XUC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL01 | C02 | sing | 1.74Å | 1.75Å | |
C07 | C02 | doub | 1.38Å | 1.35Å | Aromatic |
C07 | C06 | sing | 1.38Å | 1.53Å | Aromatic |
C22 | C21 | doub | 1.38Å | 1.30Å | Aromatic |
C22 | C23 | sing | 1.39Å | 1.22Å | Aromatic |
C21 | C20 | sing | 1.39Å | 1.45Å | Aromatic |
C02 | C03 | sing | 1.38Å | 1.51Å | Aromatic |
C06 | C05 | doub | 1.38Å | 1.36Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.30Å | Aromatic |
C16 | C15 | sing | 1.53Å | 1.53Å | |
C16 | N17 | sing | 1.47Å | 1.43Å | |
C15 | C14 | sing | 1.53Å | 1.56Å | |
C20 | N17 | sing | 1.39Å | 1.43Å | |
C20 | N25 | doub | 1.32Å | 1.51Å | Aromatic |
N17 | C18 | sing | 1.47Å | 1.42Å | |
C05 | C04 | sing | 1.38Å | 1.51Å | Aromatic |
C05 | C08 | sing | 1.51Å | 1.54Å | |
C24 | N25 | sing | 1.32Å | 1.41Å | Aromatic |
C03 | C04 | doub | 1.38Å | 1.36Å | Aromatic |
C14 | N13 | sing | 1.47Å | 1.32Å | |
C14 | C19 | sing | 1.53Å | 1.56Å | |
C09 | C10 | sing | 1.54Å | 1.49Å | |
C09 | C08 | sing | 1.53Å | 1.58Å | |
C09 | N13 | sing | 1.49Å | 1.35Å | |
C10 | C11 | sing | 1.54Å | 1.43Å | |
N13 | C12 | sing | 1.49Å | 1.35Å | |
C18 | C19 | sing | 1.53Å | 1.54Å | |
C12 | C11 | sing | 1.54Å | 1.55Å | |
C18 | H1 | sing | 1.09Å | 1.10Å | |
C18 | H2 | sing | 1.09Å | 1.10Å | |
C16 | H3 | sing | 1.09Å | 1.10Å | |
C16 | H4 | sing | 1.09Å | 1.10Å | |
C15 | H5 | sing | 1.09Å | 1.10Å | |
C15 | H6 | sing | 1.09Å | 1.10Å | |
C14 | H7 | sing | 1.09Å | 1.10Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C11 | H10 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C10 | H13 | sing | 1.09Å | 1.10Å | |
C03 | H14 | sing | 1.08Å | 1.08Å | |
C04 | H15 | sing | 1.08Å | 1.08Å | |
C06 | H16 | sing | 1.08Å | 1.08Å | |
C07 | H17 | sing | 1.08Å | 1.08Å | |
C08 | H18 | sing | 1.09Å | 1.10Å | |
C08 | H19 | sing | 1.09Å | 1.10Å | |
C09 | H20 | sing | 1.09Å | 1.10Å | |
C19 | H21 | sing | 1.09Å | 1.10Å | |
C19 | H22 | sing | 1.09Å | 1.10Å | |
C21 | H23 | sing | 1.08Å | 1.08Å | |
C22 | H24 | sing | 1.08Å | 1.08Å | |
C23 | H25 | sing | 1.08Å | 1.08Å | |
C24 | H26 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL01 | C02 | C07 | 121.0° | 120.1° |
CL01 | C02 | C03 | 119.0° | 120.0° |
C02 | C07 | C06 | 120.3° | 120.0° |
C07 | C02 | C03 | 120.1° | 119.9° |
C02 | C07 | H17 | 119.8° | 120.0° |
C07 | C06 | C05 | 119.3° | 119.9° |
C07 | C06 | H16 | 120.3° | 120.0° |
