XW3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N17 | C16 | sing | 1.47Å | 1.45Å | |
C16 | C15 | sing | 1.53Å | 1.53Å | |
C16 | C18 | sing | 1.53Å | 1.53Å | |
C15 | O14 | sing | 1.43Å | 1.44Å | |
C18 | O19 | sing | 1.43Å | 1.43Å | |
CL28 | C27 | sing | 1.74Å | 1.73Å | |
O14 | C13 | sing | 1.43Å | 1.44Å | |
C31 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
C31 | N30 | sing | 1.32Å | 1.35Å | Aromatic |
O19 | C13 | sing | 1.43Å | 1.44Å | |
C32 | C33 | sing | 1.39Å | 1.39Å | Aromatic |
N30 | C29 | doub | 1.33Å | 1.35Å | Aromatic |
C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
C26 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
C27 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
C13 | C12 | sing | 1.53Å | 1.52Å | |
C33 | C34 | doub | 1.39Å | 1.39Å | Aromatic |
C29 | C34 | sing | 1.40Å | 1.39Å | Aromatic |
C29 | C25 | sing | 1.48Å | 1.46Å | |
C34 | F35 | sing | 1.35Å | 1.33Å | |
C25 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
O10 | C9 | doub | 1.22Å | 1.22Å | |
C12 | N11 | sing | 1.47Å | 1.44Å | |
C22 | C8 | sing | 1.48Å | 1.48Å | |
C22 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
C9 | N11 | sing | 1.35Å | 1.40Å | |
C9 | C8 | sing | 1.46Å | 1.50Å | |
N11 | C20 | sing | 1.37Å | 1.43Å | |
C8 | C7 | doub | 1.37Å | 1.34Å | |
C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
C7 | C6 | sing | 1.41Å | 1.46Å | |
C20 | N21 | doub | 1.33Å | 1.36Å | Aromatic |
C20 | C6 | sing | 1.41Å | 1.38Å | Aromatic |
N21 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
C6 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
C3 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
C3 | N2 | sing | 1.38Å | 1.41Å | |
C5 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
C1 | N2 | sing | 1.47Å | 1.45Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C7 | H4 | sing | 1.08Å | 1.08Å | |
C12 | H5 | sing | 1.09Å | 1.10Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
C15 | H8 | sing | 1.09Å | 1.10Å | |
C15 | H9 | sing | 1.09Å | 1.10Å | |
C16 | H10 | sing | 1.09Å | 1.10Å | |
C24 | H11 | sing | 1.08Å | 1.08Å | |
C31 | H12 | sing | 1.08Å | 1.08Å | |
C32 | H13 | sing | 1.08Å | 1.08Å | |
C33 | H14 | sing | 1.08Å | 1.08Å | |
N2 | H15 | sing | 0.97Å | 1.00Å | |
C5 | H16 | sing | 1.08Å | 1.08Å | |
N17 | H17 | sing | 1.01Å | 1.00Å | |
