ZHF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C19 | C18 | doub | 1.33Å | 1.37Å | Aromatic |
C19 | S | sing | 1.76Å | 1.69Å | Aromatic |
C18 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
S | C20 | sing | 1.76Å | 1.76Å | Aromatic |
C17 | C20 | doub | 1.35Å | 1.35Å | Aromatic |
C17 | C16 | sing | 1.52Å | 1.51Å | |
C20 | C21 | sing | 1.51Å | 1.50Å | |
C16 | N3 | sing | 1.47Å | 1.47Å | |
C21 | C22 | sing | 1.53Å | 1.52Å | |
C22 | N3 | sing | 1.47Å | 1.48Å | |
N3 | C | sing | 1.35Å | 1.36Å | |
C13 | N2 | sing | 1.34Å | 1.37Å | Aromatic |
C13 | C14 | doub | 1.35Å | 1.35Å | Aromatic |
O | C | doub | 1.21Å | 1.23Å | |
C | C1 | sing | 1.51Å | 1.53Å | |
N2 | C12 | doub | 1.31Å | 1.31Å | Aromatic |
C14 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C1 | N | sing | 1.47Å | 1.45Å | |
O1 | C5 | doub | 1.21Å | 1.23Å | |
C12 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
C2 | C3 | sing | 1.53Å | 1.53Å | |
N1 | C11 | sing | 1.46Å | 1.47Å | |
C5 | N | sing | 1.35Å | 1.33Å | |
C5 | C6 | sing | 1.48Å | 1.50Å | |
C15 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
C15 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.53Å | 1.49Å | |
C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
C11 | C10 | sing | 1.51Å | 1.51Å | |
C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
C7 | H1 | sing | 1.08Å | 1.08Å | |
C8 | H2 | sing | 1.08Å | 1.08Å | |
C9 | H3 | sing | 1.08Å | 1.08Å | |
C1 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H5 | sing | 1.09Å | 1.10Å | |
C4 | H6 | sing | 1.09Å | 1.10Å | |
C4 | H7 | sing | 1.09Å | 1.10Å | |
C3 | H8 | sing | 1.09Å | 1.10Å | |
C3 | H9 | sing | 1.09Å | 1.10Å | |
C2 | H10 | sing | 1.09Å | 1.10Å | |
C2 | H11 | sing | 1.09Å | 1.10Å | |
C15 | H12 | sing | 1.08Å | 1.08Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H15 | sing | 1.08Å | 1.08Å | |
C13 | H16 | sing | 1.08Å | 1.08Å | |
C12 | H17 | sing | 1.08Å | 1.08Å | |
N | H18 | sing | 0.97Å | 1.00Å | |
C22 | H19 | sing | 1.09Å | 1.10Å | |
C22 | H20 | sing | 1.09Å | 1.10Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C21 | H22 | sing | 1.09Å | 1.10Å | |
C16 | H23 | sing | 1.09Å | 1.10Å | |
C16 | H24 | sing | 1.09Å | 1.10Å | |
C19 | H25 | sing | 1.08Å | 1.08Å | |
C18 | H26 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | C19 | S | 112.5° | 109.6° |