C06 | C07 | H17 | 119.8° | 120.0° |
C21 | C22 | C23 | 122.9° | 118.4° |
C22 | C21 | C20 | 122.9° | 119.1° |
C22 | C21 | H23 | 118.6° | 120.4° |
C21 | C22 | H24 | 118.6° | 120.8° |
C22 | C23 | C24 | 124.0° | 119.4° |
C23 | C22 | H24 | 118.5° | 120.8° |
C22 | C23 | H25 | 118.0° | 120.3° |
C21 | C20 | N17 | 123.6° | 119.7° |
C21 | C20 | N25 | 112.5° | 120.6° |
C20 | C21 | H23 | 118.5° | 120.4° |
C02 | C03 | C04 | 119.8° | 120.0° |
C02 | C03 | H14 | 120.1° | 120.0° |
C06 | C05 | C04 | 120.1° | 120.1° |
C06 | C05 | C08 | 121.4° | 119.9° |
C05 | C06 | H16 | 120.4° | 120.0° |
C23 | C24 | N25 | 123.0° | 120.8° |
C24 | C23 | H25 | 118.0° | 120.3° |
C23 | C24 | H26 | 118.5° | 119.5° |
C15 | C16 | N17 | 123.4° | 109.5° |
C16 | C15 | C14 | 109.2° | 109.3° |
C15 | C16 | H3 | 105.9° | 109.5° |
C15 | C16 | H4 | 105.9° | 109.5° |
C16 | C15 | H5 | 109.5° | 109.5° |
C16 | C15 | H6 | 109.6° | 109.5° |
C16 | N17 | C20 | 119.3° | 111.0° |
C16 | N17 | C18 | 120.0° | 111.2° |
N17 | C16 | H3 | 105.9° | 109.4° |
N17 | C16 | H4 | 105.9° | 109.5° |
C15 | C14 | N13 | 111.9° | 109.5° |
C15 | C14 | C19 | 111.1° | 109.1° |
C14 | C15 | H5 | 109.6° | 109.5° |
C14 | C15 | H6 | 109.6° | 109.5° |
C15 | C14 | H7 | 107.0° | 109.5° |
N17 | C20 | N25 | 123.9° | 119.7° |
C20 | N17 | C18 | 118.9° | 111.0° |
C20 | N25 | C24 | 114.7° | 121.7° |
N17 | C18 | C19 | 110.4° | 109.5° |
N17 | C18 | H1 | 109.2° | 109.4° |
N17 | C18 | H2 | 109.2° | 109.4° |
C04 | C05 | C08 | 118.5° | 120.0° |
C05 | C04 | C03 | 120.4° | 120.0° |
C05 | C04 | H15 | 119.8° | 120.0° |
C05 | C08 | C09 | 113.2° | 109.5° |
C05 | C08 | H18 | 108.5° | 109.5° |
C05 | C08 | H19 | 108.5° | 109.5° |
N25 | C24 | H26 | 118.5° | 119.7° |
C04 | C03 | H14 | 120.1° | 120.1° |
C03 | C04 | H15 | 119.8° | 119.9° |
N13 | C14 | C19 | 109.4° | 109.6° |
C14 | N13 | C09 | 114.1° | 111.0° |
C14 | N13 | C12 | 113.2° | 111.0° |
N13 | C14 | H7 | 110.2° | 109.5° |
C14 | C19 | C18 | 124.0° | 109.3° |
C19 | C14 | H7 | 107.0° | 109.6° |
C14 | C19 | H21 | 105.7° | 109.5° |
C14 | C19 | H22 | 105.7° | 109.5° |
C10 | C09 | C08 | 109.1° | 110.4° |
C10 | C09 | N13 | 109.1° | 104.6° |
C09 | C10 | C11 | 103.1° | 105.1° |
C09 | C10 | H12 | 111.0° | 110.3° |
C09 | C10 | H13 | 111.0° | 110.4° |
C10 | C09 | H20 | 110.6° | 110.5° |
C08 | C09 | N13 | 106.0° | 110.4° |
C09 | C08 | H18 | 108.6° | 109.5° |
C09 | C08 | H19 | 108.5° | 109.5° |
