0PL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
H1 | C1 | sing | 1.09Å | 1.10Å | |
H1A | C1 | sing | 1.09Å | 1.10Å | |
C1 | H1B | sing | 1.09Å | 1.10Å | |
C1 | N2 | sing | 1.47Å | 1.47Å | |
C3 | N2 | sing | 1.47Å | 1.47Å | |
N2 | S27 | sing | 1.66Å | 1.63Å | |
H3 | C3 | sing | 1.09Å | 1.10Å | |
C4 | C3 | sing | 1.51Å | 1.51Å | |
C3 | H3A | sing | 1.09Å | 1.10Å | |
C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
H5 | C5 | sing | 1.08Å | 1.08Å | |
C11 | C6 | sing | 1.51Å | 1.52Å | |
C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
H7 | C7 | sing | 1.08Å | 1.08Å | |
C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
C9 | CL1 | sing | 1.74Å | 1.73Å | |
C13 | C11 | sing | 1.53Å | 1.53Å | |
C17 | C11 | sing | 1.51Å | 1.52Å | |
H11 | C11 | sing | 1.09Å | 1.10Å | |
C14 | C13 | sing | 1.51Å | 1.52Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H13A | sing | 1.09Å | 1.10Å | |
O15 | C14 | doub | 1.21Å | 1.25Å | |
O16 | C14 | sing | 1.34Å | 1.25Å | |
O16 | HO16 | sing | 0.97Å | 0.95Å | |
C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
C17 | C26 | sing | 1.36Å | 1.40Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
H18 | C18 | sing | 1.08Å | 1.08Å | |
H19 | C19 | sing | 1.08Å | 1.08Å | |
C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
N21 | C20 | sing | 1.37Å | 1.36Å | Aromatic |
C20 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
C22 | N21 | sing | 1.46Å | 1.46Å | |
N21 | N23 | sing | 1.40Å | 1.36Å | Aromatic |
H22 | C22 | sing | 1.09Å | 1.10Å | |
H22B | C22 | sing | 1.09Å | 1.10Å | |
C22 | H22A | sing | 1.09Å | 1.10Å | |
N23 | N24 | doub | 1.29Å | 1.32Å | Aromatic |
C25 | N24 | sing | 1.35Å | 1.36Å | Aromatic |
C25 | C26 | doub | 1.40Å | 1.41Å | Aromatic |
C26 | H26 | sing | 1.08Å | 1.08Å | |
C30 | S27 | sing | 1.76Å | 1.76Å | |
S27 | O28 | doub | 1.42Å | 1.43Å | |
S27 | O29 | doub | 1.42Å | 1.43Å | |
C35 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
C31 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
C32 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
C31 | H31 | sing | 1.08Å | 1.08Å | |
C33 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
H32 | C32 | sing | 1.08Å | 1.08Å | |
H33 | C33 | sing | 1.08Å | 1.08Å | |
C33 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
