A1ETN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | sing | 1.47Å | 1.51Å | |
| C10 | C11 | doub | 1.40Å | 1.37Å | Aromatic |
| C10 | C16 | sing | 1.40Å | 1.37Å | Aromatic |
| C13 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.36Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.37Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C09 | sing | 1.53Å | 1.44Å | |
| C17 | C18 | sing | 1.56Å | 1.35Å | |
| C17 | O51 | sing | 1.47Å | 1.53Å | |
| C22 | N21 | sing | 1.47Å | 1.44Å | |
| C22 | C23 | sing | 1.53Å | 1.49Å | |
| C28 | C27 | doub | 1.39Å | 1.37Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| O01 | C02 | sing | 1.36Å | 1.36Å | |
| C02 | C03 | doub | 1.39Å | 1.35Å | Aromatic |
| C02 | C05 | sing | 1.39Å | 1.36Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.36Å | Aromatic |
| C04 | C07 | doub | 1.40Å | 1.36Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.36Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.37Å | Aromatic |
| C07 | C08 | sing | 1.47Å | 1.49Å | |
| C08 | C50 | sing | 1.53Å | 1.46Å | |
| C11 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| C18 | S19 | sing | 1.81Å | 2.09Å | |
| C18 | C49 | sing | 1.55Å | 1.20Å | |
| S19 | O20 | doub | 1.42Å | 1.43Å | |
| S19 | N21 | sing | 1.66Å | 1.66Å | |
| S19 | O48 | doub | 1.42Å | 1.40Å | |
| N21 | C27 | sing | 1.40Å | 1.46Å | |
| C23 | F24 | sing | 1.40Å | 1.33Å | |
| C23 | F25 | sing | 1.40Å | 1.33Å | |
| C23 | F26 | sing | 1.40Å | 1.33Å | |
| C27 | C47 | sing | 1.39Å | 1.38Å | Aromatic |
| C29 | C30 | doub | 1.39Å | 1.37Å | Aromatic |
| C30 | O31 | sing | 1.36Å | 1.42Å | |
| C30 | C46 | sing | 1.39Å | 1.37Å | Aromatic |
| O31 | C32 | sing | 1.43Å | 1.41Å | |
| C32 | C33 | sing | 1.51Å | 1.55Å | |
| C33 | N34 | sing | 1.35Å | 1.47Å | |
| C33 | O45 | doub | 1.21Å | 1.17Å | |
| N34 | C35 | sing | 1.47Å | 1.48Å | |
| C35 | C36 | sing | 1.53Å | 1.46Å | |
| C35 | C40 | sing | 1.53Å | 1.49Å | |
| C35 | C44 | sing | 1.53Å | 1.55Å | |
| C36 | C37 | sing | 1.53Å | 1.50Å | |
| C37 | C38 | sing | 1.53Å | 1.48Å | |
| C37 | C39 | sing | 1.53Å | 1.55Å | |
| C38 | C41 | sing | 1.53Å | 1.48Å | |
| C39 | C43 | sing | 1.53Å | 1.52Å | |
| C40 | C41 | sing | 1.53Å | 1.49Å | |
| C41 | C42 | sing | 1.53Å | 1.54Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C43 | C44 | sing | 1.53Å | 1.53Å | |
| C46 | C47 | doub | 1.38Å | 1.39Å | Aromatic |
| C49 | C50 | sing | 1.56Å | 1.31Å | |
