A1CL3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL02 | C16 | sing | 1.74Å | 1.73Å | |
| C23 | C22 | sing | 1.51Å | 1.50Å | |
| C16 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | O01 | sing | 1.36Å | 1.36Å | |
| O01 | C10 | sing | 1.43Å | 1.43Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C04 | C05 | doub | 1.37Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| CL01 | C03 | sing | 1.74Å | 1.74Å | |
| C03 | C02 | doub | 1.40Å | 1.42Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.50Å | |
| C06 | C07 | sing | 1.41Å | 1.43Å | Aromatic |
| C06 | C01 | doub | 1.42Å | 1.41Å | Aromatic |
| C07 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| C37 | C36 | sing | 1.51Å | 1.48Å | |
| C02 | C01 | sing | 1.40Å | 1.42Å | Aromatic |
| C02 | C35 | sing | 1.48Å | 1.46Å | |
| C01 | N02 | sing | 1.35Å | 1.38Å | Aromatic |
| C11 | N02 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.45Å | |
| C36 | C35 | doub | 1.37Å | 1.38Å | Aromatic |
| C36 | N05 | sing | 1.35Å | 1.37Å | Aromatic |
| C35 | C33 | sing | 1.41Å | 1.42Å | Aromatic |
| N02 | C14 | sing | 1.47Å | 1.45Å | |
| O02 | C12 | doub | 1.22Å | 1.24Å | |
| C12 | N01 | sing | 1.35Å | 1.41Å | |
| N05 | C38 | sing | 1.46Å | 1.44Å | |
| N05 | N04 | sing | 1.40Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C33 | C34 | sing | 1.51Å | 1.48Å | |
| C33 | N04 | doub | 1.31Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| N01 | C13 | sing | 1.46Å | 1.46Å | |
| N01 | C27 | sing | 1.40Å | 1.40Å | |
| C30 | C40 | sing | 1.53Å | 1.55Å | |
| C30 | N03 | sing | 1.47Å | 1.46Å | |
| C27 | C26 | doub | 1.40Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.42Å | Aromatic |
| O04 | C39 | doub | 1.22Å | 1.35Å | |
| C40 | O05 | sing | 1.43Å | 1.42Å | |
| N03 | C26 | sing | 1.37Å | 1.38Å | Aromatic |
| N03 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.41Å | 1.41Å | Aromatic |
| C28 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| O05 | C41 | sing | 1.43Å | 1.40Å | |
| C31 | C39 | sing | 1.47Å | 1.44Å | |
| C31 | C32 | doub | 1.36Å | 1.38Å | Aromatic |
| C39 | O03 | sing | 1.35Å | 1.23Å | |
| C25 | C32 | sing | 1.42Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| C29 | C24 | sing | 1.37Å | 1.38Å | Aromatic |
| C29 | C42 | sing | 1.51Å | 1.50Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.08Å | 1.08Å | |
| C28 | H24 | sing | 1.08Å | 1.08Å | |
| C30 | H25 | sing | 1.09Å | 1.10Å | |
| C30 | H26 | sing | 1.09Å | 1.10Å | |
| C32 | H27 | sing | 1.08Å | 1.08Å | |
| C34 | H28 | sing | 1.09Å | 1.10Å | |
| C34 | H29 | sing | 1.09Å | 1.10Å | |
| C34 | H30 | sing | 1.09Å | 1.10Å | |
| C37 | H31 | sing | 1.09Å | 1.10Å | |
| C37 | H32 | sing | 1.09Å | 1.10Å | |
| C37 | H33 | sing | 1.09Å | 1.10Å | |
| C38 | H34 | sing | 1.09Å | 1.10Å | |
| C38 | H35 | sing | 1.09Å | 1.10Å | |
| C38 | H36 | sing | 1.09Å | 1.10Å | |
| C40 | H37 | sing | 1.09Å | 1.10Å | |
| C40 | H38 | sing | 1.09Å | 1.10Å | |
| C41 | H39 | sing | 1.09Å | 1.10Å | |
| C41 | H40 | sing | 1.09Å | 1.10Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H43 | sing | 1.09Å | 1.10Å | |
| C42 | H44 | sing | 1.09Å | 1.10Å | |
