KNT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C18 | sing | 1.51Å | 1.51Å | |
C18 | C17 | sing | 1.53Å | 1.53Å | |
C17 | C16 | sing | 1.53Å | 1.52Å | |
C16 | C15 | sing | 1.53Å | 1.51Å | |
C15 | O3 | sing | 1.43Å | 1.44Å | |
O3 | C14 | sing | 1.36Å | 1.38Å | |
C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
C14 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
N2 | N3 | doub | 1.29Å | 1.31Å | Aromatic |
N2 | N1 | sing | 1.29Å | 1.34Å | Aromatic |
C26 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
N3 | N4 | sing | 1.29Å | 1.34Å | Aromatic |
C11 | C | sing | 1.48Å | 1.50Å | |
N1 | C9 | sing | 1.36Å | 1.34Å | Aromatic |
N4 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
C9 | C8 | sing | 1.47Å | 1.45Å | |
C | N | sing | 1.35Å | 1.36Å | |
C | O | doub | 1.22Å | 1.23Å | |
N | C1 | sing | 1.40Å | 1.42Å | |
O2 | C8 | sing | 1.34Å | 1.38Å | |
O2 | C10 | sing | 1.35Å | 1.38Å | |
C8 | C7 | doub | 1.36Å | 1.41Å | |
C1 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
C10 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
C7 | C6 | sing | 1.42Å | 1.40Å | |
C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
C5 | C6 | sing | 1.48Å | 1.49Å | |
C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
C6 | O1 | doub | 1.22Å | 1.27Å | |
C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
C15 | H5 | sing | 1.09Å | 1.10Å | |
C15 | H6 | sing | 1.09Å | 1.10Å | |
C17 | H7 | sing | 1.09Å | 1.10Å | |
C17 | H8 | sing | 1.09Å | 1.10Å | |
C20 | H9 | sing | 1.08Å | 1.08Å | |
C21 | H10 | sing | 1.08Å | 1.08Å | |
C22 | H11 | sing | 1.08Å | 1.08Å | |
C24 | H12 | sing | 1.08Å | 1.08Å | |
C26 | H13 | sing | 1.08Å | 1.08Å | |
C3 | H14 | sing | 1.08Å | 1.08Å | |
C2 | H15 | sing | 1.08Å | 1.08Å | |
N | H16 | sing | 0.97Å | 1.00Å | |
C25 | H17 | sing | 1.08Å | 1.08Å | |
C12 | H18 | sing | 1.08Å | 1.08Å | |
C16 | H19 | sing | 1.09Å | 1.10Å | |
C16 | H20 | sing | 1.09Å | 1.10Å | |
C18 | H21 | sing | 1.09Å | 1.10Å | |
C18 | H22 | sing | 1.09Å | 1.10Å | |
C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C22 | C21 | C20 | 120.3° | 120.0° |
C21 | C22 | C23 | 119.7° | 120.0° |
C22 | C21 | H10 | 119.9° | 120.0° |
C21 | C22 | H11 | 120.2° | 120.0° |
C21 | C20 | C19 | 120.6° | 120.0° |
C21 | C20 | H9 | 119.7° | 120.1° |
C20 | C21 | H10 | 119.9° | 120.0° |
C22 | C23 | C24 | 120.2° | 120.0° |
C23 | C22 | H11 | 120.2° | 120.0° |
C22 | C23 | H23 | 119.9° | 120.0° |
C20 | C19 | C24 | 118.5° | 120.0° |
C20 | C19 | C18 | 120.7° | 120.0° |
C19 | C20 | H9 | 119.7° | 120.0° |
C23 | C24 | C19 | 120.7° | 120.0° |
C23 | C24 | H12 | 119.7° | 120.0° |
C24 | C23 | H23 | 119.9° | 120.0° |
