W8Y
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
C25 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
C24 | N23 | doub | 1.32Å | 1.33Å | Aromatic |
C26 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
N23 | C21 | sing | 1.32Å | 1.33Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
C20 | C19 | sing | 1.51Å | 1.54Å | |
C21 | C22 | sing | 1.51Å | 1.53Å | |
C19 | N18 | sing | 1.47Å | 1.44Å | |
C22 | N18 | sing | 1.47Å | 1.45Å | |
N18 | C16 | sing | 1.35Å | 1.41Å | |
C01 | N02 | sing | 1.47Å | 1.45Å | |
C16 | O17 | doub | 1.22Å | 1.21Å | |
C16 | C15 | sing | 1.47Å | 1.52Å | |
O14 | C13 | sing | 1.36Å | 1.41Å | |
N02 | N03 | sing | 1.40Å | 1.36Å | Aromatic |
N02 | C06 | sing | 1.36Å | 1.32Å | Aromatic |
C15 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
C15 | C08 | sing | 1.41Å | 1.39Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
N07 | C08 | sing | 1.39Å | 1.45Å | |
N07 | C06 | sing | 1.39Å | 1.44Å | |
C08 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
N03 | C04 | doub | 1.32Å | 1.32Å | Aromatic |
C06 | C05 | doub | 1.36Å | 1.37Å | Aromatic |
C12 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
C09 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
C10 | O11 | sing | 1.36Å | 1.39Å | |
C04 | C05 | sing | 1.41Å | 1.39Å | Aromatic |
C04 | C27 | sing | 1.48Å | 1.50Å | |
C28 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
C27 | C32 | sing | 1.39Å | 1.38Å | Aromatic |
C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
C32 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
C22 | H1 | sing | 1.09Å | 1.10Å | |
C22 | H2 | sing | 1.09Å | 1.10Å | |
C24 | H3 | sing | 1.08Å | 1.08Å | |
C09 | H4 | sing | 1.08Å | 1.08Å | |
C31 | H5 | sing | 1.08Å | 1.08Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C01 | H7 | sing | 1.09Å | 1.10Å | |
C01 | H8 | sing | 1.09Å | 1.10Å | |
O14 | H9 | sing | 0.97Å | 0.95Å | |
C26 | H10 | sing | 1.08Å | 1.08Å | |
C29 | H11 | sing | 1.08Å | 1.08Å | |
C05 | H12 | sing | 1.08Å | 1.08Å | |
C12 | H13 | sing | 1.08Å | 1.08Å | |
C19 | H14 | sing | 1.09Å | 1.10Å | |
C19 | H15 | sing | 1.09Å | 1.10Å | |
C25 | H16 | sing | 1.08Å | 1.08Å | |
C28 | H17 | sing | 1.08Å | 1.08Å | |
C30 | H18 | sing | 1.08Å | 1.08Å | |
C32 | H19 | sing | 1.08Å | 1.08Å | |
N07 | H20 | sing | 0.97Å | 1.00Å | |
O11 | H21 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C24 | C25 | C26 | 119.3° | 119.1° |
C25 | C24 | N23 | 122.3° | 120.8° |
C25 | C24 | H3 | 118.8° | 119.6° |
C24 | C25 | H16 | 120.3° | 120.5° |
C25 | C26 | C20 | 117.1° | 118.4° |
C25 | C26 | H10 | 121.5° | 120.8° |
