KJP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL22 | C21 | sing | 1.74Å | 1.76Å | |
| C24 | C23 | sing | 1.51Å | 1.49Å | |
| C21 | C23 | doub | 1.38Å | 1.50Å | Aromatic |
| C21 | C28 | sing | 1.38Å | 1.51Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.50Å | Aromatic |
| C29 | C28 | sing | 1.51Å | 1.56Å | |
| C28 | C27 | doub | 1.38Å | 1.50Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.50Å | Aromatic |
| C27 | C26 | sing | 1.39Å | 1.52Å | Aromatic |
| C26 | O12 | sing | 1.36Å | 1.36Å | |
| O12 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | C10 | sing | 1.53Å | 1.56Å | |
| C10 | C09 | sing | 1.53Å | 1.51Å | |
| C06 | C05 | doub | 1.37Å | 1.51Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.53Å | Aromatic |
| C05 | C03 | sing | 1.39Å | 1.48Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.58Å | |
| C03 | CL04 | sing | 1.74Å | 1.76Å | |
| C03 | C02 | doub | 1.40Å | 1.50Å | Aromatic |
| C07 | C08 | sing | 1.41Å | 1.44Å | Aromatic |
| C07 | C01 | doub | 1.42Å | 1.43Å | Aromatic |
| C08 | C13 | doub | 1.35Å | 1.40Å | Aromatic |
| C01 | C02 | sing | 1.41Å | 1.54Å | Aromatic |
| C01 | N18 | sing | 1.35Å | 1.39Å | Aromatic |
| C02 | C34 | sing | 1.48Å | 1.53Å | |
| C33 | C32 | sing | 1.51Å | 1.54Å | |
| C13 | N18 | sing | 1.40Å | 1.46Å | Aromatic |
| C13 | C14 | sing | 1.47Å | 1.54Å | |
| O17 | C14 | doub | 1.22Å | 1.25Å | |
| N18 | C19 | sing | 1.47Å | 1.49Å | |
| C34 | C32 | doub | 1.36Å | 1.39Å | Aromatic |
| C34 | C35 | sing | 1.41Å | 1.36Å | Aromatic |
| C32 | N30 | sing | 1.35Å | 1.34Å | Aromatic |
| C14 | N15 | sing | 1.35Å | 1.31Å | |
| C20 | C19 | sing | 1.53Å | 1.56Å | |
| C19 | C16 | sing | 1.53Å | 1.50Å | |
| C35 | C36 | sing | 1.51Å | 1.54Å | |
| C35 | N37 | doub | 1.31Å | 1.35Å | Aromatic |
| N30 | C31 | sing | 1.46Å | 1.43Å | |
| N30 | N37 | sing | 1.40Å | 1.39Å | Aromatic |
| N15 | C16 | sing | 1.46Å | 1.43Å | |
| N15 | C41 | sing | 1.40Å | 1.49Å | |
| C40 | C41 | doub | 1.35Å | 1.40Å | Aromatic |
| C40 | N38 | sing | 1.37Å | 1.40Å | Aromatic |
| C41 | C42 | sing | 1.47Å | 1.35Å | Aromatic |
| N38 | C39 | sing | 1.47Å | 1.43Å | |
| N38 | C43 | sing | 1.37Å | 1.36Å | Aromatic |
| C42 | C43 | doub | 1.41Å | 1.42Å | Aromatic |
| C42 | C50 | sing | 1.39Å | 1.52Å | Aromatic |
| C43 | C44 | sing | 1.39Å | 1.54Å | Aromatic |
| C50 | C46 | doub | 1.39Å | 1.49Å | Aromatic |
| O49 | C47 | doub | 1.22Å | 1.28Å | |
| C44 | C45 | doub | 1.36Å | 1.50Å | Aromatic |
| C46 | C45 | sing | 1.40Å | 1.47Å | Aromatic |
| C46 | C47 | sing | 1.47Å | 1.50Å | |
| C47 | O48 | sing | 1.35Å | 1.28Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C31 | H23 | sing | 1.09Å | 1.10Å | |
| C31 | H24 | sing | 1.09Å | 1.10Å | |
| C31 | H25 | sing | 1.09Å | 1.10Å | |
| C33 | H26 | sing | 1.09Å | 1.10Å | |
| C33 | H27 | sing | 1.09Å | 1.10Å | |
| C33 | H28 | sing | 1.09Å | 1.10Å | |
| C36 | H29 | sing | 1.09Å | 1.10Å | |
