WE9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL01 | C02 | sing | 1.74Å | 1.78Å | |
C02 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
C02 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
C03 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
C05 | C06 | doub | 1.40Å | 1.42Å | Aromatic |
C04 | C07 | doub | 1.38Å | 1.41Å | Aromatic |
C06 | C07 | sing | 1.40Å | 1.36Å | Aromatic |
C06 | N24 | sing | 1.36Å | 1.47Å | |
C07 | N08 | sing | 1.41Å | 1.47Å | |
N24 | C15 | doub | 1.28Å | 1.44Å | |
C20 | N19 | sing | 1.47Å | 1.45Å | |
C17 | C18 | sing | 1.53Å | 1.53Å | |
C17 | N16 | sing | 1.47Å | 1.49Å | |
N08 | C09 | sing | 1.40Å | 1.47Å | |
C18 | N19 | sing | 1.47Å | 1.42Å | |
N19 | O21 | sing | 1.46Å | 1.45Å | |
N19 | C22 | sing | 1.47Å | 1.42Å | |
C15 | N16 | sing | 1.38Å | 1.46Å | |
C15 | C14 | sing | 1.47Å | 1.56Å | |
N16 | C23 | sing | 1.47Å | 1.49Å | |
C09 | C14 | doub | 1.40Å | 1.37Å | Aromatic |
C09 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
C22 | C23 | sing | 1.53Å | 1.53Å | |
C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C11 | H2 | sing | 1.08Å | 1.08Å | |
C12 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
C18 | H5 | sing | 1.09Å | 1.10Å | |
C18 | H6 | sing | 1.09Å | 1.10Å | |
C20 | H7 | sing | 1.09Å | 1.10Å | |
C20 | H8 | sing | 1.09Å | 1.10Å | |
C20 | H9 | sing | 1.09Å | 1.10Å | |
C22 | H10 | sing | 1.09Å | 1.10Å | |
C22 | H11 | sing | 1.09Å | 1.10Å | |
C23 | H12 | sing | 1.09Å | 1.10Å | |
C23 | H13 | sing | 1.09Å | 1.10Å | |
C03 | H14 | sing | 1.08Å | 1.08Å | |
C04 | H15 | sing | 1.08Å | 1.08Å | |
C05 | H16 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H18 | sing | 1.09Å | 1.10Å | |
N08 | H19 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL01 | C02 | C03 | 120.1° | 119.9° |
CL01 | C02 | C05 | 119.8° | 119.9° |
C03 | C02 | C05 | 120.1° | 120.3° |
C02 | C03 | C04 | 120.6° | 120.1° |
C02 | C03 | H14 | 119.7° | 119.9° |
C02 | C05 | C06 | 118.9° | 120.2° |
C02 | C05 | H16 | 120.6° | 119.9° |
C03 | C04 | C07 | 119.1° | 120.2° |
C04 | C03 | H14 | 119.7° | 120.0° |
C03 | C04 | H15 | 120.5° | 119.9° |
C05 | C06 | C07 | 121.4° | 119.1° |
C05 | C06 | N24 | 116.5° | 119.1° |
C06 | C05 | H16 | 120.6° | 119.9° |
C04 | C07 | C06 | 119.9° | 120.1° |
C04 | C07 | N08 | 120.1° | 119.4° |
