KKW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL29 | C21 | sing | 1.74Å | 1.74Å | |
C21 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
C22 | C02 | sing | 1.38Å | 1.37Å | Aromatic |
C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
C03 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C01 | sing | 1.51Å | 1.52Å | |
C12 | C01 | sing | 1.55Å | 1.53Å | |
C12 | C16 | sing | 1.55Å | 1.55Å | |
C01 | C17 | sing | 1.54Å | 1.53Å | |
S28 | C15 | sing | 1.75Å | 1.71Å | Aromatic |
S28 | C13 | sing | 1.76Å | 1.72Å | Aromatic |
C15 | C14 | doub | 1.32Å | 1.36Å | Aromatic |
C07 | N24 | sing | 1.47Å | 1.46Å | |
C07 | C06 | sing | 1.53Å | 1.52Å | |
C17 | N23 | sing | 1.48Å | 1.47Å | |
N24 | C04 | sing | 1.47Å | 1.46Å | |
N24 | C18 | sing | 1.35Å | 1.34Å | |
C04 | C05 | sing | 1.53Å | 1.51Å | |
C16 | C18 | sing | 1.51Å | 1.53Å | |
C16 | N23 | sing | 1.49Å | 1.47Å | |
C14 | C11 | sing | 1.45Å | 1.43Å | Aromatic |
C18 | O27 | doub | 1.21Å | 1.23Å | |
C13 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
C13 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
N25 | C06 | sing | 1.47Å | 1.47Å | |
N25 | C05 | sing | 1.47Å | 1.47Å | |
N25 | C08 | sing | 1.39Å | 1.39Å | |
C08 | N26 | sing | 1.32Å | 1.36Å | Aromatic |
C11 | C10 | doub | 1.42Å | 1.41Å | Aromatic |
N26 | C09 | doub | 1.32Å | 1.34Å | Aromatic |
C10 | C09 | sing | 1.36Å | 1.38Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C12 | H2 | sing | 1.09Å | 1.10Å | |
C12 | H3 | sing | 1.09Å | 1.10Å | |
C14 | H4 | sing | 1.08Å | 1.08Å | |
C15 | H5 | sing | 1.08Å | 1.08Å | |
C16 | H6 | sing | 1.09Å | 1.10Å | |
C22 | H7 | sing | 1.08Å | 1.08Å | |
C01 | H8 | sing | 1.09Å | 1.10Å | |
C02 | H9 | sing | 1.08Å | 1.08Å | |
C03 | H10 | sing | 1.08Å | 1.08Å | |
C04 | H11 | sing | 1.09Å | 1.10Å | |
C04 | H12 | sing | 1.09Å | 1.10Å | |
C05 | H13 | sing | 1.09Å | 1.10Å | |
C05 | H14 | sing | 1.09Å | 1.10Å | |
C06 | H15 | sing | 1.09Å | 1.10Å | |
C06 | H16 | sing | 1.09Å | 1.10Å | |
C07 | H17 | sing | 1.09Å | 1.10Å | |
C07 | H18 | sing | 1.09Å | 1.10Å | |
C09 | H19 | sing | 1.08Å | 1.08Å | |
C17 | H20 | sing | 1.09Å | 1.10Å | |
C17 | H21 | sing | 1.09Å | 1.10Å | |
C20 | H22 | sing | 1.08Å | 1.08Å | |
N23 | H23 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL29 | C21 | C22 | 119.3° | 120.0° |
CL29 | C21 | C20 | 119.3° | 120.1° |
C22 | C21 | C20 | 121.4° | 120.0° |
C21 | C22 | C02 | 119.5° | 119.9° |