C24 | C19 | C18 | 120.8° | 120.0° |
C19 | C24 | H12 | 119.6° | 120.0° |
C19 | C18 | C17 | 115.4° | 109.5° |
C19 | C18 | H21 | 108.0° | 109.4° |
C19 | C18 | H22 | 108.0° | 109.5° |
C18 | C17 | C16 | 114.4° | 109.5° |
C18 | C17 | H7 | 108.2° | 109.4° |
C18 | C17 | H8 | 108.2° | 109.5° |
C17 | C18 | H21 | 108.0° | 109.5° |
C17 | C18 | H22 | 108.0° | 109.5° |
C17 | C16 | C15 | 113.8° | 109.5° |
C16 | C17 | H7 | 108.2° | 109.5° |
C16 | C17 | H8 | 108.2° | 109.4° |
C17 | C16 | H19 | 108.4° | 109.5° |
C17 | C16 | H20 | 108.4° | 109.5° |
C16 | C15 | O3 | 109.7° | 109.5° |
C16 | C15 | H5 | 109.4° | 109.5° |
C16 | C15 | H6 | 109.4° | 109.5° |
C15 | C16 | H19 | 108.4° | 109.5° |
C15 | C16 | H20 | 108.4° | 109.5° |
C15 | O3 | C14 | 118.8° | 117.0° |
O3 | C15 | H5 | 109.4° | 109.4° |
O3 | C15 | H6 | 109.4° | 109.5° |
O3 | C14 | C13 | 114.6° | 119.9° |
O3 | C14 | C25 | 125.4° | 119.9° |
C13 | C14 | C25 | 120.0° | 120.2° |
C14 | C13 | C12 | 119.9° | 120.1° |
C14 | C13 | H4 | 120.0° | 120.0° |
C14 | C25 | C26 | 119.8° | 120.1° |
C14 | C25 | H17 | 120.1° | 119.9° |
C13 | C12 | C11 | 120.8° | 119.9° |
C12 | C13 | H4 | 120.1° | 119.9° |
C13 | C12 | H18 | 119.6° | 120.1° |
C25 | C26 | C11 | 120.9° | 119.9° |
C25 | C26 | H13 | 119.6° | 120.0° |
C26 | C25 | H17 | 120.1° | 120.0° |
C12 | C11 | C26 | 118.6° | 119.8° |
C12 | C11 | C | 123.4° | 120.1° |
C11 | C12 | H18 | 119.6° | 120.0° |
N3 | N2 | N1 | 109.6° | 109.1° |
N2 | N3 | N4 | 109.1° | 109.8° |
N2 | N1 | C9 | 105.2° | 106.9° |
N2 | N1 | H1 | 127.4° | 126.6° |
C26 | C11 | C | 118.0° | 120.1° |
C11 | C26 | H13 | 119.6° | 120.0° |
N3 | N4 | C9 | 105.5° | 107.9° |
C11 | C | N | 116.5° | 120.0° |
C11 | C | O | 120.4° | 120.0° |
N1 | C9 | N4 | 110.6° | 106.2° |
N1 | C9 | C8 | 124.6° | 126.9° |
C9 | N1 | H1 | 127.4° | 126.5° |
N4 | C9 | C8 | 124.7° | 126.9° |
C9 | C8 | O2 | 115.2° | 118.8° |
C9 | C8 | C7 | 125.0° | 118.7° |
N | C | O | 123.1° | 120.0° |
C | N | C1 | 127.3° | 120.0° |
C | N | H16 | 116.3° | 120.1° |
N | C1 | C10 | 118.3° | 120.1° |
N | C1 | C2 | 122.2° | 120.1° |
C1 | N | H16 | 116.4° | 120.0° |
C8 | O2 | C10 | 123.2° | 122.4° |
O2 | C8 | C7 | 119.8° | 122.5° |
O2 | C10 | C1 | 118.9° | 120.8° |
O2 | C10 | C5 | 120.7° | 119.8° |
C8 | C7 | C6 | 118.8° | 119.5° |
C8 | C7 | H3 | 120.6° | 120.3° |
C10 | C1 | C2 | 119.5° | 119.8° |
C1 | C10 | C5 | 120.4° | 119.3° |
C1 | C2 | C3 | 120.0° | 120.6° |
C1 | C2 | H15 | 120.0° | 119.7° |
C10 | C5 | C6 | 116.2° | 118.5° |
C10 | C5 | C4 | 118.9° | 120.2° |
C7 | C6 | C5 | 121.3° | 117.3° |
C7 | C6 | O1 | 120.7° | 121.3° |
C6 | C7 | H3 | 120.6° | 120.2° |
C2 | C3 | C4 | 120.6° | 120.4° |
C2 | C3 | H14 | 119.7° | 119.9° |