C07 | C04 | H15 | 120.5° | 119.9° |
C07 | C06 | N24 | 122.0° | 121.8° |
C06 | C07 | N08 | 120.0° | 120.5° |
C06 | N24 | C15 | 133.2° | 127.9° |
C07 | N08 | C09 | 122.9° | 118.5° |
C07 | N08 | H19 | 118.5° | 120.6° |
N24 | C15 | N16 | 114.0° | 116.9° |
N24 | C15 | C14 | 120.6° | 126.2° |
C20 | N19 | C18 | 108.1° | 109.4° |
C20 | N19 | O21 | 108.3° | 109.4° |
C20 | N19 | C22 | 109.4° | 109.4° |
N19 | C20 | H7 | 109.5° | 109.5° |
N19 | C20 | H8 | 109.5° | 109.5° |
N19 | C20 | H9 | 109.4° | 109.5° |
C18 | C17 | N16 | 114.1° | 108.5° |
C17 | C18 | N19 | 115.3° | 109.5° |
C17 | C18 | H5 | 108.0° | 109.5° |
C17 | C18 | H6 | 108.0° | 109.5° |
C18 | C17 | H17 | 108.3° | 109.7° |
C18 | C17 | H18 | 108.3° | 109.6° |
C17 | N16 | C15 | 121.4° | 120.9° |
C17 | N16 | C23 | 109.5° | 118.1° |
N16 | C17 | H17 | 108.3° | 109.7° |
N16 | C17 | H18 | 108.3° | 109.6° |
N08 | C09 | C14 | 122.4° | 119.7° |
N08 | C09 | C10 | 116.1° | 120.2° |
C09 | N08 | H19 | 118.5° | 120.9° |
C18 | N19 | O21 | 108.0° | 109.4° |
C18 | N19 | C22 | 115.0° | 109.9° |
N19 | C18 | H5 | 108.0° | 109.5° |
N19 | C18 | H6 | 108.0° | 109.5° |
O21 | N19 | C22 | 107.9° | 109.3° |
N19 | C22 | C23 | 114.5° | 109.5° |
N19 | C22 | H10 | 108.2° | 109.5° |
N19 | C22 | H11 | 108.2° | 109.5° |
N16 | C15 | C14 | 125.4° | 116.9° |
C15 | N16 | C23 | 129.1° | 120.9° |
C15 | C14 | C09 | 122.2° | 120.7° |
C15 | C14 | C13 | 118.6° | 120.0° |
N16 | C23 | C22 | 111.3° | 108.5° |
N16 | C23 | H12 | 109.0° | 109.6° |
N16 | C23 | H13 | 109.0° | 109.8° |
C14 | C09 | C10 | 121.5° | 120.0° |
C09 | C14 | C13 | 119.3° | 119.3° |
C09 | C10 | C11 | 119.1° | 119.9° |
C09 | C10 | H1 | 120.5° | 120.0° |
C23 | C22 | H10 | 108.2° | 109.5° |
C23 | C22 | H11 | 108.2° | 109.5° |
C22 | C23 | H12 | 109.0° | 109.6° |
C22 | C23 | H13 | 109.0° | 109.6° |
C14 | C13 | C12 | 119.7° | 120.0° |
C14 | C13 | H4 | 120.1° | 120.0° |
C10 | C11 | C12 | 119.9° | 120.3° |
C11 | C10 | H1 | 120.5° | 120.1° |
C10 | C11 | H2 | 120.1° | 119.8° |
C13 | C12 | C11 | 120.6° | 120.4° |
C13 | C12 | H3 | 119.7° | 119.8° |
C12 | C13 | H4 | 120.1° | 120.0° |
C12 | C11 | H2 | 120.1° | 119.9° |
C11 | C12 | H3 | 119.7° | 119.8° |
H5 | C18 | H6 | 109.5° | 109.5° |
H7 | C20 | H8 | 109.5° | 109.5° |
H7 | C20 | H9 | 109.5° | 109.5° |
H8 | C20 | H9 | 109.5° | 109.4° |