N17 | H18 | sing | 1.01Å | 1.00Å | |
C18 | H20 | sing | 1.09Å | 1.10Å | |
C18 | H21 | sing | 1.09Å | 1.10Å | |
C23 | H22 | sing | 1.08Å | 1.08Å | |
C26 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N17 | C16 | C15 | 108.8° | 109.6° |
N17 | C16 | C18 | 107.9° | 109.5° |
N17 | C16 | H10 | 111.7° | 109.7° |
C16 | N17 | H17 | 109.5° | 111.0° |
C16 | N17 | H18 | 109.5° | 111.0° |
C15 | C16 | C18 | 107.4° | 108.9° |
C16 | C15 | O14 | 112.9° | 108.9° |
C16 | C15 | H8 | 108.6° | 109.6° |
C16 | C15 | H9 | 108.6° | 109.6° |
C15 | C16 | H10 | 110.4° | 109.6° |
C16 | C18 | O19 | 112.7° | 108.9° |
C18 | C16 | H10 | 110.5° | 109.6° |
C16 | C18 | H20 | 108.7° | 109.6° |
C16 | C18 | H21 | 108.7° | 109.6° |
C15 | O14 | C13 | 115.4° | 113.8° |
O14 | C15 | H8 | 108.6° | 109.6° |
O14 | C15 | H9 | 108.6° | 109.6° |
C18 | O19 | C13 | 113.7° | 113.8° |
O19 | C18 | H20 | 108.7° | 109.6° |
O19 | C18 | H21 | 108.7° | 109.5° |
CL28 | C27 | C26 | 120.2° | 120.0° |
CL28 | C27 | C22 | 119.2° | 120.1° |
O14 | C13 | O19 | 110.5° | 109.4° |
O14 | C13 | C12 | 110.8° | 109.5° |
O14 | C13 | H7 | 109.2° | 109.5° |
C32 | C31 | N30 | 124.6° | 120.9° |
C31 | C32 | C33 | 117.2° | 119.4° |
C32 | C31 | H12 | 117.7° | 119.5° |
C31 | C32 | H13 | 121.4° | 120.3° |
C31 | N30 | C29 | 117.0° | 121.7° |
N30 | C31 | H12 | 117.7° | 119.6° |
O19 | C13 | C12 | 108.7° | 109.5° |
O19 | C13 | H7 | 109.3° | 109.4° |
C32 | C33 | C34 | 119.5° | 118.5° |
C33 | C32 | H13 | 121.4° | 120.3° |
C32 | C33 | H14 | 120.3° | 120.8° |
N30 | C29 | C34 | 122.1° | 120.5° |
N30 | C29 | C25 | 114.5° | 119.8° |
C27 | C26 | C25 | 120.2° | 120.0° |
C26 | C27 | C22 | 120.6° | 119.9° |
C27 | C26 | H23 | 119.9° | 120.0° |
C26 | C25 | C29 | 120.1° | 120.0° |
C26 | C25 | C24 | 119.2° | 120.0° |
C25 | C26 | H23 | 119.9° | 120.0° |
C27 | C22 | C8 | 121.2° | 120.0° |
C27 | C22 | C23 | 119.3° | 120.0° |
C13 | C12 | N11 | 111.5° | 109.5° |
C13 | C12 | H5 | 108.9° | 109.5° |
C13 | C12 | H6 | 108.9° | 109.5° |
C12 | C13 | H7 | 108.2° | 109.5° |
C33 | C34 | C29 | 119.7° | 119.0° |
C33 | C34 | F35 | 118.8° | 120.5° |
C34 | C33 | H14 | 120.2° | 120.7° |
C34 | C29 | C25 | 123.4° | 119.7° |
C29 | C34 | F35 | 121.6° | 120.5° |
C29 | C25 | C24 | 120.7° | 120.0° |
C25 | C24 | C23 | 120.7° | 120.0° |
C25 | C24 | H11 | 119.6° | 119.9° |
O10 | C9 | N11 | 123.3° | 119.8° |