C3 | C2 | H15 | 120.0° | 119.7° |
C6 | C5 | C4 | 124.9° | 121.3° |
C5 | C6 | O1 | 118.0° | 121.3° |
C5 | C4 | C3 | 120.6° | 119.7° |
C5 | C4 | H2 | 119.7° | 120.1° |
C3 | C4 | H2 | 119.7° | 120.2° |
C4 | C3 | H14 | 119.7° | 119.7° |
H5 | C15 | H6 | 109.5° | 109.5° |
H7 | C17 | H8 | 109.5° | 109.5° |
H19 | C16 | H20 | 109.5° | 109.4° |
H21 | C18 | H22 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C22 | C21 | C20 | H10 | 180.0° | 180.0° |
C21 | C22 | C23 | H11 | 180.0° | 180.0° |
C22 | C21 | C20 | C19 | 0.3° | 0.0° |
C21 | C22 | C23 | C24 | 0.4° | 0.4° |
C22 | C21 | C20 | H9 | 179.7° | 179.7° |
C21 | C22 | C23 | H23 | 179.7° | 180.0° |
C20 | C21 | C22 | C23 | 0.4° | 0.1° |
C21 | C20 | C19 | H9 | 180.0° | 179.7° |
C21 | C20 | C19 | C24 | 0.9° | 0.3° |
C21 | C20 | C19 | C18 | 177.0° | 179.7° |
C20 | C21 | C22 | H11 | 179.6° | 180.0° |
C22 | C23 | C24 | H23 | 180.0° | 179.6° |
C22 | C23 | C24 | C19 | 0.2° | 0.6° |
C23 | C22 | C21 | H10 | 179.7° | 179.9° |
C22 | C23 | C24 | H12 | 179.8° | 180.0° |
C20 | C19 | C24 | C23 | 0.8° | 0.6° |
C20 | C19 | C24 | C18 | 177.9° | 180.0° |
C20 | C19 | C18 | C17 | 90.8° | 90.0° |
C19 | C20 | C21 | H10 | 179.7° | 180.0° |
C20 | C19 | C24 | H12 | 179.2° | 180.0° |
C20 | C19 | C18 | H21 | 30.0° | 30.0° |
C20 | C19 | C18 | H22 | 148.3° | 150.0° |
C23 | C24 | C19 | H12 | 180.0° | 179.4° |
C23 | C24 | C19 | C18 | 177.0° | 179.4° |
C24 | C23 | C22 | H11 | 179.6° | 179.7° |
C24 | C19 | C18 | C17 | 91.3° | 90.0° |
C24 | C19 | C20 | H9 | 179.1° | 180.0° |
C24 | C19 | C18 | H21 | 147.8° | 149.9° |
C24 | C19 | C18 | H22 | 29.5° | 30.0° |
C19 | C24 | C23 | H23 | 179.7° | 179.8° |
C19 | C18 | C17 | H21 | 120.8° | 120.0° |
C19 | C18 | C17 | H22 | 120.9° | 120.1° |
C19 | C18 | C17 | C16 | 87.0° | 179.9° |
C19 | C18 | C17 | H7 | 33.7° | 60.0° |
C19 | C18 | C17 | H8 | 152.3° | 60.0° |
C18 | C19 | C20 | H9 | 3.0° | 0.0° |
C18 | C19 | C24 | H12 | 3.0° | 0.0° |
C19 | C18 | H21 | H22 | 117.3° | 120.0° |
C18 | C17 | C16 | H7 | 120.7° | 120.0° |
C18 | C17 | C16 | H8 | 120.7° | 120.0° |
C18 | C17 | C16 | C15 | 146.6° | 180.0° |
C18 | C17 | H7 | H8 | 117.7° | 120.0° |
C18 | C17 | C16 | H19 | 92.8° | 59.9° |
C18 | C17 | C16 | H20 | 25.9° | 60.0° |
C17 | C18 | H21 | H22 | 117.3° | 120.0° |
C17 | C16 | C15 | H19 | 120.7° | 120.1° |
C17 | C16 | C15 | H20 | 120.7° | 120.0° |
C17 | C16 | C15 | O3 | 68.9° | 180.0° |
C17 | C16 | C15 | H5 | 171.1° | 60.0° |
C17 | C16 | C15 | H6 | 51.2° | 60.0° |
C16 | C17 | H7 | H8 | 117.8° | 120.0° |
C17 | C16 | H19 | H20 | 118.0° | 119.9° |
C16 | C17 | C18 | H21 | 152.2° | 60.0° |
C16 | C17 | C18 | H22 | 33.9° | 60.0° |