| C36 | H30 | sing | 1.09Å | 1.10Å | |
| C36 | H31 | sing | 1.09Å | 1.10Å | |
| C39 | H32 | sing | 1.09Å | 1.10Å | |
| C39 | H33 | sing | 1.09Å | 1.10Å | |
| C39 | H34 | sing | 1.09Å | 1.10Å | |
| C40 | H35 | sing | 1.08Å | 1.08Å | |
| C44 | H36 | sing | 1.08Å | 1.08Å | |
| C45 | H37 | sing | 1.08Å | 1.08Å | |
| C50 | H38 | sing | 1.08Å | 1.08Å | |
| O48 | H39 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL22 | C21 | C23 | 115.5° | 119.9° |
| CL22 | C21 | C28 | 122.8° | 120.0° |
| C24 | C23 | C21 | 118.6° | 120.0° |
| C24 | C23 | C25 | 121.5° | 120.0° |
| C23 | C24 | H6 | 109.5° | 109.5° |
| C23 | C24 | H7 | 109.5° | 109.5° |
| C23 | C24 | H8 | 109.5° | 109.5° |
| C23 | C21 | C28 | 121.7° | 120.1° |
| C21 | C23 | C25 | 119.8° | 120.0° |
| C21 | C28 | C29 | 121.0° | 120.0° |
| C21 | C28 | C27 | 118.8° | 120.1° |
| C23 | C25 | C26 | 118.8° | 120.0° |
| C23 | C25 | H18 | 120.6° | 120.0° |
| C29 | C28 | C27 | 120.2° | 120.0° |
| C28 | C29 | H20 | 109.5° | 109.4° |
| C28 | C29 | H21 | 109.4° | 109.5° |
| C28 | C29 | H22 | 109.5° | 109.5° |
| C28 | C27 | C26 | 119.2° | 119.9° |
| C28 | C27 | H19 | 120.4° | 120.0° |
| C25 | C26 | C27 | 121.7° | 119.9° |
| C25 | C26 | O12 | 119.0° | 120.1° |
| C26 | C25 | H18 | 120.6° | 120.0° |
| C27 | C26 | O12 | 119.3° | 120.0° |
| C26 | C27 | H19 | 120.4° | 120.0° |
| C26 | O12 | C11 | 115.2° | 117.1° |
| O12 | C11 | C10 | 106.5° | 109.5° |
| O12 | C11 | H13 | 110.2° | 109.5° |
| O12 | C11 | H14 | 110.2° | 109.4° |
| C11 | C10 | C09 | 109.7° | 109.5° |
| C11 | C10 | H1 | 109.4° | 109.5° |
| C11 | C10 | H2 | 109.4° | 109.4° |
| C10 | C11 | H13 | 110.2° | 109.5° |
| C10 | C11 | H14 | 110.2° | 109.4° |
| C10 | C09 | C08 | 111.3° | 109.5° |
| C09 | C10 | H1 | 109.4° | 109.5° |
| C09 | C10 | H2 | 109.4° | 109.5° |
| C10 | C09 | H11 | 109.0° | 109.4° |
| C10 | C09 | H12 | 109.0° | 109.4° |
| C05 | C06 | C07 | 120.1° | 117.2° |
| C06 | C05 | C03 | 119.9° | 122.3° |
| C06 | C05 | H9 | 120.0° | 118.9° |
| C05 | C06 | H10 | 119.9° | 121.4° |
| C06 | C07 | C08 | 132.3° | 131.6° |
| C06 | C07 | C01 | 119.7° | 121.2° |
| C07 | C06 | H10 | 120.0° | 121.4° |
| C05 | C03 | CL04 | 120.2° | 119.0° |
| C05 | C03 | C02 | 119.8° | 122.0° |
| C03 | C05 | H9 | 120.1° | 118.8° |
| C09 | C08 | C07 | 125.5° | 126.3° |
| C09 | C08 | C13 | 127.0° | 126.4° |
| C08 | C09 | H11 | 109.1° | 109.5° |
| C08 | C09 | H12 | 109.0° | 109.5° |
| CL04 | C03 | C02 | 120.0° | 119.0° |
| C03 | C02 | C01 | 119.4° | 116.9° |
| C03 | C02 | C34 | 120.6° | 121.6° |
| C08 | C07 | C01 | 108.0° | 107.2° |
| C07 | C08 | C13 | 107.5° | 107.3° |
| C07 | C01 | C02 | 121.1° | 120.4° |
| C07 | C01 | N18 | 108.5° | 107.5° |
| C08 | C13 | N18 | 108.1° | 109.5° |
| C08 | C13 | C14 | 136.1° | 129.8° |
| C02 | C01 | N18 | 130.5° | 132.2° |
| C01 | C02 | C34 | 119.9° | 121.6° |
| C01 | N18 | C13 | 107.9° | 108.5° |
| C01 | N18 | C19 | 134.4° | 130.2° |
| C02 | C34 | C32 | 128.2° | 126.2° |
