POW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C23 | N24 | sing | 1.47Å | 1.48Å | |
C23 | C12 | sing | 1.53Å | 1.53Å | |
C28 | C29 | sing | 1.53Å | 1.53Å | |
C28 | C27 | sing | 1.53Å | 1.52Å | |
C25 | N24 | sing | 1.47Å | 1.48Å | |
C25 | C26 | sing | 1.53Å | 1.53Å | |
C29 | N24 | sing | 1.47Å | 1.48Å | |
C11 | C12 | sing | 1.53Å | 1.53Å | |
C11 | O10 | sing | 1.45Å | 1.43Å | |
C12 | O13 | sing | 1.45Å | 1.44Å | |
C26 | C27 | sing | 1.53Å | 1.52Å | |
O10 | C8 | sing | 1.35Å | 1.46Å | |
O9 | C8 | doub | 1.21Å | 1.22Å | |
C8 | N1 | sing | 1.35Å | 1.34Å | |
O13 | C14 | sing | 1.35Å | 1.46Å | |
N1 | C2 | sing | 1.40Å | 1.36Å | |
C14 | O15 | doub | 1.22Å | 1.23Å | |
C14 | N16 | sing | 1.35Å | 1.34Å | |
C7 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
N16 | C17 | sing | 1.40Å | 1.36Å | |
C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
C17 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | H1 | sing | 1.08Å | 1.08Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C11 | H4 | sing | 1.09Å | 1.10Å | |
C11 | H5 | sing | 1.09Å | 1.10Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
C18 | H7 | sing | 1.08Å | 1.08Å | |
C19 | H8 | sing | 1.08Å | 1.08Å | |
C20 | H9 | sing | 1.08Å | 1.08Å | |
C21 | H10 | sing | 1.08Å | 1.08Å | |
C22 | H11 | sing | 1.08Å | 1.08Å | |
C23 | H12 | sing | 1.09Å | 1.10Å | |
C23 | H13 | sing | 1.09Å | 1.10Å | |
C25 | H14 | sing | 1.09Å | 1.10Å | |
C25 | H15 | sing | 1.09Å | 1.10Å | |
C26 | H16 | sing | 1.09Å | 1.10Å | |
C26 | H17 | sing | 1.09Å | 1.10Å | |
C27 | H18 | sing | 1.09Å | 1.10Å | |
C27 | H19 | sing | 1.09Å | 1.10Å | |
C28 | H20 | sing | 1.09Å | 1.10Å | |
C28 | H21 | sing | 1.09Å | 1.10Å | |
C29 | H22 | sing | 1.09Å | 1.10Å | |
C29 | H23 | sing | 1.09Å | 1.10Å | |
C6 | H24 | sing | 1.08Å | 1.08Å | |
C7 | H25 | sing | 1.08Å | 1.08Å | |
N1 | H26 | sing | 0.97Å | 1.00Å | |
N16 | H27 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N24 | C23 | C12 | 110.3° | 109.4° |
C23 | N24 | C25 | 111.0° | 111.0° |
C23 | N24 | C29 | 109.5° | 111.0° |
N24 | C23 | H12 | 109.3° | 109.5° |
N24 | C23 | H13 | 109.3° | 109.5° |
C23 | C12 | C11 | 107.8° | 109.5° |
C23 | C12 | O13 | 106.6° | 109.5° |
C23 | C12 | H6 | 108.4° | 109.5° |