C26 | C25 | H16 | 120.4° | 120.5° |
C24 | N23 | C21 | 119.8° | 121.9° |
N23 | C24 | H3 | 118.8° | 119.6° |
C26 | C20 | C21 | 120.0° | 119.5° |
C26 | C20 | C19 | 131.1° | 131.5° |
C20 | C26 | H10 | 121.5° | 120.8° |
N23 | C21 | C20 | 121.5° | 120.3° |
N23 | C21 | C22 | 130.0° | 131.0° |
C21 | C20 | C19 | 108.9° | 109.0° |
C20 | C21 | C22 | 108.5° | 108.7° |
C20 | C19 | N18 | 104.7° | 107.6° |
C20 | C19 | H14 | 110.6° | 109.8° |
C20 | C19 | H15 | 110.6° | 109.8° |
C21 | C22 | N18 | 105.0° | 107.8° |
C21 | C22 | H1 | 110.6° | 109.8° |
C21 | C22 | H2 | 110.6° | 109.9° |
C19 | N18 | C22 | 111.3° | 106.9° |
C19 | N18 | C16 | 123.7° | 126.6° |
N18 | C19 | H14 | 110.7° | 109.8° |
N18 | C19 | H15 | 110.6° | 109.8° |
C22 | N18 | C16 | 125.0° | 126.6° |
N18 | C22 | H1 | 110.6° | 109.8° |
N18 | C22 | H2 | 110.6° | 109.8° |
N18 | C16 | O17 | 120.5° | 119.9° |
N18 | C16 | C15 | 117.8° | 120.0° |
C01 | N02 | N03 | 122.2° | 126.0° |
C01 | N02 | C06 | 127.5° | 125.9° |
N02 | C01 | H6 | 109.5° | 109.5° |
N02 | C01 | H7 | 109.5° | 109.5° |
N02 | C01 | H8 | 109.5° | 109.4° |
O17 | C16 | C15 | 121.7° | 120.0° |
C16 | C15 | C13 | 119.3° | 120.2° |
C16 | C15 | C08 | 119.5° | 120.2° |
O14 | C13 | C15 | 120.7° | 120.1° |
O14 | C13 | C12 | 120.3° | 120.1° |
C13 | O14 | H9 | 109.5° | 114.1° |
N03 | N02 | C06 | 110.3° | 108.1° |
N02 | N03 | C04 | 107.1° | 108.3° |
N02 | C06 | N07 | 126.0° | 126.2° |
N02 | C06 | C05 | 107.8° | 107.7° |
C13 | C15 | C08 | 121.2° | 119.6° |
C15 | C13 | C12 | 119.0° | 119.8° |
C15 | C08 | N07 | 120.1° | 120.1° |
C15 | C08 | C09 | 120.1° | 119.8° |
C13 | C12 | C10 | 119.7° | 120.2° |
C13 | C12 | H13 | 120.1° | 119.9° |
C08 | N07 | C06 | 122.0° | 120.0° |
N07 | C08 | C09 | 119.9° | 120.1° |
C08 | N07 | H20 | 119.0° | 120.0° |
N07 | C06 | C05 | 126.2° | 126.2° |
C06 | N07 | H20 | 119.0° | 120.0° |
C08 | C09 | C10 | 118.8° | 120.1° |
C08 | C09 | H4 | 120.6° | 119.9° |
N03 | C04 | C05 | 109.1° | 108.2° |
N03 | C04 | C27 | 122.4° | 125.9° |
C06 | C05 | C04 | 105.7° | 107.8° |
C06 | C05 | H12 | 127.2° | 126.1° |
C12 | C10 | C09 | 121.2° | 120.4° |
C12 | C10 | O11 | 118.6° | 119.8° |
C10 | C12 | H13 | 120.1° | 119.9° |
C09 | C10 | O11 | 120.2° | 119.8° |
C10 | C09 | H4 | 120.6° | 119.9° |
C10 | O11 | H21 | 109.5° | 114.0° |
C05 | C04 | C27 | 128.4° | 125.9° |
C04 | C05 | H12 | 127.2° | 126.1° |
C04 | C27 | C28 | 117.1° | 120.1° |
C04 | C27 | C32 | 120.8° | 120.1° |
C27 | C28 | C29 | 118.9° | 119.9° |
C28 | C27 | C32 | 122.1° | 119.8° |
C27 | C28 | H17 | 120.5° | 120.1° |
C28 | C29 | C30 | 119.4° | 120.1° |