C08 | C09 | H20 | 109.3° | 110.4° |
C09 | N13 | C12 | 110.7° | 104.2° |
N13 | C09 | H20 | 112.7° | 110.5° |
C10 | C11 | C12 | 102.8° | 105.0° |
C10 | C11 | H10 | 111.1° | 110.3° |
C10 | C11 | H11 | 111.1° | 110.5° |
C11 | C10 | H12 | 111.1° | 110.3° |
C11 | C10 | H13 | 111.1° | 110.3° |
N13 | C12 | C11 | 106.4° | 104.6° |
N13 | C12 | H8 | 110.2° | 110.4° |
N13 | C12 | H9 | 110.2° | 110.5° |
C19 | C18 | H1 | 109.2° | 109.5° |
C19 | C18 | H2 | 109.3° | 109.5° |
C18 | C19 | H21 | 105.7° | 109.5° |
C18 | C19 | H22 | 105.7° | 109.6° |
C11 | C12 | H8 | 110.2° | 110.4° |
C11 | C12 | H9 | 110.2° | 110.4° |
C12 | C11 | H10 | 111.1° | 110.3° |
C12 | C11 | H11 | 111.1° | 110.3° |
H1 | C18 | H2 | 109.5° | 109.5° |
H3 | C16 | H4 | 109.5° | 109.5° |
H5 | C15 | H6 | 109.4° | 109.5° |
H8 | C12 | H9 | 109.5° | 110.4° |
H10 | C11 | H11 | 109.5° | 110.3° |
H12 | C10 | H13 | 109.5° | 110.3° |
H18 | C08 | H19 | 109.5° | 109.4° |
H21 | C19 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL01 | C02 | C07 | C03 | 179.6° | 179.8° |
CL01 | C02 | C07 | C06 | 179.8° | 179.7° |
CL01 | C02 | C03 | C04 | 179.6° | 179.7° |
CL01 | C02 | C03 | H14 | 0.4° | 0.2° |
CL01 | C02 | C07 | H17 | 0.2° | 0.2° |
C02 | C07 | C06 | H17 | 180.0° | 179.9° |
C02 | C07 | C06 | C05 | 0.5° | 0.1° |
C07 | C02 | C03 | C04 | 0.1° | 0.1° |
C07 | C02 | C03 | H14 | 179.9° | 180.0° |
C02 | C07 | C06 | H16 | 179.5° | 180.0° |
C06 | C07 | C02 | C03 | 0.2° | 0.1° |
C07 | C06 | C05 | H16 | 180.0° | 180.0° |
C07 | C06 | C05 | C04 | 0.5° | 0.0° |
C07 | C06 | C05 | C08 | 179.6° | 179.9° |
C21 | C22 | C23 | H24 | 180.0° | 180.0° |
C22 | C21 | C20 | H23 | 180.0° | 179.9° |
C21 | C22 | C23 | C24 | 0.4° | 0.0° |
C22 | C21 | C20 | N17 | 179.8° | 180.0° |
C22 | C21 | C20 | N25 | 0.2° | 0.2° |
C21 | C22 | C23 | H25 | 179.6° | 180.0° |
C23 | C22 | C21 | C20 | 0.2° | 0.1° |
C22 | C23 | C24 | H25 | 180.0° | 180.0° |
C22 | C23 | C24 | N25 | 0.3° | 0.3° |
C23 | C22 | C21 | H23 | 179.9° | 180.0° |
C22 | C23 | C24 | H26 | 179.7° | 179.9° |
C21 | C20 | N17 | C16 | 32.2° | 179.8° |
C21 | C20 | N17 | N25 | 179.5° | 179.8° |
C21 | C20 | N17 | C18 | 162.8° | 56.0° |
C21 | C20 | N25 | C24 | 0.3° | 0.5° |
C20 | C21 | C22 | H24 | 179.9° | 179.9° |
C02 | C03 | C04 | C05 | 0.0° | 0.1° |
C02 | C03 | C04 | H14 | 180.0° | 179.9° |
C02 | C03 | C04 | H15 | 180.0° | 180.0° |
C03 | C02 | C07 | H17 | 179.8° | 180.0° |
