16T
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O9 | C8 | doub | 1.22Å | 1.23Å | |
N7 | C8 | sing | 1.35Å | 1.39Å | |
N7 | C5 | sing | 1.35Å | 1.38Å | |
C8 | C2 | sing | 1.42Å | 1.49Å | |
O6 | C5 | doub | 1.22Å | 1.22Å | |
C5 | N4 | sing | 1.35Å | 1.38Å | |
C2 | C1 | sing | 1.51Å | 1.48Å | |
C2 | C3 | doub | 1.35Å | 1.33Å | |
CL1 | C30 | sing | 1.74Å | 1.72Å | |
N4 | C3 | sing | 1.37Å | 1.37Å | |
N4 | C10 | sing | 1.46Å | 1.44Å | |
C30 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
C30 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
C10 | C15 | sing | 1.53Å | 1.50Å | |
C10 | C11 | sing | 1.53Å | 1.52Å | |
C31 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | N14 | sing | 1.47Å | 1.49Å | |
C11 | C12 | sing | 1.53Å | 1.52Å | |
O18 | S16 | doub | 1.42Å | 1.45Å | |
C26 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
C26 | O25 | sing | 1.36Å | 1.39Å | |
N14 | S16 | sing | 1.66Å | 1.71Å | |
N14 | C13 | sing | 1.47Å | 1.50Å | |
C12 | C13 | sing | 1.53Å | 1.52Å | |
O25 | C23 | sing | 1.36Å | 1.38Å | |
S16 | C19 | sing | 1.76Å | 1.78Å | |
S16 | O17 | doub | 1.42Å | 1.45Å | |
C24 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
C24 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C23 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C22 | O33 | sing | 1.36Å | 1.37Å | |
C22 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.08Å | 1.08Å | |
N7 | H5 | sing | 0.97Å | 1.00Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C11 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C13 | H12 | sing | 1.09Å | 1.10Å | |
C15 | H13 | sing | 1.09Å | 1.10Å | |
C15 | H14 | sing | 1.09Å | 1.10Å | |
C20 | H15 | sing | 1.08Å | 1.08Å | |
C21 | H16 | sing | 1.08Å | 1.08Å | |
C24 | H17 | sing | 1.08Å | 1.08Å | |
C27 | H18 | sing | 1.08Å | 1.08Å | |
C28 | H19 | sing | 1.08Å | 1.08Å | |
C29 | H20 | sing | 1.08Å | 1.08Å | |
C31 | H21 | sing | 1.08Å | 1.08Å | |
O33 | H22 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O9 | C8 | N7 | 123.1° | 120.3° |
O9 | C8 | C2 | 121.8° | 120.3° |
C8 | N7 | C5 | 127.0° | 120.3° |
N7 | C8 | C2 | 115.0° | 119.4° |
C8 | N7 | H5 | 116.5° | 119.9° |
N7 | C5 | O6 | 122.2° | 119.6° |
N7 | C5 | N4 | 114.7° | 120.9° |
C5 | N7 | H5 | 116.4° | 119.8° |