C19 | C18 | C17 | 112.6° | 115.7° |
C18 | C19 | H25 | 123.7° | 125.2° |
C19 | C18 | H26 | 123.7° | 122.1° |
C19 | S | C20 | 91.7° | 91.1° |
S | C19 | H25 | 123.7° | 125.2° |
C18 | C17 | C20 | 112.3° | 113.8° |
C18 | C17 | C16 | 126.0° | 123.6° |
C17 | C18 | H26 | 123.7° | 122.2° |
S | C20 | C17 | 110.9° | 109.9° |
S | C20 | C21 | 124.6° | 125.1° |
C20 | C17 | C16 | 121.6° | 122.6° |
C17 | C20 | C21 | 124.5° | 125.1° |
C17 | C16 | N3 | 112.0° | 108.0° |
C17 | C16 | H23 | 108.8° | 109.8° |
C17 | C16 | H24 | 108.8° | 109.8° |
C20 | C21 | C22 | 108.4° | 109.1° |
C20 | C21 | H21 | 109.8° | 109.6° |
C20 | C21 | H22 | 109.7° | 109.6° |
C16 | N3 | C22 | 112.9° | 118.2° |
C16 | N3 | C | 121.9° | 120.9° |
N3 | C16 | H23 | 108.8° | 110.0° |
N3 | C16 | H24 | 108.8° | 109.4° |
C21 | C22 | N3 | 111.8° | 108.6° |
C21 | C22 | H19 | 108.9° | 109.6° |
C21 | C22 | H20 | 108.9° | 109.7° |
C22 | C21 | H21 | 109.7° | 109.5° |
C22 | C21 | H22 | 109.7° | 109.5° |
C22 | N3 | C | 125.2° | 120.9° |
N3 | C22 | H19 | 108.9° | 109.7° |
N3 | C22 | H20 | 108.9° | 109.6° |
N3 | C | O | 122.1° | 120.0° |
N3 | C | C1 | 119.1° | 120.0° |
N2 | C13 | C14 | 110.5° | 108.0° |
C13 | N2 | C12 | 104.7° | 109.3° |
N2 | C13 | H16 | 124.8° | 126.0° |
C13 | C14 | N1 | 106.0° | 106.8° |
C13 | C14 | H15 | 127.0° | 126.6° |
C14 | C13 | H16 | 124.8° | 126.0° |
O | C | C1 | 118.8° | 120.0° |
C | C1 | C2 | 108.1° | 109.5° |
C | C1 | N | 106.6° | 109.5° |
C | C1 | H4 | 109.9° | 109.5° |
N2 | C12 | N1 | 112.3° | 108.7° |
N2 | C12 | H17 | 123.9° | 125.6° |
C14 | N1 | C12 | 106.6° | 107.2° |
C14 | N1 | C11 | 126.6° | 126.4° |
N1 | C14 | H15 | 127.0° | 126.6° |
C2 | C1 | N | 111.1° | 109.5° |
C1 | C2 | C3 | 115.7° | 109.5° |
C2 | C1 | H4 | 110.0° | 109.5° |
C1 | C2 | H10 | 107.9° | 109.4° |
C1 | C2 | H11 | 107.9° | 109.5° |
C1 | N | C5 | 119.5° | 120.0° |
N | C1 | H4 | 111.0° | 109.4° |
C1 | N | H18 | 120.3° | 120.0° |
O1 | C5 | N | 121.4° | 120.0° |
O1 | C5 | C6 | 121.1° | 120.0° |
C12 | N1 | C11 | 126.8° | 126.4° |
N1 | C12 | H17 | 123.9° | 125.7° |
C2 | C3 | C4 | 113.7° | 109.5° |
C2 | C3 | H8 | 108.4° | 109.5° |
C2 | C3 | H9 | 108.4° | 109.5° |
C3 | C2 | H10 | 107.9° | 109.5° |
C3 | C2 | H11 | 107.9° | 109.5° |
N1 | C11 | C10 | 113.3° | 109.5° |