| C50 | O51 | sing | 1.47Å | 1.57Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| O01 | H6 | sing | 0.97Å | 0.95Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| O14 | H17 | sing | 0.97Å | 0.95Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.08Å | 1.08Å | |
| C32 | H21 | sing | 1.09Å | 1.10Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| N34 | H23 | sing | 0.97Å | 1.00Å | |
| C36 | H24 | sing | 1.09Å | 1.10Å | |
| C36 | H25 | sing | 1.09Å | 1.10Å | |
| C37 | H26 | sing | 1.09Å | 1.10Å | |
| C38 | H27 | sing | 1.09Å | 1.10Å | |
| C38 | H28 | sing | 1.09Å | 1.10Å | |
| C39 | H29 | sing | 1.09Å | 1.10Å | |
| C39 | H30 | sing | 1.09Å | 1.10Å | |
| C40 | H31 | sing | 1.09Å | 1.10Å | |
| C40 | H32 | sing | 1.09Å | 1.10Å | |
| C41 | H33 | sing | 1.09Å | 1.10Å | |
| C42 | H34 | sing | 1.09Å | 1.10Å | |
| C42 | H35 | sing | 1.09Å | 1.10Å | |
| C43 | H36 | sing | 1.09Å | 1.10Å | |
| C44 | H37 | sing | 1.09Å | 1.10Å | |
| C44 | H38 | sing | 1.09Å | 1.10Å | |
| C46 | H39 | sing | 1.08Å | 1.08Å | |
| C47 | H40 | sing | 1.08Å | 1.08Å | |
| C49 | H41 | sing | 1.09Å | 1.10Å | |
| C49 | H42 | sing | 1.09Å | 1.10Å | |
| C50 | H43 | sing | 1.09Å | 1.10Å | |
| C08 | C09 | doub | 1.36Å | 1.70Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 116.0° | 120.1° |
| C09 | C10 | C16 | 123.6° | 120.1° |
| C10 | C09 | C17 | 121.0° | 127.0° |
| C10 | C09 | C08 | 132.7° | 127.0° |
| C11 | C10 | C16 | 120.4° | 119.8° |
| C10 | C11 | C12 | 121.6° | 119.9° |
| C10 | C11 | H15 | 119.2° | 120.1° |
| C10 | C16 | C15 | 118.1° | 119.9° |
| C10 | C16 | H18 | 121.0° | 120.1° |
| C15 | C13 | C12 | 120.9° | 120.2° |
| C15 | C13 | O14 | 120.6° | 119.9° |
| C13 | C15 | C16 | 120.8° | 120.1° |
| C13 | C15 | H1 | 119.6° | 120.0° |
| C12 | C13 | O14 | 118.5° | 119.9° |
| C13 | C12 | C11 | 118.2° | 120.1° |
| C13 | C12 | H16 | 120.9° | 120.0° |
| C13 | O14 | H17 | 109.5° | 114.0° |
| C16 | C15 | H1 | 119.6° | 119.9° |
| C15 | C16 | H18 | 121.0° | 120.0° |
| C09 | C17 | C18 | 114.0° | 105.1° |
| C09 | C17 | O51 | 100.1° | 100.7° |
| C09 | C17 | H2 | 114.5° | 115.6° |
| C17 | C09 | C08 | 97.8° | 106.0° |
| C18 | C17 | O51 | 96.5° | 101.1° |
| C17 | C18 | S19 | 101.7° | 110.9° |
| C17 | C18 | C49 | 111.6° | 102.0° |
| C18 | C17 | H2 | 116.1° | 115.6° |
| C17 | C18 | H19 | 113.1° | 110.9° |
| C17 | O51 | C50 | 90.3° | 97.0° |
| O51 | C17 | H2 | 113.0° | 116.5° |
| N21 | C22 | C23 | 117.3° | 109.5° |
| C22 | N21 | S19 | 112.0° | 120.0° |
| C22 | N21 | C27 | 128.1° | 120.0° |
| N21 | C22 | H3 | 107.5° | 109.5° |
| N21 | C22 | H4 | 107.5° | 109.4° |
| C22 | C23 | F24 | 111.3° | 109.4° |
| C22 | C23 | F25 | 105.4° | 109.5° |
