PWT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O6 | C26 | doub | 1.22Å | 1.31Å | |
O5 | C26 | sing | 1.35Å | 1.22Å | |
C26 | C25 | sing | 1.48Å | 1.51Å | |
O4 | C18 | doub | 1.21Å | 1.23Å | |
C24 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
C25 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
C18 | N7 | sing | 1.35Å | 1.34Å | |
C18 | C17 | sing | 1.51Å | 1.50Å | |
N8 | N7 | sing | 1.37Å | 1.38Å | |
N8 | C19 | sing | 1.47Å | 1.27Å | |
C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
C20 | C19 | sing | 1.51Å | 1.46Å | |
C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
C17 | C16 | sing | 1.53Å | 1.51Å | |
C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
C16 | C15 | sing | 1.53Å | 1.51Å | |
C15 | C14 | sing | 1.51Å | 1.51Å | |
C14 | O3 | doub | 1.21Å | 1.23Å | |
C14 | H1 | sing | 1.08Å | 1.08Å | |
C15 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C16 | H4 | sing | 1.09Å | 1.10Å | |
C16 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C17 | H7 | sing | 1.09Å | 1.10Å | |
C19 | H8 | sing | 1.09Å | 1.10Å | |
C19 | H9 | sing | 1.09Å | 1.10Å | |
C21 | H10 | sing | 1.08Å | 1.08Å | |
C22 | H11 | sing | 1.08Å | 1.08Å | |
O5 | H12 | sing | 0.97Å | 0.95Å | |
C23 | H13 | sing | 1.08Å | 1.08Å | |
C24 | H14 | sing | 1.08Å | 1.08Å | |
N7 | H15 | sing | 0.97Å | 1.00Å | |
N8 | H16 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O6 | C26 | O5 | 123.0° | 120.0° |
O6 | C26 | C25 | 116.3° | 120.0° |
O5 | C26 | C25 | 120.6° | 120.0° |
C26 | O5 | H12 | 109.5° | 117.0° |
C26 | C25 | C24 | 114.0° | 120.2° |
C26 | C25 | C20 | 127.2° | 120.1° |
O4 | C18 | N7 | 120.8° | 120.0° |
O4 | C18 | C17 | 124.0° | 120.0° |
C25 | C24 | C23 | 121.5° | 119.9° |
C24 | C25 | C20 | 118.8° | 119.7° |
C25 | C24 | H14 | 119.2° | 120.1° |
C24 | C23 | C22 | 119.9° | 120.2° |
C24 | C23 | H13 | 120.1° | 119.9° |
C23 | C24 | H14 | 119.3° | 120.1° |
C25 | C20 | C19 | 124.5° | 120.1° |
C25 | C20 | C21 | 118.6° | 119.9° |
N7 | C18 | C17 | 115.2° | 120.0° |
C18 | N7 | N8 | 121.9° | 120.0° |
C18 | N7 | H15 | 119.1° | 120.0° |
C18 | C17 | C16 | 109.8° | 109.5° |
C18 | C17 | H6 | 109.4° | 109.5° |
C18 | C17 | H7 | 109.4° | 109.5° |
N7 | N8 | C19 | 114.6° | 111.0° |
N8 | N7 | H15 | 119.0° | 120.0° |
N7 | N8 | H16 | 108.2° | 111.0° |
N8 | C19 | C20 | 122.0° | 109.5° |
N8 | C19 | H8 | 106.3° | 109.5° |
N8 | C19 | H9 | 106.3° | 109.5° |
C19 | N8 | H16 | 108.2° | 111.0° |
C23 | C22 | C21 | 119.7° | 120.3° |
C23 | C22 | H11 | 120.2° | 119.8° |
C22 | C23 | H13 | 120.1° | 119.9° |
C19 | C20 | C21 | 116.8° | 120.1° |
C20 | C19 | H8 | 106.2° | 109.5° |