C06 | C05 | C04 | C08 | 179.1° | 180.0° |
C06 | C05 | C04 | C03 | 0.3° | 0.0° |
C06 | C05 | C08 | C09 | 46.9° | 80.9° |
C06 | C05 | C04 | H15 | 179.7° | 180.0° |
C05 | C06 | C07 | H17 | 179.5° | 180.0° |
C06 | C05 | C08 | H18 | 167.4° | 39.1° |
C06 | C05 | C08 | H19 | 73.7° | 159.1° |
C23 | C24 | N25 | C20 | 0.1° | 0.5° |
C23 | C24 | N25 | H26 | 180.0° | 179.7° |
C24 | C23 | C22 | H24 | 179.6° | 180.0° |
C15 | C16 | N17 | H3 | 121.9° | 120.0° |
C15 | C16 | N17 | H4 | 121.9° | 120.0° |
C16 | C15 | C14 | H5 | 120.0° | 120.0° |
C16 | C15 | C14 | H6 | 120.0° | 119.9° |
C15 | C16 | N17 | C20 | 152.7° | 174.1° |
C15 | C16 | N17 | C18 | 12.1° | 61.7° |
C16 | C15 | C14 | N13 | 155.6° | 62.3° |
C16 | C15 | C14 | C19 | 33.0° | 57.7° |
C15 | C16 | H3 | H4 | 113.7° | 120.0° |
C16 | C15 | H5 | H6 | 120.1° | 120.1° |
C16 | C15 | C14 | H7 | 83.5° | 177.7° |
N17 | C16 | C15 | C14 | 45.0° | 59.2° |
C16 | N17 | C20 | C18 | 165.0° | 124.2° |
C16 | N17 | C20 | N25 | 148.3° | 0.0° |
C16 | N17 | C18 | C19 | 27.6° | 61.7° |
C16 | N17 | C18 | H1 | 92.5° | 178.3° |
C16 | N17 | C18 | H2 | 147.8° | 58.3° |
N17 | C16 | H3 | H4 | 113.7° | 119.9° |
N17 | C16 | C15 | H5 | 164.9° | 60.8° |
N17 | C16 | C15 | H6 | 75.0° | 179.1° |
C15 | C14 | N13 | C19 | 123.6° | 119.7° |
C15 | C14 | N13 | H7 | 119.0° | 120.1° |
C15 | C14 | C19 | H7 | 116.5° | 119.9° |
C15 | C14 | N13 | C09 | 53.2° | 142.0° |
C15 | C14 | N13 | C12 | 178.9° | 102.6° |
C15 | C14 | C19 | C18 | 3.7° | 57.7° |
C14 | C15 | C16 | H3 | 166.9° | 60.8° |
C14 | C15 | C16 | H4 | 76.9° | 179.2° |
C14 | C15 | H5 | H6 | 120.1° | 120.0° |
C15 | C14 | C19 | H21 | 118.2° | 177.6° |
C15 | C14 | C19 | H22 | 125.7° | 62.3° |
N17 | C20 | N25 | C24 | 179.9° | 179.7° |
C20 | N17 | C18 | C19 | 167.5° | 174.1° |
C20 | N17 | C18 | H1 | 72.4° | 54.1° |
C20 | N17 | C18 | H2 | 47.3° | 65.9° |
C20 | N17 | C16 | H3 | 30.8° | 65.8° |
C20 | N17 | C16 | H4 | 85.4° | 54.1° |
N17 | C20 | C21 | H23 | 0.2° | 0.1° |
N25 | C20 | N17 | C18 | 16.8° | 124.2° |
N25 | C20 | C21 | H23 | 179.8° | 179.8° |
C20 | N25 | C24 | H26 | 179.9° | 179.8° |
N17 | C18 | C19 | C14 | 36.0° | 59.2° |
N17 | C18 | C19 | H1 | 120.1° | 120.0° |
N17 | C18 | C19 | H2 | 120.1° | 120.0° |
N17 | C18 | H1 | H2 | 119.6° | 119.9° |
C18 | N17 | C16 | H3 | 134.0° | 58.3° |
C18 | N17 | C16 | H4 | 109.8° | 178.2° |
N17 | C18 | C19 | H21 | 86.0° | 179.1° |