N1 | C11 | H13 | 108.5° | 109.5° |
N1 | C11 | H14 | 108.5° | 109.4° |
N | C5 | C6 | 117.6° | 120.0° |
C5 | N | H18 | 120.2° | 120.0° |
C5 | C6 | C15 | 116.3° | 120.1° |
C5 | C6 | C7 | 124.4° | 120.2° |
C6 | C15 | C10 | 121.1° | 119.8° |
C15 | C6 | C7 | 119.2° | 119.8° |
C6 | C15 | H12 | 119.5° | 120.1° |
C15 | C10 | C11 | 119.8° | 119.9° |
C15 | C10 | C9 | 118.8° | 120.1° |
C10 | C15 | H12 | 119.5° | 120.1° |
C3 | C4 | H5 | 109.5° | 109.5° |
C3 | C4 | H6 | 109.5° | 109.4° |
C3 | C4 | H7 | 109.5° | 109.5° |
C4 | C3 | H8 | 108.4° | 109.5° |
C4 | C3 | H9 | 108.4° | 109.5° |
C6 | C7 | C8 | 120.2° | 119.9° |
C6 | C7 | H1 | 119.9° | 120.0° |
C11 | C10 | C9 | 121.2° | 120.0° |
C10 | C11 | H13 | 108.5° | 109.5° |
C10 | C11 | H14 | 108.5° | 109.4° |
C10 | C9 | C8 | 120.6° | 120.3° |
C10 | C9 | H3 | 119.7° | 119.8° |
C7 | C8 | C9 | 120.0° | 120.2° |
C8 | C7 | H1 | 119.9° | 120.1° |
C7 | C8 | H2 | 120.0° | 119.9° |
C9 | C8 | H2 | 120.0° | 119.9° |
C8 | C9 | H3 | 119.7° | 119.9° |
H5 | C4 | H6 | 109.5° | 109.4° |
H5 | C4 | H7 | 109.5° | 109.5° |
H6 | C4 | H7 | 109.5° | 109.5° |
H8 | C3 | H9 | 109.4° | 109.5° |
H10 | C2 | H11 | 109.5° | 109.5° |
H13 | C11 | H14 | 109.4° | 109.5° |
H19 | C22 | H20 | 109.5° | 109.7° |
H21 | C21 | H22 | 109.5° | 109.6° |
H23 | C16 | H24 | 109.5° | 109.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | C19 | S | H25 | 180.0° | 180.0° |
C19 | C18 | C17 | H26 | 180.0° | 180.0° |
C18 | C19 | S | C20 | 0.5° | 0.1° |
C19 | C18 | C17 | C20 | 1.3° | 0.4° |
C19 | C18 | C17 | C16 | 177.1° | 179.8° |
S | C19 | C18 | C17 | 1.1° | 0.1° |
C19 | S | C20 | C17 | 0.2° | 0.3° |
C19 | S | C20 | C21 | 178.6° | 179.8° |
S | C19 | C18 | H26 | 178.9° | 179.9° |
C18 | C17 | C20 | S | 0.9° | 0.4° |
C18 | C17 | C20 | C16 | 178.5° | 179.9° |
C18 | C17 | C20 | C21 | 177.9° | 179.6° |
C18 | C17 | C16 | N3 | 169.3° | 168.6° |
C18 | C17 | C16 | H23 | 48.9° | 48.7° |
C18 | C17 | C16 | H24 | 70.3° | 72.1° |
C17 | C18 | C19 | H25 | 178.9° | 179.9° |
S | C20 | C17 | C21 | 178.8° | 180.0° |
S | C20 | C17 | C16 | 177.6° | 179.8° |
S | C20 | C21 | C22 | 162.9° | 162.0° |
S | C20 | C21 | H21 | 43.1° | 42.1° |
S | C20 | C21 | H22 | 77.3° | 78.1° |
C20 | S | C19 | H25 | 179.5° | 179.9° |
C20 | C17 | C16 | N3 | 8.9° | 11.3° |
C17 | C20 | C21 | C22 | 15.7° | 18.0° |