C20 | C19 | H9 | 106.2° | 109.5° |
C20 | C21 | C22 | 121.5° | 120.1° |
C20 | C21 | H10 | 119.3° | 119.9° |
C17 | C16 | C15 | 113.5° | 109.5° |
C17 | C16 | H4 | 108.4° | 109.5° |
C17 | C16 | H5 | 108.5° | 109.4° |
C16 | C17 | H6 | 109.4° | 109.5° |
C16 | C17 | H7 | 109.4° | 109.4° |
C22 | C21 | H10 | 119.2° | 119.9° |
C21 | C22 | H11 | 120.2° | 119.9° |
C16 | C15 | C14 | 111.1° | 109.5° |
C16 | C15 | H2 | 109.1° | 109.5° |
C16 | C15 | H3 | 109.0° | 109.4° |
C15 | C16 | H4 | 108.5° | 109.5° |
C15 | C16 | H5 | 108.5° | 109.5° |
C15 | C14 | O3 | 121.9° | 120.0° |
C15 | C14 | H1 | 119.0° | 119.9° |
C14 | C15 | H2 | 109.1° | 109.5° |
C14 | C15 | H3 | 109.1° | 109.5° |
O3 | C14 | H1 | 119.0° | 120.1° |
H2 | C15 | H3 | 109.5° | 109.5° |
H4 | C16 | H5 | 109.5° | 109.5° |
H6 | C17 | H7 | 109.5° | 109.5° |
H8 | C19 | H9 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O6 | C26 | O5 | C25 | 176.1° | 180.0° |
O6 | C26 | C25 | C24 | 133.8° | 180.0° |
O6 | C26 | C25 | C20 | 48.4° | 0.5° |
O6 | C26 | O5 | H12 | 0.0° | 0.0° |
O5 | C26 | C25 | C24 | 42.5° | 0.0° |
O5 | C26 | C25 | C20 | 135.3° | 179.5° |
C26 | C25 | C24 | C20 | 178.0° | 179.5° |
C26 | C25 | C24 | C23 | 179.8° | 180.0° |
C26 | C25 | C20 | C19 | 1.9° | 0.3° |
C26 | C25 | C20 | C21 | 179.6° | 179.9° |
C25 | C26 | O5 | H12 | 176.0° | 180.0° |
C26 | C25 | C24 | H14 | 0.3° | 0.5° |
O4 | C18 | N7 | C17 | 177.9° | 180.0° |
O4 | C18 | N7 | N8 | 8.4° | 0.0° |
O4 | C18 | C17 | C16 | 131.6° | 0.0° |
O4 | C18 | C17 | H6 | 11.6° | 120.0° |
O4 | C18 | C17 | H7 | 108.4° | 119.9° |
O4 | C18 | N7 | H15 | 171.6° | 179.9° |
C25 | C24 | C23 | H14 | 180.0° | 179.5° |
C25 | C24 | C23 | C22 | 0.9° | 0.2° |
C24 | C25 | C20 | C19 | 179.7° | 179.8° |
C24 | C25 | C20 | C21 | 1.9° | 0.6° |
C25 | C24 | C23 | H13 | 179.1° | 179.8° |
C23 | C24 | C25 | C20 | 1.7° | 0.5° |
C24 | C23 | C22 | H13 | 180.0° | 180.0° |
C24 | C23 | C22 | C21 | 0.2° | 0.0° |
C24 | C23 | C22 | H11 | 179.8° | 180.0° |
C25 | C20 | C19 | N8 | 15.0° | 79.7° |
C25 | C20 | C19 | C21 | 178.5° | 179.7° |
C25 | C20 | C21 | C22 | 1.3° | 0.3° |
C25 | C20 | C19 | H8 | 136.7° | 160.3° |
C25 | C20 | C19 | H9 | 106.8° | 40.3° |
C25 | C20 | C21 | H10 | 178.7° | 179.8° |
C20 | C25 | C24 | H14 | 178.3° | 180.0° |
C18 | N7 | N8 | H15 | 180.0° | 180.0° |
C18 | N7 | N8 | C19 | 175.7° | 180.0° |
N7 | C18 | C17 | C16 | 46.2° | 180.0° |
N7 | C18 | C17 | H6 | 166.3° | 60.0° |
N7 | C18 | C17 | H7 | 73.8° | 60.0° |
C18 | N7 | N8 | H16 | 63.6° | 56.1° |
C17 | C18 | N7 | N8 | 169.5° | 180.0° |
C18 | C17 | C16 | H6 | 120.0° | 120.1° |