| C22 | C23 | F26 | 111.2° | 109.5° |
| C23 | C22 | H3 | 107.5° | 109.5° |
| C23 | C22 | H4 | 107.5° | 109.4° |
| C27 | C28 | C29 | 120.8° | 120.0° |
| C28 | C27 | N21 | 122.2° | 120.1° |
| C28 | C27 | C47 | 117.4° | 119.9° |
| C27 | C28 | H5 | 119.6° | 120.0° |
| C28 | C29 | C30 | 121.4° | 120.0° |
| C29 | C28 | H5 | 119.6° | 120.0° |
| C28 | C29 | H20 | 119.3° | 120.0° |
| O01 | C02 | C03 | 118.6° | 119.9° |
| O01 | C02 | C05 | 119.0° | 119.9° |
| C02 | O01 | H6 | 109.5° | 114.0° |
| C03 | C02 | C05 | 122.3° | 120.2° |
| C02 | C03 | C04 | 119.0° | 120.1° |
| C02 | C03 | H7 | 120.5° | 120.0° |
| C02 | C05 | C06 | 118.9° | 120.1° |
| C02 | C05 | H9 | 120.6° | 120.0° |
| C03 | C04 | C07 | 118.9° | 119.9° |
| C04 | C03 | H7 | 120.5° | 119.9° |
| C03 | C04 | H8 | 120.6° | 120.0° |
| C04 | C07 | C06 | 122.1° | 119.8° |
| C04 | C07 | C08 | 119.4° | 120.1° |
| C07 | C04 | H8 | 120.5° | 120.1° |
| C05 | C06 | C07 | 118.8° | 119.9° |
| C06 | C05 | H9 | 120.5° | 120.0° |
| C05 | C06 | H10 | 120.6° | 120.0° |
| C06 | C07 | C08 | 118.5° | 120.1° |
| C07 | C06 | H10 | 120.6° | 120.1° |
| C07 | C08 | C50 | 126.5° | 127.0° |
| C07 | C08 | C09 | 131.2° | 127.0° |
| C08 | C50 | C49 | 114.8° | 105.1° |
| C08 | C50 | O51 | 100.9° | 100.7° |
| C08 | C50 | H43 | 114.7° | 115.6° |
| C50 | C08 | C09 | 101.6° | 105.9° |
| C12 | C11 | H15 | 119.2° | 120.0° |
| C11 | C12 | H16 | 120.9° | 119.9° |
| S19 | C18 | C49 | 108.4° | 111.0° |
| C18 | S19 | O20 | 110.5° | 110.6° |
| C18 | S19 | N21 | 107.1° | 104.4° |
| C18 | S19 | O48 | 108.8° | 110.6° |
| S19 | C18 | H19 | 104.6° | 110.8° |
| C18 | C49 | C50 | 110.7° | 101.9° |
| C49 | C18 | H19 | 116.0° | 110.9° |
| C18 | C49 | H41 | 109.2° | 110.9° |
| C18 | C49 | H42 | 109.1° | 111.0° |
| O20 | S19 | N21 | 111.6° | 104.2° |
| O20 | S19 | O48 | 106.2° | 121.1° |
| N21 | S19 | O48 | 112.7° | 104.2° |
| S19 | N21 | C27 | 119.5° | 120.0° |
| N21 | C27 | C47 | 120.2° | 120.0° |
| F24 | C23 | F25 | 112.6° | 109.4° |
| F24 | C23 | F26 | 107.5° | 109.5° |
| F25 | C23 | F26 | 108.9° | 109.5° |
| C27 | C47 | C46 | 121.6° | 120.0° |
| C27 | C47 | H40 | 119.2° | 119.9° |
| C29 | C30 | O31 | 120.9° | 119.9° |
| C29 | C30 | C46 | 118.0° | 120.1° |
| C30 | C29 | H20 | 119.3° | 120.0° |
| O31 | C30 | C46 | 121.1° | 120.0° |
| C30 | O31 | C32 | 115.9° | 117.0° |
| C30 | C46 | C47 | 120.7° | 120.0° |
| C30 | C46 | H39 | 119.7° | 120.0° |
| O31 | C32 | C33 | 114.6° | 109.5° |
| O31 | C32 | H21 | 108.2° | 109.5° |
| O31 | C32 | H22 | 108.2° | 109.5° |
| C32 | C33 | N34 | 119.5° | 120.1° |