C28 | C29 | H11 | 120.3° | 120.0° |
C29 | C28 | H17 | 120.5° | 120.0° |
C27 | C32 | C31 | 118.5° | 119.8° |
C27 | C32 | H19 | 120.7° | 120.2° |
C29 | C30 | C31 | 121.0° | 120.3° |
C30 | C29 | H11 | 120.3° | 119.9° |
C29 | C30 | H18 | 119.5° | 119.9° |
C32 | C31 | C30 | 120.1° | 120.1° |
C32 | C31 | H5 | 120.0° | 119.9° |
C31 | C32 | H19 | 120.7° | 120.0° |
C30 | C31 | H5 | 119.9° | 120.0° |
C31 | C30 | H18 | 119.5° | 119.9° |
H1 | C22 | H2 | 109.5° | 109.8° |
H6 | C01 | H7 | 109.5° | 109.5° |
H6 | C01 | H8 | 109.4° | 109.5° |
H7 | C01 | H8 | 109.5° | 109.5° |
H14 | C19 | H15 | 109.5° | 110.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C24 | C25 | C26 | H16 | 180.0° | 179.9° |
C25 | C24 | N23 | H3 | 180.0° | 179.6° |
C24 | C25 | C26 | C20 | 0.5° | 0.0° |
C25 | C24 | N23 | C21 | 0.7° | 0.4° |
C24 | C25 | C26 | H10 | 179.6° | 179.9° |
C26 | C25 | C24 | N23 | 1.0° | 0.2° |
C25 | C26 | C20 | H10 | 180.0° | 180.0° |
C25 | C26 | C20 | C21 | 0.3° | 0.0° |
C25 | C26 | C20 | C19 | 179.6° | 179.7° |
C26 | C25 | C24 | H3 | 179.0° | 179.7° |
C24 | N23 | C21 | C20 | 0.1° | 0.4° |
C24 | N23 | C21 | C22 | 179.6° | 179.5° |
N23 | C24 | C25 | H16 | 179.0° | 180.0° |
C26 | C20 | C21 | N23 | 0.7° | 0.2° |
C26 | C20 | C21 | C19 | 179.4° | 179.8° |
C26 | C20 | C21 | C22 | 179.2° | 179.7° |
C26 | C20 | C19 | N18 | 173.4° | 179.7° |
C26 | C20 | C19 | H14 | 54.1° | 60.8° |
C26 | C20 | C19 | H15 | 67.4° | 60.2° |
C20 | C26 | C25 | H16 | 179.5° | 179.8° |
N23 | C21 | C20 | C22 | 179.8° | 180.0° |
N23 | C21 | C20 | C19 | 179.9° | 180.0° |
N23 | C21 | C22 | N18 | 172.5° | 180.0° |
N23 | C21 | C22 | H1 | 68.2° | 60.4° |
N23 | C21 | C22 | H2 | 53.3° | 60.5° |
C21 | N23 | C24 | H3 | 179.3° | 180.0° |
C21 | C20 | C19 | N18 | 7.3° | 0.0° |
C20 | C21 | C22 | N18 | 7.7° | 0.0° |
C20 | C21 | C22 | H1 | 111.6° | 119.5° |
C20 | C21 | C22 | H2 | 126.9° | 119.6° |
C21 | C20 | C26 | H10 | 179.6° | 180.0° |
C21 | C20 | C19 | H14 | 126.5° | 119.5° |
C21 | C20 | C19 | H15 | 112.0° | 119.5° |
C19 | C20 | C21 | C22 | 0.3° | 0.0° |
C20 | C19 | N18 | H14 | 119.3° | 119.5° |
C20 | C19 | N18 | H15 | 119.2° | 119.5° |
C20 | C19 | N18 | C22 | 12.5° | 0.0° |
C20 | C19 | N18 | C16 | 166.9° | 179.9° |
C19 | C20 | C26 | H10 | 0.3° | 0.3° |
C20 | C19 | H14 | H15 | 122.2° | 120.9° |
C21 | C22 | N18 | C19 | 12.7° | 0.0° |
C21 | C22 | N18 | H1 | 119.3° | 119.6° |
C21 | C22 | N18 | H2 | 119.3° | 119.6° |
C21 | C22 | N18 | C16 | 166.7° | 179.9° |
C21 | C22 | H1 | H2 | 122.1° | 121.0° |
C19 | N18 | C22 | C16 | 179.4° | 179.9° |
C19 | N18 | C16 | O17 | 0.5° | 0.0° |
