WO1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C04 | C03 | sing | 1.53Å | 1.54Å | |
C04 | C05 | sing | 1.53Å | 1.45Å | |
C03 | N02 | sing | 1.47Å | 1.46Å | |
C05 | C06 | sing | 1.53Å | 1.46Å | |
N02 | C01 | sing | 1.47Å | 1.23Å | |
N02 | C07 | sing | 1.47Å | 1.45Å | |
O15 | C14 | sing | 1.34Å | 1.34Å | Aromatic |
O15 | C11 | sing | 1.35Å | 1.33Å | Aromatic |
C14 | C13 | doub | 1.35Å | 1.38Å | Aromatic |
O08 | C06 | sing | 1.45Å | 1.44Å | |
O08 | C09 | sing | 1.35Å | 1.40Å | |
C06 | C07 | sing | 1.53Å | 1.54Å | |
C11 | C09 | sing | 1.46Å | 1.51Å | |
C11 | C12 | doub | 1.37Å | 1.38Å | Aromatic |
C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
C09 | O10 | doub | 1.22Å | 1.18Å | |
C13 | H1 | sing | 1.08Å | 1.08Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C03 | H5 | sing | 1.09Å | 1.10Å | |
C03 | H6 | sing | 1.09Å | 1.10Å | |
C04 | H7 | sing | 1.09Å | 1.10Å | |
C04 | H8 | sing | 1.09Å | 1.10Å | |
C05 | H9 | sing | 1.09Å | 1.10Å | |
C05 | H10 | sing | 1.09Å | 1.10Å | |
C06 | H11 | sing | 1.09Å | 1.10Å | |
C07 | H12 | sing | 1.09Å | 1.10Å | |
C07 | H13 | sing | 1.09Å | 1.10Å | |
C12 | H14 | sing | 1.08Å | 1.08Å | |
C14 | H15 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C03 | C04 | C05 | 111.8° | 109.3° |
C04 | C03 | N02 | 113.4° | 109.5° |
C04 | C03 | H5 | 108.5° | 109.5° |
C04 | C03 | H6 | 108.5° | 109.5° |
C03 | C04 | H7 | 108.9° | 109.5° |
C03 | C04 | H8 | 108.9° | 109.6° |
C04 | C05 | C06 | 112.5° | 109.1° |
C05 | C04 | H7 | 108.9° | 109.4° |
C05 | C04 | H8 | 108.9° | 109.5° |
C04 | C05 | H9 | 108.7° | 109.6° |
C04 | C05 | H10 | 108.7° | 109.6° |
C03 | N02 | C01 | 112.6° | 111.0° |
C03 | N02 | C07 | 113.6° | 111.2° |
N02 | C03 | H5 | 108.5° | 109.5° |
N02 | C03 | H6 | 108.5° | 109.4° |
C05 | C06 | O08 | 106.5° | 109.5° |
C05 | C06 | C07 | 112.0° | 109.3° |
C06 | C05 | H9 | 108.7° | 109.5° |
C06 | C05 | H10 | 108.7° | 109.5° |
C05 | C06 | H11 | 110.1° | 109.5° |
C01 | N02 | C07 | 113.9° | 111.0° |
N02 | C01 | H2 | 109.5° | 109.4° |
N02 | C01 | H3 | 109.5° | 109.5° |
N02 | C01 | H4 | 109.5° | 109.5° |
N02 | C07 | C06 | 110.7° | 109.5° |
N02 | C07 | H12 | 109.2° | 109.4° |
N02 | C07 | H13 | 109.2° | 109.5° |
C14 | O15 | C11 | 109.9° | 109.4° |
O15 | C14 | C13 | 107.2° | 108.7° |
O15 | C14 | H15 | 126.4° | 125.6° |
O15 | C11 | C09 | 123.4° | 125.9° |
O15 | C11 | C12 | 108.6° | 108.0° |
C14 | C13 | C12 | 108.3° | 107.2° |
C14 | C13 | H1 | 125.8° | 126.4° |
C13 | C14 | H15 | 126.4° | 125.6° |
C06 | O08 | C09 | 117.9° | 117.0° |
O08 | C06 | C07 | 108.7° | 109.5° |