C8 | C2 | C1 | 121.3° | 120.5° |
C8 | C2 | C3 | 117.1° | 119.1° |
O6 | C5 | N4 | 123.1° | 119.5° |
C5 | N4 | C3 | 121.9° | 120.6° |
C5 | N4 | C10 | 117.3° | 119.7° |
C1 | C2 | C3 | 121.6° | 120.4° |
C2 | C1 | H1 | 109.5° | 109.5° |
C2 | C1 | H2 | 109.5° | 109.5° |
C2 | C1 | H3 | 109.5° | 109.5° |
C2 | C3 | N4 | 124.2° | 119.7° |
C2 | C3 | H4 | 117.9° | 120.2° |
CL1 | C30 | C29 | 122.5° | 119.9° |
CL1 | C30 | C31 | 117.4° | 120.0° |
C3 | N4 | C10 | 120.8° | 119.7° |
N4 | C3 | H4 | 117.9° | 120.2° |
N4 | C10 | C15 | 111.7° | 109.5° |
N4 | C10 | C11 | 113.9° | 109.5° |
N4 | C10 | H6 | 106.4° | 109.5° |
C29 | C30 | C31 | 120.2° | 120.1° |
C30 | C29 | C28 | 119.2° | 120.1° |
C30 | C29 | H20 | 120.4° | 120.0° |
C30 | C31 | C26 | 120.7° | 119.9° |
C30 | C31 | H21 | 119.6° | 120.1° |
C29 | C28 | C27 | 120.9° | 120.1° |
C29 | C28 | H19 | 119.5° | 119.9° |
C28 | C29 | H20 | 120.4° | 120.0° |
C15 | C10 | C11 | 112.9° | 109.3° |
C10 | C15 | N14 | 105.7° | 108.8° |
C15 | C10 | H6 | 105.7° | 109.5° |
C10 | C15 | H13 | 110.4° | 109.5° |
C10 | C15 | H14 | 110.4° | 109.6° |
C10 | C11 | C12 | 112.3° | 109.6° |
C11 | C10 | H6 | 105.5° | 109.5° |
C10 | C11 | H7 | 108.8° | 109.5° |
C10 | C11 | H8 | 108.8° | 109.5° |
C31 | C26 | C27 | 119.5° | 119.9° |
C31 | C26 | O25 | 115.2° | 120.0° |
C26 | C31 | H21 | 119.6° | 120.0° |
C28 | C27 | C26 | 119.5° | 120.0° |
C28 | C27 | H18 | 120.2° | 120.0° |
C27 | C28 | H19 | 119.6° | 120.0° |
C15 | N14 | S16 | 115.3° | 120.6° |
C15 | N14 | C13 | 112.6° | 118.8° |
N14 | C15 | H13 | 110.4° | 109.6° |
N14 | C15 | H14 | 110.4° | 109.6° |
C11 | C12 | C13 | 110.7° | 109.3° |
C12 | C11 | H7 | 108.8° | 109.5° |
C12 | C11 | H8 | 108.7° | 109.4° |
C11 | C12 | H9 | 109.1° | 109.4° |
C11 | C12 | H10 | 109.2° | 109.5° |
O18 | S16 | N14 | 107.2° | 106.4° |
O18 | S16 | C19 | 105.7° | 106.4° |
O18 | S16 | O17 | 124.2° | 123.2° |
C27 | C26 | O25 | 125.2° | 120.1° |
C26 | C27 | H18 | 120.2° | 120.1° |
C26 | O25 | C23 | 120.3° | 118.0° |
S16 | N14 | C13 | 117.6° | 120.6° |
N14 | S16 | C19 | 100.6° | 107.2° |
N14 | S16 | O17 | 107.3° | 106.4° |
N14 | C13 | C12 | 108.2° | 108.8° |
N14 | C13 | H11 | 109.8° | 109.7° |
N14 | C13 | H12 | 109.8° | 109.7° |
C13 | C12 | H9 | 109.1° | 109.5° |