C21 | C22 | H7 | 120.3° | 120.0° |
C21 | C20 | C19 | 119.7° | 120.0° |
C21 | C20 | H22 | 120.1° | 120.0° |
C22 | C02 | C03 | 119.8° | 120.1° |
C02 | C22 | H7 | 120.2° | 120.0° |
C22 | C02 | H9 | 120.1° | 120.0° |
C20 | C19 | C03 | 118.1° | 120.0° |
C20 | C19 | C01 | 121.8° | 120.0° |
C19 | C20 | H22 | 120.1° | 120.0° |
C02 | C03 | C19 | 121.4° | 120.0° |
C03 | C02 | H9 | 120.1° | 119.9° |
C02 | C03 | H10 | 119.3° | 120.0° |
C03 | C19 | C01 | 120.1° | 120.0° |
C19 | C03 | H10 | 119.3° | 120.0° |
C19 | C01 | C12 | 116.7° | 110.3° |
C19 | C01 | C17 | 114.7° | 110.3° |
C19 | C01 | H8 | 107.6° | 110.3° |
C01 | C12 | C16 | 102.9° | 102.9° |
C12 | C01 | C17 | 102.3° | 105.1° |
C01 | C12 | H2 | 111.1° | 110.7° |
C01 | C12 | H3 | 111.1° | 110.8° |
C12 | C01 | H8 | 107.5° | 110.3° |
C12 | C16 | C18 | 108.8° | 110.6° |
C12 | C16 | N23 | 107.3° | 103.2° |
C16 | C12 | H2 | 111.1° | 110.6° |
C16 | C12 | H3 | 111.1° | 110.7° |
C12 | C16 | H6 | 109.3° | 110.7° |
C01 | C17 | N23 | 103.0° | 107.1° |
C17 | C01 | H8 | 107.5° | 110.4° |
C01 | C17 | H20 | 111.0° | 109.9° |
C01 | C17 | H21 | 111.0° | 109.9° |
C15 | S28 | C13 | 89.2° | 92.2° |
S28 | C15 | C14 | 115.0° | 111.3° |
S28 | C15 | H5 | 122.5° | 124.3° |
S28 | C13 | C08 | 125.3° | 131.3° |
S28 | C13 | C11 | 114.5° | 109.6° |
C15 | C14 | C11 | 112.7° | 114.8° |
C15 | C14 | H4 | 123.6° | 122.6° |
C14 | C15 | H5 | 122.5° | 124.3° |
N24 | C07 | C06 | 110.8° | 108.5° |
C07 | N24 | C04 | 113.8° | 118.2° |
C07 | N24 | C18 | 123.4° | 120.9° |
N24 | C07 | H17 | 109.1° | 109.6° |
N24 | C07 | H18 | 109.2° | 109.6° |
C07 | C06 | N25 | 111.3° | 109.3° |
C07 | C06 | H15 | 109.0° | 109.5° |
C07 | C06 | H16 | 109.0° | 109.4° |
C06 | C07 | H17 | 109.2° | 109.6° |
C06 | C07 | H18 | 109.1° | 109.6° |
C17 | N23 | C16 | 106.9° | 105.8° |
N23 | C17 | H20 | 111.1° | 109.9° |
N23 | C17 | H21 | 111.1° | 109.9° |
C17 | N23 | H23 | 110.1° | 111.0° |
C04 | N24 | C18 | 122.4° | 120.9° |
N24 | C04 | C05 | 109.4° | 108.5° |
N24 | C04 | H11 | 109.5° | 109.6° |
N24 | C04 | H12 | 109.5° | 109.8° |
N24 | C18 | C16 | 118.6° | 120.0° |
N24 | C18 | O27 | 121.7° | 120.0° |
C04 | C05 | N25 | 109.8° | 109.3° |
C05 | C04 | H11 | 109.5° | 109.7° |
C05 | C04 | H12 | 109.5° | 109.6° |
C04 | C05 | H13 | 109.4° | 109.5° |
C04 | C05 | H14 | 109.4° | 109.5° |
C18 | C16 | N23 | 111.4° | 110.7° |
C16 | C18 | O27 | 119.8° | 120.0° |