H34 | C34 | sing | 1.08Å | 1.08Å | |
C34 | C35 | sing | 1.38Å | 1.38Å | Aromatic |
C35 | H35 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
H1 | C1 | H1A | 109.5° | 109.5° |
H1 | C1 | H1B | 109.5° | 109.4° |
H1 | C1 | N2 | 109.5° | 109.4° |
H1A | C1 | H1B | 109.5° | 109.5° |
H1A | C1 | N2 | 109.4° | 109.4° |
H1B | C1 | N2 | 109.5° | 109.5° |
C1 | N2 | C3 | 114.0° | 120.0° |
C1 | N2 | S27 | 116.5° | 120.0° |
C3 | N2 | S27 | 117.9° | 120.0° |
N2 | C3 | H3 | 108.7° | 109.4° |
N2 | C3 | C4 | 112.5° | 109.5° |
N2 | C3 | H3A | 108.7° | 109.4° |
N2 | S27 | C30 | 104.6° | 107.2° |
N2 | S27 | O28 | 106.8° | 106.4° |
N2 | S27 | O29 | 107.5° | 106.4° |
H3 | C3 | C4 | 108.7° | 109.5° |
H3 | C3 | H3A | 109.5° | 109.5° |
C4 | C3 | H3A | 108.7° | 109.5° |
C3 | C4 | C5 | 120.0° | 120.0° |
C3 | C4 | C9 | 121.5° | 120.0° |
C5 | C4 | C9 | 118.4° | 120.0° |
C4 | C5 | C6 | 121.6° | 120.0° |
C4 | C5 | H5 | 119.2° | 120.0° |
C4 | C9 | C8 | 120.8° | 120.0° |
C4 | C9 | CL1 | 120.2° | 120.0° |
C6 | C5 | H5 | 119.2° | 120.0° |
C5 | C6 | C11 | 121.6° | 120.0° |
C5 | C6 | C7 | 118.5° | 120.1° |
C11 | C6 | C7 | 119.9° | 120.0° |
C6 | C11 | C13 | 112.0° | 109.5° |
C6 | C11 | C17 | 110.8° | 109.4° |
C6 | C11 | H11 | 106.2° | 109.5° |
C6 | C7 | H7 | 119.6° | 120.0° |
C6 | C7 | C8 | 120.7° | 120.0° |
H7 | C7 | C8 | 119.7° | 120.0° |
C7 | C8 | H8 | 120.0° | 120.0° |
C7 | C8 | C9 | 119.9° | 120.0° |
H8 | C8 | C9 | 120.0° | 120.0° |
C8 | C9 | CL1 | 118.9° | 120.0° |
C13 | C11 | C17 | 114.8° | 109.5° |
C13 | C11 | H11 | 106.2° | 109.5° |
C11 | C13 | C14 | 113.6° | 109.5° |
C11 | C13 | H13 | 108.4° | 109.5° |
C11 | C13 | H13A | 108.4° | 109.5° |
C17 | C11 | H11 | 106.2° | 109.4° |
C11 | C17 | C18 | 123.0° | 119.6° |
C11 | C17 | C26 | 118.4° | 119.6° |
C14 | C13 | H13 | 108.4° | 109.4° |
C14 | C13 | H13A | 108.4° | 109.5° |
C13 | C14 | O15 | 117.1° | 119.9° |
C13 | C14 | O16 | 118.4° | 120.0° |
H13 | C13 | H13A | 109.5° | 109.4° |
O15 | C14 | O16 | 124.6° | 120.0° |
C14 | O16 | HO16 | 109.5° | 117.0° |
C18 | C17 | C26 | 118.6° | 120.8° |
C17 | C18 | C19 | 121.3° | 120.4° |
C17 | C18 | H18 | 119.4° | 119.8° |
C17 | C26 | C25 | 120.5° | 119.9° |
C17 | C26 | H26 | 119.7° | 120.1° |
C19 | C18 | H18 | 119.4° | 119.7° |
C18 | C19 | H19 | 120.1° | 120.1° |