| O03 | H45 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL02 | C16 | C22 | 118.1° | 119.9° |
| CL02 | C16 | C17 | 120.4° | 120.0° |
| C23 | C22 | C16 | 120.5° | 120.1° |
| C23 | C22 | C21 | 119.6° | 120.0° |
| C22 | C23 | H20 | 109.5° | 109.5° |
| C22 | C23 | H21 | 109.4° | 109.5° |
| C22 | C23 | H22 | 109.5° | 109.4° |
| C22 | C16 | C17 | 121.5° | 120.2° |
| C16 | C22 | C21 | 119.8° | 120.0° |
| C16 | C17 | C18 | 122.5° | 120.0° |
| C16 | C17 | C19 | 117.6° | 120.0° |
| C18 | C17 | C19 | 120.0° | 120.0° |
| C17 | C18 | H15 | 109.5° | 109.5° |
| C17 | C18 | H16 | 109.5° | 109.5° |
| C17 | C18 | H17 | 109.5° | 109.5° |
| C22 | C21 | C20 | 119.2° | 119.9° |
| C22 | C21 | H19 | 120.4° | 120.1° |
| C17 | C19 | C20 | 121.5° | 120.0° |
| C17 | C19 | H18 | 119.2° | 120.0° |
| C21 | C20 | C19 | 120.5° | 119.9° |
| C21 | C20 | O01 | 123.7° | 120.0° |
| C20 | C21 | H19 | 120.4° | 120.0° |
| C19 | C20 | O01 | 115.8° | 120.1° |
| C20 | C19 | H18 | 119.3° | 120.0° |
| C20 | O01 | C10 | 120.3° | 117.0° |
| O01 | C10 | C09 | 106.7° | 109.5° |
| O01 | C10 | H2 | 110.2° | 109.5° |
| O01 | C10 | H3 | 110.2° | 109.4° |
| C10 | C09 | C08 | 111.9° | 109.5° |
| C09 | C10 | H2 | 110.1° | 109.5° |
| C09 | C10 | H3 | 110.2° | 109.5° |
| C10 | C09 | H10 | 108.9° | 109.5° |
| C10 | C09 | H11 | 108.9° | 109.5° |
| C05 | C04 | C03 | 119.9° | 122.3° |
| C04 | C05 | C06 | 119.9° | 117.2° |
| C05 | C04 | H6 | 120.1° | 118.9° |
| C04 | C05 | H7 | 120.0° | 121.3° |
| C04 | C03 | CL01 | 116.9° | 119.0° |
| C04 | C03 | C02 | 122.6° | 122.1° |
| C03 | C04 | H6 | 120.1° | 118.8° |
| C05 | C06 | C07 | 132.3° | 131.6° |
| C05 | C06 | C01 | 119.5° | 121.2° |
| C06 | C05 | H7 | 120.1° | 121.4° |
| C09 | C08 | C07 | 110.8° | 109.5° |
| C09 | C08 | H8 | 109.1° | 109.5° |
| C09 | C08 | H9 | 109.1° | 109.5° |
| C08 | C09 | H10 | 108.9° | 109.5° |
| C08 | C09 | H11 | 108.9° | 109.4° |
| CL01 | C03 | C02 | 120.5° | 118.9° |
| C03 | C02 | C01 | 116.2° | 116.8° |
| C03 | C02 | C35 | 120.5° | 121.6° |
| C08 | C07 | C06 | 126.5° | 126.3° |
| C08 | C07 | C11 | 126.2° | 126.3° |
| C07 | C08 | H8 | 109.2° | 109.5° |
| C07 | C08 | H9 | 109.2° | 109.5° |
| C07 | C06 | C01 | 108.2° | 107.3° |
| C06 | C07 | C11 | 107.2° | 107.4° |
| C06 | C01 | C02 | 121.9° | 120.4° |
| C06 | C01 | N02 | 105.3° | 107.4° |
| C07 | C11 | N02 | 107.2° | 109.5° |
| C07 | C11 | C12 | 127.8° | 129.9° |
| C37 | C36 | C35 | 132.1° | 126.2° |
| C37 | C36 | N05 | 122.4° | 126.2° |
| C36 | C37 | H31 | 109.5° | 109.5° |
| C36 | C37 | H32 | 109.5° | 109.5° |
| C36 | C37 | H33 | 109.5° | 109.5° |
| C01 | C02 | C35 | 123.3° | 121.6° |
| C02 | C01 | N02 | 132.8° | 132.1° |
| C02 | C35 | C36 | 126.0° | 126.2° |
| C02 | C35 | C33 | 129.1° | 126.2° |
| C01 | N02 | C11 | 111.9° | 108.4° |
| C01 | N02 | C14 | 129.4° | 130.3° |
| N02 | C11 | C12 | 124.4° | 120.6° |
| C11 | N02 | C14 | 118.6° | 121.3° |
| C11 | C12 | O02 | 123.6° | 121.7° |
| C11 | C12 | N01 | 112.2° | 116.5° |
| C35 | C36 | N05 | 105.5° | 107.6° |
| C36 | C35 | C33 | 104.9° | 107.6° |
| C36 | N05 | C38 | 126.2° | 125.9° |
| C36 | N05 | N04 | 114.0° | 108.2° |
| C35 | C33 | C34 | 127.0° | 125.9° |
| C35 | C33 | N04 | 112.0° | 108.1° |
