2P9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O41 | C02 | doub | 1.22Å | 1.26Å | |
C02 | O01 | sing | 1.35Å | 1.25Å | |
C02 | C03 | sing | 1.48Å | 1.48Å | |
C03 | C40 | sing | 1.41Å | 1.42Å | Aromatic |
C03 | N04 | doub | 1.32Å | 1.32Å | Aromatic |
C40 | C14 | doub | 1.37Å | 1.42Å | Aromatic |
O32 | C30 | doub | 1.22Å | 1.25Å | |
O31 | C30 | sing | 1.35Å | 1.26Å | |
C30 | C29 | sing | 1.46Å | 1.48Å | |
N04 | N05 | sing | 1.28Å | 1.32Å | Aromatic |
C39 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
C39 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
C14 | N05 | sing | 1.37Å | 1.33Å | Aromatic |
C14 | C15 | sing | 1.48Å | 1.50Å | |
C38 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
N05 | C06 | sing | 1.40Å | 1.42Å | |
C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
CL3 | C35 | sing | 1.74Å | 1.74Å | |
C29 | O33 | sing | 1.35Å | 1.30Å | Aromatic |
C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
O33 | C26 | sing | 1.34Å | 1.31Å | Aromatic |
C34 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
C34 | C25 | sing | 1.40Å | 1.38Å | Aromatic |
C35 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.51Å | 1.50Å | |
C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C28 | C27 | sing | 1.40Å | 1.44Å | Aromatic |
C26 | C25 | sing | 1.48Å | 1.48Å | |
C26 | C27 | doub | 1.37Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C06 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
C06 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
N20 | C19 | sing | 1.46Å | 1.44Å | |
N20 | C21 | sing | 1.35Å | 1.43Å | |
C25 | C24 | doub | 1.40Å | 1.39Å | Aromatic |
C07 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
C22 | C21 | sing | 1.47Å | 1.50Å | |
C22 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | S37 | doub | 1.71Å | 1.67Å | |
C24 | C23 | sing | 1.37Å | 1.40Å | Aromatic |
C08 | CL2 | sing | 1.74Å | 1.73Å | |
C08 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
C12 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | CL | sing | 1.74Å | 1.73Å | |
O01 | H1 | sing | 0.97Å | 0.95Å | |
C07 | H2 | sing | 1.08Å | 1.08Å | |
C12 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
C16 | H5 | sing | 1.08Å | 1.08Å | |
C17 | H6 | sing | 1.08Å | 1.08Å | |
C19 | H7 | sing | 1.09Å | 1.10Å | |
C19 | H8 | sing | 1.09Å | 1.10Å | |
N20 | H9 | sing | 0.97Å | 1.00Å | |
C23 | H10 | sing | 1.08Å | 1.08Å | |
C24 | H11 | sing | 1.08Å | 1.08Å | |
C27 | H12 | sing | 1.08Å | 1.08Å | |
C28 | H13 | sing | 1.08Å | 1.08Å | |
O31 | H14 | sing | 0.97Å | 0.95Å | |
C34 | H15 | sing | 1.08Å | 1.08Å | |
C38 | H16 | sing | 1.08Å | 1.08Å | |
C39 | H17 | sing | 1.08Å | 1.08Å | |
C40 | H18 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O41 | C02 | O01 | 122.2° | 120.0° |