N17 | C18 | C19 | H22 | 158.0° | 60.8° |
C05 | C04 | C03 | H15 | 180.0° | 180.0° |
C04 | C05 | C08 | C09 | 134.0° | 99.1° |
C05 | C04 | C03 | H14 | 179.9° | 180.0° |
C04 | C05 | C06 | H16 | 179.5° | 180.0° |
C04 | C05 | C08 | H18 | 13.5° | 140.9° |
C04 | C05 | C08 | H19 | 105.4° | 20.9° |
C08 | C05 | C04 | C03 | 179.4° | 180.0° |
C05 | C08 | C09 | C10 | 66.4° | 173.3° |
C05 | C08 | C09 | H18 | 120.5° | 120.0° |
C05 | C08 | C09 | H19 | 120.5° | 120.0° |
C05 | C08 | C09 | N13 | 176.3° | 71.6° |
C08 | C05 | C04 | H15 | 0.6° | 0.0° |
C08 | C05 | C06 | H16 | 0.4° | 0.0° |
C05 | C08 | H18 | H19 | 118.3° | 120.0° |
C05 | C08 | C09 | H20 | 54.6° | 50.8° |
N25 | C24 | C23 | H25 | 179.7° | 179.7° |
N13 | C14 | C19 | H7 | 119.4° | 120.1° |
C14 | N13 | C09 | C10 | 120.2° | 159.0° |
C14 | N13 | C09 | C08 | 122.4° | 82.2° |
C14 | N13 | C09 | C12 | 129.1° | 119.5° |
N13 | C14 | C19 | C18 | 120.4° | 62.2° |
C14 | N13 | C12 | C11 | 138.4° | 159.1° |
N13 | C14 | C15 | H5 | 84.4° | 177.8° |
N13 | C14 | C15 | H6 | 35.7° | 57.7° |
C14 | N13 | C12 | H8 | 102.1° | 40.3° |
C14 | N13 | C12 | H9 | 18.9° | 82.1° |
C14 | N13 | C09 | H20 | 3.0° | 40.2° |
N13 | C14 | C19 | H21 | 117.6° | 57.7° |
N13 | C14 | C19 | H22 | 1.6° | 177.7° |
C19 | C14 | N13 | C09 | 176.9° | 98.4° |
C19 | C14 | N13 | C12 | 55.3° | 17.0° |
C14 | C19 | C18 | H21 | 122.0° | 119.9° |
C14 | C19 | C18 | H22 | 122.0° | 120.0° |
C14 | C19 | C18 | H1 | 84.2° | 179.2° |
C14 | C19 | C18 | H2 | 156.1° | 60.8° |
C19 | C14 | C15 | H5 | 152.9° | 62.3° |
C19 | C14 | C15 | H6 | 87.0° | 177.6° |
C14 | C19 | H21 | H22 | 113.5° | 120.1° |
C10 | C09 | C08 | N13 | 117.4° | 115.1° |
C10 | C09 | C08 | H20 | 121.0° | 122.4° |
C10 | C09 | N13 | H20 | 123.2° | 118.9° |
C09 | C10 | C11 | H12 | 119.0° | 118.9° |
C09 | C10 | C11 | H13 | 119.0° | 119.0° |
C10 | C09 | N13 | C12 | 8.9° | 39.5° |
C09 | C10 | C11 | C12 | 26.9° | 0.0° |
C09 | C10 | C11 | H10 | 145.9° | 118.9° |
C09 | C10 | C11 | H11 | 92.0° | 118.9° |
C09 | C10 | H12 | H13 | 122.9° | 122.3° |
C10 | C09 | C08 | H18 | 54.2° | 53.2° |
C10 | C09 | C08 | H19 | 173.1° | 66.7° |
C08 | C09 | N13 | H20 | 119.4° | 122.4° |
C08 | C09 | C10 | C11 | 91.6° | 142.6° |
C08 | C09 | N13 | C12 | 108.5° | 158.3° |
C08 | C09 | C10 | H12 | 149.4° | 23.7° |
C08 | C09 | C10 | H13 | 27.4° | 98.5° |
C09 | C08 | H18 | H19 | 118.3° | 120.0° |
N13 | C09 | C10 | C11 | 23.8° | 23.9° |