| N02 | C14 | C15 | 107.0° | 109.5° |
| N02 | C14 | C13 | 105.8° | 109.3° |
| N02 | C14 | H1 | 109.6° | 109.5° |
| O02 | C12 | N01 | 124.0° | 121.7° |
| C12 | N01 | C13 | 121.9° | 121.9° |
| C12 | N01 | C27 | 116.1° | 119.0° |
| C38 | N05 | N04 | 119.8° | 125.9° |
| N05 | C38 | H34 | 109.5° | 109.4° |
| N05 | C38 | H35 | 109.5° | 109.5° |
| N05 | C38 | H36 | 109.5° | 109.5° |
| N05 | N04 | C33 | 103.5° | 108.6° |
| C15 | C14 | C13 | 117.2° | 109.5° |
| C15 | C14 | H1 | 108.6° | 109.5° |
| C14 | C15 | H12 | 109.5° | 109.5° |
| C14 | C15 | H13 | 109.5° | 109.5° |
| C14 | C15 | H14 | 109.5° | 109.5° |
| C34 | C33 | N04 | 121.0° | 126.0° |
| C33 | C34 | H28 | 109.5° | 109.5° |
| C33 | C34 | H29 | 109.5° | 109.5° |
| C33 | C34 | H30 | 109.5° | 109.5° |
| C14 | C13 | N01 | 111.4° | 112.6° |
| C13 | C14 | H1 | 108.4° | 109.5° |
| C14 | C13 | H4 | 109.0° | 108.9° |
| C14 | C13 | H5 | 109.0° | 108.8° |
| C13 | N01 | C27 | 121.7° | 119.1° |
| N01 | C13 | H4 | 109.0° | 108.9° |
| N01 | C13 | H5 | 109.0° | 108.7° |
| N01 | C27 | C26 | 135.2° | 120.1° |
| N01 | C27 | C28 | 108.1° | 120.2° |
| C40 | C30 | N03 | 111.9° | 109.5° |
| C30 | C40 | O05 | 113.9° | 109.5° |
| C40 | C30 | H25 | 108.9° | 109.5° |
| C40 | C30 | H26 | 108.9° | 109.5° |
| C30 | C40 | H37 | 108.4° | 109.5° |
| C30 | C40 | H38 | 108.4° | 109.5° |
| C30 | N03 | C26 | 124.7° | 125.6° |
| C30 | N03 | C31 | 126.0° | 125.6° |
| N03 | C30 | H25 | 108.9° | 109.5° |
| N03 | C30 | H26 | 108.9° | 109.4° |
| C26 | C27 | C28 | 116.5° | 119.7° |
| C27 | C26 | N03 | 133.9° | 133.2° |
| C27 | C26 | C25 | 119.0° | 119.4° |
| C27 | C28 | C29 | 125.2° | 120.6° |
| C27 | C28 | H24 | 117.4° | 119.7° |
| O04 | C39 | C31 | 112.7° | 120.0° |
| O04 | C39 | O03 | 123.3° | 120.0° |
| C40 | O05 | C41 | 118.1° | 114.0° |
| O05 | C40 | H37 | 108.3° | 109.5° |
| O05 | C40 | H38 | 108.3° | 109.5° |
| C26 | N03 | C31 | 109.2° | 108.8° |
| N03 | C26 | C25 | 107.1° | 107.4° |
| N03 | C31 | C39 | 128.3° | 125.5° |
| N03 | C31 | C32 | 107.3° | 109.1° |
| C26 | C25 | C32 | 107.9° | 107.0° |
| C26 | C25 | C24 | 122.3° | 119.7° |
| C28 | C29 | C24 | 117.0° | 120.7° |
| C28 | C29 | C42 | 121.8° | 119.7° |
| C29 | C28 | H24 | 117.4° | 119.7° |
| O05 | C41 | H39 | 109.5° | 109.5° |
| O05 | C41 | H40 | 109.5° | 109.5° |
| O05 | C41 | H41 | 109.5° | 109.4° |
| C39 | C31 | C32 | 124.4° | 125.5° |
| C31 | C39 | O03 | 123.9° | 120.0° |
| C31 | C32 | C25 | 108.4° | 107.7° |
| C31 | C32 | H27 | 125.8° | 126.1° |
| C39 | O03 | H45 | 109.5° | 117.0° |
| C32 | C25 | C24 | 129.8° | 133.3° |
| C25 | C32 | H27 | 125.8° | 126.2° |
| C25 | C24 | C29 | 120.0° | 119.9° |
| C25 | C24 | H23 | 120.0° | 120.1° |
| C24 | C29 | C42 | 121.2° | 119.6° |
| C29 | C24 | H23 | 120.0° | 120.0° |
| C29 | C42 | H42 | 109.5° | 109.5° |
| C29 | C42 | H43 | 109.5° | 109.5° |
| C29 | C42 | H44 | 109.5° | 109.4° |
| H2 | C10 | H3 | 109.4° | 109.5° |
| H4 | C13 | H5 | 109.5° | 108.9° |
| H8 | C08 | H9 | 109.4° | 109.5° |
| H10 | C09 | H11 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.4° | 109.5° |
| H12 | C15 | H14 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.4° | 109.4° |