| C02 | C34 | C35 | 123.5° | 126.2° |
| C33 | C32 | C34 | 126.5° | 126.2° |
| C33 | C32 | N30 | 126.2° | 126.2° |
| C32 | C33 | H26 | 109.5° | 109.4° |
| C32 | C33 | H27 | 109.4° | 109.5° |
| C32 | C33 | H28 | 109.5° | 109.4° |
| N18 | C13 | C14 | 115.7° | 120.7° |
| C13 | N18 | C19 | 117.7° | 121.3° |
| C13 | C14 | O17 | 119.4° | 121.8° |
| C13 | C14 | N15 | 120.5° | 116.5° |
| O17 | C14 | N15 | 119.9° | 121.7° |
| N18 | C19 | C20 | 108.1° | 109.5° |
| N18 | C19 | C16 | 114.6° | 109.2° |
| N18 | C19 | H17 | 109.1° | 109.6° |
| C32 | C34 | C35 | 108.3° | 107.6° |
| C34 | C32 | N30 | 107.3° | 107.6° |
| C34 | C35 | C36 | 125.5° | 125.9° |
| C34 | C35 | N37 | 108.0° | 108.1° |
| C32 | N30 | C31 | 126.0° | 125.9° |
| C32 | N30 | N37 | 108.4° | 108.2° |
| C14 | N15 | C16 | 122.5° | 121.9° |
| C14 | N15 | C41 | 118.4° | 119.1° |
| C20 | C19 | C16 | 107.6° | 109.5° |
| C19 | C20 | H3 | 109.5° | 109.5° |
| C19 | C20 | H4 | 109.5° | 109.4° |
| C19 | C20 | H5 | 109.5° | 109.5° |
| C20 | C19 | H17 | 108.2° | 109.5° |
| C19 | C16 | N15 | 112.3° | 112.6° |
| C19 | C16 | H15 | 108.7° | 108.9° |
| C19 | C16 | H16 | 108.8° | 108.8° |
| C16 | C19 | H17 | 109.0° | 109.5° |
| C36 | C35 | N37 | 126.5° | 125.9° |
| C35 | C36 | H29 | 109.5° | 109.5° |
| C35 | C36 | H30 | 109.5° | 109.5° |
| C35 | C36 | H31 | 109.5° | 109.5° |
| C35 | N37 | N30 | 108.0° | 108.5° |
| C31 | N30 | N37 | 125.6° | 125.8° |
| N30 | C31 | H23 | 109.5° | 109.5° |
| N30 | C31 | H24 | 109.4° | 109.5° |
| N30 | C31 | H25 | 109.5° | 109.4° |
| C16 | N15 | C41 | 119.0° | 119.0° |
| N15 | C16 | H15 | 108.8° | 108.8° |
| N15 | C16 | H16 | 108.7° | 108.8° |
| N15 | C41 | C40 | 127.1° | 126.6° |
| N15 | C41 | C42 | 125.0° | 126.6° |
| C41 | C40 | N38 | 108.1° | 109.8° |
| C40 | C41 | C42 | 107.9° | 106.8° |
| C41 | C40 | H35 | 125.9° | 125.1° |
| C40 | N38 | C39 | 127.1° | 125.0° |
| C40 | N38 | C43 | 107.7° | 110.0° |
| N38 | C40 | H35 | 126.0° | 125.1° |
| C41 | C42 | C43 | 108.5° | 106.1° |
| C41 | C42 | C50 | 129.3° | 133.9° |
| C39 | N38 | C43 | 125.2° | 125.0° |
| N38 | C39 | H32 | 109.5° | 109.5° |
| N38 | C39 | H33 | 109.5° | 109.5° |
| N38 | C39 | H34 | 109.5° | 109.5° |
| N38 | C43 | C42 | 107.8° | 107.3° |
| N38 | C43 | C44 | 131.9° | 133.1° |
| C43 | C42 | C50 | 122.2° | 120.0° |
| C42 | C43 | C44 | 120.3° | 119.6° |
| C42 | C50 | C46 | 117.4° | 119.4° |
| C42 | C50 | H38 | 121.3° | 120.3° |
| C43 | C44 | C45 | 118.4° | 120.3° |
| C43 | C44 | H36 | 120.8° | 119.8° |
| C50 | C46 | C45 | 121.7° | 120.0° |
| C50 | C46 | C47 | 117.8° | 120.0° |
| C46 | C50 | H38 | 121.3° | 120.3° |
| O49 | C47 | C46 | 119.9° | 119.9° |
| O49 | C47 | O48 | 122.3° | 120.0° |
| C44 | C45 | C46 | 120.0° | 120.6° |
| C45 | C44 | H36 | 120.8° | 119.9° |
| C44 | C45 | H37 | 120.0° | 119.7° |
| C45 | C46 | C47 | 120.4° | 119.9° |
| C46 | C45 | H37 | 120.0° | 119.7° |
| C46 | C47 | O48 | 117.8° | 120.1° |