C12 | C23 | H12 | 109.2° | 109.4° |
C12 | C23 | H13 | 109.3° | 109.4° |
C29 | C28 | C27 | 111.0° | 109.3° |
C28 | C29 | N24 | 112.8° | 109.6° |
C29 | C28 | H20 | 109.1° | 109.5° |
C29 | C28 | H21 | 109.1° | 109.5° |
C28 | C29 | H22 | 108.6° | 109.4° |
C28 | C29 | H23 | 108.6° | 109.5° |
C28 | C27 | C26 | 111.2° | 109.2° |
C28 | C27 | H18 | 109.0° | 109.5° |
C28 | C27 | H19 | 109.0° | 109.5° |
C27 | C28 | H20 | 109.1° | 109.5° |
C27 | C28 | H21 | 109.1° | 109.5° |
N24 | C25 | C26 | 109.7° | 109.6° |
C25 | N24 | C29 | 111.6° | 111.2° |
N24 | C25 | H14 | 109.4° | 109.4° |
N24 | C25 | H15 | 109.4° | 109.4° |
C25 | C26 | C27 | 111.4° | 109.3° |
C26 | C25 | H14 | 109.4° | 109.5° |
C26 | C25 | H15 | 109.4° | 109.5° |
C25 | C26 | H16 | 109.0° | 109.5° |
C25 | C26 | H17 | 109.0° | 109.5° |
N24 | C29 | H22 | 108.6° | 109.4° |
N24 | C29 | H23 | 108.6° | 109.5° |
C12 | C11 | O10 | 113.1° | 109.5° |
C11 | C12 | O13 | 115.6° | 109.4° |
C12 | C11 | H4 | 108.5° | 109.5° |
C12 | C11 | H5 | 108.5° | 109.5° |
C11 | C12 | H6 | 108.5° | 109.5° |
C11 | O10 | C8 | 117.2° | 117.0° |
O10 | C11 | H4 | 108.5° | 109.4° |
O10 | C11 | H5 | 108.6° | 109.4° |
C12 | O13 | C14 | 120.0° | 117.0° |
O13 | C12 | H6 | 109.7° | 109.5° |
C27 | C26 | H16 | 109.0° | 109.5° |
C27 | C26 | H17 | 109.0° | 109.5° |
C26 | C27 | H18 | 109.0° | 109.6° |
C26 | C27 | H19 | 109.1° | 109.5° |
O10 | C8 | O9 | 117.3° | 120.0° |
O10 | C8 | N1 | 118.4° | 120.0° |
O9 | C8 | N1 | 124.4° | 120.0° |
C8 | N1 | C2 | 123.3° | 120.0° |
C8 | N1 | H26 | 118.3° | 120.0° |
O13 | C14 | O15 | 118.8° | 120.0° |
O13 | C14 | N16 | 117.4° | 120.0° |
N1 | C2 | C7 | 121.1° | 120.1° |
N1 | C2 | C3 | 119.2° | 120.0° |
C2 | N1 | H26 | 118.3° | 120.0° |
O15 | C14 | N16 | 123.8° | 120.0° |
C14 | N16 | C17 | 122.6° | 120.0° |
C14 | N16 | H27 | 118.7° | 120.0° |
C2 | C7 | C6 | 120.7° | 119.9° |
C7 | C2 | C3 | 119.7° | 119.9° |
C2 | C7 | H25 | 119.6° | 120.1° |
C7 | C6 | C5 | 119.4° | 120.0° |
C7 | C6 | H24 | 120.3° | 120.0° |
C6 | C7 | H25 | 119.6° | 120.0° |
C2 | C3 | C4 | 119.8° | 119.9° |
C2 | C3 | H1 | 120.1° | 120.1° |
N16 | C17 | C18 | 119.6° | 120.1° |
N16 | C17 | C22 | 120.9° | 120.1° |
C17 | N16 | H27 | 118.7° | 119.9° |
C6 | C5 | C4 | 120.4° | 120.2° |