O10 | C9 | C8 | 119.4° | 119.9° |
C12 | N11 | C9 | 117.3° | 119.6° |
C12 | N11 | C20 | 120.0° | 119.7° |
N11 | C12 | H5 | 109.0° | 109.5° |
N11 | C12 | H6 | 109.0° | 109.4° |
C8 | C22 | C23 | 119.5° | 120.0° |
C22 | C8 | C9 | 119.5° | 120.3° |
C22 | C8 | C7 | 120.4° | 120.3° |
C22 | C23 | C24 | 120.0° | 120.0° |
C22 | C23 | H22 | 120.0° | 120.0° |
N11 | C9 | C8 | 117.3° | 120.3° |
C9 | N11 | C20 | 122.7° | 120.7° |
C9 | C8 | C7 | 120.1° | 119.5° |
N11 | C20 | N21 | 121.8° | 120.9° |
N11 | C20 | C6 | 117.8° | 120.4° |
C8 | C7 | C6 | 120.4° | 118.9° |
C8 | C7 | H4 | 119.8° | 120.5° |
C23 | C24 | H11 | 119.7° | 120.0° |
C24 | C23 | H22 | 120.0° | 120.0° |
C7 | C6 | C20 | 121.8° | 120.2° |
C7 | C6 | C5 | 122.7° | 121.2° |
C6 | C7 | H4 | 119.8° | 120.5° |
N21 | C20 | C6 | 120.4° | 118.7° |
C20 | N21 | C3 | 120.7° | 120.6° |
C20 | C6 | C5 | 115.5° | 118.6° |
N21 | C3 | N4 | 121.6° | 122.4° |
N21 | C3 | N2 | 122.7° | 118.8° |
C6 | C5 | N4 | 124.8° | 118.6° |
C6 | C5 | H16 | 117.6° | 120.7° |
N4 | C3 | N2 | 115.7° | 118.8° |
C3 | N4 | C5 | 117.0° | 121.2° |
C3 | N2 | C1 | 115.1° | 120.0° |
C3 | N2 | H15 | 108.0° | 120.0° |
N4 | C5 | H16 | 117.6° | 120.7° |
N2 | C1 | H1 | 109.5° | 109.5° |
N2 | C1 | H2 | 109.5° | 109.5° |
N2 | C1 | H3 | 109.5° | 109.4° |
C1 | N2 | H15 | 108.1° | 120.0° |
H1 | C1 | H2 | 109.5° | 109.5° |
H1 | C1 | H3 | 109.5° | 109.5° |
H2 | C1 | H3 | 109.4° | 109.5° |
H5 | C12 | H6 | 109.5° | 109.5° |
H8 | C15 | H9 | 109.5° | 109.6° |
H17 | N17 | H18 | 109.5° | 111.0° |
H20 | C18 | H21 | 109.5° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N17 | C16 | C15 | C18 | 116.5° | 119.8° |
N17 | C16 | C15 | H10 | 122.9° | 120.4° |
N17 | C16 | C18 | H10 | 122.4° | 120.3° |
N17 | C16 | C15 | O14 | 165.5° | 174.3° |
N17 | C16 | C18 | O19 | 168.8° | 174.4° |
N17 | C16 | C15 | H8 | 74.0° | 65.8° |
N17 | C16 | C15 | H9 | 45.0° | 54.4° |
C16 | N17 | H17 | H18 | 120.0° | 124.0° |
N17 | C16 | C18 | H20 | 48.3° | 54.5° |
N17 | C16 | C18 | H21 | 70.7° | 65.9° |
C15 | C16 | C18 | H10 | 120.5° | 119.9° |
C16 | C15 | O14 | H8 | 120.5° | 119.8° |
C16 | C15 | O14 | H9 | 120.5° | 119.9° |
C15 | C16 | C18 | O19 | 51.7° | 54.6° |
C16 | C15 | O14 | C13 | 52.0° | 58.0° |
C16 | C15 | H8 | H9 | 118.5° | 120.3° |
C15 | C16 | N17 | H17 | 180.0° | 180.0° |
C15 | C16 | N17 | H18 | 60.0° | 56.1° |