C17 | C20 | C21 | H21 | 135.6° | 137.9° |
C17 | C20 | C21 | H22 | 104.1° | 101.9° |
C20 | C17 | C16 | H23 | 129.3° | 131.2° |
C20 | C17 | C16 | H24 | 111.5° | 108.0° |
C20 | C17 | C18 | H26 | 178.7° | 179.7° |
C16 | C17 | C20 | C21 | 3.6° | 0.2° |
C17 | C16 | N3 | H23 | 120.4° | 119.8° |
C17 | C16 | N3 | H24 | 120.4° | 119.5° |
C17 | C16 | N3 | C22 | 41.8° | 44.8° |
C17 | C16 | N3 | C | 139.0° | 135.0° |
C17 | C16 | H23 | H24 | 118.8° | 120.8° |
C16 | C17 | C18 | H26 | 2.9° | 0.2° |
C20 | C21 | C22 | H21 | 119.9° | 119.9° |
C20 | C21 | C22 | H22 | 119.8° | 119.9° |
C20 | C21 | C22 | N3 | 47.8° | 45.5° |
C20 | C21 | C22 | H19 | 72.6° | 74.2° |
C20 | C21 | C22 | H20 | 168.1° | 165.3° |
C20 | C21 | H21 | H22 | 120.5° | 120.3° |
C16 | N3 | C22 | C21 | 64.1° | 64.7° |
C16 | N3 | C22 | C | 179.1° | 179.8° |
C16 | N3 | C | O | 7.4° | 179.7° |
C16 | N3 | C | C1 | 173.7° | 0.2° |
C16 | N3 | C22 | H19 | 56.3° | 55.0° |
C16 | N3 | C22 | H20 | 175.6° | 175.4° |
N3 | C16 | H23 | H24 | 118.8° | 120.5° |
C21 | C22 | N3 | H19 | 120.3° | 119.7° |
C21 | C22 | N3 | H20 | 120.4° | 119.9° |
C21 | C22 | N3 | C | 116.9° | 115.1° |
C21 | C22 | H19 | H20 | 118.9° | 120.5° |
C22 | C21 | H21 | H22 | 120.5° | 120.1° |
C22 | N3 | C | O | 171.6° | 0.1° |
C22 | N3 | C | C1 | 7.3° | 180.0° |
N3 | C22 | H19 | H20 | 118.9° | 120.4° |
N3 | C22 | C21 | H21 | 167.6° | 165.4° |
N3 | C22 | C21 | H22 | 72.0° | 74.4° |
C22 | N3 | C16 | H23 | 162.2° | 164.6° |
C22 | N3 | C16 | H24 | 78.6° | 74.7° |
N3 | C | O | C1 | 178.9° | 179.9° |
N3 | C | C1 | C2 | 91.6° | 60.0° |
N3 | C | C1 | N | 148.9° | 179.9° |
N3 | C | C1 | H4 | 28.5° | 60.0° |
C | N3 | C22 | H19 | 122.8° | 125.2° |
C | N3 | C22 | H20 | 3.5° | 4.8° |
C | N3 | C16 | H23 | 18.6° | 15.2° |
C | N3 | C16 | H24 | 100.6° | 105.5° |
N2 | C13 | C14 | H16 | 180.0° | 179.8° |
N2 | C13 | C14 | N1 | 0.1° | 0.1° |
C13 | N2 | C12 | N1 | 0.6° | 0.4° |
N2 | C13 | C14 | H15 | 179.9° | 180.0° |
C13 | N2 | C12 | H17 | 179.4° | 179.9° |
C14 | C13 | N2 | C12 | 0.4° | 0.2° |
C13 | C14 | N1 | H15 | 180.0° | 179.9° |
C13 | C14 | N1 | C12 | 0.2° | 0.3° |
C13 | C14 | N1 | C11 | 178.2° | 180.0° |
O | C | C1 | C2 | 87.4° | 120.1° |
O | C | C1 | N | 32.1° | 0.0° |
O | C | C1 | H4 | 152.5° | 119.9° |
C | C1 | C2 | N | 116.6° | 120.1° |