C18 | C19 | C20 | 119.9° | 119.7° |
H19 | C19 | C20 | 120.1° | 120.2° |
C19 | C20 | N21 | 134.4° | 133.9° |
C19 | C20 | C25 | 120.0° | 119.9° |
N21 | C20 | C25 | 105.5° | 106.1° |
C20 | N21 | C22 | 129.6° | 126.8° |
C20 | N21 | N23 | 110.1° | 106.5° |
C20 | C25 | N24 | 107.3° | 107.7° |
C20 | C25 | C26 | 119.8° | 119.3° |
C22 | N21 | N23 | 120.4° | 126.8° |
N21 | C22 | H22 | 109.5° | 109.5° |
N21 | C22 | H22B | 109.5° | 109.5° |
N21 | C22 | H22A | 109.4° | 109.4° |
N21 | N23 | N24 | 107.2° | 109.4° |
H22 | C22 | H22B | 109.5° | 109.5° |
H22 | C22 | H22A | 109.5° | 109.5° |
H22B | C22 | H22A | 109.5° | 109.4° |
N23 | N24 | C25 | 109.9° | 110.3° |
N24 | C25 | C26 | 133.0° | 133.1° |
C25 | C26 | H26 | 119.8° | 120.0° |
C30 | S27 | O28 | 108.4° | 106.4° |
C30 | S27 | O29 | 108.3° | 106.4° |
S27 | C30 | C35 | 119.8° | 120.0° |
S27 | C30 | C31 | 119.9° | 120.0° |
O28 | S27 | O29 | 120.1° | 123.2° |
C35 | C30 | C31 | 120.3° | 120.0° |
C30 | C35 | C34 | 119.7° | 120.0° |
C30 | C35 | H35 | 120.1° | 120.0° |
C30 | C31 | C32 | 119.6° | 120.0° |
C30 | C31 | H31 | 120.2° | 120.0° |
C32 | C31 | H31 | 120.2° | 120.0° |
C31 | C32 | C33 | 120.1° | 120.0° |
C31 | C32 | H32 | 120.0° | 120.0° |
C33 | C32 | H32 | 120.0° | 120.0° |
C32 | C33 | H33 | 119.9° | 120.0° |
C32 | C33 | C34 | 120.2° | 120.0° |
H33 | C33 | C34 | 119.9° | 120.0° |
C33 | C34 | H34 | 119.9° | 120.0° |
C33 | C34 | C35 | 120.1° | 120.0° |
H34 | C34 | C35 | 119.9° | 120.0° |
C34 | C35 | H35 | 120.2° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
H1 | C1 | H1A | H1B | 120.0° | 120.0° |
H1 | C1 | H1A | N2 | 120.0° | 120.0° |
H1 | C1 | H1B | N2 | 120.0° | 119.9° |
H1 | C1 | N2 | C3 | 180.0° | 30.0° |
H1 | C1 | N2 | S27 | 37.4° | 150.1° |
H1A | C1 | H1B | N2 | 120.0° | 120.0° |
H1A | C1 | N2 | C3 | 60.0° | 150.0° |
H1A | C1 | N2 | S27 | 82.6° | 30.0° |
H1B | C1 | N2 | C3 | 60.0° | 89.9° |
H1B | C1 | N2 | S27 | 157.4° | 90.0° |
C1 | N2 | C3 | S27 | 142.0° | 179.9° |
C1 | N2 | C3 | H3 | 58.0° | 155.0° |
C1 | N2 | C3 | C4 | 62.5° | 85.0° |
C1 | N2 | C3 | H3A | 177.1° | 35.1° |
C1 | N2 | S27 | C30 | 63.8° | 90.0° |
C1 | N2 | S27 | O28 | 51.0° | 156.5° |
C1 | N2 | S27 | O29 | 178.8° | 23.5° |
N2 | C3 | H3 | C4 | 122.7° | 120.0° |
N2 | C3 | H3 | H3A | 118.6° | 119.9° |
N2 | C3 | C4 | H3A | 120.4° | 120.0° |