O08 | C06 | H11 | 110.4° | 109.5° |
O08 | C09 | C11 | 113.1° | 120.0° |
O08 | C09 | O10 | 124.8° | 120.0° |
C07 | C06 | H11 | 109.1° | 109.5° |
C06 | C07 | H12 | 109.2° | 109.5° |
C06 | C07 | H13 | 109.2° | 109.5° |
C09 | C11 | C12 | 127.9° | 126.0° |
C11 | C09 | O10 | 122.0° | 120.0° |
C11 | C12 | C13 | 105.9° | 106.7° |
C11 | C12 | H14 | 127.0° | 126.7° |
C12 | C13 | H1 | 125.9° | 126.5° |
C13 | C12 | H14 | 127.0° | 126.6° |
H2 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H4 | 109.5° | 109.5° |
H3 | C01 | H4 | 109.5° | 109.4° |
H5 | C03 | H6 | 109.5° | 109.5° |
H7 | C04 | H8 | 109.5° | 109.5° |
H9 | C05 | H10 | 109.5° | 109.6° |
H12 | C07 | H13 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C03 | C04 | C05 | H7 | 120.4° | 119.9° |
C03 | C04 | C05 | H8 | 120.4° | 120.0° |
C04 | C03 | N02 | H5 | 120.6° | 120.0° |
C04 | C03 | N02 | H6 | 120.6° | 120.0° |
C03 | C04 | C05 | C06 | 51.6° | 57.7° |
C04 | C03 | N02 | C01 | 178.9° | 174.1° |
C04 | C03 | N02 | C07 | 49.8° | 61.7° |
C04 | C03 | H5 | H6 | 118.2° | 120.0° |
C03 | C04 | H7 | H8 | 119.0° | 120.2° |
C03 | C04 | C05 | H9 | 68.9° | 62.2° |
C03 | C04 | C05 | H10 | 172.0° | 177.6° |
C05 | C04 | C03 | N02 | 48.5° | 59.2° |
C04 | C05 | C06 | H9 | 120.5° | 119.9° |
C04 | C05 | C06 | H10 | 120.4° | 119.9° |
C04 | C05 | C06 | O08 | 63.1° | 62.3° |
C04 | C05 | C06 | C07 | 55.6° | 57.7° |
C05 | C04 | C03 | H5 | 169.1° | 179.2° |
C05 | C04 | C03 | H6 | 72.1° | 60.8° |
C05 | C04 | H7 | H8 | 118.9° | 120.1° |
C04 | C05 | H9 | H10 | 118.6° | 120.2° |
C04 | C05 | C06 | H11 | 177.1° | 177.6° |
C03 | N02 | C01 | C07 | 131.1° | 124.2° |
C03 | N02 | C07 | C06 | 52.3° | 61.7° |
C03 | N02 | C01 | H2 | 180.0° | 64.0° |
C03 | N02 | C01 | H3 | 60.0° | 176.0° |
C03 | N02 | C01 | H4 | 60.0° | 56.0° |
N02 | C03 | H5 | H6 | 118.2° | 119.9° |
N02 | C03 | C04 | H7 | 168.9° | 179.1° |
N02 | C03 | C04 | H8 | 71.8° | 60.8° |
C03 | N02 | C07 | H12 | 172.5° | 58.3° |
C03 | N02 | C07 | H13 | 67.9° | 178.2° |
C05 | C06 | C07 | N02 | 55.0° | 59.2° |
C05 | C06 | O08 | C07 | 120.8° | 119.8° |
C05 | C06 | O08 | H11 | 119.6° | 120.0° |
C05 | C06 | O08 | C09 | 161.4° | 150.0° |
C05 | C06 | C07 | H11 | 122.2° | 119.9° |
C06 | C05 | C04 | H7 | 171.9° | 177.6° |
C06 | C05 | C04 | H8 | 68.8° | 62.3° |
C06 | C05 | H9 | H10 | 118.6° | 120.1° |
C05 | C06 | C07 | H12 | 175.2° | 60.8° |
C05 | C06 | C07 | H13 | 65.2° | 179.2° |
C01 | N02 | C07 | C06 | 177.1° | 174.2° |
N02 | C01 | H2 | H3 | 120.0° | 120.0° |
N02 | C01 | H2 | H4 | 120.0° | 120.0° |
N02 | C01 | H3 | H4 | 120.0° | 120.0° |