H10 | C22 | H11 | 109.5° | 109.4° |
H12 | C23 | H13 | 109.5° | 109.7° |
H17 | C17 | H18 | 109.5° | 109.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL01 | C02 | C03 | C05 | 180.0° | 180.0° |
CL01 | C02 | C03 | C04 | 179.9° | 179.3° |
CL01 | C02 | C05 | C06 | 179.2° | 180.0° |
CL01 | C02 | C03 | H14 | 0.0° | 0.6° |
CL01 | C02 | C05 | H16 | 0.8° | 0.1° |
C02 | C03 | C04 | H14 | 180.0° | 179.9° |
C03 | C02 | C05 | C06 | 0.8° | 0.0° |
C02 | C03 | C04 | C07 | 0.3° | 0.1° |
C02 | C03 | C04 | H15 | 179.6° | 180.0° |
C03 | C02 | C05 | H16 | 179.2° | 179.9° |
C05 | C02 | C03 | C04 | 0.0° | 0.7° |
C02 | C05 | C06 | H16 | 180.0° | 179.9° |
C02 | C05 | C06 | C07 | 1.9° | 1.3° |
C02 | C05 | C06 | N24 | 178.8° | 176.7° |
C05 | C02 | C03 | H14 | 180.0° | 179.3° |
C03 | C04 | C07 | H15 | 180.0° | 179.9° |
C03 | C04 | C07 | C06 | 1.5° | 1.3° |
C03 | C04 | C07 | N08 | 179.4° | 176.9° |
C05 | C06 | C07 | C04 | 2.3° | 1.9° |
C05 | C06 | C07 | N24 | 176.7° | 177.9° |
C05 | C06 | C07 | N08 | 179.7° | 176.2° |
C05 | C06 | N24 | C15 | 149.5° | 140.8° |
C04 | C07 | C06 | N08 | 178.0° | 178.1° |
C04 | C07 | C06 | N24 | 179.0° | 176.0° |
C04 | C07 | N08 | C09 | 120.4° | 118.2° |
C07 | C04 | C03 | H14 | 179.7° | 180.0° |
C04 | C07 | N08 | H19 | 59.6° | 61.5° |
C07 | C06 | N24 | C15 | 33.6° | 41.3° |
C06 | C07 | N08 | C09 | 57.5° | 60.0° |
C06 | C07 | C04 | H15 | 178.5° | 178.6° |
C07 | C06 | C05 | H16 | 178.1° | 178.6° |
C06 | C07 | N08 | H19 | 122.5° | 120.3° |
N24 | C06 | C07 | N08 | 3.0° | 5.9° |
C06 | N24 | C15 | N16 | 178.1° | 178.9° |
C06 | N24 | C15 | C14 | 1.0° | 1.1° |
N24 | C06 | C05 | H16 | 1.2° | 3.4° |
C07 | N08 | C09 | H19 | 180.0° | 179.7° |
C07 | N08 | C09 | C14 | 60.7° | 59.6° |
C07 | N08 | C09 | C10 | 118.0° | 119.5° |
N08 | C07 | C04 | H15 | 0.5° | 3.2° |
N24 | C15 | N16 | C17 | 0.5° | 6.9° |
N24 | C15 | N16 | C14 | 179.1° | 180.0° |
N24 | C15 | N16 | C23 | 179.7° | 173.1° |
N24 | C15 | C14 | C09 | 33.3° | 39.1° |
N24 | C15 | C14 | C13 | 146.5° | 141.5° |
C20 | N19 | C18 | C17 | 72.4° | 175.4° |
C20 | N19 | C18 | O21 | 117.0° | 119.8° |
C20 | N19 | C18 | C22 | 122.6° | 120.1° |
C20 | N19 | O21 | C22 | 118.3° | 119.8° |
C20 | N19 | C22 | C23 | 111.3° | 175.4° |
C20 | N19 | C18 | H5 | 166.7° | 55.4° |