O41 | C02 | C03 | 119.7° | 120.0° |
O01 | C02 | C03 | 118.0° | 120.0° |
C02 | O01 | H1 | 109.5° | 117.0° |
C02 | C03 | C40 | 127.5° | 126.3° |
C02 | C03 | N04 | 123.6° | 126.3° |
C40 | C03 | N04 | 108.9° | 107.3° |
C03 | C40 | C14 | 103.8° | 105.5° |
C03 | C40 | H18 | 128.1° | 127.3° |
C03 | N04 | N05 | 109.0° | 110.4° |
C40 | C14 | N05 | 106.7° | 106.8° |
C40 | C14 | C15 | 124.7° | 126.6° |
C14 | C40 | H18 | 128.1° | 127.2° |
O32 | C30 | O31 | 123.2° | 120.0° |
O32 | C30 | C29 | 117.3° | 120.0° |
O31 | C30 | C29 | 119.4° | 120.0° |
C30 | O31 | H14 | 109.5° | 114.1° |
C30 | C29 | O33 | 122.4° | 125.9° |
C30 | C29 | C28 | 127.7° | 125.9° |
N04 | N05 | C14 | 111.5° | 109.9° |
N04 | N05 | C06 | 123.2° | 125.0° |
C38 | C39 | C15 | 120.5° | 119.8° |
C39 | C38 | C18 | 119.6° | 120.2° |
C39 | C38 | H16 | 120.2° | 119.9° |
C38 | C39 | H17 | 119.8° | 120.1° |
C39 | C15 | C14 | 120.1° | 120.1° |
C39 | C15 | C16 | 119.5° | 119.7° |
C15 | C39 | H17 | 119.7° | 120.0° |
N05 | C14 | C15 | 128.6° | 126.6° |
C14 | N05 | C06 | 125.2° | 125.1° |
C14 | C15 | C16 | 120.3° | 120.1° |
C38 | C18 | C19 | 120.9° | 119.9° |
C38 | C18 | C17 | 119.7° | 120.3° |
C18 | C38 | H16 | 120.2° | 119.9° |
N05 | C06 | C07 | 118.9° | 120.1° |
N05 | C06 | C13 | 120.9° | 120.0° |
C15 | C16 | C17 | 120.1° | 119.9° |
C15 | C16 | H5 | 120.0° | 120.1° |
CL3 | C35 | C34 | 118.0° | 120.1° |
CL3 | C35 | C22 | 122.7° | 120.1° |
O33 | C29 | C28 | 110.0° | 108.1° |
C29 | O33 | C26 | 110.8° | 109.4° |
C29 | C28 | C27 | 104.7° | 106.8° |
C29 | C28 | H13 | 127.6° | 126.6° |
O33 | C26 | C25 | 121.1° | 125.6° |
O33 | C26 | C27 | 109.7° | 108.7° |
C35 | C34 | C25 | 120.7° | 119.8° |
C34 | C35 | C22 | 119.3° | 119.8° |
C35 | C34 | H15 | 119.7° | 120.0° |
C34 | C25 | C26 | 115.0° | 120.0° |
C34 | C25 | C24 | 120.8° | 120.0° |
C25 | C34 | H15 | 119.7° | 120.1° |
C35 | C22 | C21 | 120.7° | 120.0° |
C35 | C22 | C23 | 120.2° | 119.9° |
C19 | C18 | C17 | 119.3° | 119.8° |
C18 | C19 | N20 | 116.8° | 109.5° |
C18 | C19 | H7 | 107.6° | 109.4° |
C18 | C19 | H8 | 107.6° | 109.5° |
C18 | C17 | C16 | 120.5° | 120.1° |
C18 | C17 | H6 | 119.7° | 119.9° |
C28 | C27 | C26 | 104.8° | 107.1° |
C28 | C27 | H12 | 127.6° | 126.5° |
C27 | C28 | H13 | 127.7° | 126.6° |
C25 | C26 | C27 | 129.2° | 125.7° |
C26 | C25 | C24 | 124.1° | 120.0° |
C26 | C27 | H12 | 127.6° | 126.5° |
C17 | C16 | H5 | 119.9° | 120.0° |
C16 | C17 | H6 | 119.8° | 120.0° |
C07 | C06 | C13 | 120.2° | 119.9° |
C06 | C07 | C08 | 120.0° | 119.9° |
C06 | C07 | H2 | 120.0° | 120.1° |
C06 | C13 | C12 | 119.9° | 119.9° |
C06 | C13 | H4 | 120.1° | 120.1° |
C19 | N20 | C21 | 113.7° | 120.0° |
N20 | C19 | H7 | 107.6° | 109.4° |
N20 | C19 | H8 | 107.6° | 109.5° |
C19 | N20 | H9 | 123.2° | 120.0° |
