Å | |
C04 | H2 | sing | 1.08Å | 1.08Å | |
C07 | H3 | sing | 1.09Å | 1.10Å | |
C07 | H4 | sing | 1.09Å | 1.10Å | |
C08 | H5 | sing | 1.09Å | 1.10Å | |
C08 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.08Å | 1.08Å | |
C14 | H8 | sing | 1.08Å | 1.08Å | |
C16 | H9 | sing | 1.08Å | 1.08Å | |
C17 | H10 | sing | 1.08Å | 1.08Å | |
C18 | H11 | sing | 1.08Å | 1.08Å | |
C22 | H14 | sing | 1.08Å | 1.08Å | |
C18 | O1 | doub | 1.21Å | 1.43Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | C15 | C14 | 123.6° | 120.2° |
C18 | C15 | C16 | 115.1° | 120.2° |
C15 | C18 | H11 | 120.7° | 120.0° |
C15 | C18 | O1 | 118.7° | 120.0° |
C14 | C15 | C16 | 121.3° | 119.6° |
C15 | C14 | C13 | 120.4° | 119.8° |
C15 | C14 | H8 | 119.8° | 120.1° |
C15 | C16 | C17 | 118.7° | 119.8° |
C15 | C16 | H9 | 120.7° | 120.1° |
C14 | C13 | C12 | 117.4° | 120.2° |
C14 | C13 | H7 | 121.3° | 119.9° |
C13 | C14 | H8 | 119.8° | 120.1° |
C16 | C17 | C12 | 120.1° | 120.2° |
C17 | C16 | H9 | 120.7° | 120.1° |
C16 | C17 | H10 | 120.0° | 119.9° |
C13 | C12 | C17 | 122.2° | 120.3° |
C13 | C12 | S10 | 121.9° | 119.9° |
C12 | C13 | H7 | 121.3° | 119.9° |
C03 | C04 | C05 | 118.6° | 120.1° |
C04 | C03 | C02 | 119.1° | 120.3° |
C04 | C03 | H1 | 120.5° | 119.9° |
C03 | C04 | H2 | 120.7° | 120.0° |
C04 | C05 | O06 | 115.7° | 119.6° |
C04 | C05 | C21 | 122.7° | 119.6° |
C05 | C04 | H2 | 120.7° | 120.0° |
C03 | C02 | F01 | 116.9° | 120.0° |
C03 | C02 | C22 | 123.2° | 120.0° |
C02 | C03 | H1 | 120.5° | 119.9° |
C05 | O06 | C07 | 112.5° | 117.7° |
O06 | C05 | C21 | 121.6° | 120.8° |
O06 | C07 | C08 | 112.6° | 108.8° |
O06 | C07 | H3 | 108.7° | 109.6° |
O06 | C07 | H4 | 108.7° | 109.7° |
C17 | C12 | S10 | 115.9° | 119.8° |
C12 | C17 | H10 | 120.0° | 119.9° |
C12 | S10 | N09 | 100.5° | 107.2° |
C12 | S10 | O11 | 110.7° | 106.4° |
C12 | S10 | O20 | 112.1° | 106.4° |
C05 | C21 | C22 | 118.7° | 120.2° |
C05 | C21 | N09 | 120.5° | 119.7° |
C07 | C08 | N09 | 111.7° | 107.6° |
C08 | C07 | H3 | 108.7° | 109.6° |
C08 | C07 | H4 | 108.7° | 109.6° |
C07 | C08 | H5 | 108.9° | 109.8° |
C07 | C08 | H6 | 108.9° | 109.8° |
F01 | C02 | C22 | 119.9° | 120.0° |
C02 | C22 | C21 | 117.8° | 119.8° |
C02 | C22 | H14 | 121.1° | 120.0° |
C22 | C21 | N09 | 120.7° | 120.1° |
C21 | C22 | H14 | 121.1° | 120.1° |
C21 | N09 | S10 | 124.2° | 121.1° |
C21 | N09 | C08 | 113.0° | 117.7° |
N09 | S10 | O11 | 116.4° | 106.4° |
N09 | S10 | O20 | 111.5° | 106.4° |