C6 | C5 | H3 | 119.8° | 119.9° |
C5 | C6 | H24 | 120.3° | 120.0° |
C3 | C4 | C5 | 119.9° | 120.1° |
C4 | C3 | H1 | 120.1° | 120.0° |
C3 | C4 | H2 | 120.1° | 120.0° |
C18 | C17 | C22 | 119.5° | 119.8° |
C17 | C18 | C19 | 120.3° | 119.9° |
C17 | C18 | H7 | 119.8° | 120.1° |
C17 | C22 | C21 | 120.4° | 120.0° |
C17 | C22 | H11 | 119.8° | 120.0° |
C5 | C4 | H2 | 120.0° | 120.0° |
C4 | C5 | H3 | 119.8° | 119.9° |
C18 | C19 | C20 | 119.7° | 120.0° |
C19 | C18 | H7 | 119.9° | 120.0° |
C18 | C19 | H8 | 120.1° | 120.0° |
C22 | C21 | C20 | 119.6° | 120.1° |
C22 | C21 | H10 | 120.2° | 119.9° |
C21 | C22 | H11 | 119.8° | 120.0° |
C19 | C20 | C21 | 120.4° | 120.2° |
C20 | C19 | H8 | 120.1° | 120.0° |
C19 | C20 | H9 | 119.8° | 119.9° |
C21 | C20 | H9 | 119.8° | 120.0° |
C20 | C21 | H10 | 120.2° | 120.0° |
H4 | C11 | H5 | 109.5° | 109.5° |
H12 | C23 | H13 | 109.4° | 109.5° |
H14 | C25 | H15 | 109.5° | 109.4° |
H16 | C26 | H17 | 109.4° | 109.6° |
H18 | C27 | H19 | 109.4° | 109.6° |
H20 | C28 | H21 | 109.4° | 109.5° |
H22 | C29 | H23 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N24 | C23 | C12 | H12 | 120.2° | 120.0° |
N24 | C23 | C12 | H13 | 120.2° | 120.0° |
C23 | N24 | C29 | C28 | 139.4° | 174.2° |
C23 | N24 | C25 | C29 | 122.4° | 124.1° |
C23 | N24 | C25 | C26 | 173.0° | 174.2° |
N24 | C23 | C12 | C11 | 95.2° | 175.0° |
N24 | C23 | C12 | O13 | 29.5° | 65.0° |
N24 | C23 | C12 | H6 | 147.5° | 55.0° |
N24 | C23 | H12 | H13 | 119.6° | 120.1° |
C23 | N24 | C25 | H14 | 67.0° | 54.1° |
C23 | N24 | C25 | H15 | 53.0° | 65.8° |
C23 | N24 | C29 | H22 | 18.9° | 65.8° |
C23 | N24 | C29 | H23 | 100.1° | 54.1° |
C12 | C23 | N24 | C25 | 105.0° | 170.0° |
C12 | C23 | N24 | C29 | 131.4° | 65.8° |
C23 | C12 | C11 | O13 | 119.1° | 120.0° |
C23 | C12 | C11 | H6 | 117.2° | 120.0° |
C23 | C12 | C11 | O10 | 172.5° | 55.0° |
C23 | C12 | O13 | H6 | 117.2° | 120.0° |
C23 | C12 | O13 | C14 | 153.9° | 90.0° |
C23 | C12 | C11 | H4 | 67.0° | 65.0° |
C23 | C12 | C11 | H5 | 51.9° | 174.9° |
C12 | C23 | H12 | H13 | 119.6° | 120.0° |
C29 | C28 | C27 | H20 | 120.2° | 120.0° |
C29 | C28 | C27 | H21 | 120.3° | 119.9° |
C28 | C29 | N24 | C25 | 16.2° | 61.7° |
C28 | C29 | N24 | H22 | 120.5° | 120.0° |
C28 | C29 | N24 | H23 | 120.5° | 120.0° |