C01 | N02 | C03 | H5 | 58.3° | 54.1° |
C01 | N02 | C03 | H6 | 60.5° | 65.8° |
C01 | N02 | C07 | H12 | 56.9° | 65.8° |
C01 | N02 | C07 | H13 | 62.7° | 54.1° |
N02 | C07 | C06 | O08 | 62.4° | 60.8° |
N02 | C07 | C06 | H12 | 120.2° | 120.0° |
N02 | C07 | C06 | H13 | 120.2° | 120.0° |
C07 | N02 | C01 | H2 | 48.9° | 60.3° |
C07 | N02 | C01 | H3 | 168.9° | 59.8° |
C07 | N02 | C01 | H4 | 71.1° | 179.7° |
C07 | N02 | C03 | H5 | 170.4° | 178.2° |
C07 | N02 | C03 | H6 | 70.7° | 58.3° |
N02 | C07 | C06 | H11 | 177.2° | 179.1° |
N02 | C07 | H12 | H13 | 119.4° | 119.9° |
O15 | C14 | C13 | H15 | 180.0° | 180.0° |
C14 | O15 | C11 | C09 | 179.8° | 180.0° |
C14 | O15 | C11 | C12 | 0.3° | 0.4° |
O15 | C14 | C13 | C12 | 0.3° | 0.0° |
O15 | C14 | C13 | H1 | 179.7° | 179.8° |
C11 | O15 | C14 | C13 | 0.0° | 0.3° |
O15 | C11 | C09 | O08 | 0.2° | 0.5° |
O15 | C11 | C09 | C12 | 180.0° | 179.6° |
O15 | C11 | C12 | C13 | 0.4° | 0.4° |
O15 | C11 | C09 | O10 | 179.1° | 179.5° |
O15 | C11 | C12 | H14 | 179.6° | 179.6° |
C11 | O15 | C14 | H15 | 180.0° | 179.8° |
C14 | C13 | C12 | C11 | 0.4° | 0.2° |
C14 | C13 | C12 | H1 | 180.0° | 179.8° |
C14 | C13 | C12 | H14 | 179.6° | 179.7° |
O08 | C06 | C07 | H11 | 120.5° | 120.1° |
C06 | O08 | C09 | C11 | 179.1° | 180.0° |
C06 | O08 | C09 | O10 | 2.0° | 0.0° |
O08 | C06 | C05 | H9 | 176.5° | 177.8° |
O08 | C06 | C05 | H10 | 57.4° | 57.6° |
O08 | C06 | C07 | H12 | 57.8° | 179.2° |
O08 | C06 | C07 | H13 | 177.5° | 59.3° |
C09 | O08 | C06 | C07 | 77.8° | 90.2° |
O08 | C09 | C11 | O10 | 178.9° | 180.0° |
O08 | C09 | C11 | C12 | 179.9° | 180.0° |
C09 | O08 | C06 | H11 | 41.9° | 30.0° |
C07 | C06 | C05 | H9 | 64.9° | 62.3° |
C07 | C06 | C05 | H10 | 176.0° | 177.6° |
C06 | C07 | H12 | H13 | 119.5° | 120.0° |
C09 | C11 | C12 | C13 | 179.6° | 180.0° |
C09 | C11 | C12 | H14 | 0.3° | 0.1° |
C11 | C12 | C13 | H14 | 180.0° | 179.9° |
C12 | C11 | C09 | O10 | 1.0° | 0.1° |
C11 | C12 | C13 | H1 | 179.6° | 180.0° |
C12 | C13 | C14 | H15 | 179.7° | 180.0° |
H1 | C13 | C12 | H14 | 0.4° | 0.1° |
H1 | C13 | C14 | H15 | 0.3° | 0.2° |
H2 | C01 | H3 | H4 | 120.0° | 120.0° |
H5 | C03 | C04 | H7 | 70.6° | 60.9° |
H5 | C03 | C04 | H8 | 48.7° | 59.2° |
H6 | C03 | C04 | H7 | 48.3° | 59.1° |
H6 | C03 | C04 | H8 | 167.6° | 179.2° |
H7 | C04 | C05 | H9 | 51.5° | 57.7° |
H7 | C04 | C05 | H10 | 67.6° | 62.5° |
H8 | C04 | C05 | H9 | 170.8° | 177.8° |
H8 | C04 | C05 | H10 | 51.6° | 57.5° |
H9 | C05 | C06 | H11 | 56.7° | 57.7° |
H10 | C05 | C06 | H11 | 62.4° | 62.5° |
H11 | C06 | C07 | H12 | 62.7° | 59.1° |
H11 | C06 | C07 | H13 | 57.0° | 60.9° |