C | C1 | C2 | H4 | 120.0° | 120.0° |
C | C1 | N | H4 | 119.7° | 120.0° |
C | C1 | C2 | C3 | 171.5° | 175.0° |
C | C1 | N | C5 | 72.6° | 155.0° |
C | C1 | C2 | H10 | 67.6° | 65.0° |
C | C1 | C2 | H11 | 50.6° | 55.0° |
C | C1 | N | H18 | 107.4° | 25.0° |
N2 | C12 | N1 | C14 | 0.5° | 0.5° |
N2 | C12 | N1 | H17 | 180.0° | 179.5° |
N2 | C12 | N1 | C11 | 177.9° | 179.8° |
C12 | N2 | C13 | H16 | 179.6° | 180.0° |
C14 | N1 | C12 | C11 | 178.5° | 179.7° |
C14 | N1 | C11 | C10 | 117.6° | 90.0° |
C14 | N1 | C11 | H13 | 2.9° | 149.9° |
C14 | N1 | C11 | H14 | 121.8° | 30.0° |
N1 | C14 | C13 | H16 | 179.9° | 179.7° |
C14 | N1 | C12 | H17 | 179.5° | 179.9° |
C2 | C1 | N | H4 | 122.7° | 119.9° |
C1 | C2 | C3 | H10 | 120.9° | 119.9° |
C1 | C2 | C3 | H11 | 120.9° | 120.0° |
C2 | C1 | N | C5 | 169.8° | 85.0° |
C1 | C2 | C3 | C4 | 48.0° | 180.0° |
C1 | C2 | C3 | H8 | 72.6° | 60.0° |
C1 | C2 | C3 | H9 | 168.7° | 60.0° |
C1 | C2 | H10 | H11 | 117.1° | 120.0° |
C2 | C1 | N | H18 | 10.2° | 95.1° |
C1 | N | C5 | O1 | 3.0° | 0.0° |
N | C1 | C2 | C3 | 71.9° | 64.9° |
C1 | N | C5 | H18 | 180.0° | 180.0° |
C1 | N | C5 | C6 | 177.3° | 180.0° |
N | C1 | C2 | H10 | 49.1° | 55.0° |
N | C1 | C2 | H11 | 167.2° | 175.0° |
O1 | C5 | N | C6 | 179.7° | 180.0° |
O1 | C5 | C6 | C15 | 19.6° | 0.1° |
O1 | C5 | C6 | C7 | 158.6° | 180.0° |
O1 | C5 | N | H18 | 177.0° | 180.0° |
C12 | N1 | C11 | C10 | 64.2° | 90.4° |
C12 | N1 | C11 | H13 | 175.2° | 29.7° |
C12 | N1 | C11 | H14 | 56.4° | 149.7° |
C12 | N1 | C14 | H15 | 179.7° | 179.8° |
C2 | C3 | C4 | H8 | 120.6° | 120.0° |
C2 | C3 | C4 | H9 | 120.6° | 120.0° |
C3 | C2 | C1 | H4 | 51.5° | 55.0° |
C2 | C3 | C4 | H5 | 180.0° | 60.0° |
C2 | C3 | C4 | H6 | 60.0° | 60.0° |
C2 | C3 | C4 | H7 | 60.0° | 180.0° |
C2 | C3 | H8 | H9 | 118.1° | 120.0° |
C3 | C2 | H10 | H11 | 117.2° | 120.1° |
N1 | C11 | C10 | C15 | 61.6° | 90.0° |
N1 | C11 | C10 | H13 | 120.6° | 120.1° |
N1 | C11 | C10 | H14 | 120.6° | 120.0° |
N1 | C11 | C10 | C9 | 123.0° | 90.7° |
N1 | C11 | H13 | H14 | 118.3° | 120.0° |
C11 | N1 | C14 | H15 | 1.8° | 0.1° |
C11 | N1 | C12 | H17 | 2.1° | 0.4° |
N | C5 | C6 | C15 | 160.7° | 179.9° |
N | C5 | C6 | C7 | 21.1° | 0.0° |
C5 | N | C1 | H4 | 47.1° | 35.0° |
C5 | C6 | C15 | C7 | 178.3° | 180.0° |
C5 | C6 | C15 | C10 | 178.5° | 179.5° |