| C32 | C33 | O45 | 119.8° | 120.0° |
| C33 | C32 | H21 | 108.2° | 109.4° |
| C33 | C32 | H22 | 108.2° | 109.5° |
| N34 | C33 | O45 | 120.6° | 120.0° |
| C33 | N34 | C35 | 127.5° | 120.0° |
| C33 | N34 | H23 | 116.3° | 120.0° |
| N34 | C35 | C36 | 108.9° | 109.5° |
| N34 | C35 | C40 | 112.1° | 109.5° |
| N34 | C35 | C44 | 112.9° | 109.5° |
| C35 | N34 | H23 | 116.2° | 120.0° |
| C36 | C35 | C40 | 110.2° | 109.5° |
| C36 | C35 | C44 | 106.8° | 109.5° |
| C35 | C36 | C37 | 113.8° | 109.5° |
| C35 | C36 | H24 | 108.3° | 109.5° |
| C35 | C36 | H25 | 108.4° | 109.5° |
| C40 | C35 | C44 | 105.7° | 109.5° |
| C35 | C40 | C41 | 113.0° | 109.5° |
| C35 | C40 | H31 | 108.6° | 109.5° |
| C35 | C40 | H32 | 108.6° | 109.5° |
| C35 | C44 | C43 | 111.8° | 109.5° |
| C35 | C44 | H37 | 108.9° | 109.5° |
| C35 | C44 | H38 | 108.9° | 109.5° |
| C36 | C37 | C38 | 111.6° | 109.4° |
| C36 | C37 | C39 | 106.2° | 109.5° |
| C37 | C36 | H24 | 108.4° | 109.4° |
| C37 | C36 | H25 | 108.4° | 109.5° |
| C36 | C37 | H26 | 110.1° | 109.5° |
| C38 | C37 | C39 | 108.9° | 109.5° |
| C37 | C38 | C41 | 111.5° | 109.5° |
| C38 | C37 | H26 | 110.4° | 109.5° |
| C37 | C38 | H27 | 108.9° | 109.5° |
| C37 | C38 | H28 | 109.0° | 109.5° |
| C37 | C39 | C43 | 108.9° | 109.5° |
| C39 | C37 | H26 | 109.5° | 109.5° |
| C37 | C39 | H29 | 109.6° | 109.5° |
| C37 | C39 | H30 | 109.6° | 109.5° |
| C38 | C41 | C40 | 113.6° | 109.5° |
| C38 | C41 | C42 | 103.8° | 109.5° |
| C41 | C38 | H27 | 109.0° | 109.5° |
| C41 | C38 | H28 | 109.0° | 109.5° |
| C38 | C41 | H33 | 110.9° | 109.5° |
| C39 | C43 | C42 | 108.3° | 109.5° |
| C39 | C43 | C44 | 107.8° | 109.5° |
| C43 | C39 | H29 | 109.6° | 109.5° |
| C43 | C39 | H30 | 109.6° | 109.5° |
| C39 | C43 | H36 | 111.0° | 109.5° |
| C40 | C41 | C42 | 107.5° | 109.4° |
| C41 | C40 | H31 | 108.6° | 109.4° |
| C41 | C40 | H32 | 108.6° | 109.5° |
| C40 | C41 | H33 | 110.8° | 109.4° |
| C41 | C42 | C43 | 111.8° | 109.5° |
| C42 | C41 | H33 | 110.1° | 109.5° |
| C41 | C42 | H34 | 108.9° | 109.4° |
| C41 | C42 | H35 | 108.9° | 109.4° |
| C42 | C43 | C44 | 107.9° | 109.4° |
| C43 | C42 | H34 | 108.9° | 109.5° |
| C43 | C42 | H35 | 108.9° | 109.5° |
| C42 | C43 | H36 | 110.8° | 109.4° |
| C44 | C43 | H36 | 110.9° | 109.5° |
| C43 | C44 | H37 | 108.9° | 109.5° |
| C43 | C44 | H38 | 108.9° | 109.4° |
| C47 | C46 | H39 | 119.6° | 120.0° |
| C46 | C47 | H40 | 119.2° | 120.1° |
| C49 | C50 | O51 | 92.4° | 101.1° |
| C50 | C49 | H41 | 109.1° | 110.9° |
| C50 | C49 | H42 | 109.2° | 110.9° |