N2 | C3 | C4 | C5 | 100.3° | 105.2° |
N2 | C3 | C4 | C9 | 79.7° | 75.0° |
C3 | N2 | S27 | C30 | 77.3° | 90.1° |
C3 | N2 | S27 | O28 | 167.9° | 23.5° |
C3 | N2 | S27 | O29 | 37.7° | 156.4° |
S27 | N2 | C3 | H3 | 84.1° | 25.0° |
S27 | N2 | C3 | C4 | 155.5° | 94.9° |
S27 | N2 | C3 | H3A | 35.1° | 145.0° |
N2 | S27 | C30 | O28 | 113.7° | 113.6° |
N2 | S27 | C30 | O29 | 114.5° | 113.5° |
N2 | S27 | O28 | O29 | 122.6° | 123.0° |
N2 | S27 | C30 | C35 | 85.5° | 90.3° |
N2 | S27 | C30 | C31 | 94.4° | 90.0° |
H3 | C3 | C4 | H3A | 119.2° | 120.1° |
H3 | C3 | C4 | C5 | 20.1° | 14.7° |
H3 | C3 | C4 | C9 | 159.9° | 165.0° |
C3 | C4 | C5 | C9 | 180.0° | 179.7° |
C3 | C4 | C5 | C6 | 180.0° | 180.0° |
C3 | C4 | C5 | H5 | 0.0° | 0.0° |
C3 | C4 | C9 | C8 | 180.0° | 179.7° |
C3 | C4 | C9 | CL1 | 0.0° | 0.0° |
H3A | C3 | C4 | C5 | 139.2° | 134.8° |
H3A | C3 | C4 | C9 | 40.8° | 45.0° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C11 | 179.9° | 180.0° |
C4 | C5 | C6 | C7 | 0.0° | 0.1° |
C5 | C4 | C9 | C8 | 0.0° | 0.6° |
C5 | C4 | C9 | CL1 | 180.0° | 179.8° |
C9 | C4 | C5 | C6 | 0.0° | 0.3° |
C9 | C4 | C5 | H5 | 180.0° | 179.7° |
C4 | C9 | C8 | C7 | 0.0° | 0.6° |
C4 | C9 | C8 | H8 | 180.0° | 179.7° |
C4 | C9 | C8 | CL1 | 180.0° | 179.6° |
C5 | C6 | C11 | C7 | 180.0° | 180.0° |
C5 | C6 | C7 | H7 | 180.0° | 180.0° |
C5 | C6 | C7 | C8 | 0.0° | 0.0° |
C5 | C6 | C11 | C13 | 85.8° | 128.1° |
C5 | C6 | C11 | C17 | 43.8° | 111.9° |
C5 | C6 | C11 | H11 | 158.7° | 8.1° |
H5 | C5 | C6 | C11 | 0.1° | 0.0° |
H5 | C5 | C6 | C7 | 180.0° | 180.0° |
C11 | C6 | C7 | H7 | 0.1° | 0.0° |
C11 | C6 | C7 | C8 | 179.9° | 180.0° |
C6 | C11 | C13 | C17 | 127.4° | 120.0° |
C6 | C11 | C13 | H11 | 115.5° | 120.0° |
C6 | C11 | C17 | H11 | 114.9° | 120.0° |
C6 | C11 | C13 | C14 | 170.5° | 65.0° |
C6 | C11 | C13 | H13 | 68.9° | 175.0° |
C6 | C11 | C13 | H13A | 49.9° | 55.0° |
C6 | C11 | C17 | C18 | 114.5° | 68.3° |
C6 | C11 | C17 | C26 | 65.5° | 112.0° |
C6 | C7 | H7 | C8 | 180.0° | 180.0° |
C6 | C7 | C8 | H8 | 179.9° | 180.0° |
C6 | C7 | C8 | C9 | 0.0° | 0.3° |
C7 | C6 | C11 | C13 | 94.3° | 51.8° |
C7 | C6 | C11 | C17 | 136.1° | 68.2° |
C7 | C6 | C11 | H11 | 21.2° | 171.9° |
H7 | C7 | C8 | H8 | 0.1° | 0.0° |
H7 | C7 | C8 | C9 | 180.0° | 179.7° |