S10 | N09 | C08 | 117.9° | 121.1° |
O11 | S10 | O20 | 105.8° | 123.2° |
N09 | C08 | H5 | 108.9° | 109.8° |
N09 | C08 | H6 | 108.9° | 109.9° |
H3 | C07 | H4 | 109.5° | 109.6° |
H5 | C08 | H6 | 109.5° | 109.8° |
H11 | C18 | O1 | 120.6° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | C15 | C14 | C16 | 179.9° | 179.9° |
C18 | C15 | C14 | C13 | 179.3° | 180.0° |
C18 | C15 | C16 | C17 | 179.9° | 179.8° |
C18 | C15 | C14 | H8 | 0.7° | 0.0° |
C18 | C15 | C16 | H9 | 0.1° | 0.0° |
C15 | C18 | H11 | O1 | 180.0° | 179.9° |
C15 | C14 | C13 | H8 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.1° | 0.3° |
C15 | C14 | C13 | C12 | 1.3° | 0.0° |
C15 | C14 | C13 | H7 | 178.7° | 180.0° |
C14 | C15 | C16 | H9 | 180.0° | 179.9° |
C14 | C15 | C18 | H11 | 174.7° | 179.9° |
C14 | C15 | C18 | O1 | 5.4° | 0.0° |
C16 | C15 | C14 | C13 | 0.6° | 0.0° |
C15 | C16 | C17 | H9 | 180.0° | 179.8° |
C15 | C16 | C17 | C12 | 0.0° | 0.4° |
C16 | C15 | C14 | H8 | 179.4° | 180.0° |
C15 | C16 | C17 | H10 | 180.0° | 179.9° |
C16 | C15 | C18 | H11 | 5.5° | 0.0° |
C16 | C15 | C18 | O1 | 174.5° | 179.9° |
C14 | C13 | C12 | H7 | 180.0° | 180.0° |
C14 | C13 | C12 | C17 | 1.4° | 0.2° |
C14 | C13 | C12 | S10 | 178.5° | 180.0° |
C16 | C17 | C12 | C13 | 0.8° | 0.4° |
C16 | C17 | C12 | H10 | 180.0° | 179.6° |
C16 | C17 | C12 | S10 | 178.0° | 179.8° |
C13 | C12 | C17 | S10 | 177.2° | 179.8° |
C13 | C12 | S10 | N09 | 82.6° | 90.0° |
C13 | C12 | S10 | O11 | 41.0° | 156.5° |
C13 | C12 | S10 | O20 | 158.9° | 23.5° |
C12 | C13 | C14 | H8 | 178.7° | 180.0° |
C13 | C12 | C17 | H10 | 179.2° | 180.0° |
C03 | C04 | C05 | H2 | 180.0° | 179.9° |
C04 | C03 | C02 | H1 | 180.0° | 179.9° |
C03 | C04 | C05 | O06 | 179.5° | 179.6° |
C03 | C04 | C05 | C21 | 1.0° | 0.1° |
C04 | C03 | C02 | F01 | 179.8° | 179.9° |
C04 | C03 | C02 | C22 | 0.7° | 0.4° |
C05 | C04 | C03 | C02 | 0.5° | 0.0° |
C04 | C05 | O06 | C21 | 179.5° | 179.7° |
C04 | C05 | O06 | C07 | 170.2° | 159.8° |
C04 | C05 | C21 | C22 | 1.5° | 0.1° |
C04 | C05 | C21 | N09 | 178.8° | 179.6° |
C05 | C04 | C03 | H1 | 179.5° | 179.9° |
C03 | C02 | F01 | C22 | 179.1° | 179.7° |
C03 | C02 | C22 | C21 | 1.2° | 0.6° |
C02 | C03 | C04 | H2 | 179.5° | 179.9° |
C03 | C02 | C22 | H14 | 178.8° | 179.7° |
C05 | O06 | C07 | C08 | 39.1° | 49.4° |
O06 | C05 | C21 | C22 | 179.0° | 179.8° |
O06 | C05 | C21 | N09 | 1.7° | 0.7° |
O06 | C05 | C04 | H2 | 0.5° | 0.4° |
C05 | O06 | C07 | H3 | 81.4° | 70.3° |