C5 | C6 | C7 | C8 | 179.8° | 180.0° |
C5 | C6 | C7 | H1 | 0.2° | 0.3° |
C5 | C6 | C15 | H12 | 1.5° | 0.0° |
C6 | C5 | N | H18 | 2.7° | 0.0° |
C6 | C15 | C10 | H12 | 180.0° | 179.5° |
C6 | C15 | C10 | C11 | 173.7° | 180.0° |
C6 | C15 | C10 | C9 | 1.8° | 0.8° |
C15 | C6 | C7 | C8 | 2.0° | 0.0° |
C15 | C6 | C7 | H1 | 178.0° | 179.8° |
C10 | C15 | C6 | C7 | 0.2° | 0.5° |
C15 | C10 | C11 | C9 | 175.4° | 179.3° |
C15 | C10 | C9 | C8 | 2.2° | 0.5° |
C15 | C10 | C9 | H3 | 177.8° | 179.5° |
C15 | C10 | C11 | H13 | 59.0° | 30.1° |
C15 | C10 | C11 | H14 | 177.8° | 150.0° |
C3 | C4 | H5 | H6 | 120.0° | 120.0° |
C3 | C4 | H5 | H7 | 120.0° | 120.0° |
C3 | C4 | H6 | H7 | 120.0° | 120.0° |
C4 | C3 | H8 | H9 | 118.1° | 120.1° |
C4 | C3 | C2 | H10 | 168.9° | 60.0° |
C4 | C3 | C2 | H11 | 72.9° | 60.0° |
C6 | C7 | C8 | H1 | 180.0° | 179.7° |
C6 | C7 | C8 | C9 | 1.7° | 0.2° |
C6 | C7 | C8 | H2 | 178.3° | 179.8° |
C7 | C6 | C15 | H12 | 179.8° | 180.0° |
C11 | C10 | C9 | C8 | 173.2° | 179.8° |
C11 | C10 | C9 | H3 | 6.8° | 0.2° |
C11 | C10 | C15 | H12 | 6.4° | 0.5° |
C10 | C11 | H13 | H14 | 118.2° | 119.9° |
C10 | C9 | C8 | C7 | 0.5° | 0.0° |
C10 | C9 | C8 | H3 | 180.0° | 180.0° |
C10 | C9 | C8 | H2 | 179.5° | 179.9° |
C9 | C10 | C15 | H12 | 178.1° | 179.7° |
C9 | C10 | C11 | H13 | 116.4° | 149.2° |
C9 | C10 | C11 | H14 | 2.4° | 29.2° |
C7 | C8 | C9 | H2 | 180.0° | 180.0° |
C7 | C8 | C9 | H3 | 179.5° | 180.0° |
C9 | C8 | C7 | H1 | 178.3° | 180.0° |
H1 | C7 | C8 | H2 | 1.7° | 0.1° |
H2 | C8 | C9 | H3 | 0.5° | 0.0° |
H4 | C1 | C2 | H10 | 172.4° | 174.9° |
H4 | C1 | C2 | H11 | 69.5° | 65.1° |
H4 | C1 | N | H18 | 132.9° | 145.0° |
H5 | C4 | H6 | H7 | 120.0° | 120.0° |
H5 | C4 | C3 | H8 | 59.4° | 60.0° |
H5 | C4 | C3 | H9 | 59.4° | 180.0° |
H6 | C4 | C3 | H8 | 179.4° | 179.9° |
H6 | C4 | C3 | H9 | 60.6° | 60.0° |
H7 | C4 | C3 | H8 | 60.6° | 60.1° |
H7 | C4 | C3 | H9 | 179.4° | 60.0° |
H8 | C3 | C2 | H10 | 48.3° | 59.9° |
H8 | C3 | C2 | H11 | 166.5° | 180.0° |
H9 | C3 | C2 | H10 | 70.4° | 179.9° |
H9 | C3 | C2 | H11 | 47.8° | 60.0° |
H15 | C14 | C13 | H16 | 0.1° | 0.2° |
H19 | C22 | C21 | H21 | 47.3° | 45.7° |
H19 | C22 | C21 | H22 | 167.6° | 165.9° |
H20 | C22 | C21 | H21 | 72.0° | 74.8° |
H20 | C22 | C21 | H22 | 48.3° | 45.4° |
H25 | C19 | C18 | H26 | 1.1° | 0.1° |