C18 | C16 | H6 | 109.6° | 110.6° |
N23 | C16 | H6 | 110.4° | 110.8° |
C16 | N23 | H23 | 110.1° | 111.0° |
C14 | C11 | C13 | 108.5° | 112.0° |
C14 | C11 | C10 | 133.7° | 130.4° |
C11 | C14 | H4 | 123.7° | 122.6° |
C08 | C13 | C11 | 120.2° | 119.0° |
C13 | C08 | N25 | 122.3° | 119.8° |
C13 | C08 | N26 | 120.7° | 120.4° |
C13 | C11 | C10 | 117.8° | 117.6° |
C06 | N25 | C05 | 109.8° | 111.3° |
C06 | N25 | C08 | 114.4° | 111.0° |
N25 | C06 | H15 | 109.0° | 109.5° |
N25 | C06 | H16 | 109.0° | 109.5° |
C05 | N25 | C08 | 116.1° | 111.0° |
N25 | C05 | H13 | 109.4° | 109.5° |
N25 | C05 | H14 | 109.4° | 109.5° |
N25 | C08 | N26 | 117.0° | 119.8° |
C08 | N26 | C09 | 119.0° | 121.9° |
C11 | C10 | C09 | 118.5° | 119.4° |
C11 | C10 | H1 | 120.7° | 120.3° |
N26 | C09 | C10 | 123.8° | 121.6° |
N26 | C09 | H19 | 118.1° | 119.2° |
C09 | C10 | H1 | 120.7° | 120.3° |
C10 | C09 | H19 | 118.1° | 119.2° |
H2 | C12 | H3 | 109.5° | 110.8° |
H11 | C04 | H12 | 109.5° | 109.6° |
H13 | C05 | H14 | 109.5° | 109.6° |
H15 | C06 | H16 | 109.5° | 109.5° |
H17 | C07 | H18 | 109.5° | 109.8° |
H20 | C17 | H21 | 109.5° | 110.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL29 | C21 | C22 | C20 | 180.0° | 179.7° |
CL29 | C21 | C22 | C02 | 179.9° | 180.0° |
CL29 | C21 | C20 | C19 | 179.9° | 179.7° |
CL29 | C21 | C22 | H7 | 0.1° | 0.3° |
CL29 | C21 | C20 | H22 | 0.1° | 0.4° |
C21 | C22 | C02 | H7 | 180.0° | 179.7° |
C22 | C21 | C20 | C19 | 0.1° | 0.0° |
C21 | C22 | C02 | C03 | 0.1° | 0.2° |
C21 | C22 | C02 | H9 | 179.9° | 180.0° |
C22 | C21 | C20 | H22 | 179.9° | 179.9° |
C20 | C21 | C22 | C02 | 0.1° | 0.3° |
C21 | C20 | C19 | H22 | 180.0° | 179.9° |
C21 | C20 | C19 | C03 | 0.0° | 0.2° |
C21 | C20 | C19 | C01 | 180.0° | 180.0° |
C20 | C21 | C22 | H7 | 179.9° | 180.0° |
C22 | C02 | C03 | H9 | 180.0° | 179.8° |
C22 | C02 | C03 | C19 | 0.0° | 0.0° |
C22 | C02 | C03 | H10 | 180.0° | 179.9° |
C20 | C19 | C03 | C02 | 0.0° | 0.3° |
C20 | C19 | C03 | C01 | 180.0° | 179.7° |
C20 | C19 | C01 | C12 | 20.2° | 59.7° |
C20 | C19 | C01 | C17 | 139.9° | 56.0° |
C20 | C19 | C01 | H8 | 100.6° | 178.2° |
C20 | C19 | C03 | H10 | 180.0° | 179.7° |
C02 | C03 | C19 | H10 | 180.0° | 180.0° |
C02 | C03 | C19 | C01 | 180.0° | 180.0° |
C03 | C02 | C22 | H7 | 179.9° | 180.0° |
C03 | C19 | C01 | C12 | 159.7° | 120.0° |
C03 | C19 | C01 | C17 | 40.0° | 124.3° |
C03 | C19 | C01 | H8 | 79.5° | 2.1° |