C29 | C28 | C27 | C26 | 56.4° | 57.7° |
C29 | C28 | C27 | H18 | 63.9° | 62.3° |
C29 | C28 | C27 | H19 | 176.7° | 177.6° |
C29 | C28 | H20 | H21 | 119.3° | 120.1° |
C28 | C29 | H22 | H23 | 118.5° | 120.0° |
C28 | C27 | C26 | C25 | 9.4° | 57.7° |
C27 | C28 | C29 | N24 | 43.5° | 59.2° |
C28 | C27 | C26 | H18 | 120.3° | 119.9° |
C28 | C27 | C26 | H19 | 120.3° | 119.9° |
C28 | C27 | C26 | H16 | 110.9° | 177.6° |
C28 | C27 | C26 | H17 | 129.7° | 62.3° |
C28 | C27 | H18 | H19 | 119.2° | 120.2° |
C27 | C28 | H20 | H21 | 119.3° | 120.1° |
C27 | C28 | C29 | H22 | 164.0° | 60.8° |
C27 | C28 | C29 | H23 | 77.0° | 179.2° |
N24 | C25 | C26 | H14 | 120.0° | 120.0° |
N24 | C25 | C26 | H15 | 120.0° | 120.0° |
N24 | C25 | C26 | C27 | 50.0° | 59.2° |
C25 | N24 | C23 | H12 | 15.2° | 70.1° |
C25 | N24 | C23 | H13 | 134.9° | 50.0° |
N24 | C25 | H14 | H15 | 119.9° | 119.9° |
N24 | C25 | C26 | H16 | 170.3° | 179.1° |
N24 | C25 | C26 | H17 | 70.3° | 60.8° |
C25 | N24 | C29 | H22 | 104.4° | 58.3° |
C25 | N24 | C29 | H23 | 136.7° | 178.3° |
C26 | C25 | N24 | C29 | 64.6° | 61.7° |
C25 | C26 | C27 | H16 | 120.3° | 119.9° |
C25 | C26 | C27 | H17 | 120.3° | 119.9° |
C26 | C25 | H14 | H15 | 119.9° | 120.0° |
C25 | C26 | H16 | H17 | 119.1° | 120.1° |
C25 | C26 | C27 | H18 | 110.9° | 62.2° |
C25 | C26 | C27 | H19 | 129.7° | 177.6° |
C29 | N24 | C23 | H12 | 108.4° | 54.2° |
C29 | N24 | C23 | H13 | 11.3° | 174.3° |
C29 | N24 | C25 | H14 | 55.4° | 178.2° |
C29 | N24 | C25 | H15 | 175.3° | 58.3° |
N24 | C29 | C28 | H20 | 163.7° | 179.1° |
N24 | C29 | C28 | H21 | 76.7° | 60.7° |
N24 | C29 | H22 | H23 | 118.4° | 120.0° |
C12 | C11 | O10 | H4 | 120.5° | 120.0° |
C12 | C11 | O10 | H5 | 120.6° | 120.0° |
C11 | C12 | O13 | H6 | 123.1° | 120.0° |
C12 | C11 | O10 | C8 | 142.6° | 180.0° |
C11 | C12 | O13 | C14 | 34.2° | 150.0° |
C12 | C11 | H4 | H5 | 118.3° | 120.1° |
C11 | C12 | C23 | H12 | 25.0° | 55.0° |
C11 | C12 | C23 | H13 | 144.7° | 65.0° |
O10 | C11 | C12 | O13 | 68.4° | 65.0° |
C11 | O10 | C8 | O9 | 13.2° | 0.1° |
C11 | O10 | C8 | N1 | 166.8° | 180.0° |
O10 | C11 | H4 | H5 | 118.4° | 120.0° |
O10 | C11 | C12 | H6 | 55.2° | 175.0° |
C12 | O13 | C14 | O15 | 78.9° | 0.0° |
C12 | O13 | C14 | N16 | 102.7° | 180.0° |