| C49 | C50 | H43 | 117.6° | 115.6° |
| O51 | C50 | H43 | 112.8° | 116.6° |
| H3 | C22 | H4 | 109.5° | 109.5° |
| H21 | C32 | H22 | 109.4° | 109.4° |
| H24 | C36 | H25 | 109.5° | 109.5° |
| H27 | C38 | H28 | 109.5° | 109.4° |
| H29 | C39 | H30 | 109.5° | 109.4° |
| H31 | C40 | H32 | 109.5° | 109.4° |
| H34 | C42 | H35 | 109.5° | 109.5° |
| H37 | C44 | H38 | 109.4° | 109.5° |
| H41 | C49 | H42 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | C16 | 178.1° | 179.7° |
| C09 | C10 | C16 | C15 | 179.0° | 180.0° |
| C10 | C09 | C17 | C08 | 151.7° | 179.9° |
| C10 | C09 | C17 | C18 | 97.8° | 107.4° |
| C10 | C09 | C17 | O51 | 160.3° | 147.9° |
| C10 | C09 | C08 | C07 | 14.8° | 0.0° |
| C10 | C09 | C08 | C50 | 155.5° | 180.0° |
| C09 | C10 | C11 | C12 | 179.4° | 180.0° |
| C10 | C09 | C17 | H2 | 39.2° | 21.4° |
| C09 | C10 | C11 | H15 | 0.6° | 0.1° |
| C09 | C10 | C16 | H18 | 1.0° | 0.0° |
| C10 | C11 | C12 | C13 | 0.7° | 0.1° |
| C11 | C10 | C16 | C15 | 1.0° | 0.3° |
| C11 | C10 | C09 | C17 | 69.8° | 114.9° |
| C10 | C11 | C12 | H15 | 180.0° | 179.9° |
| C10 | C11 | C12 | H16 | 179.3° | 180.0° |
| C11 | C10 | C16 | H18 | 179.0° | 179.7° |
| C11 | C10 | C09 | C08 | 149.9° | 65.0° |
| C10 | C16 | C15 | C13 | 0.3° | 0.0° |
| C10 | C16 | C15 | H18 | 180.0° | 180.0° |
| C16 | C10 | C09 | C17 | 108.3° | 64.7° |
| C16 | C10 | C11 | C12 | 1.2° | 0.3° |
| C10 | C16 | C15 | H1 | 179.6° | 179.7° |
| C16 | C10 | C11 | H15 | 178.7° | 179.8° |
| C16 | C10 | C09 | C08 | 32.0° | 115.3° |
| C15 | C13 | C12 | O14 | 179.5° | 179.7° |
| C13 | C15 | C16 | H1 | 180.0° | 179.7° |
| C15 | C13 | C12 | C11 | 0.0° | 0.2° |
| C15 | C13 | C12 | H16 | 180.0° | 179.7° |
| C15 | C13 | O14 | H17 | 180.0° | 90.0° |
| C13 | C15 | C16 | H18 | 179.6° | 180.0° |
| C12 | C13 | C15 | C16 | 0.1° | 0.3° |
| C13 | C12 | C11 | H16 | 180.0° | 179.9° |
| C12 | C13 | C15 | H1 | 179.9° | 180.0° |
| C13 | C12 | C11 | H15 | 179.2° | 180.0° |
| C12 | C13 | O14 | H17 | 0.4° | 90.3° |
| O14 | C13 | C15 | C16 | 179.7° | 180.0° |
| O14 | C13 | C12 | C11 | 179.5° | 180.0° |
| O14 | C13 | C15 | H1 | 0.3° | 0.3° |
| O14 | C13 | C12 | H16 | 0.5° | 0.0° |
| C09 | C17 | C18 | O51 | 104.1° | 104.4° |
| C09 | C17 | C18 | H2 | 136.3° | 128.8° |
| C09 | C17 | O51 | H2 | 122.2° | 125.9° |
| C17 | C09 | C08 | C07 | 161.3° | 180.0° |
| C17 | C09 | C08 | C50 | 9.0° | 0.0° |
| C09 | C17 | C18 | S19 | 166.0° | 172.2° |
| C09 | C17 | C18 | C49 | 78.6° | 69.6° |
| C09 | C17 | O51 | C50 | 67.9° | 50.6° |
| C09 | C17 | C18 | H19 | 54.4° | 48.6° |