C20 | N19 | C18 | H6 | 48.4° | 64.6° |
N19 | C20 | H7 | H8 | 120.0° | 120.0° |
N19 | C20 | H7 | H9 | 120.0° | 120.1° |
N19 | C20 | H8 | H9 | 120.0° | 120.0° |
C20 | N19 | C22 | H10 | 127.9° | 64.5° |
C20 | N19 | C22 | H11 | 9.4° | 55.4° |
C18 | C17 | N16 | H17 | 120.7° | 119.8° |
C18 | C17 | N16 | H18 | 120.7° | 119.7° |
C17 | C18 | N19 | H5 | 120.8° | 120.0° |
C17 | C18 | N19 | H6 | 120.9° | 120.0° |
C17 | C18 | N19 | O21 | 170.6° | 55.6° |
C17 | C18 | N19 | C22 | 50.1° | 64.4° |
C18 | C17 | N16 | C15 | 159.8° | 129.6° |
C18 | C17 | N16 | C23 | 20.9° | 50.3° |
C17 | C18 | H5 | H6 | 117.3° | 120.0° |
C18 | C17 | H17 | H18 | 117.9° | 120.5° |
N16 | C17 | C18 | N19 | 33.0° | 54.5° |
C17 | N16 | C15 | C23 | 179.1° | 180.0° |
C17 | N16 | C15 | C14 | 179.6° | 173.2° |
C17 | N16 | C23 | C22 | 58.9° | 50.4° |
N16 | C17 | C18 | H5 | 87.8° | 174.5° |
N16 | C17 | C18 | H6 | 153.9° | 65.5° |
C17 | N16 | C23 | H12 | 179.2° | 69.3° |
C17 | N16 | C23 | H13 | 61.3° | 170.2° |
N16 | C17 | H17 | H18 | 117.9° | 120.5° |
N08 | C09 | C14 | C15 | 1.1° | 3.9° |
N08 | C09 | C14 | C10 | 178.6° | 179.0° |
N08 | C09 | C14 | C13 | 178.8° | 176.7° |
N08 | C09 | C10 | C11 | 179.2° | 177.1° |
N08 | C09 | C10 | H1 | 0.9° | 2.6° |
C18 | N19 | O21 | C22 | 124.8° | 120.4° |
C18 | N19 | C22 | C23 | 10.6° | 64.5° |
N19 | C18 | H5 | H6 | 117.4° | 120.0° |
C18 | N19 | C20 | H7 | 180.0° | 60.0° |
C18 | N19 | C20 | H8 | 60.0° | 180.0° |
C18 | N19 | C20 | H9 | 60.0° | 60.0° |
C18 | N19 | C22 | H10 | 110.2° | 55.6° |
C18 | N19 | C22 | H11 | 131.3° | 175.5° |
N19 | C18 | C17 | H17 | 87.6° | 174.3° |
N19 | C18 | C17 | H18 | 153.7° | 65.1° |
O21 | N19 | C22 | C23 | 131.1° | 55.6° |
O21 | N19 | C18 | H5 | 49.8° | 64.4° |
O21 | N19 | C18 | H6 | 68.5° | 175.6° |
O21 | N19 | C20 | H7 | 63.3° | 179.8° |
O21 | N19 | C20 | H8 | 56.7° | 60.2° |
O21 | N19 | C20 | H9 | 176.7° | 59.8° |
O21 | N19 | C22 | H10 | 10.3° | 175.6° |
O21 | N19 | C22 | H11 | 108.2° | 64.4° |
N19 | C22 | C23 | N16 | 44.5° | 54.6° |
N19 | C22 | C23 | H10 | 120.7° | 120.1° |
N19 | C22 | C23 | H11 | 120.8° | 120.0° |
C22 | N19 | C18 | H5 | 70.7° | 175.6° |
C22 | N19 | C18 | H6 | 171.0° | 55.6° |
C22 | N19 | C20 | H7 | 54.1° | 60.4° |
C22 | N19 | C20 | H8 | 174.1° | 59.6° |
C22 | N19 | C20 | H9 | 65.9° | 179.5° |