N20 | C21 | C22 | 116.8° | 120.0° |
N20 | C21 | S37 | 119.8° | 120.0° |
C21 | N20 | H9 | 123.2° | 120.0° |
C25 | C24 | C23 | 118.8° | 120.2° |
C25 | C24 | H11 | 120.6° | 119.9° |
C07 | C08 | CL2 | 117.0° | 120.0° |
C07 | C08 | C10 | 120.8° | 120.0° |
C08 | C07 | H2 | 120.0° | 120.0° |
C21 | C22 | C23 | 119.1° | 120.1° |
C22 | C21 | S37 | 121.7° | 120.0° |
C22 | C23 | C24 | 120.2° | 120.2° |
C22 | C23 | H10 | 119.9° | 119.9° |
C13 | C12 | C10 | 120.4° | 120.1° |
C13 | C12 | H3 | 119.8° | 120.0° |
C12 | C13 | H4 | 120.0° | 120.0° |
C24 | C23 | H10 | 119.9° | 119.9° |
C23 | C24 | H11 | 120.6° | 119.9° |
CL2 | C08 | C10 | 122.3° | 119.9° |
C08 | C10 | C12 | 118.7° | 120.1° |
C08 | C10 | CL | 121.6° | 120.0° |
C12 | C10 | CL | 119.7° | 119.9° |
C10 | C12 | H3 | 119.8° | 120.0° |
H7 | C19 | H8 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O41 | C02 | O01 | C03 | 178.8° | 180.0° |
O41 | C02 | C03 | C40 | 3.5° | 0.0° |
O41 | C02 | C03 | N04 | 175.7° | 179.7° |
O41 | C02 | O01 | H1 | 0.0° | 0.0° |
O01 | C02 | C03 | C40 | 177.7° | 180.0° |
O01 | C02 | C03 | N04 | 3.2° | 0.3° |
C02 | C03 | C40 | N04 | 179.3° | 179.8° |
C02 | C03 | C40 | C14 | 179.2° | 179.8° |
C02 | C03 | N04 | N05 | 180.0° | 180.0° |
C03 | C02 | O01 | H1 | 178.8° | 180.0° |
C02 | C03 | C40 | H18 | 0.8° | 0.1° |
C03 | C40 | C14 | H18 | 180.0° | 179.9° |
C40 | C03 | N04 | N05 | 0.7° | 0.3° |
C03 | C40 | C14 | N05 | 0.8° | 0.4° |
C03 | C40 | C14 | C15 | 179.0° | 179.9° |
N04 | C03 | C40 | C14 | 0.1° | 0.4° |
C03 | N04 | N05 | C14 | 1.2° | 0.0° |
C03 | N04 | N05 | C06 | 179.6° | 180.0° |
N04 | C03 | C40 | H18 | 180.0° | 179.7° |
C40 | C14 | N05 | N04 | 1.3° | 0.3° |
C40 | C14 | C15 | C39 | 35.1° | 26.7° |
C40 | C14 | N05 | C15 | 178.2° | 179.7° |
C40 | C14 | N05 | C06 | 179.6° | 179.7° |
C40 | C14 | C15 | C16 | 143.0° | 153.0° |
O32 | C30 | O31 | C29 | 178.5° | 180.0° |
O32 | C30 | C29 | O33 | 2.2° | 179.9° |
O32 | C30 | C29 | C28 | 177.1° | 0.5° |
O32 | C30 | O31 | H14 | 0.0° | 0.0° |
O31 | C30 | C29 | O33 | 179.2° | 0.0° |
O31 | C30 | C29 | C28 | 1.5° | 179.5° |
C30 | C29 | O33 | C28 | 179.4° | 179.5° |
C30 | C29 | O33 | C26 | 179.6° | 179.9° |
C30 | C29 | C28 | C27 | 179.5° | 179.8° |
C30 | C29 | C28 | H13 | 0.6° | 0.2° |
C29 | C30 | O31 | H14 | 178.5° | 180.0° |
N04 | N05 | C14 | C06 | 178.4° | 180.0° |
N04 | N05 | C14 | C15 | 179.4° | 180.0° |
N04 | N05 | C06 | C07 | 97.3° | 134.5° |
N04 | N05 | C06 | C13 | 83.1° | 45.2° |
C38 | C39 | C15 | H17 | 180.0° | 179.4° |
C38 | C39 | C15 | C14 | 179.1° | 179.7° |
C39 | C38 | C18 | H16 | 180.0° | 179.8° |
C38 | C39 | C15 | C16 | 0.9° | 0.6° |
C39 | C38 | C18 | C19 | 179.8° | 179.7° |
C39 | C38 | C18 | C17 | 0.6° | 0.2° |
C39 | C15 | C14 | N05 | 147.0° | 153.6° |