C19 | N18 | C16 | C15 | 179.4° | 179.9° |
C19 | N18 | C22 | H1 | 106.6° | 119.6° |
C19 | N18 | C22 | H2 | 132.0° | 119.6° |
N18 | C19 | H14 | H15 | 122.2° | 120.9° |
C22 | N18 | C16 | O17 | 178.8° | 179.9° |
C22 | N18 | C16 | C15 | 1.3° | 0.0° |
N18 | C22 | H1 | H2 | 122.1° | 120.7° |
C22 | N18 | C19 | H14 | 131.7° | 119.5° |
C22 | N18 | C19 | H15 | 106.7° | 119.5° |
N18 | C16 | O17 | C15 | 179.9° | 180.0° |
N18 | C16 | C15 | C13 | 109.4° | 90.0° |
N18 | C16 | C15 | C08 | 70.0° | 90.1° |
C16 | N18 | C22 | H1 | 74.0° | 60.5° |
C16 | N18 | C22 | H2 | 47.4° | 60.3° |
C16 | N18 | C19 | H14 | 47.7° | 60.4° |
C16 | N18 | C19 | H15 | 73.9° | 60.6° |
C01 | N02 | N03 | C06 | 178.6° | 179.8° |
C01 | N02 | C06 | N07 | 0.1° | 0.2° |
C01 | N02 | N03 | C04 | 179.1° | 180.0° |
C01 | N02 | C06 | C05 | 179.0° | 179.9° |
N02 | C01 | H6 | H7 | 120.0° | 120.0° |
N02 | C01 | H6 | H8 | 120.0° | 119.9° |
N02 | C01 | H7 | H8 | 120.0° | 120.0° |
O17 | C16 | C15 | C13 | 70.7° | 90.0° |
O17 | C16 | C15 | C08 | 109.9° | 89.9° |
C16 | C15 | C13 | O14 | 0.7° | 0.3° |
C16 | C15 | C13 | C08 | 179.4° | 179.9° |
C16 | C15 | C13 | C12 | 178.6° | 179.9° |
C16 | C15 | C08 | N07 | 0.8° | 0.1° |
C16 | C15 | C08 | C09 | 178.5° | 180.0° |
O14 | C13 | C15 | C12 | 177.9° | 179.8° |
O14 | C13 | C15 | C08 | 179.9° | 179.8° |
O14 | C13 | C12 | C10 | 179.2° | 179.7° |
O14 | C13 | C12 | H13 | 0.8° | 0.1° |
N03 | N02 | C06 | N07 | 178.7° | 180.0° |
N03 | N02 | C06 | C05 | 0.5° | 0.4° |
N02 | N03 | C04 | C05 | 0.2° | 0.0° |
N02 | N03 | C04 | C27 | 179.7° | 179.7° |
N03 | N02 | C01 | H6 | 0.0° | 90.0° |
N03 | N02 | C01 | H7 | 120.0° | 150.0° |
N03 | N02 | C01 | H8 | 120.0° | 30.0° |
N02 | C06 | N07 | C08 | 79.0° | 173.0° |
N02 | C06 | N07 | C05 | 179.0° | 179.6° |
C06 | N02 | N03 | C04 | 0.5° | 0.2° |
N02 | C06 | C05 | C04 | 0.4° | 0.4° |
C06 | N02 | C01 | H6 | 178.4° | 89.7° |
C06 | N02 | C01 | H7 | 58.3° | 30.3° |
C06 | N02 | C01 | H8 | 61.7° | 150.3° |
N02 | C06 | C05 | H12 | 179.6° | 179.6° |
N02 | C06 | N07 | H20 | 101.0° | 7.0° |
C13 | C15 | C08 | N07 | 178.6° | 180.0° |
C13 | C15 | C08 | C09 | 2.1° | 0.0° |
C15 | C13 | C12 | C10 | 1.3° | 0.1° |
C15 | C13 | O14 | H9 | 180.0° | 90.2° |
C15 | C13 | C12 | H13 | 178.7° | 180.0° |
C08 | C15 | C13 | C12 | 2.0° | 0.0° |
C15 | C08 | N07 | C09 | 179.3° | 180.0° |
C15 | C08 | N07 | C06 | 176.4° | 139.0° |
C15 | C08 | C09 | C10 | 1.6° | 0.0° |
C15 | C08 | C09 | H4 | 178.4° | 180.0° |
C15 | C08 | N07 | H20 | 3.6° | 41.0° |
C13 | C12 | C10 | H13 | 180.0° | 179.9° |
C13 | C12 | C10 | C09 | 0.8° | 0.1° |