O13 | C12 | C11 | H4 | 52.1° | 175.0° |
O13 | C12 | C11 | H5 | 171.0° | 54.9° |
O13 | C12 | C23 | H12 | 149.7° | 175.0° |
O13 | C12 | C23 | H13 | 90.7° | 55.0° |
C27 | C26 | C25 | H14 | 70.0° | 179.2° |
C27 | C26 | C25 | H15 | 170.0° | 60.8° |
C27 | C26 | H16 | H17 | 119.1° | 120.1° |
C26 | C27 | H18 | H19 | 119.2° | 120.1° |
C26 | C27 | C28 | H20 | 176.7° | 177.6° |
C26 | C27 | C28 | H21 | 63.8° | 62.2° |
O10 | C8 | O9 | N1 | 179.9° | 179.9° |
O10 | C8 | N1 | C2 | 157.1° | 175.4° |
C8 | O10 | C11 | H4 | 22.1° | 60.0° |
C8 | O10 | C11 | H5 | 96.8° | 60.0° |
O10 | C8 | N1 | H26 | 22.8° | 4.6° |
O9 | C8 | N1 | C2 | 22.9° | 4.5° |
O9 | C8 | N1 | H26 | 157.1° | 175.5° |
C8 | N1 | C2 | H26 | 180.0° | 180.0° |
C8 | N1 | C2 | C7 | 55.5° | 144.5° |
C8 | N1 | C2 | C3 | 125.4° | 35.8° |
O13 | C14 | O15 | N16 | 178.2° | 180.0° |
O13 | C14 | N16 | C17 | 134.8° | 175.5° |
C14 | O13 | C12 | H6 | 88.9° | 30.1° |
O13 | C14 | N16 | H27 | 45.2° | 4.5° |
N1 | C2 | C7 | C3 | 179.1° | 179.8° |
N1 | C2 | C7 | C6 | 179.8° | 179.7° |
N1 | C2 | C3 | C4 | 179.4° | 179.7° |
N1 | C2 | C3 | H1 | 0.5° | 0.3° |
N1 | C2 | C7 | H25 | 0.2° | 0.2° |
O15 | C14 | N16 | C17 | 43.5° | 4.5° |
O15 | C14 | N16 | H27 | 136.5° | 175.5° |
C14 | N16 | C17 | H27 | 180.0° | 180.0° |
C14 | N16 | C17 | C18 | 129.8° | 144.3° |
C14 | N16 | C17 | C22 | 51.3° | 35.9° |
C2 | C7 | C6 | H25 | 180.0° | 179.9° |
C2 | C7 | C6 | C5 | 0.4° | 0.1° |
C7 | C2 | C3 | C4 | 0.3° | 0.0° |
C7 | C2 | C3 | H1 | 179.6° | 180.0° |
C2 | C7 | C6 | H24 | 179.6° | 180.0° |
C7 | C2 | N1 | H26 | 124.5° | 35.5° |
C6 | C7 | C2 | C3 | 0.7° | 0.0° |
C7 | C6 | C5 | H24 | 180.0° | 179.9° |
C7 | C6 | C5 | C4 | 0.3° | 0.1° |
C7 | C6 | C5 | H3 | 179.7° | 180.0° |
C2 | C3 | C4 | H1 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.4° | 0.1° |
C2 | C3 | C4 | H2 | 179.6° | 180.0° |
C3 | C2 | C7 | H25 | 179.3° | 180.0° |
C3 | C2 | N1 | H26 | 54.5° | 144.2° |
N16 | C17 | C18 | C22 | 178.9° | 179.8° |
N16 | C17 | C18 | C19 | 179.2° | 179.8° |
N16 | C17 | C22 | C21 | 179.9° | 179.8° |
N16 | C17 | C18 | H7 | 0.8° | 0.3° |
N16 | C17 | C22 | H11 | 0.1° | 0.2° |
C6 | C5 | C4 | C3 | 0.7° | 0.1° |
C6 | C5 | C4 | H3 | 180.0° | 179.9° |
C6 | C5 | C4 | H2 | 179.3° | 179.9° |