C18 | C17 | C16 | H7 | 120.0° | 120.0° |
C18 | C17 | C16 | C15 | 174.7° | 180.0° |
C18 | C17 | C16 | H4 | 54.1° | 59.9° |
C18 | C17 | C16 | H5 | 64.7° | 60.0° |
C18 | C17 | H6 | H7 | 119.8° | 120.0° |
C17 | C18 | N7 | H15 | 10.5° | 0.0° |
N7 | N8 | C19 | H16 | 120.7° | 123.9° |
N7 | N8 | C19 | C20 | 175.5° | 180.0° |
N7 | N8 | C19 | H8 | 62.8° | 60.0° |
N7 | N8 | C19 | H9 | 53.7° | 60.0° |
N8 | C19 | C20 | H8 | 121.7° | 120.0° |
N8 | C19 | C20 | H9 | 121.7° | 120.0° |
N8 | C19 | C20 | C21 | 166.6° | 100.0° |
N8 | C19 | H8 | H9 | 114.4° | 120.0° |
C19 | N8 | N7 | H15 | 4.3° | 0.0° |
C23 | C22 | C21 | C20 | 0.4° | 0.0° |
C23 | C22 | C21 | H11 | 180.0° | 179.9° |
C23 | C22 | C21 | H10 | 179.6° | 179.9° |
C22 | C23 | C24 | H14 | 179.1° | 179.7° |
C19 | C20 | C21 | C22 | 179.8° | 180.0° |
C20 | C19 | H8 | H9 | 114.3° | 120.0° |
C19 | C20 | C21 | H10 | 0.2° | 0.1° |
C20 | C19 | N8 | H16 | 54.7° | 56.1° |
C20 | C21 | C22 | H10 | 180.0° | 179.9° |
C21 | C20 | C19 | H8 | 44.8° | 20.1° |
C21 | C20 | C19 | H9 | 71.7° | 140.0° |
C20 | C21 | C22 | H11 | 179.6° | 179.9° |
C17 | C16 | C15 | H4 | 120.6° | 120.0° |
C17 | C16 | C15 | H5 | 120.6° | 120.0° |
C17 | C16 | C15 | C14 | 178.4° | 180.0° |
C17 | C16 | C15 | H2 | 61.4° | 59.9° |
C17 | C16 | C15 | H3 | 58.2° | 60.0° |
C17 | C16 | H4 | H5 | 118.2° | 119.9° |
C16 | C17 | H6 | H7 | 119.9° | 119.9° |
C21 | C22 | C23 | H13 | 179.7° | 180.0° |
C16 | C15 | C14 | H2 | 120.2° | 120.0° |
C16 | C15 | C14 | H3 | 120.2° | 120.0° |
C16 | C15 | C14 | O3 | 122.7° | 125.0° |
C16 | C15 | C14 | H1 | 57.3° | 55.3° |
C16 | C15 | H2 | H3 | 119.3° | 119.9° |
C15 | C16 | H4 | H5 | 118.2° | 120.0° |
C15 | C16 | C17 | H6 | 65.3° | 59.9° |
C15 | C16 | C17 | H7 | 54.7° | 60.0° |
C15 | C14 | O3 | H1 | 180.0° | 179.7° |
C14 | C15 | H2 | H3 | 119.3° | 120.0° |
C14 | C15 | C16 | H4 | 57.8° | 60.0° |
C14 | C15 | C16 | H5 | 61.0° | 60.0° |
O3 | C14 | C15 | H2 | 117.1° | 115.0° |
O3 | C14 | C15 | H3 | 2.5° | 5.1° |
H1 | C14 | C15 | H2 | 63.0° | 64.7° |
H1 | C14 | C15 | H3 | 177.5° | 175.2° |
H2 | C15 | C16 | H4 | 178.1° | 180.0° |
H2 | C15 | C16 | H5 | 59.2° | 60.0° |
H3 | C15 | C16 | H4 | 62.4° | 60.0° |
H3 | C15 | C16 | H5 | 178.8° | 180.0° |
H4 | C16 | C17 | H6 | 174.1° | 180.0° |
H4 | C16 | C17 | H7 | 65.9° | 60.1° |
H5 | C16 | C17 | H6 | 55.3° | 60.1° |
H5 | C16 | C17 | H7 | 175.3° | 180.0° |
H8 | C19 | N8 | H16 | 176.4° | 63.9° |
H9 | C19 | N8 | H16 | 67.0° | 176.1° |
H10 | C21 | C22 | H11 | 0.4° | 0.0° |
H11 | C22 | C23 | H13 | 0.2° | 0.0° |
H13 | C23 | C24 | H14 | 0.9° | 0.3° |
H15 | N7 | N8 | H16 | 116.4° | 123.9° |