C7 | C8 | H8 | C9 | 180.0° | 179.7° |
C7 | C8 | C9 | CL1 | 180.0° | 179.7° |
H8 | C8 | C9 | CL1 | 0.0° | 0.0° |
C13 | C11 | C17 | H11 | 117.0° | 120.0° |
C11 | C13 | C14 | H13 | 120.6° | 120.0° |
C11 | C13 | C14 | H13A | 120.6° | 120.1° |
C11 | C13 | H13 | H13A | 118.1° | 120.0° |
C11 | C13 | C14 | O15 | 135.9° | 0.0° |
C11 | C13 | C14 | O16 | 44.1° | 180.0° |
C13 | C11 | C17 | C18 | 13.6° | 51.7° |
C13 | C11 | C17 | C26 | 166.4° | 128.0° |
C17 | C11 | C13 | C14 | 62.0° | 175.0° |
C17 | C11 | C13 | H13 | 58.6° | 55.0° |
C17 | C11 | C13 | H13A | 177.4° | 65.0° |
C11 | C17 | C18 | C26 | 180.0° | 179.7° |
C11 | C17 | C18 | C19 | 179.9° | 180.0° |
C11 | C17 | C18 | H18 | 0.1° | 0.0° |
C11 | C17 | C26 | C25 | 179.9° | 179.8° |
C11 | C17 | C26 | H26 | 0.1° | 0.1° |
H11 | C11 | C13 | C14 | 55.0° | 55.0° |
H11 | C11 | C13 | H13 | 175.6° | 65.0° |
H11 | C11 | C13 | H13A | 65.6° | 175.0° |
H11 | C11 | C17 | C18 | 130.6° | 171.7° |
H11 | C11 | C17 | C26 | 49.4° | 8.0° |
C14 | C13 | H13 | H13A | 118.1° | 120.0° |
C13 | C14 | O15 | O16 | 180.0° | 180.0° |
C13 | C14 | O16 | HO16 | 180.0° | 180.0° |
H13 | C13 | C14 | O15 | 15.3° | 120.0° |
H13 | C13 | C14 | O16 | 164.7° | 60.0° |
H13A | C13 | C14 | O15 | 103.5° | 120.1° |
H13A | C13 | C14 | O16 | 76.6° | 59.9° |
O15 | C14 | O16 | HO16 | 0.0° | 0.0° |
C17 | C18 | C19 | H18 | 180.0° | 180.0° |
C17 | C18 | C19 | H19 | 179.9° | 180.0° |
C17 | C18 | C19 | C20 | 0.1° | 0.0° |
C18 | C17 | C26 | C25 | 0.1° | 0.5° |
C18 | C17 | C26 | H26 | 179.9° | 179.6° |
C26 | C17 | C18 | C19 | 0.1° | 0.3° |
C26 | C17 | C18 | H18 | 179.9° | 179.8° |
C17 | C26 | C25 | C20 | 0.1° | 0.5° |
C17 | C26 | C25 | N24 | 180.0° | 179.8° |
C17 | C26 | C25 | H26 | 180.0° | 179.8° |
C18 | C19 | H19 | C20 | 180.0° | 180.0° |
C18 | C19 | C20 | N21 | 180.0° | 180.0° |
C18 | C19 | C20 | C25 | 0.1° | 0.0° |
H18 | C18 | C19 | H19 | 0.2° | 0.0° |
H18 | C18 | C19 | C20 | 179.8° | 180.0° |
H19 | C19 | C20 | N21 | 0.0° | 0.0° |
H19 | C19 | C20 | C25 | 179.8° | 180.0° |
C19 | C20 | N21 | C25 | 179.9° | 180.0° |
C19 | C20 | N21 | C22 | 0.1° | 0.0° |
C19 | C20 | N21 | N23 | 179.9° | 180.0° |
C19 | C20 | C25 | N24 | 179.9° | 180.0° |
C19 | C20 | C25 | C26 | 0.1° | 0.3° |
C20 | N21 | C22 | N23 | 179.9° | 180.0° |
C20 | N21 | C22 | H22 | 180.0° | 29.9° |