C15 | C16 | C18 | H20 | 68.8° | 65.3° |
C15 | C16 | C18 | H21 | 172.2° | 174.3° |
C18 | C16 | C15 | O14 | 48.9° | 54.5° |
C16 | C18 | O19 | H20 | 120.5° | 119.9° |
C16 | C18 | O19 | H21 | 120.5° | 119.8° |
C16 | C18 | O19 | C13 | 57.0° | 58.0° |
C18 | C16 | C15 | H8 | 169.5° | 174.4° |
C18 | C16 | C15 | H9 | 71.5° | 65.3° |
C18 | C16 | N17 | H17 | 63.8° | 60.6° |
C18 | C16 | N17 | H18 | 56.2° | 63.3° |
C16 | C18 | H20 | H21 | 118.5° | 120.3° |
C15 | O14 | C13 | O19 | 52.8° | 58.8° |
C15 | O14 | C13 | C12 | 173.4° | 178.8° |
C15 | O14 | C13 | H7 | 67.5° | 61.1° |
O14 | C15 | H8 | H9 | 118.4° | 120.3° |
O14 | C15 | C16 | H10 | 71.6° | 65.3° |
C18 | O19 | C13 | O14 | 54.9° | 58.8° |
C18 | O19 | C13 | C12 | 176.8° | 178.8° |
C18 | O19 | C13 | H7 | 65.3° | 61.2° |
O19 | C18 | C16 | H10 | 68.8° | 65.3° |
O19 | C18 | H20 | H21 | 118.6° | 120.2° |
CL28 | C27 | C26 | C22 | 178.3° | 179.9° |
CL28 | C27 | C26 | C25 | 179.6° | 179.9° |
CL28 | C27 | C22 | C8 | 0.3° | 0.0° |
CL28 | C27 | C22 | C23 | 179.3° | 179.8° |
CL28 | C27 | C26 | H23 | 0.4° | 0.1° |
O14 | C13 | O19 | C12 | 121.8° | 120.0° |
O14 | C13 | O19 | H7 | 120.2° | 119.9° |
O14 | C13 | C12 | H7 | 119.7° | 120.0° |
O14 | C13 | C12 | N11 | 31.6° | 60.0° |
O14 | C13 | C12 | H5 | 151.9° | 60.0° |
O14 | C13 | C12 | H6 | 88.7° | 179.9° |
C13 | O14 | C15 | H8 | 172.5° | 177.8° |
C13 | O14 | C15 | H9 | 68.5° | 61.9° |
C32 | C31 | N30 | H12 | 180.0° | 179.7° |
C31 | C32 | C33 | H13 | 180.0° | 179.9° |
C32 | C31 | N30 | C29 | 1.0° | 0.0° |
C31 | C32 | C33 | C34 | 0.3° | 0.0° |
C31 | C32 | C33 | H14 | 179.7° | 179.9° |
N30 | C31 | C32 | C33 | 0.8° | 0.0° |
C31 | N30 | C29 | C34 | 0.1° | 0.0° |
C31 | N30 | C29 | C25 | 177.9° | 180.0° |
N30 | C31 | C32 | H13 | 179.2° | 179.9° |
O19 | C13 | C12 | H7 | 118.6° | 120.0° |
O19 | C13 | C12 | N11 | 153.3° | 60.0° |
O19 | C13 | C12 | H5 | 86.4° | 180.0° |
O19 | C13 | C12 | H6 | 33.0° | 60.0° |
C13 | O19 | C18 | H20 | 63.4° | 61.9° |
C13 | O19 | C18 | H21 | 177.5° | 177.8° |
C32 | C33 | C34 | H14 | 180.0° | 179.9° |
C32 | C33 | C34 | C29 | 1.1° | 0.0° |
C32 | C33 | C34 | F35 | 179.1° | 180.0° |
C33 | C32 | C31 | H12 | 179.2° | 179.7° |
N30 | C29 | C25 | C26 | 66.0° | 144.7° |
N30 | C29 | C34 | C33 | 0.9° | 0.0° |
N30 | C29 | C34 | C25 | 177.8° | 180.0° |
N30 | C29 | C34 | F35 | 179.3° | 180.0° |