| H15 | C18 | H17 | 109.4° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H20 | C23 | H21 | 109.5° | 109.5° |
| H20 | C23 | H22 | 109.5° | 109.5° |
| H21 | C23 | H22 | 109.5° | 109.5° |
| H25 | C30 | H26 | 109.5° | 109.5° |
| H28 | C34 | H29 | 109.5° | 109.5° |
| H28 | C34 | H30 | 109.5° | 109.4° |
| H29 | C34 | H30 | 109.5° | 109.5° |
| H31 | C37 | H32 | 109.5° | 109.5° |
| H31 | C37 | H33 | 109.5° | 109.5° |
| H32 | C37 | H33 | 109.5° | 109.4° |
| H34 | C38 | H35 | 109.5° | 109.4° |
| H34 | C38 | H36 | 109.5° | 109.5° |
| H35 | C38 | H36 | 109.4° | 109.5° |
| H37 | C40 | H38 | 109.5° | 109.4° |
| H39 | C41 | H40 | 109.5° | 109.5° |
| H39 | C41 | H41 | 109.4° | 109.5° |
| H40 | C41 | H41 | 109.5° | 109.4° |
| H42 | C42 | H43 | 109.4° | 109.5° |
| H42 | C42 | H44 | 109.5° | 109.4° |
| H43 | C42 | H44 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL02 | C16 | C22 | C23 | 0.2° | 0.2° |
| CL02 | C16 | C22 | C17 | 179.4° | 179.8° |
| CL02 | C16 | C17 | C18 | 1.1° | 0.3° |
| CL02 | C16 | C22 | C21 | 179.4° | 179.7° |
| CL02 | C16 | C17 | C19 | 179.6° | 179.7° |
| C23 | C22 | C16 | C21 | 179.7° | 180.0° |
| C23 | C22 | C16 | C17 | 179.7° | 180.0° |
| C23 | C22 | C21 | C20 | 179.6° | 180.0° |
| C23 | C22 | C21 | H19 | 0.4° | 0.0° |
| C22 | C23 | H20 | H21 | 120.0° | 120.0° |
| C22 | C23 | H20 | H22 | 120.0° | 119.9° |
| C22 | C23 | H21 | H22 | 120.0° | 120.0° |
| C22 | C16 | C17 | C18 | 179.5° | 180.0° |
| C22 | C16 | C17 | C19 | 0.2° | 0.0° |
| C16 | C22 | C21 | C20 | 0.0° | 0.0° |
| C16 | C22 | C21 | H19 | 180.0° | 179.9° |
| C16 | C22 | C23 | H20 | 89.8° | 90.0° |
| C16 | C22 | C23 | H21 | 150.2° | 150.0° |
| C16 | C22 | C23 | H22 | 30.2° | 30.0° |
| C16 | C17 | C18 | C19 | 179.3° | 180.0° |
| C17 | C16 | C22 | C21 | 0.0° | 0.0° |
| C16 | C17 | C19 | C20 | 0.5° | 0.0° |
| C16 | C17 | C18 | H15 | 89.6° | 90.0° |
| C16 | C17 | C18 | H16 | 150.4° | 150.0° |
| C16 | C17 | C18 | H17 | 30.4° | 30.0° |
| C16 | C17 | C19 | H18 | 179.5° | 180.0° |
| C18 | C17 | C19 | C20 | 179.8° | 180.0° |
| C17 | C18 | H15 | H16 | 120.0° | 120.0° |
| C17 | C18 | H15 | H17 | 120.0° | 120.1° |
| C17 | C18 | H16 | H17 | 120.0° | 120.1° |
| C18 | C17 | C19 | H18 | 0.2° | 0.0° |
| C22 | C21 | C20 | H19 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.3° | 0.0° |
| C22 | C21 | C20 | O01 | 179.4° | 180.0° |
| C21 | C22 | C23 | H20 | 89.8° | 90.0° |
| C21 | C22 | C23 | H21 | 30.2° | 30.0° |
| C21 | C22 | C23 | H22 | 150.2° | 150.0° |
| C17 | C19 | C20 | C21 | 0.5° | 0.1° |
| C17 | C19 | C20 | H18 | 180.0° | 180.0° |
| C17 | C19 | C20 | O01 | 179.7° | 180.0° |
| C19 | C17 | C18 | H15 | 89.7° | 90.0° |
| C19 | C17 | C18 | H16 | 30.3° | 30.0° |
| C19 | C17 | C18 | H17 | 150.3° | 150.0° |
| C21 | C20 | C19 | O01 | 179.2° | 179.9° |
| C21 | C20 | O01 | C10 | 161.3° | 0.0° |
| C21 | C20 | C19 | H18 | 179.5° | 180.0° |
| C19 | C20 | O01 | C10 | 19.5° | 179.9° |
| C19 | C20 | C21 | H19 | 179.7° | 180.0° |
| C20 | O01 | C10 | C09 | 175.2° | 180.0° |
| C20 | O01 | C10 | H2 | 55.6° | 60.0° |
| C20 | O01 | C10 | H3 | 65.2° | 60.1° |
| O01 | C20 | C19 | H18 | 0.3° | 0.0° |
| O01 | C20 | C21 | H19 | 0.6° | 0.1° |
| O01 | C10 | C09 | H2 | 119.6° | 120.0° |