C13 | C12 | H10 | 109.2° | 109.6° |
C12 | C13 | H11 | 109.8° | 109.5° |
C12 | C13 | H12 | 109.8° | 109.6° |
O25 | C23 | C24 | 119.3° | 120.1° |
O25 | C23 | C22 | 120.7° | 120.1° |
C19 | S16 | O17 | 109.5° | 106.4° |
S16 | C19 | C24 | 119.0° | 119.9° |
S16 | C19 | C20 | 118.9° | 119.9° |
C23 | C24 | C19 | 118.5° | 120.0° |
C24 | C23 | C22 | 119.9° | 119.8° |
C23 | C24 | H17 | 120.7° | 120.0° |
C24 | C19 | C20 | 122.1° | 120.2° |
C19 | C24 | H17 | 120.7° | 120.0° |
C23 | C22 | O33 | 120.7° | 120.1° |
C23 | C22 | C21 | 120.9° | 119.8° |
C19 | C20 | C21 | 118.8° | 120.2° |
C19 | C20 | H15 | 120.6° | 120.0° |
O33 | C22 | C21 | 118.4° | 120.1° |
C22 | O33 | H22 | 109.5° | 114.0° |
C22 | C21 | C20 | 119.7° | 120.0° |
C22 | C21 | H16 | 120.1° | 120.0° |
C21 | C20 | H15 | 120.6° | 119.9° |
C20 | C21 | H16 | 120.1° | 120.0° |
H1 | C1 | H2 | 109.5° | 109.4° |
H1 | C1 | H3 | 109.5° | 109.4° |
H2 | C1 | H3 | 109.5° | 109.5° |
H7 | C11 | H8 | 109.4° | 109.4° |
H9 | C12 | H10 | 109.5° | 109.5° |
H11 | C13 | H12 | 109.5° | 109.5° |
H13 | C15 | H14 | 109.5° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O9 | C8 | N7 | C2 | 179.5° | 179.5° |
O9 | C8 | N7 | C5 | 179.9° | 180.0° |
O9 | C8 | C2 | C1 | 0.4° | 0.3° |
O9 | C8 | C2 | C3 | 178.8° | 180.0° |
O9 | C8 | N7 | H5 | 0.1° | 0.5° |
C8 | N7 | C5 | H5 | 180.0° | 179.5° |
C8 | N7 | C5 | O6 | 178.6° | 179.8° |
C8 | N7 | C5 | N4 | 1.6° | 0.2° |
N7 | C8 | C2 | C1 | 179.1° | 179.8° |
N7 | C8 | C2 | C3 | 1.6° | 0.5° |
C5 | N7 | C8 | C2 | 0.6° | 0.5° |
N7 | C5 | O6 | N4 | 179.8° | 180.0° |
N7 | C5 | N4 | C3 | 2.8° | 0.1° |
N7 | C5 | N4 | C10 | 176.6° | 180.0° |
C8 | C2 | C1 | C3 | 179.2° | 179.7° |
C8 | C2 | C3 | N4 | 0.5° | 0.2° |
C8 | C2 | C1 | H1 | 180.0° | 90.3° |
C8 | C2 | C1 | H2 | 60.0° | 29.7° |
C8 | C2 | C1 | H3 | 60.0° | 149.7° |
C8 | C2 | C3 | H4 | 179.5° | 179.7° |
C2 | C8 | N7 | H5 | 179.4° | 180.0° |
O6 | C5 | N4 | C3 | 177.4° | 179.9° |
O6 | C5 | N4 | C10 | 3.2° | 0.0° |
O6 | C5 | N7 | H5 | 1.4° | 0.3° |
C5 | N4 | C3 | C2 | 1.9° | 0.0° |
C5 | N4 | C3 | C10 | 179.4° | 179.9° |
C5 | N4 | C10 | C15 | 103.0° | 60.0° |
C5 | N4 | C10 | C11 | 127.7° | 59.9° |
C5 | N4 | C3 | H4 | 178.1° | 180.0° |
N4 | C5 | N7 | H5 | 178.4° | 179.7° |
C5 | N4 | C10 | H6 | 11.9° | 179.9° |