| C47 | O48 | H39 | 109.5° | 117.1° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C20 | H4 | 109.5° | 109.4° |
| H3 | C20 | H5 | 109.4° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H6 | C24 | H7 | 109.4° | 109.4° |
| H6 | C24 | H8 | 109.5° | 109.4° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H11 | C09 | H12 | 109.4° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 108.8° |
| H20 | C29 | H21 | 109.4° | 109.5° |
| H20 | C29 | H22 | 109.5° | 109.5° |
| H21 | C29 | H22 | 109.5° | 109.5° |
| H23 | C31 | H24 | 109.5° | 109.5° |
| H23 | C31 | H25 | 109.5° | 109.4° |
| H24 | C31 | H25 | 109.5° | 109.5° |
| H26 | C33 | H27 | 109.4° | 109.5° |
| H26 | C33 | H28 | 109.5° | 109.5° |
| H27 | C33 | H28 | 109.5° | 109.5° |
| H29 | C36 | H30 | 109.5° | 109.5° |
| H29 | C36 | H31 | 109.4° | 109.5° |
| H30 | C36 | H31 | 109.4° | 109.5° |
| H32 | C39 | H33 | 109.5° | 109.5° |
| H32 | C39 | H34 | 109.5° | 109.5° |
| H33 | C39 | H34 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL22 | C21 | C23 | C24 | 0.1° | 0.3° |
| CL22 | C21 | C23 | C28 | 179.8° | 179.6° |
| CL22 | C21 | C23 | C25 | 179.9° | 179.7° |
| CL22 | C21 | C28 | C29 | 0.3° | 0.4° |
| CL22 | C21 | C28 | C27 | 179.7° | 179.7° |
| C24 | C23 | C21 | C25 | 179.8° | 180.0° |
| C24 | C23 | C21 | C28 | 179.8° | 180.0° |
| C24 | C23 | C25 | C26 | 179.9° | 179.9° |
| C23 | C24 | H6 | H7 | 120.0° | 120.0° |
| C23 | C24 | H6 | H8 | 120.0° | 120.1° |
| C23 | C24 | H7 | H8 | 120.0° | 120.1° |
| C24 | C23 | C25 | H18 | 0.0° | 0.0° |
| C23 | C21 | C28 | C29 | 179.9° | 180.0° |
| C23 | C21 | C28 | C27 | 0.5° | 0.1° |
| C21 | C23 | C25 | C26 | 0.3° | 0.0° |
| C21 | C23 | C24 | H6 | 89.9° | 90.0° |
| C21 | C23 | C24 | H7 | 150.1° | 150.0° |
| C21 | C23 | C24 | H8 | 30.1° | 30.0° |
| C21 | C23 | C25 | H18 | 179.8° | 179.9° |
| C28 | C21 | C23 | C25 | 0.0° | 0.0° |
| C21 | C28 | C29 | C27 | 179.4° | 179.9° |
| C21 | C28 | C27 | C26 | 0.6° | 0.0° |
| C21 | C28 | C27 | H19 | 179.5° | 180.0° |
| C21 | C28 | C29 | H20 | 89.7° | 90.0° |
| C21 | C28 | C29 | H21 | 150.3° | 150.0° |
| C21 | C28 | C29 | H22 | 30.3° | 29.9° |
| C23 | C25 | C26 | H18 | 180.0° | 179.9° |
| C23 | C25 | C26 | C27 | 0.2° | 0.1° |
| C23 | C25 | C26 | O12 | 179.7° | 180.0° |
| C25 | C23 | C24 | H6 | 89.9° | 90.0° |
| C25 | C23 | C24 | H7 | 30.1° | 30.0° |
| C25 | C23 | C24 | H8 | 150.1° | 150.0° |
| C29 | C28 | C27 | C26 | 180.0° | 179.9° |
| C29 | C28 | C27 | H19 | 0.0° | 0.0° |
| C28 | C29 | H20 | H21 | 120.0° | 120.0° |
| C28 | C29 | H20 | H22 | 120.0° | 120.0° |
| C28 | C29 | H21 | H22 | 120.0° | 120.0° |
| C28 | C27 | C26 | C25 | 0.3° | 0.1° |
| C28 | C27 | C26 | H19 | 180.0° | 180.0° |
| C28 | C27 | C26 | O12 | 179.9° | 180.0° |
| C27 | C28 | C29 | H20 | 89.7° | 90.0° |
| C27 | C28 | C29 | H21 | 30.3° | 29.9° |
| C27 | C28 | C29 | H22 | 150.3° | 150.0° |
| C25 | C26 | C27 | O12 | 179.9° | 179.9° |