C19 | C03 | C02 | H9 | 180.0° | 179.8° |
C03 | C19 | C20 | H22 | 180.0° | 179.7° |
C19 | C01 | C12 | C17 | 126.1° | 118.9° |
C19 | C01 | C12 | H8 | 120.9° | 122.1° |
C19 | C01 | C12 | C16 | 159.0° | 140.9° |
C19 | C01 | C17 | H8 | 119.6° | 122.1° |
C19 | C01 | C17 | N23 | 169.7° | 117.7° |
C19 | C01 | C12 | H2 | 40.0° | 100.9° |
C19 | C01 | C12 | H3 | 82.1° | 22.5° |
C01 | C19 | C03 | H10 | 0.1° | 0.0° |
C19 | C01 | C17 | H20 | 71.3° | 122.9° |
C19 | C01 | C17 | H21 | 50.8° | 1.7° |
C01 | C19 | C20 | H22 | 0.0° | 0.1° |
C01 | C12 | C16 | H2 | 118.9° | 118.3° |
C01 | C12 | C16 | H3 | 119.0° | 118.4° |
C12 | C01 | C17 | H8 | 113.0° | 119.0° |
C12 | C01 | C17 | N23 | 42.3° | 1.2° |
C01 | C12 | C16 | C18 | 132.9° | 155.9° |
C01 | C12 | C16 | N23 | 12.3° | 37.5° |
C01 | C12 | H2 | H3 | 123.1° | 123.3° |
C01 | C12 | C16 | H6 | 107.5° | 81.1° |
C12 | C01 | C17 | H20 | 161.3° | 118.2° |
C12 | C01 | C17 | H21 | 76.6° | 120.6° |
C16 | C12 | C01 | C17 | 32.9° | 22.0° |
C12 | C16 | N23 | C17 | 14.3° | 39.2° |
C12 | C16 | C18 | N24 | 82.5° | 80.1° |
C12 | C16 | C18 | N23 | 118.0° | 113.8° |
C12 | C16 | C18 | H6 | 119.5° | 123.0° |
C12 | C16 | N23 | H6 | 119.1° | 118.5° |
C12 | C16 | C18 | O27 | 97.5° | 100.0° |
C16 | C12 | H2 | H3 | 123.0° | 123.2° |
C16 | C12 | C01 | H8 | 80.2° | 97.0° |
C12 | C16 | N23 | H23 | 105.3° | 159.7° |
C01 | C17 | N23 | H20 | 118.9° | 119.3° |
C01 | C17 | N23 | H21 | 118.9° | 119.4° |
C01 | C17 | N23 | C16 | 35.3° | 25.3° |
C17 | C01 | C12 | H2 | 86.0° | 140.3° |
C17 | C01 | C12 | H3 | 151.8° | 96.4° |
C01 | C17 | H20 | H21 | 123.0° | 121.1° |
C01 | C17 | N23 | H23 | 84.3° | 145.8° |
S28 | C15 | C14 | H5 | 180.0° | 180.0° |
S28 | C15 | C14 | C11 | 0.0° | 0.0° |
C15 | S28 | C13 | C08 | 180.0° | 180.0° |
C15 | S28 | C13 | C11 | 0.0° | 0.0° |
S28 | C15 | C14 | H4 | 180.0° | 180.0° |
C13 | S28 | C15 | C14 | 0.0° | 0.0° |
S28 | C13 | C11 | C14 | 0.0° | 0.0° |
S28 | C13 | C08 | C11 | 179.9° | 180.0° |
S28 | C13 | C08 | N25 | 0.1° | 0.0° |
S28 | C13 | C08 | N26 | 180.0° | 180.0° |
S28 | C13 | C11 | C10 | 180.0° | 180.0° |
C13 | S28 | C15 | H5 | 180.0° | 180.0° |
C15 | C14 | C11 | H4 | 180.0° | 180.0° |
C15 | C14 | C11 | C13 | 0.0° | 0.0° |
C15 | C14 | C11 | C10 | 180.0° | 180.0° |
N24 | C07 | C06 | H17 | 120.2° | 119.7° |
N24 | C07 | C06 | H18 | 120.2° | 119.7° |
C07 | N24 | C04 | C18 | 172.5° | 180.0° |
C07 | N24 | C04 | C05 | 55.3° | 51.2° |
