19T
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL1 | C9 | sing | 1.74Å | 1.82Å | |
C10 | C9 | doub | 1.34Å | 1.37Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
C9 | S8 | sing | 1.76Å | 1.68Å | Aromatic |
C11 | C7 | doub | 1.35Å | 1.38Å | Aromatic |
C7 | S8 | sing | 1.76Å | 1.67Å | Aromatic |
C7 | C2 | sing | 1.47Å | 1.41Å | |
N3 | C2 | doub | 1.33Å | 1.37Å | Aromatic |
N3 | C4 | sing | 1.32Å | 1.33Å | Aromatic |
C2 | N7 | sing | 1.33Å | 1.35Å | Aromatic |
C15 | C14 | sing | 1.53Å | 1.52Å | |
C13 | C4 | sing | 1.51Å | 1.53Å | |
C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
N7 | C6 | doub | 1.33Å | 1.28Å | Aromatic |
C18 | C19 | doub | 1.38Å | 1.43Å | Aromatic |
C18 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
C5 | C14 | sing | 1.51Å | 1.51Å | |
C6 | N16 | sing | 1.39Å | 1.35Å | |
C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
N16 | C17 | sing | 1.40Å | 1.38Å | |
C17 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
C20 | C23 | sing | 1.51Å | 1.54Å | |
C20 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
O25 | C24 | doub | 1.21Å | 1.22Å | |
C23 | C24 | sing | 1.51Å | 1.50Å | |
C22 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
C24 | O26 | sing | 1.34Å | 1.25Å | |
O26 | H1 | sing | 0.97Å | 0.95Å | |
C23 | H2 | sing | 1.09Å | 1.10Å | |
C23 | H3 | sing | 1.09Å | 1.10Å | |
C19 | H4 | sing | 1.08Å | 1.08Å | |
C18 | H5 | sing | 1.08Å | 1.08Å | |
C21 | H6 | sing | 1.08Å | 1.08Å | |
C22 | H7 | sing | 1.08Å | 1.08Å | |
N16 | H8 | sing | 0.97Å | 1.00Å | |
C14 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.09Å | 1.10Å | |
C15 | H11 | sing | 1.09Å | 1.10Å | |
C15 | H12 | sing | 1.09Å | 1.10Å | |
C15 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H14 | sing | 1.09Å | 1.10Å | |
C13 | H15 | sing | 1.09Å | 1.10Å | |
C13 | H16 | sing | 1.09Å | 1.10Å | |
C11 | H17 | sing | 1.08Å | 1.08Å | |
C10 | H18 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL1 | C9 | C10 | 124.4° | 125.1° |
CL1 | C9 | S8 | 123.8° | 125.1° |
C9 | C10 | C11 | 111.8° | 115.0° |
C10 | C9 | S8 | 111.8° | 109.7° |
C9 | C10 | H18 | 124.1° | 122.5° |
C10 | C11 | C7 | 111.5° | 114.8° |
C10 | C11 | H17 | 124.3° | 122.6° |
C11 | C10 | H18 | 124.1° | 122.5° |
C9 | S8 | C7 | 92.8° | 91.0° |
C11 | C7 | S8 | 112.1° | 109.5° |
C11 | C7 | C2 | 124.6° | 125.3° |
C7 | C11 | H17 | 124.2° | 122.6° |
S8 | C7 | C2 | 123.3° | 125.3° |
C7 | C2 | N3 | 120.8° | 119.2° |
C7 | C2 | N7 | 116.3° | 119.2° |
C2 | N3 | C4 | 118.4° | 120.9° |