| C25 | C26 | O12 | C11 | 149.7° | 180.0° |
| C25 | C26 | C27 | H19 | 179.8° | 180.0° |
| C27 | C26 | O12 | C11 | 30.4° | 0.0° |
| C27 | C26 | C25 | H18 | 179.9° | 180.0° |
| C26 | O12 | C11 | C10 | 175.1° | 180.0° |
| C26 | O12 | C11 | H13 | 55.5° | 60.0° |
| C26 | O12 | C11 | H14 | 65.4° | 60.0° |
| O12 | C26 | C25 | H18 | 0.3° | 0.1° |
| O12 | C26 | C27 | H19 | 0.1° | 0.0° |
| O12 | C11 | C10 | H13 | 119.6° | 120.0° |
| O12 | C11 | C10 | H14 | 119.5° | 120.0° |
| O12 | C11 | C10 | C09 | 39.4° | 180.0° |
| O12 | C11 | C10 | H1 | 80.6° | 60.0° |
| O12 | C11 | C10 | H2 | 159.5° | 60.0° |
| O12 | C11 | H13 | H14 | 121.4° | 120.0° |
| C11 | C10 | C09 | H1 | 120.1° | 120.0° |
| C11 | C10 | C09 | H2 | 120.0° | 120.0° |
| C11 | C10 | C09 | C08 | 80.4° | 180.0° |
| C11 | C10 | H1 | H2 | 119.9° | 120.0° |
| C11 | C10 | C09 | H11 | 39.9° | 60.0° |
| C11 | C10 | C09 | H12 | 159.3° | 60.0° |
| C10 | C11 | H13 | H14 | 121.4° | 120.0° |
| C10 | C09 | C08 | H11 | 120.3° | 120.0° |
| C10 | C09 | C08 | H12 | 120.3° | 119.9° |
| C10 | C09 | C08 | C07 | 102.6° | 90.0° |
| C10 | C09 | C08 | C13 | 78.9° | 90.0° |
| C09 | C10 | H1 | H2 | 119.9° | 120.0° |
| C10 | C09 | H11 | H12 | 119.2° | 119.9° |
| C09 | C10 | C11 | H13 | 159.0° | 60.0° |
| C09 | C10 | C11 | H14 | 80.1° | 60.0° |
| C05 | C06 | C07 | H10 | 180.0° | 180.0° |
| C06 | C05 | C03 | H9 | 180.0° | 179.9° |
| C06 | C05 | C03 | CL04 | 179.9° | 179.9° |
| C06 | C05 | C03 | C02 | 0.4° | 0.1° |
| C05 | C06 | C07 | C08 | 179.9° | 179.6° |
| C05 | C06 | C07 | C01 | 0.2° | 0.3° |
| C07 | C06 | C05 | C03 | 0.0° | 0.1° |
| C06 | C07 | C08 | C09 | 0.1° | 0.0° |
| C06 | C07 | C08 | C01 | 179.8° | 179.9° |
| C06 | C07 | C08 | C13 | 178.9° | 180.0° |
| C06 | C07 | C01 | C02 | 0.6° | 0.4° |
| C06 | C07 | C01 | N18 | 179.9° | 179.4° |
| C07 | C06 | C05 | H9 | 180.0° | 180.0° |
| C05 | C03 | CL04 | C02 | 179.5° | 179.9° |
| C05 | C03 | C02 | C01 | 0.8° | 0.0° |
| C05 | C03 | C02 | C34 | 179.1° | 179.9° |
| C03 | C05 | C06 | H10 | 180.0° | 180.0° |
| C09 | C08 | C07 | C13 | 178.8° | 180.0° |
| C09 | C08 | C07 | C01 | 179.7° | 180.0° |
| C09 | C08 | C13 | N18 | 179.6° | 179.5° |
| C09 | C08 | C13 | C14 | 4.6° | 0.9° |
| C08 | C09 | C10 | H1 | 159.6° | 60.0° |
| C08 | C09 | C10 | H2 | 39.7° | 60.0° |
| C08 | C09 | H11 | H12 | 119.2° | 120.1° |
| CL04 | C03 | C02 | C01 | 179.6° | 180.0° |
| CL04 | C03 | C02 | C34 | 1.3° | 0.0° |
| CL04 | C03 | C05 | H9 | 0.1° | 0.2° |
| C03 | C02 | C01 | C07 | 1.0° | 0.3° |
| C03 | C02 | C01 | C34 | 178.3° | 180.0° |
| C03 | C02 | C01 | N18 | 179.9° | 179.5° |
| C03 | C02 | C34 | C32 | 83.0° | 95.3° |
| C03 | C02 | C34 | C35 | 96.9° | 84.7° |
| C02 | C03 | C05 | H9 | 179.7° | 179.9° |
| C08 | C07 | C01 | C02 | 179.5° | 179.6° |
| C08 | C07 | C01 | N18 | 0.2° | 0.6° |
| C07 | C08 | C13 | N18 | 1.7° | 0.6° |
| C07 | C08 | C13 | C14 | 176.7° | 179.1° |
| C08 | C07 | C06 | H10 | 0.1° | 0.3° |