C07 | N24 | C18 | C16 | 6.5° | 180.0° |
C07 | N24 | C18 | O27 | 173.5° | 0.1° |
N24 | C07 | C06 | N25 | 52.8° | 53.8° |
C07 | N24 | C04 | H11 | 175.3° | 68.5° |
C07 | N24 | C04 | H12 | 64.7° | 171.0° |
N24 | C07 | C06 | H15 | 173.0° | 173.8° |
N24 | C07 | C06 | H16 | 67.5° | 66.2° |
N24 | C07 | H17 | H18 | 119.4° | 120.5° |
C06 | C07 | N24 | C04 | 52.2° | 51.2° |
C06 | C07 | N24 | C18 | 135.3° | 128.8° |
C07 | C06 | N25 | H15 | 120.3° | 119.9° |
C07 | C06 | N25 | H16 | 120.3° | 119.9° |
C07 | C06 | N25 | C05 | 58.0° | 63.1° |
C07 | C06 | N25 | C08 | 169.4° | 172.7° |
C07 | C06 | H15 | H16 | 119.2° | 120.0° |
C06 | C07 | H17 | H18 | 119.4° | 120.5° |
C17 | N23 | C16 | C18 | 104.6° | 157.6° |
C17 | N23 | C16 | H23 | 119.6° | 120.5° |
C17 | N23 | C16 | H6 | 133.4° | 79.3° |
N23 | C17 | C01 | H8 | 70.7° | 120.2° |
N23 | C17 | H20 | H21 | 123.0° | 121.2° |
N24 | C04 | C05 | H11 | 120.0° | 119.7° |
N24 | C04 | C05 | H12 | 120.0° | 119.9° |
C04 | N24 | C18 | C16 | 178.3° | 0.0° |
C04 | N24 | C18 | O27 | 1.7° | 179.9° |
N24 | C04 | C05 | N25 | 58.9° | 53.9° |
N24 | C04 | H11 | H12 | 120.0° | 120.6° |
N24 | C04 | C05 | H13 | 61.2° | 66.1° |
N24 | C04 | C05 | H14 | 178.9° | 173.8° |
C04 | N24 | C07 | H17 | 68.0° | 170.9° |
C04 | N24 | C07 | H18 | 172.4° | 68.6° |
C18 | N24 | C04 | C05 | 132.2° | 128.8° |
N24 | C18 | C16 | O27 | 180.0° | 179.9° |
N24 | C18 | C16 | N23 | 159.5° | 166.2° |
N24 | C18 | C16 | H6 | 37.0° | 42.9° |
C18 | N24 | C04 | H11 | 12.2° | 111.5° |
C18 | N24 | C04 | H12 | 107.8° | 9.0° |
C18 | N24 | C07 | H17 | 104.5° | 9.1° |
C18 | N24 | C07 | H18 | 15.1° | 111.5° |
C04 | C05 | N25 | C06 | 61.0° | 63.1° |
C04 | C05 | N25 | H13 | 120.1° | 119.9° |
C04 | C05 | N25 | H14 | 120.1° | 119.9° |
C04 | C05 | N25 | C08 | 167.2° | 172.7° |
C05 | C04 | H11 | H12 | 120.0° | 120.3° |
C04 | C05 | H13 | H14 | 119.9° | 120.1° |
C18 | C16 | N23 | H6 | 122.0° | 123.1° |
C18 | C16 | C12 | H2 | 13.9° | 85.8° |
C18 | C16 | C12 | H3 | 108.2° | 37.4° |
C18 | C16 | N23 | H23 | 135.8° | 81.9° |
N23 | C16 | C18 | O27 | 20.6° | 13.8° |
N23 | C16 | C12 | H2 | 106.7° | 155.8° |
N23 | C16 | C12 | H3 | 131.2° | 81.0° |
C16 | N23 | C17 | H20 | 154.2° | 94.0° |
C16 | N23 | C17 | H21 | 83.7° | 144.7° |
C14 | C11 | C13 | C08 | 180.0° | 180.0° |
C14 | C11 | C13 | C10 | 180.0° | 180.0° |
C14 | C11 | C10 | C09 | 180.0° | 180.0° |
C14 | C11 | C10 | H1 | 0.0° | 0.3° |