N30 | C29 | C25 | C24 | 111.6° | 35.0° |
C29 | N30 | C31 | H12 | 179.0° | 179.7° |
C27 | C26 | C25 | H23 | 180.0° | 179.9° |
C27 | C26 | C25 | C29 | 178.4° | 180.0° |
C27 | C26 | C25 | C24 | 0.8° | 0.3° |
C26 | C27 | C22 | C8 | 178.0° | 179.9° |
C26 | C27 | C22 | C23 | 0.9° | 0.2° |
C25 | C26 | C27 | C22 | 1.3° | 0.1° |
C26 | C25 | C29 | C34 | 116.0° | 35.3° |
C26 | C25 | C29 | C24 | 177.5° | 179.7° |
C26 | C25 | C24 | C23 | 0.1° | 0.3° |
C26 | C25 | C24 | H11 | 179.9° | 179.7° |
C27 | C22 | C8 | C23 | 179.0° | 179.8° |
C27 | C22 | C8 | C9 | 64.2° | 75.2° |
C27 | C22 | C8 | C7 | 113.8° | 104.7° |
C27 | C22 | C23 | C24 | 0.2° | 0.2° |
C27 | C22 | C23 | H22 | 179.9° | 179.8° |
C22 | C27 | C26 | H23 | 178.7° | 180.0° |
C13 | C12 | N11 | H5 | 120.3° | 120.0° |
C13 | C12 | N11 | H6 | 120.3° | 120.0° |
C13 | C12 | N11 | C9 | 95.6° | 90.0° |
C13 | C12 | N11 | C20 | 84.0° | 90.0° |
C13 | C12 | H5 | H6 | 119.1° | 120.0° |
C33 | C34 | C29 | F35 | 179.7° | 180.0° |
C33 | C34 | C29 | C25 | 178.8° | 180.0° |
C34 | C33 | C32 | H13 | 179.7° | 179.9° |
C34 | C29 | C25 | C24 | 66.4° | 145.0° |
C29 | C34 | C33 | H14 | 178.9° | 179.9° |
C25 | C29 | C34 | F35 | 1.5° | 0.1° |
C29 | C25 | C24 | C23 | 177.6° | 179.9° |
C29 | C25 | C24 | H11 | 2.4° | 0.0° |
C29 | C25 | C26 | H23 | 1.6° | 0.1° |
F35 | C34 | C33 | H14 | 0.8° | 0.1° |
C25 | C24 | C23 | C22 | 0.3° | 0.0° |
C25 | C24 | C23 | H11 | 180.0° | 179.9° |
C25 | C24 | C23 | H22 | 179.7° | 180.0° |
C24 | C25 | C26 | H23 | 179.1° | 179.8° |
O10 | C9 | N11 | C12 | 0.0° | 0.0° |
O10 | C9 | C8 | C22 | 1.6° | 0.0° |
O10 | C9 | N11 | C8 | 178.5° | 180.0° |
O10 | C9 | N11 | C20 | 179.6° | 180.0° |
O10 | C9 | C8 | C7 | 179.6° | 180.0° |
C12 | N11 | C9 | C20 | 179.6° | 180.0° |
C12 | N11 | C9 | C8 | 178.5° | 180.0° |
C12 | N11 | C20 | N21 | 1.4° | 0.3° |
C12 | N11 | C20 | C6 | 179.7° | 180.0° |
N11 | C12 | H5 | H6 | 119.1° | 120.0° |
N11 | C12 | C13 | H7 | 88.1° | 180.0° |
C22 | C8 | C9 | N11 | 177.0° | 180.0° |
C22 | C8 | C9 | C7 | 178.0° | 180.0° |
C8 | C22 | C23 | C24 | 178.8° | 180.0° |
C22 | C8 | C7 | C6 | 178.3° | 180.0° |
C22 | C8 | C7 | H4 | 1.7° | 0.1° |
C8 | C22 | C23 | H22 | 1.2° | 0.0° |
C23 | C22 | C8 | C9 | 114.8° | 105.0° |
C23 | C22 | C8 | C7 | 67.2° | 75.0° |
C22 | C23 | C24 | H22 | 180.0° | 180.0° |
C22 | C23 | C24 | H11 | 179.7° | 179.9° |