C20 | N21 | C22 | H22B | 59.9° | 150.0° |
C20 | N21 | C22 | H22A | 60.1° | 90.0° |
C20 | N21 | N23 | N24 | 0.0° | 0.0° |
N21 | C20 | C25 | N24 | 0.1° | 0.0° |
N21 | C20 | C25 | C26 | 180.0° | 179.8° |
C25 | C20 | N21 | C22 | 180.0° | 180.0° |
C25 | C20 | N21 | N23 | 0.1° | 0.0° |
C20 | C25 | N24 | N23 | 0.0° | 0.0° |
C20 | C25 | N24 | C26 | 179.9° | 179.8° |
C20 | C25 | C26 | H26 | 179.9° | 179.7° |
N21 | C22 | H22 | H22B | 120.0° | 120.0° |
N21 | C22 | H22 | H22A | 120.0° | 120.0° |
N21 | C22 | H22B | H22A | 120.0° | 120.0° |
C22 | N21 | N23 | N24 | 180.0° | 180.0° |
N23 | N21 | C22 | H22 | 0.0° | 150.0° |
N23 | N21 | C22 | H22B | 120.0° | 30.0° |
N23 | N21 | C22 | H22A | 120.0° | 90.0° |
N21 | N23 | N24 | C25 | 0.0° | 0.0° |
H22 | C22 | H22B | H22A | 120.0° | 120.0° |
N23 | N24 | C25 | C26 | 179.9° | 179.7° |
N24 | C25 | C26 | H26 | 0.0° | 0.1° |
C30 | S27 | O28 | O29 | 125.2° | 122.9° |
S27 | C30 | C35 | C31 | 179.9° | 179.7° |
S27 | C30 | C31 | C32 | 180.0° | 179.9° |
S27 | C30 | C31 | H31 | 0.0° | 0.1° |
S27 | C30 | C35 | C34 | 180.0° | 179.8° |
S27 | C30 | C35 | H35 | 0.0° | 0.3° |
O28 | S27 | C30 | C35 | 28.2° | 156.2° |
O28 | S27 | C30 | C31 | 151.9° | 23.5° |
O29 | S27 | C30 | C35 | 160.0° | 23.2° |
O29 | S27 | C30 | C31 | 20.0° | 156.4° |
C35 | C30 | C31 | C32 | 0.0° | 0.4° |
C35 | C30 | C31 | H31 | 180.0° | 179.7° |
C30 | C35 | C34 | C33 | 0.1° | 0.5° |
C30 | C35 | C34 | H34 | 179.9° | 179.7° |
C30 | C35 | C34 | H35 | 180.0° | 179.5° |
C30 | C31 | C32 | H31 | 180.0° | 179.9° |
C30 | C31 | C32 | C33 | 0.0° | 0.1° |
C30 | C31 | C32 | H32 | 180.0° | 179.9° |
C31 | C30 | C35 | C34 | 0.1° | 0.6° |
C31 | C30 | C35 | H35 | 180.0° | 179.9° |
C31 | C32 | C33 | H32 | 180.0° | 180.0° |
C31 | C32 | C33 | H33 | 180.0° | 180.0° |
C31 | C32 | C33 | C34 | 0.0° | 0.0° |
H31 | C31 | C32 | C33 | 180.0° | 180.0° |
H31 | C31 | C32 | H32 | 0.0° | 0.1° |
C32 | C33 | H33 | C34 | 180.0° | 180.0° |
C32 | C33 | C34 | H34 | 179.9° | 179.9° |
C32 | C33 | C34 | C35 | 0.1° | 0.2° |
H32 | C32 | C33 | H33 | 0.0° | 0.1° |
H32 | C32 | C33 | C34 | 180.0° | 180.0° |
H33 | C33 | C34 | H34 | 0.1° | 0.0° |
H33 | C33 | C34 | C35 | 179.9° | 179.8° |
C33 | C34 | H34 | C35 | 180.0° | 179.9° |
C33 | C34 | C35 | H35 | 179.9° | 180.0° |
H34 | C34 | C35 | H35 | 0.1° | 0.2° |