C11 | C14 | C15 | H5 | 180.0° | 180.0° |
O27 | C18 | C16 | H6 | 143.0° | 137.0° |
C13 | C08 | N25 | C06 | 61.5° | 180.0° |
C13 | C08 | N25 | C05 | 168.9° | 55.7° |
C13 | C08 | N25 | N26 | 180.0° | 180.0° |
C08 | C13 | C11 | C10 | 0.0° | 0.0° |
C13 | C08 | N26 | C09 | 0.0° | 0.1° |
C11 | C13 | C08 | N25 | 180.0° | 180.0° |
C11 | C13 | C08 | N26 | 0.0° | 0.0° |
C13 | C11 | C10 | C09 | 0.0° | 0.1° |
C13 | C11 | C10 | H1 | 180.0° | 179.7° |
C13 | C11 | C14 | H4 | 180.0° | 180.0° |
C06 | N25 | C05 | C08 | 131.8° | 124.1° |
C06 | N25 | C08 | N26 | 118.4° | 0.1° |
C06 | N25 | C05 | H13 | 59.1° | 56.8° |
C06 | N25 | C05 | H14 | 179.0° | 176.9° |
N25 | C06 | H15 | H16 | 119.2° | 120.2° |
N25 | C06 | C07 | H17 | 67.4° | 173.5° |
N25 | C06 | C07 | H18 | 173.0° | 65.9° |
C05 | N25 | C08 | N26 | 11.2° | 124.2° |
N25 | C05 | C04 | H11 | 178.8° | 65.9° |
N25 | C05 | C04 | H12 | 61.1° | 173.8° |
N25 | C05 | H13 | H14 | 119.8° | 120.1° |
C05 | N25 | C06 | H15 | 178.3° | 176.9° |
C05 | N25 | C06 | H16 | 62.3° | 56.8° |
N25 | C08 | N26 | C09 | 180.0° | 180.0° |
C08 | N25 | C05 | H13 | 72.7° | 67.3° |
C08 | N25 | C05 | H14 | 47.2° | 52.8° |
C08 | N25 | C06 | H15 | 49.1° | 52.8° |
C08 | N25 | C06 | H16 | 70.4° | 67.3° |
C08 | N26 | C09 | C10 | 0.0° | 0.0° |
C08 | N26 | C09 | H19 | 180.0° | 179.7° |
C11 | C10 | C09 | N26 | 0.0° | 0.0° |
C11 | C10 | C09 | H1 | 180.0° | 179.7° |
C10 | C11 | C14 | H4 | 0.0° | 0.0° |
C11 | C10 | C09 | H19 | 180.0° | 179.7° |
N26 | C09 | C10 | H19 | 180.0° | 179.7° |
N26 | C09 | C10 | H1 | 180.0° | 179.7° |
H1 | C10 | C09 | H19 | 0.0° | 0.0° |
H2 | C12 | C16 | H6 | 133.6° | 37.2° |
H2 | C12 | C01 | H8 | 160.9° | 21.2° |
H3 | C12 | C16 | H6 | 11.5° | 160.4° |
H3 | C12 | C01 | H8 | 38.8° | 144.6° |
H4 | C14 | C15 | H5 | 0.0° | 0.0° |
H6 | C16 | N23 | H23 | 13.8° | 41.2° |
H7 | C22 | C02 | H9 | 0.1° | 0.3° |
H8 | C01 | C17 | H20 | 48.3° | 0.8° |
H8 | C01 | C17 | H21 | 170.4° | 120.4° |
H9 | C02 | C03 | H10 | 0.0° | 0.3° |
H11 | C04 | C05 | H13 | 58.8° | 174.2° |
H11 | C04 | C05 | H14 | 61.1° | 54.0° |
H12 | C04 | C05 | H13 | 178.8° | 53.8° |
H12 | C04 | C05 | H14 | 58.9° | 66.3° |
H15 | C06 | C07 | H17 | 52.9° | 66.5° |
H15 | C06 | C07 | H18 | 66.8° | 54.1° |
H16 | C06 | C07 | H17 | 172.3° | 53.6° |
H16 | C06 | C07 | H18 | 52.7° | 174.1° |
H20 | C17 | N23 | H23 | 34.6° | 26.5° |
H21 | C17 | N23 | H23 | 156.7° | 94.8° |