N3 | C2 | N7 | 122.6° | 121.6° |
N3 | C4 | C13 | 120.1° | 120.4° |
N3 | C4 | C5 | 119.1° | 119.4° |
C2 | N7 | C6 | 121.4° | 120.6° |
C15 | C14 | C5 | 108.7° | 109.5° |
C15 | C14 | H9 | 109.7° | 109.5° |
C15 | C14 | H10 | 109.7° | 109.4° |
C14 | C15 | H11 | 109.5° | 109.5° |
C14 | C15 | H12 | 109.5° | 109.5° |
C14 | C15 | H13 | 109.4° | 109.5° |
C13 | C4 | C5 | 120.8° | 120.3° |
C4 | C13 | H14 | 109.5° | 109.5° |
C4 | C13 | H15 | 109.5° | 109.5° |
C4 | C13 | H16 | 109.5° | 109.5° |
C4 | C5 | C6 | 119.7° | 118.5° |
C4 | C5 | C14 | 120.4° | 120.8° |
N7 | C6 | C5 | 118.8° | 119.1° |
N7 | C6 | N16 | 121.2° | 120.5° |
C19 | C18 | C17 | 118.3° | 119.9° |
C18 | C19 | C20 | 120.1° | 120.1° |
C18 | C19 | H4 | 120.0° | 120.0° |
C19 | C18 | H5 | 120.8° | 120.0° |
C18 | C17 | N16 | 121.7° | 120.1° |
C18 | C17 | C22 | 119.3° | 119.8° |
C17 | C18 | H5 | 120.9° | 120.1° |
C6 | C5 | C14 | 119.8° | 120.7° |
C5 | C6 | N16 | 120.1° | 120.5° |
C5 | C14 | H9 | 109.7° | 109.5° |
C5 | C14 | H10 | 109.6° | 109.5° |
C6 | N16 | C17 | 124.4° | 120.0° |
C6 | N16 | H8 | 117.8° | 120.0° |
C19 | C20 | C23 | 121.1° | 119.9° |
C19 | C20 | C21 | 119.6° | 120.1° |
C20 | C19 | H4 | 119.9° | 119.9° |
N16 | C17 | C22 | 119.0° | 120.1° |
C17 | N16 | H8 | 117.8° | 120.0° |
C17 | C22 | C21 | 121.6° | 120.0° |
C17 | C22 | H7 | 119.2° | 120.0° |
C23 | C20 | C21 | 119.2° | 119.9° |
C20 | C23 | C24 | 110.0° | 109.5° |
C20 | C23 | H2 | 109.3° | 109.5° |
C20 | C23 | H3 | 109.3° | 109.5° |
C20 | C21 | C22 | 121.1° | 120.0° |
C20 | C21 | H6 | 119.5° | 120.0° |
O25 | C24 | C23 | 115.5° | 120.0° |
O25 | C24 | O26 | 122.8° | 120.0° |
C23 | C24 | O26 | 121.6° | 120.0° |
C24 | C23 | H2 | 109.3° | 109.5° |
C24 | C23 | H3 | 109.3° | 109.4° |
C22 | C21 | H6 | 119.5° | 120.0° |
C21 | C22 | H7 | 119.2° | 120.0° |
C24 | O26 | H1 | 109.5° | 117.0° |
H2 | C23 | H3 | 109.5° | 109.4° |
H9 | C14 | H10 | 109.5° | 109.5° |
H11 | C15 | H12 | 109.5° | 109.4° |
H11 | C15 | H13 | 109.5° | 109.5° |
H12 | C15 | H13 | 109.5° | 109.4° |
H14 | C13 | H15 | 109.5° | 109.4° |
H14 | C13 | H16 | 109.5° | 109.5° |
H15 | C13 | H16 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL1 | C9 | C10 | S8 | 179.5° | 179.7° |
CL1 | C9 | C10 | C11 | 179.7° | 179.7° |
CL1 | C9 | S8 | C7 | 179.9° | 179.7° |
CL1 | C9 | C10 | H18 | 0.3° | 0.2° |
C9 | C10 | C11 | H18 | 180.0° | 180.0° |
C9 | C10 | C11 | C7 | 0.4° | 0.0° |
C10 | C9 | S8 | C7 | 0.5° | 0.0° |
C9 | C10 | C11 | H17 | 179.6° | 180.0° |
C11 | C10 | C9 | S8 | 0.2° | 0.0° |