| O01 | C10 | C09 | H3 | 119.6° | 119.9° |
| O01 | C10 | C09 | C08 | 49.4° | 179.9° |
| O01 | C10 | H2 | H3 | 121.3° | 120.0° |
| O01 | C10 | C09 | H10 | 71.0° | 60.0° |
| O01 | C10 | C09 | H11 | 169.8° | 60.0° |
| C10 | C09 | C08 | H10 | 120.4° | 120.0° |
| C10 | C09 | C08 | H11 | 120.4° | 120.0° |
| C10 | C09 | C08 | C07 | 80.1° | 180.0° |
| C09 | C10 | H2 | H3 | 121.3° | 120.0° |
| C10 | C09 | C08 | H8 | 40.1° | 60.0° |
| C10 | C09 | C08 | H9 | 159.7° | 60.0° |
| C10 | C09 | H10 | H11 | 118.9° | 120.0° |
| C05 | C04 | C03 | H6 | 180.0° | 179.9° |
| C04 | C05 | C06 | H7 | 180.0° | 180.0° |
| C05 | C04 | C03 | CL01 | 179.5° | 179.9° |
| C05 | C04 | C03 | C02 | 0.6° | 0.0° |
| C04 | C05 | C06 | C07 | 179.6° | 179.7° |
| C04 | C05 | C06 | C01 | 0.4° | 0.3° |
| C03 | C04 | C05 | C06 | 0.4° | 0.1° |
| C04 | C03 | CL01 | C02 | 179.9° | 179.9° |
| C04 | C03 | C02 | C01 | 0.7° | 0.1° |
| C04 | C03 | C02 | C35 | 179.3° | 179.9° |
| C03 | C04 | C05 | H7 | 179.6° | 179.9° |
| C05 | C06 | C07 | C08 | 0.1° | 0.1° |
| C05 | C06 | C07 | C01 | 180.0° | 180.0° |
| C05 | C06 | C07 | C11 | 177.9° | 179.9° |
| C05 | C06 | C01 | C02 | 0.6° | 0.4° |
| C05 | C06 | C01 | N02 | 179.6° | 179.6° |
| C06 | C05 | C04 | H6 | 179.6° | 180.0° |
| C09 | C08 | C07 | H8 | 120.2° | 120.0° |
| C09 | C08 | C07 | H9 | 120.2° | 120.0° |
| C09 | C08 | C07 | C06 | 95.5° | 90.1° |
| C09 | C08 | C07 | C11 | 82.2° | 90.0° |
| C08 | C09 | C10 | H2 | 169.0° | 60.1° |
| C08 | C09 | C10 | H3 | 70.2° | 60.0° |
| C09 | C08 | H8 | H9 | 119.4° | 120.0° |
| C08 | C09 | H10 | H11 | 118.9° | 120.0° |
| CL01 | C03 | C02 | C01 | 179.3° | 180.0° |
| CL01 | C03 | C02 | C35 | 0.8° | 0.0° |
| CL01 | C03 | C04 | H6 | 0.5° | 0.2° |
| C03 | C02 | C01 | C06 | 0.7° | 0.3° |
| C03 | C02 | C01 | C35 | 178.5° | 179.9° |
| C03 | C02 | C01 | N02 | 179.5° | 179.7° |
| C03 | C02 | C35 | C36 | 77.2° | 84.6° |
| C03 | C02 | C35 | C33 | 102.6° | 95.3° |
| C02 | C03 | C04 | H6 | 179.4° | 179.9° |
| C08 | C07 | C06 | C11 | 178.0° | 180.0° |
| C08 | C07 | C06 | C01 | 179.9° | 179.9° |
| C08 | C07 | C11 | N02 | 178.2° | 179.5° |
| C08 | C07 | C11 | C12 | 7.2° | 1.0° |
| C07 | C08 | H8 | H9 | 119.4° | 120.0° |
| C07 | C08 | C09 | H10 | 159.6° | 60.0° |
| C07 | C08 | C09 | H11 | 40.3° | 60.1° |
| C07 | C06 | C01 | C02 | 179.4° | 179.6° |
| C07 | C06 | C01 | N02 | 0.4° | 0.4° |
| C06 | C07 | C11 | N02 | 3.8° | 0.6° |
| C06 | C07 | C11 | C12 | 174.8° | 179.0° |
| C07 | C06 | C05 | H7 | 0.4° | 0.2° |
| C06 | C07 | C08 | H8 | 24.7° | 150.0° |
| C06 | C07 | C08 | H9 | 144.3° | 30.0° |
| C01 | C06 | C07 | C11 | 2.1° | 0.1° |
| C06 | C01 | C02 | N02 | 179.8° | 180.0° |
| C06 | C01 | C02 | C35 | 179.2° | 179.7° |
| C06 | C01 | N02 | C11 | 2.9° | 0.7° |
| C06 | C01 | N02 | C14 | 179.3° | 178.5° |
| C01 | C06 | C05 | H7 | 179.6° | 179.8° |
| C07 | C11 | N02 | C01 | 4.3° | 0.8° |
| C07 | C11 | N02 | C12 | 171.4° | 179.6° |
| C07 | C11 | N02 | C14 | 178.9° | 178.5° |
| C07 | C11 | C12 | O02 | 25.0° | 10.1° |
| C07 | C11 | C12 | N01 | 151.5° | 169.8° |
| C11 | C07 | C08 | H8 | 157.7° | 30.0° |
| C11 | C07 | C08 | H9 | 38.1° | 150.0° |
| C37 | C36 | C35 | C02 | 0.1° | 0.0° |