N11 | C9 | C8 | C7 | 1.0° | 0.0° |
C9 | N11 | C20 | N21 | 179.0° | 179.7° |
C9 | N11 | C20 | C6 | 0.1° | 0.0° |
C9 | N11 | C12 | H5 | 144.1° | 30.0° |
C9 | N11 | C12 | H6 | 24.7° | 150.0° |
C8 | C9 | N11 | C20 | 1.1° | 0.0° |
C9 | C8 | C7 | C6 | 0.3° | 0.0° |
C9 | C8 | C7 | H4 | 179.7° | 179.9° |
N11 | C20 | C6 | C7 | 1.4° | 0.0° |
N11 | C20 | N21 | C6 | 178.9° | 179.7° |
N11 | C20 | N21 | C3 | 179.6° | 179.7° |
N11 | C20 | C6 | C5 | 179.6° | 180.0° |
C20 | N11 | C12 | H5 | 36.3° | 150.0° |
C20 | N11 | C12 | H6 | 155.7° | 30.0° |
C8 | C7 | C6 | H4 | 180.0° | 180.0° |
C8 | C7 | C6 | C20 | 1.6° | 0.0° |
C8 | C7 | C6 | C5 | 179.6° | 180.0° |
C7 | C6 | C20 | N21 | 179.6° | 179.7° |
C7 | C6 | C20 | C5 | 178.1° | 180.0° |
C7 | C6 | C5 | N4 | 178.9° | 180.0° |
C7 | C6 | C5 | H16 | 1.1° | 0.1° |
N21 | C20 | C6 | C5 | 1.5° | 0.3° |
C20 | N21 | C3 | N4 | 0.8° | 0.6° |
C20 | N21 | C3 | N2 | 179.6° | 179.7° |
C6 | C20 | N21 | C3 | 0.8° | 0.6° |
C20 | C6 | C5 | N4 | 0.8° | 0.1° |
C20 | C6 | C7 | H4 | 178.5° | 180.0° |
C20 | C6 | C5 | H16 | 179.2° | 179.9° |
N21 | C3 | N4 | N2 | 179.7° | 179.7° |
N21 | C3 | N4 | C5 | 1.4° | 0.3° |
N21 | C3 | N2 | C1 | 0.4° | 179.7° |
N21 | C3 | N2 | H15 | 121.2° | 0.3° |
C6 | C5 | N4 | C3 | 0.6° | 0.1° |
C6 | C5 | N4 | H16 | 180.0° | 179.9° |
C5 | C6 | C7 | H4 | 0.5° | 0.0° |
N4 | C3 | N2 | C1 | 180.0° | 0.0° |
N4 | C3 | N2 | H15 | 59.1° | 180.0° |
C3 | N4 | C5 | H16 | 179.4° | 179.9° |
N2 | C3 | N4 | C5 | 178.9° | 180.0° |
C3 | N2 | C1 | H15 | 120.8° | 179.9° |
C3 | N2 | C1 | H1 | 180.0° | 60.0° |
C3 | N2 | C1 | H2 | 60.0° | 180.0° |
C3 | N2 | C1 | H3 | 60.0° | 60.0° |
N2 | C1 | H1 | H2 | 120.0° | 120.0° |
N2 | C1 | H1 | H3 | 120.0° | 120.0° |
N2 | C1 | H2 | H3 | 120.0° | 120.0° |
H1 | C1 | H2 | H3 | 120.0° | 120.0° |
H1 | C1 | N2 | H15 | 59.2° | 119.9° |
H2 | C1 | N2 | H15 | 179.2° | 0.1° |
H3 | C1 | N2 | H15 | 60.8° | 120.0° |
H5 | C12 | C13 | H7 | 32.2° | 60.0° |
H6 | C12 | C13 | H7 | 151.6° | 60.0° |
H8 | C15 | C16 | H10 | 48.9° | 54.5° |
H9 | C15 | C16 | H10 | 167.9° | 174.8° |
H10 | C16 | N17 | H17 | 57.9° | 59.7° |
H10 | C16 | N17 | H18 | 177.9° | 176.4° |
H10 | C16 | C18 | H20 | 170.7° | 174.8° |
H10 | C16 | C18 | H21 | 51.6° | 54.5° |
H11 | C24 | C23 | H22 | 0.3° | 0.1° |
H12 | C31 | C32 | H13 | 0.8° | 0.3° |
H13 | C32 | C33 | H14 | 0.3° | 0.0° |