| C07 | C08 | C09 | H11 | 17.7° | 30.0° |
| C07 | C08 | C09 | H12 | 137.1° | 150.1° |
| C01 | C07 | C08 | C13 | 0.9° | 0.0° |
| C07 | C01 | C02 | N18 | 179.1° | 179.8° |
| C07 | C01 | C02 | C34 | 179.3° | 179.7° |
| C07 | C01 | N18 | C13 | 1.2° | 1.0° |
| C07 | C01 | N18 | C19 | 179.8° | 178.4° |
| C01 | C07 | C06 | H10 | 179.9° | 179.8° |
| C08 | C13 | N18 | C01 | 1.8° | 1.0° |
| C08 | C13 | N18 | C14 | 176.2° | 179.7° |
| C08 | C13 | C14 | O17 | 17.0° | 10.1° |
| C08 | C13 | N18 | C19 | 179.3° | 178.5° |
| C08 | C13 | C14 | N15 | 168.5° | 169.9° |
| C13 | C08 | C09 | H11 | 160.8° | 150.0° |
| C13 | C08 | C09 | H12 | 41.4° | 29.9° |
| C02 | C01 | N18 | C13 | 179.5° | 179.2° |
| C02 | C01 | N18 | C19 | 1.0° | 1.4° |
| C01 | C02 | C34 | C32 | 98.7° | 84.6° |
| C01 | C02 | C34 | C35 | 81.4° | 95.3° |
| N18 | C01 | C02 | C34 | 1.5° | 0.5° |
| C01 | N18 | C13 | C19 | 178.8° | 179.4° |
| C01 | N18 | C13 | C14 | 178.0° | 178.7° |
| C01 | N18 | C19 | C20 | 89.5° | 89.5° |
| C01 | N18 | C19 | C16 | 150.6° | 150.6° |
| C01 | N18 | C19 | H17 | 28.1° | 30.6° |
| C02 | C34 | C32 | C33 | 0.1° | 0.3° |
| C02 | C34 | C32 | C35 | 179.9° | 179.9° |
| C02 | C34 | C32 | N30 | 179.9° | 179.9° |
| C02 | C34 | C35 | C36 | 0.2° | 0.0° |
| C02 | C34 | C35 | N37 | 179.8° | 180.0° |
| C33 | C32 | C34 | N30 | 179.9° | 179.7° |
| C33 | C32 | C34 | C35 | 179.9° | 179.7° |
| C33 | C32 | N30 | C31 | 0.3° | 0.0° |
| C33 | C32 | N30 | N37 | 179.8° | 179.7° |
| C32 | C33 | H26 | H27 | 120.0° | 120.0° |
| C32 | C33 | H26 | H28 | 120.0° | 120.0° |
| C32 | C33 | H27 | H28 | 120.0° | 120.0° |
| N18 | C13 | C14 | O17 | 157.8° | 170.3° |
| N18 | C13 | C14 | N15 | 16.7° | 9.7° |
| C13 | N18 | C19 | C20 | 92.1° | 89.8° |
| C13 | N18 | C19 | C16 | 27.8° | 30.1° |
| C13 | N18 | C19 | H17 | 150.3° | 150.1° |
| C13 | C14 | O17 | N15 | 174.5° | 180.0° |
| C14 | C13 | N18 | C19 | 3.2° | 1.9° |
| C13 | C14 | N15 | C16 | 3.9° | 11.1° |
| C13 | C14 | N15 | C41 | 176.8° | 168.8° |
| O17 | C14 | N15 | C16 | 178.4° | 168.9° |
| O17 | C14 | N15 | C41 | 2.4° | 11.2° |
| N18 | C19 | C20 | C16 | 124.3° | 119.8° |
| N18 | C19 | C20 | H17 | 118.1° | 120.2° |
| N18 | C19 | C16 | H17 | 122.6° | 120.0° |
| N18 | C19 | C16 | N15 | 47.0° | 47.4° |
| N18 | C19 | C20 | H3 | 180.0° | 64.9° |
| N18 | C19 | C20 | H4 | 60.0° | 55.1° |
| N18 | C19 | C20 | H5 | 60.0° | 175.1° |
| N18 | C19 | C16 | H15 | 167.4° | 168.2° |
| N18 | C19 | C16 | H16 | 73.4° | 73.3° |
| C32 | C34 | C35 | C36 | 179.9° | 180.0° |
| C32 | C34 | C35 | N37 | 0.1° | 0.0° |
| C34 | C32 | N30 | C31 | 179.6° | 179.7° |
| C34 | C32 | N30 | N37 | 0.1° | 0.0° |
| C34 | C32 | C33 | H26 | 90.0° | 84.7° |
| C34 | C32 | C33 | H27 | 150.1° | 35.3° |
| C34 | C32 | C33 | H28 | 30.1° | 155.3° |
| C35 | C34 | C32 | N30 | 0.0° | 0.0° |
| C34 | C35 | C36 | N37 | 180.0° | 180.0° |
| C34 | C35 | N37 | N30 | 0.2° | 0.0° |
| C34 | C35 | C36 | H29 | 180.0° | 90.0° |