| C37 | C36 | C35 | N05 | 179.9° | 180.0° |
| C37 | C36 | C35 | C33 | 179.9° | 180.0° |
| C37 | C36 | N05 | C38 | 0.3° | 0.0° |
| C37 | C36 | N05 | N04 | 180.0° | 179.8° |
| C36 | C37 | H31 | H32 | 120.0° | 120.0° |
| C36 | C37 | H31 | H33 | 120.0° | 120.0° |
| C36 | C37 | H32 | H33 | 120.0° | 120.0° |
| C02 | C01 | N02 | C11 | 176.9° | 179.3° |
| C01 | C02 | C35 | C36 | 104.4° | 95.3° |
| C01 | C02 | C35 | C33 | 75.8° | 84.7° |
| C02 | C01 | N02 | C14 | 0.5° | 1.4° |
| C35 | C02 | C01 | N02 | 1.0° | 0.3° |
| C02 | C35 | C36 | C33 | 179.8° | 180.0° |
| C02 | C35 | C36 | N05 | 179.8° | 180.0° |
| C02 | C35 | C33 | C34 | 0.7° | 0.0° |
| C02 | C35 | C33 | N04 | 179.9° | 179.8° |
| C01 | N02 | C11 | C14 | 176.8° | 179.4° |
| C01 | N02 | C11 | C12 | 175.7° | 178.7° |
| C01 | N02 | C14 | C15 | 94.1° | 89.4° |
| C01 | N02 | C14 | C13 | 140.2° | 150.7° |
| C01 | N02 | C14 | H1 | 23.5° | 30.7° |
| N02 | C11 | C12 | O02 | 165.4° | 170.4° |
| N02 | C11 | C12 | N01 | 18.1° | 9.7° |
| C11 | N02 | C14 | C15 | 82.1° | 89.8° |
| C11 | N02 | C14 | C13 | 43.6° | 30.1° |
| C11 | N02 | C14 | H1 | 160.3° | 150.1° |
| C12 | C11 | N02 | C14 | 7.5° | 1.9° |
| C11 | C12 | O02 | N01 | 176.1° | 180.0° |
| C11 | C12 | N01 | C13 | 1.8° | 11.2° |
| C11 | C12 | N01 | C27 | 171.7° | 168.8° |
| C35 | C36 | N05 | C38 | 179.7° | 180.0° |
| C35 | C36 | N05 | N04 | 0.0° | 0.2° |
| C36 | C35 | C33 | C34 | 179.5° | 180.0° |
| C36 | C35 | C33 | N04 | 0.0° | 0.2° |
| C35 | C36 | C37 | H31 | 89.9° | 90.0° |
| C35 | C36 | C37 | H32 | 150.1° | 150.0° |
| C35 | C36 | C37 | H33 | 30.1° | 30.0° |
| N05 | C36 | C35 | C33 | 0.0° | 0.0° |
| C36 | N05 | C38 | N04 | 179.7° | 179.8° |
| C36 | N05 | N04 | C33 | 0.1° | 0.4° |
| N05 | C36 | C37 | H31 | 90.0° | 90.0° |
| N05 | C36 | C37 | H32 | 30.0° | 30.0° |
| N05 | C36 | C37 | H33 | 150.0° | 150.0° |
| C36 | N05 | C38 | H34 | 179.7° | 90.0° |
| C36 | N05 | C38 | H35 | 60.3° | 150.0° |
| C36 | N05 | C38 | H36 | 59.7° | 30.0° |
| C35 | C33 | N04 | N05 | 0.1° | 0.3° |
| C35 | C33 | C34 | N04 | 179.4° | 179.7° |
| C35 | C33 | C34 | H28 | 179.5° | 84.7° |
| C35 | C33 | C34 | H29 | 60.6° | 35.3° |
| C35 | C33 | C34 | H30 | 59.4° | 155.3° |
| N02 | C14 | C15 | C13 | 118.5° | 119.8° |
| N02 | C14 | C15 | H1 | 118.3° | 120.1° |
| N02 | C14 | C13 | H1 | 117.5° | 119.9° |
| N02 | C14 | C13 | N01 | 56.0° | 47.4° |
| N02 | C14 | C13 | H4 | 176.3° | 168.2° |
| N02 | C14 | C13 | H5 | 64.3° | 73.2° |
| N02 | C14 | C15 | H12 | 180.0° | 64.9° |
| N02 | C14 | C15 | H13 | 60.0° | 55.1° |
| N02 | C14 | C15 | H14 | 60.0° | 175.1° |
| O02 | C12 | N01 | C13 | 178.4° | 168.8° |
| O02 | C12 | N01 | C27 | 4.8° | 11.2° |
| C12 | N01 | C13 | C14 | 35.5° | 40.8° |
| C12 | N01 | C13 | C27 | 173.2° | 180.0° |
| C12 | N01 | C27 | C26 | 81.5° | 90.0° |
| C12 | N01 | C27 | C28 | 92.6° | 90.0° |
| C12 | N01 | C13 | H4 | 155.8° | 161.6° |
| C12 | N01 | C13 | H5 | 84.8° | 79.8° |
| C38 | N05 | N04 | C33 | 179.7° | 179.8° |
| N05 | C38 | H34 | H35 | 120.0° | 120.0° |
| N05 | C38 | H34 | H36 | 120.0° | 120.0° |
| N05 | C38 | H35 | H36 | 120.0° | 120.0° |
| N05 | N04 | C33 | C34 | 179.6° | 179.9° |
| N04 | N05 | C38 | H34 | 0.0° | 89.7° |