C5 | C6 | C7 | H25 | 179.6° | 180.0° |
C3 | C4 | C5 | H2 | 180.0° | 180.0° |
C3 | C4 | C5 | H3 | 179.3° | 180.0° |
C17 | C18 | C19 | H7 | 180.0° | 180.0° |
C18 | C17 | C22 | C21 | 1.0° | 0.0° |
C17 | C18 | C19 | C20 | 0.3° | 0.0° |
C17 | C18 | C19 | H8 | 179.7° | 180.0° |
C18 | C17 | C22 | H11 | 179.0° | 180.0° |
C18 | C17 | N16 | H27 | 50.2° | 35.8° |
C22 | C17 | C18 | C19 | 0.2° | 0.0° |
C17 | C22 | C21 | H11 | 180.0° | 180.0° |
C17 | C22 | C21 | C20 | 1.2° | 0.0° |
C22 | C17 | C18 | H7 | 179.8° | 179.9° |
C17 | C22 | C21 | H10 | 178.8° | 180.0° |
C22 | C17 | N16 | H27 | 128.7° | 144.0° |
C5 | C4 | C3 | H1 | 179.6° | 180.0° |
C4 | C5 | C6 | H24 | 179.7° | 180.0° |
C18 | C19 | C20 | H8 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 0.1° | 0.0° |
C18 | C19 | C20 | H9 | 179.9° | 180.0° |
C22 | C21 | C20 | C19 | 0.6° | 0.0° |
C22 | C21 | C20 | H10 | 180.0° | 180.0° |
C22 | C21 | C20 | H9 | 179.4° | 180.0° |
C19 | C20 | C21 | H9 | 180.0° | 180.0° |
C20 | C19 | C18 | H7 | 179.7° | 180.0° |
C19 | C20 | C21 | H10 | 179.4° | 180.0° |
C21 | C20 | C19 | H8 | 179.9° | 180.0° |
C20 | C21 | C22 | H11 | 178.8° | 180.0° |
H1 | C3 | C4 | H2 | 0.4° | 0.0° |
H2 | C4 | C5 | H3 | 0.7° | 0.0° |
H3 | C5 | C6 | H24 | 0.3° | 0.1° |
H4 | C11 | C12 | H6 | 175.8° | 55.1° |
H5 | C11 | C12 | H6 | 65.3° | 65.0° |
H6 | C12 | C23 | H12 | 92.3° | 65.0° |
H6 | C12 | C23 | H13 | 27.4° | 175.0° |
H7 | C18 | C19 | H8 | 0.3° | 0.1° |
H8 | C19 | C20 | H9 | 0.1° | 0.0° |
H9 | C20 | C21 | H10 | 0.6° | 0.0° |
H10 | C21 | C22 | H11 | 1.2° | 0.1° |
H14 | C25 | C26 | H16 | 50.3° | 60.9° |
H14 | C25 | C26 | H17 | 169.7° | 59.3° |
H15 | C25 | C26 | H16 | 69.7° | 59.1° |
H15 | C25 | C26 | H17 | 49.8° | 179.2° |
H16 | C26 | C27 | H18 | 128.8° | 57.7° |
H16 | C26 | C27 | H19 | 9.3° | 62.5° |
H17 | C26 | C27 | H18 | 9.4° | 177.8° |
H17 | C26 | C27 | H19 | 110.1° | 57.6° |
H18 | C27 | C28 | H20 | 56.4° | 57.7° |
H18 | C27 | C28 | H21 | 175.9° | 177.8° |
H19 | C27 | C28 | H20 | 63.0° | 62.5° |
H19 | C27 | C28 | H21 | 56.5° | 57.7° |
H20 | C28 | C29 | H22 | 75.7° | 59.1° |
H20 | C28 | C29 | H23 | 43.2° | 60.8° |
H21 | C28 | C29 | H22 | 43.8° | 179.3° |
H21 | C28 | C29 | H23 | 162.8° | 59.3° |
H24 | C6 | C7 | H25 | 0.4° | 0.1° |