N19 | C22 | H10 | H11 | 117.8° | 120.0° |
N19 | C22 | C23 | H12 | 164.8° | 65.0° |
N19 | C22 | C23 | H13 | 75.8° | 174.5° |
N16 | C15 | C14 | C09 | 145.7° | 140.9° |
C15 | N16 | C23 | C22 | 121.9° | 129.6° |
N16 | C15 | C14 | C13 | 34.4° | 38.5° |
C15 | N16 | C23 | H12 | 1.6° | 110.7° |
C15 | N16 | C23 | H13 | 117.9° | 9.8° |
C15 | N16 | C17 | H17 | 39.2° | 9.8° |
C15 | N16 | C17 | H18 | 79.5° | 110.7° |
C14 | C15 | N16 | C23 | 1.3° | 6.9° |
C15 | C14 | C09 | C13 | 179.9° | 179.4° |
C15 | C14 | C09 | C10 | 179.7° | 177.1° |
C15 | C14 | C13 | C12 | 179.7° | 178.3° |
C15 | C14 | C13 | H4 | 0.4° | 1.7° |
N16 | C23 | C22 | H12 | 120.3° | 119.7° |
N16 | C23 | C22 | H13 | 120.3° | 119.9° |
N16 | C23 | C22 | H10 | 165.2° | 65.5° |
N16 | C23 | C22 | H11 | 76.3° | 174.6° |
N16 | C23 | H12 | H13 | 119.2° | 120.6° |
C23 | N16 | C17 | H17 | 141.6° | 170.1° |
C23 | N16 | C17 | H18 | 99.8° | 69.3° |
C14 | C09 | C10 | C11 | 0.4° | 2.0° |
C09 | C14 | C13 | C12 | 0.5° | 1.1° |
C14 | C09 | C10 | H1 | 179.6° | 178.3° |
C09 | C14 | C13 | H4 | 179.5° | 178.9° |
C14 | C09 | N08 | H19 | 119.4° | 120.7° |
C10 | C09 | C14 | C13 | 0.1° | 2.3° |
C09 | C10 | C11 | H1 | 180.0° | 179.7° |
C09 | C10 | C11 | C12 | 0.1° | 0.5° |
C09 | C10 | C11 | H2 | 179.9° | 179.6° |
C10 | C09 | N08 | H19 | 61.9° | 60.2° |
C23 | C22 | H10 | H11 | 117.7° | 120.0° |
C22 | C23 | H12 | H13 | 119.1° | 120.4° |
C14 | C13 | C12 | H4 | 180.0° | 180.0° |
C14 | C13 | C12 | C11 | 0.8° | 0.4° |
C14 | C13 | C12 | H3 | 179.2° | 179.6° |
C10 | C11 | C12 | C13 | 0.5° | 0.7° |
C10 | C11 | C12 | H2 | 180.0° | 179.9° |
C10 | C11 | C12 | H3 | 179.5° | 179.3° |
C13 | C12 | C11 | H3 | 180.0° | 180.0° |
C13 | C12 | C11 | H2 | 179.5° | 179.3° |
C12 | C11 | C10 | H1 | 179.9° | 179.8° |
C11 | C12 | C13 | H4 | 179.2° | 179.6° |
H1 | C10 | C11 | H2 | 0.1° | 0.1° |
H2 | C11 | C12 | H3 | 0.5° | 0.8° |
H3 | C12 | C13 | H4 | 0.8° | 0.4° |
H5 | C18 | C17 | H17 | 151.5° | 65.7° |
H5 | C18 | C17 | H18 | 32.9° | 54.9° |
H6 | C18 | C17 | H17 | 33.2° | 54.3° |
H6 | C18 | C17 | H18 | 85.4° | 174.9° |
H7 | C20 | H8 | H9 | 120.0° | 119.9° |
H10 | C22 | C23 | H12 | 74.5° | 174.9° |
H10 | C22 | C23 | H13 | 45.0° | 54.4° |
H11 | C22 | C23 | H12 | 44.0° | 54.9° |
H11 | C22 | C23 | H13 | 163.5° | 65.5° |
H14 | C03 | C04 | H15 | 0.4° | 0.1° |