| C18 | C17 | O51 | H2 | 121.9° | 126.1° |
| C17 | C18 | S19 | C49 | 117.7° | 112.6° |
| C17 | C18 | S19 | H19 | 117.9° | 123.7° |
| C17 | C18 | C49 | H19 | 131.5° | 118.2° |
| C17 | C18 | S19 | O20 | 76.6° | 73.4° |
| C17 | C18 | S19 | N21 | 45.1° | 175.0° |
| C17 | C18 | S19 | O48 | 167.2° | 63.4° |
| C17 | C18 | C49 | C50 | 16.3° | 0.0° |
| C18 | C17 | O51 | C50 | 48.0° | 57.4° |
| C17 | C18 | C49 | H41 | 103.9° | 118.1° |
| C17 | C18 | C49 | H42 | 136.5° | 118.1° |
| C18 | C17 | C09 | C08 | 53.9° | 72.5° |
| C17 | O51 | C50 | C08 | 59.8° | 50.5° |
| O51 | C17 | C18 | S19 | 89.9° | 83.4° |
| O51 | C17 | C18 | C49 | 25.5° | 34.8° |
| C17 | O51 | C50 | C49 | 56.0° | 57.3° |
| O51 | C17 | C18 | H19 | 158.5° | 153.0° |
| C17 | O51 | C50 | H43 | 177.4° | 176.4° |
| O51 | C17 | C09 | C08 | 47.9° | 32.2° |
| N21 | C22 | C23 | H3 | 121.1° | 120.1° |
| N21 | C22 | C23 | H4 | 121.1° | 119.9° |
| C22 | N21 | C27 | C28 | 131.8° | 53.5° |
| C22 | N21 | S19 | C18 | 116.8° | 90.0° |
| C22 | N21 | S19 | O20 | 4.2° | 153.9° |
| C22 | N21 | S19 | C27 | 173.3° | 180.0° |
| C22 | N21 | S19 | O48 | 123.5° | 26.1° |
| N21 | C22 | C23 | F24 | 17.2° | 65.8° |
| N21 | C22 | C23 | F25 | 105.2° | 174.3° |
| N21 | C22 | C23 | F26 | 137.0° | 54.2° |
| C22 | N21 | C27 | C47 | 52.0° | 126.5° |
| N21 | C22 | H3 | H4 | 116.5° | 119.9° |
| C23 | C22 | N21 | S19 | 133.9° | 119.9° |
| C23 | C22 | N21 | C27 | 53.6° | 60.1° |
| C22 | C23 | F24 | F25 | 118.1° | 119.9° |
| C22 | C23 | F24 | F26 | 122.0° | 120.0° |
| C22 | C23 | F25 | F26 | 119.3° | 120.1° |
| C23 | C22 | H3 | H4 | 116.5° | 120.0° |
| C27 | C28 | C29 | H5 | 180.0° | 179.8° |
| C28 | C27 | N21 | S19 | 56.2° | 126.6° |
| C28 | C27 | N21 | C47 | 176.2° | 180.0° |
| C27 | C28 | C29 | C30 | 0.8° | 0.0° |
| C28 | C27 | C47 | C46 | 2.1° | 0.0° |
| C27 | C28 | C29 | H20 | 179.2° | 179.9° |
| C28 | C27 | C47 | H40 | 177.9° | 180.0° |
| C29 | C28 | C27 | N21 | 177.9° | 180.0° |
| C29 | C28 | C27 | C47 | 1.6° | 0.0° |
| C28 | C29 | C30 | H20 | 180.0° | 180.0° |
| C28 | C29 | C30 | O31 | 179.4° | 180.0° |
| C28 | C29 | C30 | C46 | 0.5° | 0.0° |
| O01 | C02 | C03 | C05 | 179.6° | 179.7° |
| O01 | C02 | C03 | C04 | 179.9° | 180.0° |
| O01 | C02 | C05 | C06 | 179.3° | 180.0° |
| O01 | C02 | C03 | H7 | 0.1° | 0.0° |
| O01 | C02 | C05 | H9 | 0.7° | 0.0° |
| C02 | C03 | C04 | H7 | 180.0° | 180.0° |
| C02 | C03 | C04 | C07 | 0.0° | 0.1° |
| C03 | C02 | C05 | C06 | 0.3° | 0.3° |
| C03 | C02 | O01 | H6 | 180.0° | 90.0° |
| C02 | C03 | C04 | H8 | 180.0° | 180.0° |