C10 | C11 | C7 | H17 | 180.0° | 180.0° |
C10 | C11 | C7 | S8 | 0.8° | 0.0° |
C10 | C11 | C7 | C2 | 179.0° | 180.0° |
C9 | S8 | C7 | C11 | 0.8° | 0.0° |
C9 | S8 | C7 | C2 | 179.0° | 180.0° |
S8 | C9 | C10 | H18 | 179.8° | 180.0° |
C11 | C7 | S8 | C2 | 178.2° | 180.0° |
C11 | C7 | C2 | N3 | 0.8° | 0.2° |
C11 | C7 | C2 | N7 | 172.7° | 180.0° |
C7 | C11 | C10 | H18 | 179.6° | 180.0° |
S8 | C7 | C2 | N3 | 178.8° | 179.7° |
S8 | C7 | C2 | N7 | 5.3° | 0.1° |
S8 | C7 | C11 | H17 | 179.2° | 180.0° |
C7 | C2 | N3 | N7 | 173.0° | 179.8° |
C7 | C2 | N3 | C4 | 176.3° | 179.7° |
C7 | C2 | N7 | C6 | 175.8° | 179.7° |
C2 | C7 | C11 | H17 | 1.0° | 0.0° |
C2 | N3 | C4 | C13 | 179.7° | 180.0° |
C2 | N3 | C4 | C5 | 1.3° | 0.0° |
N3 | C2 | N7 | C6 | 2.5° | 0.1° |
C4 | N3 | C2 | N7 | 3.3° | 0.0° |
N3 | C4 | C13 | C5 | 179.0° | 180.0° |
N3 | C4 | C5 | C6 | 1.4° | 0.0° |
N3 | C4 | C5 | C14 | 178.8° | 180.0° |
N3 | C4 | C13 | H14 | 0.0° | 90.0° |
N3 | C4 | C13 | H15 | 120.0° | 30.0° |
N3 | C4 | C13 | H16 | 120.0° | 150.0° |
C2 | N7 | C6 | C5 | 0.3° | 0.0° |
C2 | N7 | C6 | N16 | 179.6° | 179.9° |
C15 | C14 | C5 | C4 | 99.7° | 90.0° |
C15 | C14 | C5 | C6 | 77.7° | 90.0° |
C15 | C14 | C5 | H9 | 119.9° | 120.0° |
C15 | C14 | C5 | H10 | 119.9° | 120.0° |
C15 | C14 | H9 | H10 | 120.4° | 120.0° |
C14 | C15 | H11 | H12 | 120.0° | 120.0° |
C14 | C15 | H11 | H13 | 120.0° | 120.0° |
C14 | C15 | H12 | H13 | 120.0° | 120.0° |
C13 | C4 | C5 | C6 | 177.7° | 180.0° |
C13 | C4 | C5 | C14 | 0.3° | 0.0° |
C4 | C13 | H14 | H15 | 120.0° | 120.0° |
C4 | C13 | H14 | H16 | 120.0° | 120.1° |
C4 | C13 | H15 | H16 | 120.0° | 120.0° |
C4 | C5 | C6 | N7 | 2.2° | 0.0° |
C4 | C5 | C6 | C14 | 177.4° | 180.0° |
C4 | C5 | C6 | N16 | 178.5° | 180.0° |
C4 | C5 | C14 | H9 | 20.2° | 150.0° |
C4 | C5 | C14 | H10 | 140.4° | 30.0° |
C5 | C4 | C13 | H14 | 179.1° | 90.0° |
C5 | C4 | C13 | H15 | 59.0° | 150.0° |
C5 | C4 | C13 | H16 | 60.9° | 30.1° |
N7 | C6 | C5 | N16 | 179.3° | 180.0° |
N7 | C6 | C5 | C14 | 179.6° | 180.0° |
N7 | C6 | N16 | C17 | 7.4° | 5.6° |
N7 | C6 | N16 | H8 | 172.5° | 174.4° |
C19 | C18 | C17 | H5 | 180.0° | 179.9° |
C18 | C19 | C20 | H4 | 180.0° | 179.9° |
C19 | C18 | C17 | N16 | 176.6° | 180.0° |
C19 | C18 | C17 | C22 | 1.5° | 0.1° |
C18 | C19 | C20 | C23 | 177.0° | 179.9° |
C18 | C19 | C20 | C21 | 1.1° | 0.4° |
C18 | C17 | N16 | C6 | 35.1° | 147.1° |
C17 | C18 | C19 | C20 | 0.0° | 0.1° |
C18 | C17 | N16 | C22 | 178.1° | 179.8° |
C18 | C17 | C22 | C21 | 2.2° | 0.2° |