C09 | N13 | C12 | C11 | 8.8° | 39.5° |
C09 | N13 | C14 | H7 | 65.7° | 21.8° |
C09 | N13 | C12 | H8 | 128.3° | 79.3° |
C09 | N13 | C12 | H9 | 110.7° | 158.3° |
N13 | C09 | C10 | H12 | 95.2° | 95.0° |
N13 | C09 | C10 | H13 | 142.7° | 142.8° |
N13 | C09 | C08 | H18 | 63.2° | 168.4° |
N13 | C09 | C08 | H19 | 55.7° | 48.4° |
C10 | C11 | C12 | N13 | 23.3° | 23.8° |
C10 | C11 | C12 | H10 | 118.9° | 118.9° |
C10 | C11 | C12 | H11 | 118.9° | 119.0° |
C10 | C11 | C12 | H8 | 142.8° | 94.9° |
C10 | C11 | C12 | H9 | 96.2° | 142.7° |
C10 | C11 | H10 | H11 | 123.0° | 122.3° |
C11 | C10 | H12 | H13 | 123.0° | 122.1° |
C11 | C10 | C09 | H20 | 148.2° | 95.0° |
N13 | C12 | C11 | H8 | 119.5° | 118.8° |
N13 | C12 | C11 | H9 | 119.5° | 118.9° |
C12 | N13 | C14 | H7 | 62.1° | 137.2° |
N13 | C12 | H8 | H9 | 121.4° | 122.5° |
N13 | C12 | C11 | H10 | 142.2° | 95.0° |
N13 | C12 | C11 | H11 | 95.6° | 142.9° |
C12 | N13 | C09 | H20 | 132.0° | 79.4° |
C19 | C18 | H1 | H2 | 119.6° | 120.1° |
C18 | C19 | C14 | H7 | 120.2° | 177.6° |
C18 | C19 | H21 | H22 | 113.5° | 120.1° |
C11 | C12 | H8 | H9 | 121.4° | 122.4° |
C12 | C11 | H10 | H11 | 123.1° | 122.1° |
C12 | C11 | C10 | H12 | 92.1° | 118.9° |
C12 | C11 | C10 | H13 | 145.9° | 119.0° |
H1 | C18 | C19 | H21 | 153.9° | 60.9° |
H1 | C18 | C19 | H22 | 37.8° | 59.2° |
H2 | C18 | C19 | H21 | 34.2° | 59.2° |
H2 | C18 | C19 | H22 | 81.9° | 179.2° |
H3 | C16 | C15 | H5 | 73.2° | 179.2° |
H3 | C16 | C15 | H6 | 46.9° | 59.1° |
H4 | C16 | C15 | H5 | 43.1° | 59.2° |
H4 | C16 | C15 | H6 | 163.1° | 60.9° |
H5 | C15 | C14 | H7 | 36.5° | 57.7° |
H6 | C15 | C14 | H7 | 156.5° | 62.4° |
H7 | C14 | C19 | H21 | 1.8° | 62.5° |
H7 | C14 | C19 | H22 | 117.8° | 57.6° |
H8 | C12 | C11 | H10 | 98.3° | 146.2° |
H8 | C12 | C11 | H11 | 23.9° | 24.1° |
H9 | C12 | C11 | H10 | 22.7° | 23.8° |
H9 | C12 | C11 | H11 | 144.9° | 98.2° |
H10 | C11 | C10 | H12 | 26.9° | 0.0° |
H10 | C11 | C10 | H13 | 95.2° | 122.1° |
H11 | C11 | C10 | H12 | 149.0° | 122.2° |
H11 | C11 | C10 | H13 | 27.0° | 0.1° |
H12 | C10 | C09 | H20 | 29.2° | 146.1° |
H13 | C10 | C09 | H20 | 92.8° | 23.9° |
H14 | C03 | C04 | H15 | 0.0° | 0.0° |
H16 | C06 | C07 | H17 | 0.5° | 0.1° |
H18 | C08 | C09 | H20 | 175.1° | 69.2° |
H19 | C08 | C09 | H20 | 65.9° | 170.9° |
H23 | C21 | C22 | H24 | 0.1° | 0.0° |
H24 | C22 | C23 | H25 | 0.4° | 0.0° |
H25 | C23 | C24 | H26 | 0.3° | 0.0° |