| N04 | N05 | C38 | H35 | 120.0° | 30.2° |
| N04 | N05 | C38 | H36 | 120.0° | 150.3° |
| C15 | C14 | C13 | H1 | 123.3° | 120.1° |
| C15 | C14 | C13 | N01 | 63.2° | 72.6° |
| C15 | C14 | C13 | H4 | 57.1° | 48.3° |
| C15 | C14 | C13 | H5 | 176.5° | 166.8° |
| C14 | C15 | H12 | H13 | 120.0° | 120.0° |
| C14 | C15 | H12 | H14 | 120.0° | 120.0° |
| C14 | C15 | H13 | H14 | 120.0° | 120.0° |
| C33 | C34 | H28 | H29 | 120.0° | 120.1° |
| C33 | C34 | H28 | H30 | 120.0° | 120.0° |
| C33 | C34 | H29 | H30 | 120.0° | 120.0° |
| N04 | C33 | C34 | H28 | 0.0° | 95.0° |
| N04 | C33 | C34 | H29 | 120.0° | 145.0° |
| N04 | C33 | C34 | H30 | 120.0° | 24.9° |
| C14 | C13 | N01 | H4 | 120.3° | 120.8° |
| C14 | C13 | N01 | H5 | 120.3° | 120.7° |
| C14 | C13 | N01 | C27 | 151.3° | 139.2° |
| C14 | C13 | H4 | H5 | 119.1° | 118.5° |
| C13 | C14 | C15 | H12 | 61.4° | 54.9° |
| C13 | C14 | C15 | H13 | 58.5° | 174.9° |
| C13 | C14 | C15 | H14 | 178.5° | 65.1° |
| C13 | N01 | C27 | C26 | 105.0° | 90.0° |
| C13 | N01 | C27 | C28 | 80.9° | 90.0° |
| N01 | C13 | C14 | H1 | 173.5° | 167.4° |
| N01 | C13 | H4 | H5 | 119.1° | 118.4° |
| N01 | C27 | C26 | C28 | 173.7° | 180.0° |
| N01 | C27 | C26 | N03 | 4.6° | 0.0° |
| N01 | C27 | C26 | C25 | 175.8° | 180.0° |
| N01 | C27 | C28 | C29 | 178.2° | 179.6° |
| C27 | N01 | C13 | H4 | 31.0° | 18.4° |
| C27 | N01 | C13 | H5 | 88.4° | 100.2° |
| N01 | C27 | C28 | H24 | 1.8° | 0.0° |
| C40 | C30 | N03 | H25 | 120.3° | 120.0° |
| C40 | C30 | N03 | H26 | 120.4° | 120.0° |
| C30 | C40 | O05 | H37 | 120.7° | 120.0° |
| C30 | C40 | O05 | H38 | 120.7° | 120.0° |
| C40 | C30 | N03 | C26 | 98.9° | 90.0° |
| C40 | C30 | N03 | C31 | 78.9° | 90.0° |
| C30 | C40 | O05 | C41 | 131.7° | 180.0° |
| C40 | C30 | H25 | H26 | 118.9° | 120.1° |
| C30 | C40 | H37 | H38 | 118.0° | 120.0° |
| C30 | N03 | C26 | C27 | 0.5° | 0.0° |
| N03 | C30 | C40 | O05 | 61.0° | 180.0° |
| C30 | N03 | C26 | C31 | 178.1° | 180.0° |
| C30 | N03 | C26 | C25 | 179.1° | 180.0° |
| C30 | N03 | C31 | C39 | 2.7° | 0.0° |
| C30 | N03 | C31 | C32 | 179.2° | 180.0° |
| N03 | C30 | H25 | H26 | 118.9° | 119.9° |
| N03 | C30 | C40 | H37 | 59.7° | 60.0° |
| N03 | C30 | C40 | H38 | 178.4° | 60.0° |
| C27 | C26 | N03 | C25 | 179.6° | 180.0° |
| C27 | C26 | N03 | C31 | 178.6° | 180.0° |
| C26 | C27 | C28 | C29 | 2.8° | 0.4° |
| C27 | C26 | C25 | C32 | 179.1° | 180.0° |
| C27 | C26 | C25 | C24 | 0.7° | 0.0° |
| C26 | C27 | C28 | H24 | 177.1° | 180.0° |
| C28 | C27 | C26 | N03 | 178.4° | 180.0° |
| C28 | C27 | C26 | C25 | 2.1° | 0.0° |
| C27 | C28 | C29 | H24 | 180.0° | 179.7° |
| C27 | C28 | C29 | C24 | 1.9° | 0.7° |
| C27 | C28 | C29 | C42 | 178.4° | 180.0° |
| O04 | C39 | C31 | N03 | 9.6° | 180.0° |
| O04 | C39 | C31 | O03 | 177.1° | 179.9° |
| O04 | C39 | C31 | C32 | 168.2° | 0.1° |
| O04 | C39 | O03 | H45 | 0.0° | 0.1° |
| O05 | C40 | C30 | H25 | 59.4° | 60.0° |
| O05 | C40 | C30 | H26 | 178.7° | 60.0° |
| O05 | C40 | H37 | H38 | 117.9° | 120.0° |
| C40 | O05 | C41 | H39 | 180.0° | 180.0° |
| C40 | O05 | C41 | H40 | 60.0° | 60.0° |
| C40 | O05 | C41 | H41 | 60.0° | 60.0° |
| C26 | N03 | C31 | C39 | 179.3° | 180.0° |