| C34 | C35 | C36 | H30 | 60.0° | 150.0° |
| C34 | C35 | C36 | H31 | 60.0° | 30.0° |
| C32 | N30 | N37 | C35 | 0.1° | 0.0° |
| C32 | N30 | C31 | N37 | 179.5° | 179.6° |
| C32 | N30 | C31 | H23 | 179.5° | 90.0° |
| C32 | N30 | C31 | H24 | 60.5° | 150.0° |
| C32 | N30 | C31 | H25 | 59.5° | 29.9° |
| N30 | C32 | C33 | H26 | 89.9° | 94.9° |
| N30 | C32 | C33 | H27 | 30.0° | 145.1° |
| N30 | C32 | C33 | H28 | 150.0° | 25.1° |
| C14 | N15 | C16 | C19 | 35.8° | 40.8° |
| C14 | N15 | C16 | C41 | 179.2° | 180.0° |
| C14 | N15 | C41 | C40 | 77.6° | 90.0° |
| C14 | N15 | C41 | C42 | 103.3° | 90.0° |
| C14 | N15 | C16 | H15 | 156.3° | 161.7° |
| C14 | N15 | C16 | H16 | 84.6° | 79.9° |
| C20 | C19 | C16 | H17 | 117.1° | 120.1° |
| C20 | C19 | C16 | N15 | 73.3° | 72.5° |
| C19 | C20 | H3 | H4 | 120.0° | 120.0° |
| C19 | C20 | H3 | H5 | 120.0° | 120.0° |
| C19 | C20 | H4 | H5 | 120.0° | 120.0° |
| C20 | C19 | C16 | H15 | 47.1° | 48.3° |
| C20 | C19 | C16 | H16 | 166.3° | 166.8° |
| C19 | C16 | N15 | H15 | 120.4° | 120.8° |
| C19 | C16 | N15 | H16 | 120.4° | 120.7° |
| C19 | C16 | N15 | C41 | 144.9° | 139.1° |
| C16 | C19 | C20 | H3 | 55.7° | 54.9° |
| C16 | C19 | C20 | H4 | 64.3° | 174.8° |
| C16 | C19 | C20 | H5 | 175.7° | 65.1° |
| C19 | C16 | H15 | H16 | 118.7° | 118.5° |
| C36 | C35 | N37 | N30 | 179.9° | 180.0° |
| C35 | C36 | H29 | H30 | 120.0° | 120.0° |
| C35 | C36 | H29 | H31 | 120.0° | 120.0° |
| C35 | C36 | H30 | H31 | 120.0° | 120.0° |
| C35 | N37 | N30 | C31 | 179.7° | 179.7° |
| N37 | C35 | C36 | H29 | 0.0° | 90.0° |
| N37 | C35 | C36 | H30 | 120.0° | 30.0° |
| N37 | C35 | C36 | H31 | 120.0° | 150.0° |
| N30 | C31 | H23 | H24 | 120.0° | 120.1° |
| N30 | C31 | H23 | H25 | 120.0° | 119.9° |
| N30 | C31 | H24 | H25 | 120.0° | 120.0° |
| N37 | N30 | C31 | H23 | 0.0° | 90.4° |
| N37 | N30 | C31 | H24 | 120.0° | 29.7° |
| N37 | N30 | C31 | H25 | 120.0° | 149.7° |
| C16 | N15 | C41 | C40 | 103.2° | 90.0° |
| C16 | N15 | C41 | C42 | 75.9° | 90.0° |
| N15 | C16 | H15 | H16 | 118.7° | 118.4° |
| N15 | C16 | C19 | H17 | 169.6° | 167.4° |
| N15 | C41 | C40 | C42 | 179.2° | 180.0° |
| N15 | C41 | C40 | N38 | 179.5° | 180.0° |
| N15 | C41 | C42 | C43 | 179.6° | 180.0° |
| N15 | C41 | C42 | C50 | 0.6° | 0.0° |
| C41 | N15 | C16 | H15 | 24.5° | 18.3° |
| C41 | N15 | C16 | H16 | 94.6° | 100.2° |
| N15 | C41 | C40 | H35 | 0.5° | 0.2° |
| C41 | C40 | N38 | H35 | 180.0° | 179.8° |
| C41 | C40 | N38 | C39 | 179.9° | 180.0° |
| C41 | C40 | N38 | C43 | 0.2° | 0.1° |
| C40 | C41 | C42 | C43 | 0.4° | 0.0° |
| C40 | C41 | C42 | C50 | 179.8° | 180.0° |
| N38 | C40 | C41 | C42 | 0.3° | 0.0° |
| C40 | N38 | C39 | C43 | 179.9° | 179.9° |
| C40 | N38 | C43 | C42 | 0.1° | 0.1° |
| C40 | N38 | C43 | C44 | 180.0° | 180.0° |
| C40 | N38 | C39 | H32 | 180.0° | 90.1° |
| C40 | N38 | C39 | H33 | 60.0° | 149.9° |
| C40 | N38 | C39 | H34 | 60.0° | 30.0° |
| C41 | C42 | C43 | N38 | 0.3° | 0.1° |