C17 | C18 | C19 | H4 | 180.0° | 180.0° |
C18 | C17 | C22 | H7 | 177.8° | 179.7° |
C18 | C17 | N16 | H8 | 144.9° | 32.9° |
C5 | C6 | N16 | C17 | 171.8° | 174.4° |
C5 | C6 | N16 | H8 | 8.2° | 5.6° |
C6 | C5 | C14 | H9 | 162.4° | 30.0° |
C6 | C5 | C14 | H10 | 42.2° | 150.0° |
C14 | C5 | C6 | N16 | 1.1° | 0.0° |
C5 | C14 | H9 | H10 | 120.3° | 120.0° |
C5 | C14 | C15 | H11 | 180.0° | 60.0° |
C5 | C14 | C15 | H12 | 60.0° | 60.0° |
C5 | C14 | C15 | H13 | 60.0° | 180.0° |
C6 | N16 | C17 | H8 | 180.0° | 180.0° |
C6 | N16 | C17 | C22 | 143.0° | 33.0° |
C19 | C20 | C23 | C21 | 175.9° | 179.7° |
C19 | C20 | C23 | C24 | 69.2° | 89.7° |
C19 | C20 | C21 | C22 | 0.5° | 0.3° |
C19 | C20 | C23 | H2 | 170.7° | 150.3° |
C19 | C20 | C23 | H3 | 50.9° | 30.3° |
C20 | C19 | C18 | H5 | 180.0° | 180.0° |
C19 | C20 | C21 | H6 | 179.5° | 179.7° |
N16 | C17 | C22 | C21 | 176.0° | 180.0° |
N16 | C17 | C18 | H5 | 3.4° | 0.1° |
N16 | C17 | C22 | H7 | 4.0° | 0.1° |
C17 | C22 | C21 | C20 | 1.2° | 0.0° |
C17 | C22 | C21 | H7 | 180.0° | 179.9° |
C22 | C17 | C18 | H5 | 178.5° | 179.7° |
C17 | C22 | C21 | H6 | 178.8° | 180.0° |
C22 | C17 | N16 | H8 | 37.0° | 147.0° |
C20 | C23 | C24 | O25 | 117.6° | 0.1° |
C20 | C23 | C24 | H2 | 120.1° | 120.0° |
C20 | C23 | C24 | H3 | 120.1° | 120.0° |
C23 | C20 | C21 | C22 | 176.5° | 180.0° |
C20 | C23 | C24 | O26 | 65.8° | 180.0° |
C20 | C23 | H2 | H3 | 119.7° | 120.0° |
C23 | C20 | C19 | H4 | 3.0° | 0.0° |
C23 | C20 | C21 | H6 | 3.5° | 0.0° |
C21 | C20 | C23 | C24 | 114.9° | 90.0° |
C20 | C21 | C22 | H6 | 180.0° | 180.0° |
C21 | C20 | C23 | H2 | 5.2° | 30.0° |
C21 | C20 | C23 | H3 | 125.0° | 150.0° |
C21 | C20 | C19 | H4 | 178.9° | 179.8° |
C20 | C21 | C22 | H7 | 178.8° | 180.0° |
O25 | C24 | C23 | O26 | 176.6° | 179.9° |
O25 | C24 | O26 | H1 | 0.0° | 0.1° |
O25 | C24 | C23 | H2 | 122.3° | 120.0° |
O25 | C24 | C23 | H3 | 2.4° | 120.1° |
C23 | C24 | O26 | H1 | 176.4° | 180.0° |
C24 | C23 | H2 | H3 | 119.7° | 120.0° |
O26 | C24 | C23 | H2 | 54.3° | 59.9° |
O26 | C24 | C23 | H3 | 174.2° | 60.0° |
H4 | C19 | C18 | H5 | 0.1° | 0.1° |
H6 | C21 | C22 | H7 | 1.2° | 0.0° |
H9 | C14 | C15 | H11 | 60.1° | 180.0° |
H9 | C14 | C15 | H12 | 59.9° | 60.0° |
H9 | C14 | C15 | H13 | 179.9° | 60.0° |
H10 | C14 | C15 | H11 | 60.1° | 60.0° |
H10 | C14 | C15 | H12 | 179.9° | 180.0° |
H10 | C14 | C15 | H13 | 59.8° | 60.0° |
H11 | C15 | H12 | H13 | 120.0° | 120.0° |
H14 | C13 | H15 | H16 | 120.0° | 120.0° |
H17 | C11 | C10 | H18 | 0.4° | 0.0° |