| C03 | C02 | C05 | H9 | 179.7° | 179.7° |
| C05 | C02 | C03 | C04 | 0.2° | 0.3° |
| C02 | C05 | C06 | H9 | 180.0° | 180.0° |
| C02 | C05 | C06 | C07 | 1.0° | 0.0° |
| C05 | C02 | O01 | H6 | 0.4° | 90.3° |
| C05 | C02 | C03 | H7 | 179.8° | 179.7° |
| C02 | C05 | C06 | H10 | 179.0° | 180.0° |
| C03 | C04 | C07 | H8 | 180.0° | 180.0° |
| C03 | C04 | C07 | C06 | 0.7° | 0.2° |
| C03 | C04 | C07 | C08 | 179.0° | 180.0° |
| C04 | C07 | C06 | C05 | 1.2° | 0.3° |
| C04 | C07 | C06 | C08 | 178.3° | 179.8° |
| C04 | C07 | C08 | C50 | 160.9° | 115.0° |
| C07 | C04 | C03 | H7 | 180.0° | 180.0° |
| C04 | C07 | C06 | H10 | 178.8° | 179.7° |
| C04 | C07 | C08 | C09 | 30.9° | 65.0° |
| C05 | C06 | C07 | H10 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 179.5° | 180.0° |
| C06 | C07 | C08 | C50 | 17.4° | 65.2° |
| C06 | C07 | C04 | H8 | 179.3° | 179.7° |
| C07 | C06 | C05 | H9 | 179.0° | 180.0° |
| C06 | C07 | C08 | C09 | 150.8° | 114.7° |
| C07 | C08 | C50 | C09 | 170.9° | 180.0° |
| C07 | C08 | C50 | C49 | 105.0° | 107.4° |
| C07 | C08 | C50 | O51 | 157.2° | 147.9° |
| C08 | C07 | C04 | H8 | 1.0° | 0.0° |
| C08 | C07 | C06 | H10 | 0.5° | 0.1° |
| C07 | C08 | C50 | H43 | 35.7° | 21.3° |
| C08 | C50 | C49 | C18 | 55.1° | 69.6° |
| C08 | C50 | C49 | O51 | 103.1° | 104.4° |
| C08 | C50 | C49 | H43 | 139.5° | 128.8° |
| C08 | C50 | O51 | H43 | 122.8° | 125.9° |
| C08 | C50 | C49 | H41 | 175.3° | 172.3° |
| C08 | C50 | C49 | H42 | 65.1° | 48.6° |
| S19 | C18 | C49 | H19 | 117.3° | 123.7° |
| C18 | S19 | O20 | N21 | 119.0° | 111.7° |
| C18 | S19 | O20 | O48 | 117.9° | 131.6° |
| C18 | S19 | N21 | O48 | 119.6° | 116.1° |
| C18 | S19 | N21 | C27 | 56.4° | 90.0° |
| S19 | C18 | C49 | C50 | 127.6° | 118.1° |
| S19 | C18 | C17 | H2 | 29.7° | 43.4° |
| S19 | C18 | C49 | H41 | 7.4° | 0.0° |
| S19 | C18 | C49 | H42 | 112.2° | 123.7° |
| C49 | C18 | S19 | O20 | 41.2° | 174.0° |
| C49 | C18 | S19 | N21 | 162.9° | 62.4° |
| C49 | C18 | S19 | O48 | 75.1° | 49.2° |
| C18 | C49 | C50 | H41 | 120.2° | 118.1° |
| C18 | C49 | C50 | H42 | 120.2° | 118.2° |
| C18 | C49 | C50 | O51 | 48.0° | 34.7° |
| C49 | C18 | C17 | H2 | 145.1° | 161.6° |
| C18 | C49 | H41 | H42 | 119.4° | 123.8° |
| C18 | C49 | C50 | H43 | 165.4° | 161.6° |
| O20 | S19 | N21 | O48 | 119.4° | 127.8° |
| O20 | S19 | N21 | C27 | 177.4° | 26.1° |
| O20 | S19 | C18 | H19 | 165.6° | 50.3° |
| S19 | N21 | C27 | C47 | 120.1° | 53.5° |
| S19 | N21 | C22 | H3 | 12.8° | 0.2° |
| S19 | N21 | C22 | H4 | 105.0° | 120.2° |
| N21 | S19 | C18 | H19 | 72.7° | 61.3° |