| C26 | N03 | C31 | C32 | 1.1° | 0.0° |
| N03 | C26 | C25 | C32 | 0.5° | 0.0° |
| N03 | C26 | C25 | C24 | 179.6° | 180.0° |
| C26 | N03 | C30 | H25 | 21.4° | 30.0° |
| C26 | N03 | C30 | H26 | 140.7° | 150.0° |
| C31 | N03 | C26 | C25 | 1.0° | 0.0° |
| N03 | C31 | C39 | C32 | 177.8° | 180.0° |
| N03 | C31 | C39 | O03 | 173.3° | 0.0° |
| N03 | C31 | C32 | C25 | 0.8° | 0.0° |
| C31 | N03 | C30 | H25 | 160.8° | 150.0° |
| C31 | N03 | C30 | H26 | 41.5° | 30.0° |
| N03 | C31 | C32 | H27 | 179.2° | 180.0° |
| C26 | C25 | C32 | C31 | 0.2° | 0.0° |
| C26 | C25 | C32 | C24 | 179.8° | 180.0° |
| C26 | C25 | C24 | C29 | 0.2° | 0.3° |
| C26 | C25 | C24 | H23 | 179.8° | 180.0° |
| C26 | C25 | C32 | H27 | 179.8° | 180.0° |
| C28 | C29 | C24 | C25 | 0.3° | 0.6° |
| C28 | C29 | C24 | C42 | 179.6° | 179.4° |
| C28 | C29 | C24 | H23 | 179.7° | 179.6° |
| C28 | C29 | C42 | H42 | 89.8° | 90.0° |
| C28 | C29 | C42 | H43 | 150.2° | 150.0° |
| C28 | C29 | C42 | H44 | 30.2° | 30.0° |
| C41 | O05 | C40 | H37 | 11.0° | 60.0° |
| C41 | O05 | C40 | H38 | 107.6° | 60.0° |
| O05 | C41 | H39 | H40 | 120.0° | 120.1° |
| O05 | C41 | H39 | H41 | 120.0° | 120.0° |
| O05 | C41 | H40 | H41 | 120.0° | 120.0° |
| C39 | C31 | C32 | C25 | 179.0° | 180.0° |
| C39 | C31 | C32 | H27 | 1.0° | 0.1° |
| C31 | C39 | O03 | H45 | 176.7° | 180.0° |
| C32 | C31 | C39 | O03 | 8.8° | 180.0° |
| C31 | C32 | C25 | H27 | 180.0° | 180.0° |
| C31 | C32 | C25 | C24 | 179.7° | 180.0° |
| C32 | C25 | C24 | C29 | 180.0° | 179.7° |
| C32 | C25 | C24 | H23 | 0.0° | 0.0° |
| C25 | C24 | C29 | H23 | 180.0° | 179.7° |
| C25 | C24 | C29 | C42 | 180.0° | 180.0° |
| C24 | C25 | C32 | H27 | 0.3° | 0.0° |
| C24 | C29 | C28 | H24 | 178.0° | 179.7° |
| C24 | C29 | C42 | H42 | 89.8° | 90.7° |
| C24 | C29 | C42 | H43 | 30.2° | 29.4° |
| C24 | C29 | C42 | H44 | 150.2° | 149.4° |
| C42 | C29 | C24 | H23 | 0.0° | 0.3° |
| C42 | C29 | C28 | H24 | 1.6° | 0.3° |
| C29 | C42 | H42 | H43 | 120.0° | 120.1° |
| C29 | C42 | H42 | H44 | 120.0° | 119.9° |
| C29 | C42 | H43 | H44 | 120.0° | 120.0° |
| H1 | C14 | C13 | H4 | 66.2° | 71.8° |
| H1 | C14 | C13 | H5 | 53.2° | 46.8° |
| H1 | C14 | C15 | H12 | 61.8° | 175.0° |
| H1 | C14 | C15 | H13 | 178.3° | 65.0° |
| H1 | C14 | C15 | H14 | 58.2° | 55.0° |
| H2 | C10 | C09 | H10 | 48.6° | 60.0° |
| H2 | C10 | C09 | H11 | 70.6° | 180.0° |
| H3 | C10 | C09 | H10 | 169.4° | 180.0° |
| H3 | C10 | C09 | H11 | 50.2° | 59.9° |
| H6 | C04 | C05 | H7 | 0.4° | 0.0° |
| H8 | C08 | C09 | H10 | 80.2° | 60.0° |
| H8 | C08 | C09 | H11 | 160.5° | 180.0° |
| H9 | C08 | C09 | H10 | 39.3° | 180.0° |
| H9 | C08 | C09 | H11 | 79.9° | 60.0° |
| H12 | C15 | H13 | H14 | 120.0° | 120.0° |
| H15 | C18 | H16 | H17 | 119.9° | 120.0° |
| H20 | C23 | H21 | H22 | 120.0° | 120.0° |
| H25 | C30 | C40 | H37 | 180.0° | 60.0° |
| H25 | C30 | C40 | H38 | 61.3° | 180.0° |
| H26 | C30 | C40 | H37 | 60.7° | 179.9° |
| H26 | C30 | C40 | H38 | 58.0° | 60.0° |
| H28 | C34 | H29 | H30 | 120.0° | 119.9° |
| H31 | C37 | H32 | H33 | 120.0° | 120.0° |
| H34 | C38 | H35 | H36 | 120.0° | 120.0° |
| H39 | C41 | H40 | H41 | 120.0° | 120.0° |
| H42 | C42 | H43 | H44 | 120.0° | 119.9° |