C1 | C2 | C3 | N4 | 179.8° | 180.0° |
C2 | C1 | H1 | H2 | 120.0° | 120.0° |
C2 | C1 | H1 | H3 | 120.0° | 120.1° |
C2 | C1 | H2 | H3 | 120.0° | 120.1° |
C1 | C2 | C3 | H4 | 0.2° | 0.0° |
C2 | C3 | N4 | H4 | 180.0° | 180.0° |
C2 | C3 | N4 | C10 | 177.5° | 180.0° |
C3 | C2 | C1 | H1 | 0.8° | 90.0° |
C3 | C2 | C1 | H2 | 119.2° | 150.0° |
C3 | C2 | C1 | H3 | 120.8° | 30.0° |
CL1 | C30 | C29 | C31 | 179.0° | 179.8° |
CL1 | C30 | C29 | C28 | 178.8° | 179.9° |
CL1 | C30 | C31 | C26 | 178.9° | 179.7° |
CL1 | C30 | C29 | H20 | 1.2° | 0.0° |
CL1 | C30 | C31 | H21 | 1.1° | 0.2° |
C3 | N4 | C10 | C15 | 77.6° | 120.0° |
C3 | N4 | C10 | C11 | 51.7° | 120.2° |
C3 | N4 | C10 | H6 | 167.6° | 0.1° |
N4 | C10 | C15 | C11 | 129.9° | 120.0° |
N4 | C10 | C15 | H6 | 115.3° | 120.1° |
N4 | C10 | C11 | H6 | 116.4° | 120.1° |
N4 | C10 | C15 | N14 | 173.2° | 174.5° |
N4 | C10 | C11 | C12 | 178.9° | 178.7° |
C10 | N4 | C3 | H4 | 2.5° | 0.1° |
N4 | C10 | C11 | H7 | 58.5° | 58.6° |
N4 | C10 | C11 | H8 | 60.6° | 61.4° |
N4 | C10 | C15 | H13 | 67.4° | 54.8° |
N4 | C10 | C15 | H14 | 53.8° | 65.6° |
C30 | C29 | C28 | H20 | 180.0° | 179.9° |
C29 | C30 | C31 | C26 | 0.2° | 0.5° |
C30 | C29 | C28 | C27 | 0.2° | 0.0° |
C30 | C29 | C28 | H19 | 179.8° | 180.0° |
C29 | C30 | C31 | H21 | 179.9° | 180.0° |
C31 | C30 | C29 | C28 | 0.2° | 0.3° |
C30 | C31 | C26 | H21 | 180.0° | 179.5° |
C30 | C31 | C26 | C27 | 0.2° | 0.5° |
C30 | C31 | C26 | O25 | 178.6° | 179.8° |
C31 | C30 | C29 | H20 | 179.8° | 179.8° |
C29 | C28 | C27 | H19 | 180.0° | 180.0° |
C29 | C28 | C27 | C26 | 0.2° | 0.0° |
C29 | C28 | C27 | H18 | 179.8° | 180.0° |
C15 | C10 | C11 | H6 | 114.9° | 119.9° |
C10 | C15 | N14 | H13 | 119.4° | 119.7° |
C10 | C15 | N14 | H14 | 119.4° | 119.8° |
C15 | C10 | C11 | C12 | 52.4° | 61.3° |
C10 | C15 | N14 | S16 | 156.6° | 126.4° |
C10 | C15 | N14 | C13 | 64.6° | 53.6° |
C15 | C10 | C11 | H7 | 172.8° | 178.6° |
C15 | C10 | C11 | H8 | 68.1° | 58.6° |
C10 | C15 | H13 | H14 | 121.7° | 120.3° |
C11 | C10 | C15 | N14 | 56.9° | 54.6° |
C10 | C11 | C12 | H7 | 120.4° | 120.1° |
C10 | C11 | C12 | H8 | 120.4° | 120.0° |
C10 | C11 | C12 | C13 | 50.0° | 61.3° |
C10 | C11 | H7 | H8 | 118.7° | 120.0° |
C10 | C11 | C12 | H9 | 70.2° | 58.6° |