C16 | C15 | O3 | H5 | 120.0° | 120.0° |
C16 | C15 | O3 | H6 | 120.1° | 120.0° |
C16 | C15 | O3 | C14 | 157.1° | 180.0° |
C16 | C15 | H5 | H6 | 119.9° | 120.0° |
C15 | C16 | C17 | H7 | 25.9° | 60.0° |
C15 | C16 | C17 | H8 | 92.7° | 60.0° |
C15 | C16 | H19 | H20 | 118.0° | 120.0° |
C15 | O3 | C14 | C13 | 179.7° | 180.0° |
C15 | O3 | C14 | C25 | 0.6° | 0.0° |
O3 | C15 | H5 | H6 | 119.9° | 120.0° |
O3 | C15 | C16 | H19 | 51.8° | 60.0° |
O3 | C15 | C16 | H20 | 170.5° | 60.0° |
O3 | C14 | C13 | C25 | 179.8° | 180.0° |
O3 | C14 | C13 | C12 | 179.6° | 180.0° |
O3 | C14 | C25 | C26 | 179.6° | 179.5° |
O3 | C14 | C13 | H4 | 0.4° | 0.2° |
C14 | O3 | C15 | H5 | 37.1° | 60.0° |
C14 | O3 | C15 | H6 | 82.8° | 60.0° |
O3 | C14 | C25 | H17 | 0.4° | 0.3° |
C14 | C13 | C12 | H4 | 180.0° | 179.8° |
C13 | C14 | C25 | C26 | 0.2° | 0.6° |
C14 | C13 | C12 | C11 | 0.1° | 0.2° |
C13 | C14 | C25 | H17 | 179.8° | 179.8° |
C14 | C13 | C12 | H18 | 179.9° | 179.8° |
C25 | C14 | C13 | C12 | 0.2° | 0.0° |
C14 | C25 | C26 | H17 | 180.0° | 179.2° |
C14 | C25 | C26 | C11 | 0.0° | 0.8° |
C25 | C14 | C13 | H4 | 179.8° | 179.7° |
C14 | C25 | C26 | H13 | 180.0° | 179.2° |
C13 | C12 | C11 | H18 | 180.0° | 180.0° |
C13 | C12 | C11 | C26 | 0.1° | 0.0° |
C13 | C12 | C11 | C | 179.8° | 179.5° |
C25 | C26 | C11 | C12 | 0.1° | 0.5° |
C25 | C26 | C11 | H13 | 180.0° | 180.0° |
C25 | C26 | C11 | C | 179.8° | 180.0° |
C12 | C11 | C26 | C | 179.9° | 179.5° |
C12 | C11 | C | N | 2.0° | 0.5° |
C12 | C11 | C | O | 178.1° | 179.5° |
C11 | C12 | C13 | H4 | 179.9° | 180.0° |
C12 | C11 | C26 | H13 | 179.9° | 179.5° |
N3 | N2 | N1 | C9 | 0.1° | 0.4° |
N2 | N3 | N4 | C9 | 0.1° | 0.2° |
N3 | N2 | N1 | H1 | 179.9° | 179.9° |
N1 | N2 | N3 | N4 | 0.2° | 0.4° |
N2 | N1 | C9 | H1 | 180.0° | 179.7° |
N2 | N1 | C9 | N4 | 0.0° | 0.3° |
N2 | N1 | C9 | C8 | 176.2° | 179.8° |
C26 | C11 | C | N | 178.0° | 180.0° |
C26 | C11 | C | O | 1.8° | 0.0° |
C11 | C26 | C25 | H17 | 180.0° | 180.0° |
C26 | C11 | C12 | H18 | 179.9° | 180.0° |
N3 | N4 | C9 | N1 | 0.1° | 0.0° |
N3 | N4 | C9 | C8 | 176.3° | 180.0° |
C11 | C | N | O | 179.8° | 180.0° |
C11 | C | N | C1 | 176.8° | 174.4° |
C | C11 | C26 | H13 | 0.2° | 0.0° |
C11 | C | N | H16 | 3.2° | 5.5° |
C | C11 | C12 | H18 | 0.2° | 0.5° |
N1 | C9 | N4 | C8 | 176.3° | 180.0° |
N1 | C9 | C8 | O2 | 8.1° | 0.1° |
N1 | C9 | C8 | C7 | 171.6° | 180.0° |
N4 | C9 | C8 | O2 | 176.2° | 179.9° |
N4 | C9 | C8 | C7 | 4.1° | 0.0° |
N4 | C9 | N1 | H1 | 180.0° | 179.9° |
C9 | C8 | O2 | C7 | 179.7° | 179.9° |
C9 | C8 | O2 | C10 | 179.1° | 180.0° |
C9 | C8 | C7 | C6 | 178.5° | 180.0° |
C8 | C9 | N1 | H1 | 3.8° | 0.1° |
C9 | C8 | C7 | H3 | 1.4° | 0.1° |