C39 | C15 | C14 | C16 | 178.1° | 179.7° |
C15 | C39 | C38 | C18 | 0.8° | 0.6° |
C39 | C15 | C16 | C17 | 0.9° | 0.3° |
C39 | C15 | C16 | H5 | 179.1° | 179.7° |
C15 | C39 | C38 | H16 | 179.2° | 179.7° |
N05 | C14 | C15 | C16 | 34.9° | 26.7° |
C14 | N05 | C06 | C07 | 80.9° | 45.5° |
C14 | N05 | C06 | C13 | 98.7° | 134.8° |
N05 | C14 | C40 | H18 | 179.2° | 179.7° |
C15 | C14 | N05 | C06 | 2.2° | 0.0° |
C14 | C15 | C16 | C17 | 179.0° | 180.0° |
C14 | C15 | C16 | H5 | 1.0° | 0.0° |
C14 | C15 | C39 | H17 | 0.9° | 0.3° |
C15 | C14 | C40 | H18 | 1.0° | 0.0° |
C38 | C18 | C19 | C17 | 179.3° | 180.0° |
C38 | C18 | C17 | C16 | 0.5° | 0.1° |
C38 | C18 | C19 | N20 | 37.2° | 89.9° |
C38 | C18 | C17 | H6 | 179.6° | 180.0° |
C38 | C18 | C19 | H7 | 83.8° | 30.0° |
C38 | C18 | C19 | H8 | 158.2° | 150.0° |
C18 | C38 | C39 | H17 | 179.2° | 180.0° |
N05 | C06 | C07 | C13 | 179.6° | 179.7° |
N05 | C06 | C07 | C08 | 179.4° | 180.0° |
N05 | C06 | C13 | C12 | 179.4° | 179.8° |
N05 | C06 | C07 | H2 | 0.6° | 0.1° |
N05 | C06 | C13 | H4 | 0.6° | 0.1° |
C15 | C16 | C17 | C18 | 0.6° | 0.0° |
C15 | C16 | C17 | H5 | 180.0° | 180.0° |
C15 | C16 | C17 | H6 | 179.4° | 180.0° |
C16 | C15 | C39 | H17 | 179.1° | 180.0° |
CL3 | C35 | C34 | C22 | 179.2° | 179.4° |
CL3 | C35 | C34 | C25 | 179.7° | 180.0° |
CL3 | C35 | C22 | C21 | 0.7° | 0.3° |
CL3 | C35 | C22 | C23 | 179.3° | 179.9° |
CL3 | C35 | C34 | H15 | 0.3° | 0.5° |
O33 | C29 | C28 | C27 | 0.1° | 0.3° |
C29 | O33 | C26 | C25 | 178.3° | 179.8° |
C29 | O33 | C26 | C27 | 1.5° | 0.4° |
O33 | C29 | C28 | H13 | 179.9° | 179.8° |
C28 | C29 | O33 | C26 | 1.0° | 0.4° |
C29 | C28 | C27 | H13 | 180.0° | 179.9° |
C29 | C28 | C27 | C26 | 0.8° | 0.0° |
C29 | C28 | C27 | H12 | 179.3° | 180.0° |
O33 | C26 | C25 | C34 | 7.7° | 179.7° |
O33 | C26 | C27 | C28 | 1.4° | 0.2° |
O33 | C26 | C25 | C27 | 176.1° | 179.8° |
O33 | C26 | C25 | C24 | 175.7° | 0.2° |
O33 | C26 | C27 | H12 | 178.6° | 179.7° |
C35 | C34 | C25 | H15 | 180.0° | 179.4° |
C35 | C34 | C25 | C26 | 178.5° | 179.8° |
C35 | C34 | C25 | C24 | 1.8° | 0.4° |
C34 | C35 | C22 | C21 | 179.9° | 179.7° |
C34 | C35 | C22 | C23 | 0.1° | 0.6° |
C25 | C34 | C35 | C22 | 1.0° | 0.6° |
C34 | C25 | C26 | C24 | 176.6° | 179.9° |
C34 | C25 | C26 | C27 | 168.3° | 0.1° |
C34 | C25 | C24 | C23 | 1.6° | 0.1° |
C34 | C25 | C24 | H11 | 178.4° | 180.0° |
C35 | C22 | C21 | N20 | 70.0° | 173.1° |
C35 | C22 | C21 | C23 | 180.0° | 179.7° |
C35 | C22 | C21 | S37 | 95.0° | 7.0° |
C35 | C22 | C23 | C24 | 0.0° | 0.4° |
C35 | C22 | C23 | H10 | 180.0° | 179.8° |
C22 | C35 | C34 | H15 | 179.0° | 180.0° |
C19 | C18 | C17 | C16 | 179.8° | 180.0° |
C18 | C19 | N20 | H7 | 121.0° | 119.9° |
C18 | C19 | N20 | H8 | 121.1° | 120.0° |
C18 | C19 | N20 | C21 | 94.4° | 180.0° |