C10 | C11 | C12 | H10 | 170.2° | 178.7° |
C11 | C10 | C15 | H13 | 62.5° | 65.2° |
C11 | C10 | C15 | H14 | 176.3° | 174.4° |
C31 | C26 | C27 | C28 | 0.2° | 0.2° |
C31 | C26 | C27 | O25 | 178.3° | 179.7° |
C31 | C26 | O25 | C23 | 151.8° | 90.3° |
C31 | C26 | C27 | H18 | 179.8° | 179.7° |
C28 | C27 | C26 | H18 | 180.0° | 179.9° |
C28 | C27 | C26 | O25 | 178.4° | 179.9° |
C27 | C28 | C29 | H20 | 179.8° | 179.9° |
C15 | N14 | S16 | O18 | 47.5° | 156.4° |
C15 | N14 | S16 | C13 | 136.7° | 180.0° |
C15 | N14 | C13 | C12 | 64.8° | 53.6° |
C15 | N14 | S16 | C19 | 62.7° | 90.0° |
C15 | N14 | S16 | O17 | 177.1° | 23.5° |
N14 | C15 | C10 | H6 | 57.9° | 65.3° |
C15 | N14 | C13 | H11 | 55.0° | 173.4° |
C15 | N14 | C13 | H12 | 175.4° | 66.2° |
N14 | C15 | H13 | H14 | 121.8° | 120.4° |
C11 | C12 | C13 | N14 | 54.7° | 54.6° |
C11 | C12 | C13 | H9 | 120.2° | 119.9° |
C11 | C12 | C13 | H10 | 120.2° | 120.0° |
C12 | C11 | C10 | H6 | 62.6° | 58.6° |
C12 | C11 | H7 | H8 | 118.7° | 119.8° |
C11 | C12 | H9 | H10 | 119.4° | 120.0° |
C11 | C12 | C13 | H11 | 65.0° | 174.4° |
C11 | C12 | C13 | H12 | 174.5° | 65.4° |
O18 | S16 | N14 | C19 | 110.2° | 113.6° |
O18 | S16 | N14 | O17 | 135.4° | 132.9° |
O18 | S16 | N14 | C13 | 175.9° | 23.6° |
O18 | S16 | C19 | O17 | 135.9° | 133.0° |
O18 | S16 | C19 | C24 | 17.1° | 23.2° |
O18 | S16 | C19 | C20 | 163.4° | 156.5° |
C27 | C26 | O25 | C23 | 29.9° | 90.0° |
C26 | C27 | C28 | H19 | 179.8° | 180.0° |
C27 | C26 | C31 | H21 | 179.9° | 180.0° |
C26 | O25 | C23 | C24 | 85.5° | 0.6° |
C26 | O25 | C23 | C22 | 98.0° | 179.7° |
O25 | C26 | C27 | H18 | 1.5° | 0.0° |
O25 | C26 | C31 | H21 | 1.4° | 0.3° |
S16 | N14 | C13 | C12 | 157.4° | 126.4° |
N14 | S16 | C19 | O17 | 112.8° | 113.5° |
N14 | S16 | C19 | C24 | 94.3° | 90.3° |
N14 | S16 | C19 | C20 | 85.2° | 90.0° |
S16 | N14 | C13 | H11 | 82.8° | 6.6° |
S16 | N14 | C13 | H12 | 37.7° | 113.8° |
S16 | N14 | C15 | H13 | 84.0° | 113.9° |
S16 | N14 | C15 | H14 | 37.2° | 6.6° |
N14 | C13 | C12 | H11 | 119.8° | 119.8° |
N14 | C13 | C12 | H12 | 119.8° | 120.0° |
C13 | N14 | S16 | C19 | 73.9° | 90.0° |
C13 | N14 | S16 | O17 | 40.5° | 156.5° |
N14 | C13 | C12 | H9 | 65.4° | 65.3° |
N14 | C13 | C12 | H10 | 174.9° | 174.6° |