C | N | C1 | H16 | 180.0° | 179.9° |
C | N | C1 | C10 | 165.4° | 155.5° |
C | N | C1 | C2 | 14.4° | 24.8° |
O | C | N | C1 | 3.0° | 5.6° |
O | C | N | H16 | 177.0° | 174.5° |
N | C1 | C10 | O2 | 1.9° | 0.1° |
N | C1 | C10 | C2 | 179.9° | 179.7° |
N | C1 | C10 | C5 | 179.2° | 180.0° |
N | C1 | C2 | C3 | 179.3° | 180.0° |
N | C1 | C2 | H15 | 0.7° | 0.0° |
C8 | O2 | C10 | C1 | 179.1° | 180.0° |
C8 | O2 | C10 | C5 | 0.2° | 0.1° |
O2 | C8 | C7 | C6 | 1.2° | 0.1° |
O2 | C8 | C7 | H3 | 178.9° | 180.0° |
C10 | O2 | C8 | C7 | 0.6° | 0.1° |
O2 | C10 | C1 | C5 | 178.9° | 179.9° |
O2 | C10 | C1 | C2 | 178.3° | 179.6° |
O2 | C10 | C5 | C6 | 0.4° | 0.1° |
O2 | C10 | C5 | C4 | 178.7° | 179.9° |
C8 | C7 | C6 | H3 | 180.0° | 179.9° |
C8 | C7 | C6 | C5 | 1.0° | 0.1° |
C8 | C7 | C6 | O1 | 177.5° | 180.0° |
C10 | C1 | C2 | C3 | 0.6° | 0.3° |
C1 | C10 | C5 | C6 | 179.2° | 180.0° |
C1 | C10 | C5 | C4 | 0.1° | 0.0° |
C10 | C1 | C2 | H15 | 179.4° | 179.7° |
C10 | C1 | N | H16 | 14.5° | 24.6° |
C2 | C1 | C10 | C5 | 0.6° | 0.3° |
C1 | C2 | C3 | H15 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.1° | 0.0° |
C1 | C2 | C3 | H14 | 180.0° | 180.0° |
C2 | C1 | N | H16 | 165.6° | 155.1° |
C10 | C5 | C6 | C7 | 0.2° | 0.1° |
C10 | C5 | C6 | C4 | 179.0° | 180.0° |
C10 | C5 | C6 | O1 | 178.3° | 180.0° |
C10 | C5 | C4 | C3 | 0.4° | 0.3° |
C10 | C5 | C4 | H2 | 179.6° | 180.0° |
C7 | C6 | C5 | O1 | 178.5° | 180.0° |
C7 | C6 | C5 | C4 | 179.3° | 179.9° |
C2 | C3 | C4 | C5 | 0.5° | 0.2° |
C2 | C3 | C4 | H14 | 180.0° | 179.9° |
C2 | C3 | C4 | H2 | 179.5° | 180.0° |
C6 | C5 | C4 | C3 | 178.6° | 179.7° |
C6 | C5 | C4 | H2 | 1.4° | 0.0° |
C5 | C6 | C7 | H3 | 179.0° | 180.0° |
C4 | C5 | C6 | O1 | 0.8° | 0.0° |
C5 | C4 | C3 | H2 | 180.0° | 179.8° |
C5 | C4 | C3 | H14 | 179.5° | 179.7° |
O1 | C6 | C7 | H3 | 2.5° | 0.1° |
C4 | C3 | C2 | H15 | 179.9° | 180.0° |
H2 | C4 | C3 | H14 | 0.5° | 0.1° |
H4 | C13 | C12 | H18 | 0.1° | 0.0° |
H5 | C15 | C16 | H19 | 68.2° | 179.9° |
H5 | C15 | C16 | H20 | 50.5° | 60.0° |
H6 | C15 | C16 | H19 | 171.8° | 60.0° |
H6 | C15 | C16 | H20 | 69.5° | 180.0° |
H7 | C17 | C16 | H19 | 146.5° | 179.9° |
H7 | C17 | C16 | H20 | 94.8° | 60.0° |
H7 | C17 | C18 | H21 | 87.1° | 180.0° |
H7 | C17 | C18 | H22 | 154.6° | 60.1° |
H8 | C17 | C16 | H19 | 27.9° | 60.1° |
H8 | C17 | C16 | H20 | 146.6° | 180.0° |
H8 | C17 | C18 | H21 | 31.4° | 60.0° |
H8 | C17 | C18 | H22 | 86.8° | 179.9° |
H9 | C20 | C21 | H10 | 0.3° | 0.3° |
H10 | C21 | C22 | H11 | 0.4° | 0.0° |
H11 | C22 | C23 | H23 | 0.4° | 0.1° |
H12 | C24 | C23 | H23 | 0.3° | 0.4° |
H13 | C26 | C25 | H17 | 0.0° | 0.0° |
H14 | C3 | C2 | H15 | 0.0° | 0.0° |