C13 | C12 | C10 | O11 | 179.6° | 180.0° |
C12 | C13 | O14 | H9 | 2.1° | 89.9° |
C08 | N07 | C06 | H20 | 180.0° | 180.0° |
C08 | N07 | C06 | C05 | 102.0° | 6.6° |
N07 | C08 | C09 | C10 | 179.2° | 180.0° |
N07 | C08 | C09 | H4 | 0.9° | 0.0° |
C06 | N07 | C08 | C09 | 4.3° | 41.0° |
N07 | C06 | C05 | C04 | 178.8° | 180.0° |
N07 | C06 | C05 | H12 | 1.2° | 0.1° |
C08 | C09 | C10 | C12 | 0.9° | 0.0° |
C08 | C09 | C10 | H4 | 180.0° | 180.0° |
C08 | C09 | C10 | O11 | 179.7° | 180.0° |
C09 | C08 | N07 | H20 | 175.7° | 139.0° |
N03 | C04 | C05 | C06 | 0.1° | 0.2° |
N03 | C04 | C05 | C27 | 179.5° | 179.7° |
N03 | C04 | C27 | C28 | 24.2° | 180.0° |
N03 | C04 | C27 | C32 | 156.7° | 0.3° |
N03 | C04 | C05 | H12 | 179.9° | 179.7° |
C06 | C05 | C04 | H12 | 180.0° | 180.0° |
C06 | C05 | C04 | C27 | 179.4° | 179.9° |
C05 | C06 | N07 | H20 | 78.1° | 173.4° |
C12 | C10 | C09 | O11 | 178.8° | 179.9° |
C12 | C10 | C09 | H4 | 179.1° | 180.0° |
C12 | C10 | O11 | H21 | 180.0° | 90.0° |
C09 | C10 | C12 | H13 | 179.2° | 180.0° |
C09 | C10 | O11 | H21 | 1.1° | 90.0° |
O11 | C10 | C09 | H4 | 0.2° | 0.0° |
O11 | C10 | C12 | H13 | 0.4° | 0.1° |
C05 | C04 | C27 | C28 | 155.2° | 0.3° |
C05 | C04 | C27 | C32 | 23.9° | 180.0° |
C04 | C27 | C28 | C32 | 179.1° | 179.7° |
C04 | C27 | C28 | C29 | 179.6° | 180.0° |
C04 | C27 | C32 | C31 | 179.6° | 179.9° |
C27 | C04 | C05 | H12 | 0.7° | 0.0° |
C04 | C27 | C28 | H17 | 0.4° | 0.1° |
C04 | C27 | C32 | H19 | 0.4° | 0.0° |
C27 | C28 | C29 | H17 | 180.0° | 180.0° |
C27 | C28 | C29 | C30 | 0.1° | 0.1° |
C28 | C27 | C32 | C31 | 0.5° | 0.3° |
C27 | C28 | C29 | H11 | 179.9° | 179.6° |
C28 | C27 | C32 | H19 | 179.5° | 179.6° |
C29 | C28 | C27 | C32 | 0.4° | 0.3° |
C28 | C29 | C30 | H11 | 180.0° | 179.6° |
C28 | C29 | C30 | C31 | 0.5° | 0.4° |
C28 | C29 | C30 | H18 | 179.5° | 179.7° |
C27 | C32 | C31 | H19 | 180.0° | 179.9° |
C27 | C32 | C31 | C30 | 0.1° | 0.1° |
C27 | C32 | C31 | H5 | 179.9° | 180.0° |
C32 | C27 | C28 | H17 | 179.6° | 179.8° |
C29 | C30 | C31 | C32 | 0.4° | 0.4° |
C29 | C30 | C31 | H18 | 180.0° | 179.9° |
C29 | C30 | C31 | H5 | 179.6° | 179.7° |
C30 | C29 | C28 | H17 | 179.9° | 179.9° |
C32 | C31 | C30 | H5 | 180.0° | 179.9° |
C32 | C31 | C30 | H18 | 179.6° | 179.7° |
C31 | C30 | C29 | H11 | 179.5° | 180.0° |
C30 | C31 | C32 | H19 | 179.9° | 180.0° |
H3 | C24 | C25 | H16 | 1.0° | 0.4° |
H5 | C31 | C30 | H18 | 0.4° | 0.2° |
H5 | C31 | C32 | H19 | 0.1° | 0.1° |
H6 | C01 | H7 | H8 | 120.0° | 120.0° |
H10 | C26 | C25 | H16 | 0.4° | 0.2° |
H11 | C29 | C28 | H17 | 0.1° | 0.3° |
H11 | C29 | C30 | H18 | 0.5° | 0.1° |