N14 | C13 | H11 | H12 | 120.6° | 120.5° |
C13 | N14 | C15 | H13 | 54.8° | 66.1° |
C13 | N14 | C15 | H14 | 176.0° | 173.4° |
C13 | C12 | C11 | H7 | 170.4° | 178.6° |
C13 | C12 | C11 | H8 | 70.4° | 58.7° |
C13 | C12 | H9 | H10 | 119.4° | 120.2° |
C12 | C13 | H11 | H12 | 120.6° | 120.2° |
O25 | C23 | C24 | C22 | 176.4° | 179.7° |
O25 | C23 | C24 | C19 | 178.4° | 179.8° |
O25 | C23 | C22 | O33 | 2.9° | 0.1° |
O25 | C23 | C22 | C21 | 177.1° | 180.0° |
O25 | C23 | C24 | H17 | 1.6° | 0.3° |
S16 | C19 | C24 | C23 | 177.4° | 179.7° |
S16 | C19 | C24 | C20 | 179.4° | 179.7° |
S16 | C19 | C20 | C21 | 178.6° | 180.0° |
S16 | C19 | C20 | H15 | 1.4° | 0.1° |
S16 | C19 | C24 | H17 | 2.6° | 0.3° |
O17 | S16 | C19 | C24 | 153.0° | 156.2° |
O17 | S16 | C19 | C20 | 27.6° | 23.5° |
C23 | C24 | C19 | H17 | 180.0° | 179.5° |
C23 | C24 | C19 | C20 | 2.0° | 0.6° |
C24 | C23 | C22 | O33 | 179.3° | 179.8° |
C24 | C23 | C22 | C21 | 0.7° | 0.3° |
C19 | C24 | C23 | C22 | 2.0° | 0.6° |
C24 | C19 | C20 | C21 | 0.8° | 0.3° |
C24 | C19 | C20 | H15 | 179.2° | 179.8° |
C23 | C22 | O33 | C21 | 180.0° | 179.9° |
C23 | C22 | C21 | C20 | 0.5° | 0.0° |
C23 | C22 | C21 | H16 | 179.4° | 180.0° |
C22 | C23 | C24 | H17 | 178.0° | 180.0° |
C23 | C22 | O33 | H22 | 180.0° | 90.1° |
C19 | C20 | C21 | C22 | 0.5° | 0.1° |
C19 | C20 | C21 | H15 | 180.0° | 179.9° |
C19 | C20 | C21 | H16 | 179.5° | 179.9° |
C20 | C19 | C24 | H17 | 177.9° | 179.9° |
O33 | C22 | C21 | C20 | 179.4° | 180.0° |
O33 | C22 | C21 | H16 | 0.6° | 0.0° |
C22 | C21 | C20 | H16 | 180.0° | 180.0° |
C22 | C21 | C20 | H15 | 179.5° | 180.0° |
C21 | C22 | O33 | H22 | 0.0° | 90.0° |
H1 | C1 | H2 | H3 | 120.0° | 119.9° |
H6 | C10 | C11 | H7 | 57.9° | 61.5° |
H6 | C10 | C11 | H8 | 177.0° | 178.6° |
H6 | C10 | C15 | H13 | 177.3° | 174.9° |
H6 | C10 | C15 | H14 | 61.6° | 54.5° |
H7 | C11 | C12 | H9 | 50.3° | 61.5° |
H7 | C11 | C12 | H10 | 69.3° | 58.5° |
H8 | C11 | C12 | H9 | 169.4° | 178.7° |
H8 | C11 | C12 | H10 | 49.8° | 61.3° |
H9 | C12 | C13 | H11 | 174.8° | 54.6° |
H9 | C12 | C13 | H12 | 54.4° | 174.7° |
H10 | C12 | C13 | H11 | 55.2° | 65.6° |
H10 | C12 | C13 | H12 | 65.2° | 54.6° |
H15 | C20 | C21 | H16 | 0.5° | 0.0° |
H18 | C27 | C28 | H19 | 0.2° | 0.0° |
H19 | C28 | C29 | H20 | 0.2° | 0.1° |