C19 | C18 | C17 | H6 | 0.3° | 0.1° |
C18 | C19 | H7 | H8 | 116.7° | 120.0° |
C18 | C19 | N20 | H9 | 85.7° | 0.1° |
C19 | C18 | C38 | H16 | 0.2° | 0.1° |
C18 | C17 | C16 | H6 | 180.0° | 179.9° |
C17 | C18 | C19 | N20 | 142.1° | 90.0° |
C18 | C17 | C16 | H5 | 179.4° | 180.0° |
C17 | C18 | C19 | H7 | 96.9° | 150.0° |
C17 | C18 | C19 | H8 | 21.1° | 30.1° |
C17 | C18 | C38 | H16 | 179.5° | 180.0° |
C28 | C27 | C26 | C25 | 177.8° | 179.9° |
C28 | C27 | C26 | H12 | 180.0° | 179.9° |
C26 | C25 | C24 | C23 | 178.0° | 180.0° |
C26 | C25 | C24 | H11 | 2.0° | 0.1° |
C25 | C26 | C27 | H12 | 2.2° | 0.2° |
C26 | C25 | C34 | H15 | 1.5° | 0.3° |
C27 | C26 | C25 | C24 | 8.3° | 180.0° |
C26 | C27 | C28 | H13 | 179.2° | 180.0° |
C06 | C07 | C08 | H2 | 180.0° | 179.9° |
C07 | C06 | C13 | C12 | 0.2° | 0.5° |
C06 | C07 | C08 | CL2 | 179.3° | 180.0° |
C06 | C07 | C08 | C10 | 0.1° | 0.1° |
C07 | C06 | C13 | H4 | 179.8° | 179.7° |
C13 | C06 | C07 | C08 | 0.3° | 0.3° |
C06 | C13 | C12 | H4 | 180.0° | 179.9° |
C06 | C13 | C12 | C10 | 0.0° | 0.4° |
C13 | C06 | C07 | H2 | 179.7° | 179.8° |
C06 | C13 | C12 | H3 | 179.9° | 179.7° |
C19 | N20 | C21 | H9 | 180.0° | 180.0° |
C19 | N20 | C21 | C22 | 177.2° | 174.9° |
C19 | N20 | C21 | S37 | 11.8° | 5.1° |
N20 | C19 | H7 | H8 | 116.6° | 120.1° |
N20 | C21 | C22 | S37 | 165.0° | 180.0° |
N20 | C21 | C22 | C23 | 110.0° | 6.6° |
C21 | N20 | C19 | H7 | 144.6° | 60.0° |
C21 | N20 | C19 | H8 | 26.7° | 60.0° |
C25 | C24 | C23 | C22 | 0.7° | 0.1° |
C25 | C24 | C23 | H11 | 180.0° | 179.9° |
C25 | C24 | C23 | H10 | 179.3° | 180.0° |
C24 | C25 | C34 | H15 | 178.2° | 179.8° |
C07 | C08 | CL2 | C10 | 179.1° | 179.9° |
C07 | C08 | C10 | C12 | 0.1° | 0.0° |
C07 | C08 | C10 | CL | 179.9° | 180.0° |
C21 | C22 | C23 | C24 | 180.0° | 179.9° |
C22 | C21 | N20 | H9 | 2.9° | 5.1° |
C21 | C22 | C23 | H10 | 0.0° | 0.1° |
C23 | C22 | C21 | S37 | 85.0° | 173.4° |
C22 | C23 | C24 | H10 | 180.0° | 179.9° |
C22 | C23 | C24 | H11 | 179.3° | 180.0° |
C13 | C12 | C10 | C08 | 0.2° | 0.2° |
C13 | C12 | C10 | H3 | 180.0° | 179.8° |
C13 | C12 | C10 | CL | 180.0° | 179.8° |
S37 | C21 | N20 | H9 | 168.2° | 174.8° |
CL2 | C08 | C10 | C12 | 179.0° | 179.9° |
CL2 | C08 | C10 | CL | 0.8° | 0.0° |
CL2 | C08 | C07 | H2 | 0.7° | 0.1° |
C08 | C10 | C12 | CL | 179.9° | 180.0° |
C10 | C08 | C07 | H2 | 179.9° | 180.0° |
C08 | C10 | C12 | H3 | 179.8° | 180.0° |
C10 | C12 | C13 | H4 | 180.0° | 179.7° |
CL | C10 | C12 | H3 | 0.1° | 0.1° |
H3 | C12 | C13 | H4 | 0.0° | 0.1° |
H5 | C16 | C17 | H6 | 0.6° | 0.0° |
H7 | C19 | N20 | H9 | 35.4° | 120.0° |
H8 | C19 | N20 | H9 | 153.3° | 120.0° |
H10 | C23 | C24 | H11 | 0.7° | 0.1° |
H12 | C27 | C28 | H13 | 0.8° | 0.1° |
H16 | C38 | C39 | H17 | 0.8° | 0.3° |