C05 | O06 | C07 | H4 | 159.5° | 169.3° |
C07 | O06 | C05 | C21 | 9.3° | 20.5° |
O06 | C07 | C08 | H3 | 120.5° | 119.8° |
O06 | C07 | C08 | H4 | 120.5° | 120.0° |
O06 | C07 | C08 | N09 | 62.6° | 58.1° |
O06 | C07 | H3 | H4 | 118.6° | 120.4° |
O06 | C07 | C08 | H5 | 177.0° | 61.4° |
O06 | C07 | C08 | H6 | 57.7° | 177.8° |
C17 | C12 | S10 | N09 | 94.6° | 90.2° |
C17 | C12 | S10 | O11 | 141.7° | 23.3° |
C17 | C12 | S10 | O20 | 23.8° | 156.3° |
C17 | C12 | C13 | H7 | 178.6° | 179.8° |
C12 | C17 | C16 | H9 | 180.0° | 179.8° |
C12 | S10 | N09 | C21 | 83.4° | 90.0° |
C12 | S10 | N09 | O11 | 119.6° | 113.6° |
C12 | S10 | N09 | O20 | 118.9° | 113.5° |
C12 | S10 | O11 | O20 | 121.7° | 123.0° |
C12 | S10 | N09 | C08 | 70.1° | 90.0° |
S10 | C12 | C13 | H7 | 1.5° | 0.0° |
S10 | C12 | C17 | H10 | 2.0° | 0.2° |
C05 | C21 | C22 | C02 | 1.6° | 0.5° |
C05 | C21 | C22 | N09 | 177.3° | 179.4° |
C05 | C21 | N09 | S10 | 134.7° | 166.0° |
C05 | C21 | N09 | C08 | 19.9° | 14.0° |
C21 | C05 | C04 | H2 | 179.1° | 179.9° |
C05 | C21 | C22 | H14 | 178.4° | 179.8° |
C07 | C08 | N09 | C21 | 50.1° | 42.1° |
C07 | C08 | N09 | S10 | 106.3° | 138.0° |
C07 | C08 | N09 | H5 | 120.3° | 119.5° |
C07 | C08 | N09 | H6 | 120.3° | 119.6° |
C08 | C07 | H3 | H4 | 118.6° | 120.3° |
C07 | C08 | H5 | H6 | 118.9° | 120.9° |
F01 | C02 | C22 | C21 | 179.7° | 179.6° |
F01 | C02 | C03 | H1 | 0.2° | 0.0° |
F01 | C02 | C22 | H14 | 0.3° | 0.0° |
C02 | C22 | C21 | H14 | 180.0° | 179.6° |
C02 | C22 | C21 | N09 | 178.9° | 179.9° |
C22 | C02 | C03 | H1 | 179.3° | 179.7° |
C22 | C21 | N09 | S10 | 48.0° | 13.4° |
C22 | C21 | N09 | C08 | 157.3° | 166.5° |
C21 | N09 | S10 | C08 | 153.5° | 179.9° |
C21 | N09 | S10 | O11 | 36.2° | 23.6° |
C21 | N09 | S10 | O20 | 157.6° | 156.5° |
C21 | N09 | C08 | H5 | 170.4° | 77.5° |
C21 | N09 | C08 | H6 | 70.2° | 161.7° |
N09 | C21 | C22 | H14 | 1.1° | 0.4° |
N09 | S10 | O11 | O20 | 124.4° | 122.9° |
S10 | N09 | C08 | H5 | 14.0° | 102.5° |
S10 | N09 | C08 | H6 | 133.4° | 18.4° |
O11 | S10 | N09 | C08 | 170.3° | 156.5° |
O20 | S10 | N09 | C08 | 48.8° | 23.6° |
N09 | C08 | C07 | H3 | 57.9° | 61.7° |
N09 | C08 | C07 | H4 | 176.9° | 178.1° |
N09 | C08 | H5 | H6 | 119.0° | 121.0° |
H1 | C03 | C04 | H2 | 0.5° | 0.0° |
H3 | C07 | C08 | H5 | 62.5° | 178.8° |
H3 | C07 | C08 | H6 | 178.2° | 58.0° |
H4 | C07 | C08 | H5 | 56.6° | 58.5° |
H4 | C07 | C08 | H6 | 62.7° | 62.3° |
H7 | C13 | C14 | H8 | 1.3° | 0.0° |
H9 | C16 | C17 | H10 | 0.0° | 0.1° |