| C41 | C42 | C43 | C50 | 179.8° | 180.0° |
| C41 | C42 | C43 | C44 | 179.8° | 180.0° |
| C41 | C42 | C50 | C46 | 179.6° | 179.9° |
| C42 | C41 | C40 | H35 | 179.6° | 179.8° |
| C41 | C42 | C50 | H38 | 0.4° | 0.0° |
| C39 | N38 | C43 | C42 | 179.9° | 180.0° |
| C39 | N38 | C43 | C44 | 0.0° | 0.1° |
| N38 | C39 | H32 | H33 | 120.0° | 120.0° |
| N38 | C39 | H32 | H34 | 120.0° | 120.0° |
| N38 | C39 | H33 | H34 | 120.0° | 120.0° |
| C39 | N38 | C40 | H35 | 0.2° | 0.2° |
| N38 | C43 | C42 | C44 | 179.9° | 180.0° |
| N38 | C43 | C42 | C50 | 179.9° | 180.0° |
| N38 | C43 | C44 | C45 | 179.9° | 180.0° |
| C43 | N38 | C39 | H32 | 0.1° | 90.0° |
| C43 | N38 | C39 | H33 | 120.0° | 30.0° |
| C43 | N38 | C39 | H34 | 120.0° | 150.0° |
| C43 | N38 | C40 | H35 | 179.8° | 179.8° |
| N38 | C43 | C44 | H36 | 0.0° | 0.0° |
| C43 | C42 | C50 | C46 | 0.2° | 0.0° |
| C42 | C43 | C44 | C45 | 0.1° | 0.0° |
| C42 | C43 | C44 | H36 | 179.9° | 180.0° |
| C43 | C42 | C50 | H38 | 179.8° | 180.0° |
| C50 | C42 | C43 | C44 | 0.1° | 0.0° |
| C42 | C50 | C46 | H38 | 180.0° | 180.0° |
| C42 | C50 | C46 | C45 | 0.1° | 0.0° |
| C42 | C50 | C46 | C47 | 179.6° | 180.0° |
| C43 | C44 | C45 | H36 | 180.0° | 180.0° |
| C43 | C44 | C45 | C46 | 0.2° | 0.0° |
| C43 | C44 | C45 | H37 | 179.8° | 179.9° |
| C50 | C46 | C47 | O49 | 18.9° | 0.1° |
| C50 | C46 | C45 | C44 | 0.1° | 0.0° |
| C50 | C46 | C45 | C47 | 179.5° | 180.0° |
| C50 | C46 | C47 | O48 | 159.4° | 180.0° |
| C50 | C46 | C45 | H37 | 179.9° | 180.0° |
| O49 | C47 | C46 | C45 | 161.6° | 180.0° |
| O49 | C47 | C46 | O48 | 178.2° | 180.0° |
| O49 | C47 | O48 | H39 | 0.0° | 0.0° |
| C44 | C45 | C46 | H37 | 180.0° | 179.9° |
| C44 | C45 | C46 | C47 | 179.4° | 180.0° |
| C45 | C46 | C47 | O48 | 20.2° | 0.0° |
| C46 | C45 | C44 | H36 | 179.8° | 180.0° |
| C45 | C46 | C50 | H38 | 179.8° | 180.0° |
| C47 | C46 | C45 | H37 | 0.6° | 0.1° |
| C47 | C46 | C50 | H38 | 0.3° | 0.0° |
| C46 | C47 | O48 | H39 | 178.2° | 180.0° |
| H1 | C10 | C09 | H11 | 80.1° | 60.0° |
| H1 | C10 | C09 | H12 | 39.3° | 180.0° |
| H1 | C10 | C11 | H13 | 39.0° | 180.0° |
| H1 | C10 | C11 | H14 | 159.9° | 60.0° |
| H2 | C10 | C09 | H11 | 160.0° | 180.0° |
| H2 | C10 | C09 | H12 | 80.6° | 60.0° |
| H2 | C10 | C11 | H13 | 81.0° | 60.0° |
| H2 | C10 | C11 | H14 | 40.0° | 180.0° |
| H3 | C20 | H4 | H5 | 120.0° | 120.0° |
| H3 | C20 | C19 | H17 | 61.9° | 175.0° |
| H4 | C20 | C19 | H17 | 178.1° | 65.1° |
| H5 | C20 | C19 | H17 | 58.1° | 54.9° |
| H6 | C24 | H7 | H8 | 120.0° | 119.9° |
| H9 | C05 | C06 | H10 | 0.0° | 0.0° |
| H15 | C16 | C19 | H17 | 70.0° | 71.8° |
| H16 | C16 | C19 | H17 | 49.1° | 46.7° |
| H20 | C29 | H21 | H22 | 120.0° | 120.0° |
| H23 | C31 | H24 | H25 | 120.0° | 120.0° |
| H26 | C33 | H27 | H28 | 120.0° | 120.0° |
| H29 | C36 | H30 | H31 | 120.0° | 120.0° |
| H32 | C39 | H33 | H34 | 120.0° | 120.0° |
| H36 | C44 | C45 | H37 | 0.2° | 0.1° |