| O48 | S19 | N21 | C27 | 63.2° | 153.9° |
| O48 | S19 | C18 | H19 | 49.3° | 172.9° |
| N21 | C27 | C47 | C46 | 178.5° | 180.0° |
| C27 | N21 | C22 | H3 | 174.7° | 179.8° |
| C27 | N21 | C22 | H4 | 67.5° | 59.9° |
| N21 | C27 | C28 | H5 | 2.1° | 0.2° |
| N21 | C27 | C47 | H40 | 1.5° | 0.0° |
| F24 | C23 | F25 | F26 | 119.2° | 120.0° |
| F24 | C23 | C22 | H3 | 103.9° | 54.3° |
| F24 | C23 | C22 | H4 | 138.3° | 174.3° |
| F25 | C23 | C22 | H3 | 133.7° | 65.6° |
| F25 | C23 | C22 | H4 | 15.9° | 54.4° |
| F26 | C23 | C22 | H3 | 15.9° | 174.3° |
| F26 | C23 | C22 | H4 | 101.9° | 65.7° |
| C27 | C47 | C46 | C30 | 1.8° | 0.0° |
| C27 | C47 | C46 | H40 | 180.0° | 180.0° |
| C47 | C27 | C28 | H5 | 178.5° | 179.8° |
| C27 | C47 | C46 | H39 | 178.2° | 180.0° |
| C29 | C30 | O31 | C46 | 178.9° | 180.0° |
| C29 | C30 | O31 | C32 | 151.6° | 180.0° |
| C29 | C30 | C46 | C47 | 0.9° | 0.0° |
| C30 | C29 | C28 | H5 | 179.2° | 179.7° |
| C29 | C30 | C46 | H39 | 179.1° | 180.0° |
| C30 | O31 | C32 | C33 | 172.6° | 180.0° |
| O31 | C30 | C46 | C47 | 179.9° | 180.0° |
| O31 | C30 | C29 | H20 | 0.6° | 0.1° |
| C30 | O31 | C32 | H21 | 51.8° | 60.0° |
| C30 | O31 | C32 | H22 | 66.6° | 60.0° |
| O31 | C30 | C46 | H39 | 0.1° | 0.0° |
| C46 | C30 | O31 | C32 | 29.5° | 0.0° |
| C30 | C46 | C47 | H39 | 180.0° | 180.0° |
| C46 | C30 | C29 | H20 | 179.6° | 179.9° |
| C30 | C46 | C47 | H40 | 178.2° | 180.0° |
| O31 | C32 | C33 | H21 | 120.8° | 120.0° |
| O31 | C32 | C33 | H22 | 120.7° | 120.0° |
| O31 | C32 | C33 | N34 | 175.2° | 180.0° |
| O31 | C32 | C33 | O45 | 4.8° | 0.0° |
| O31 | C32 | H21 | H22 | 117.6° | 120.0° |
| C32 | C33 | N34 | O45 | 180.0° | 179.9° |
| C32 | C33 | N34 | C35 | 179.9° | 180.0° |
| C33 | C32 | H21 | H22 | 117.7° | 120.0° |
| C32 | C33 | N34 | H23 | 0.1° | 0.0° |
| C33 | N34 | C35 | H23 | 180.0° | 180.0° |
| C33 | N34 | C35 | C36 | 104.9° | 179.9° |
| C33 | N34 | C35 | C40 | 132.9° | 60.0° |
| C33 | N34 | C35 | C44 | 13.6° | 60.0° |
| N34 | C33 | C32 | H21 | 64.0° | 60.0° |
| N34 | C33 | C32 | H22 | 54.5° | 60.0° |
| O45 | C33 | N34 | C35 | 0.1° | 0.1° |
| O45 | C33 | C32 | H21 | 116.0° | 120.0° |
| O45 | C33 | C32 | H22 | 125.5° | 120.1° |
| O45 | C33 | N34 | H23 | 179.9° | 180.0° |
| N34 | C35 | C36 | C40 | 123.4° | 120.0° |
| N34 | C35 | C36 | C44 | 122.3° | 120.0° |
| N34 | C35 | C40 | C44 | 123.5° | 120.0° |
| N34 | C35 | C36 | C37 | 177.2° | 180.0° |
| N34 | C35 | C40 | C41 | 173.3° | 180.0° |
| N34 | C35 | C44 | C43 | 176.7° | 180.0° |
| N34 | C35 | C36 | H24 | 62.1° | 60.0° |
| N34 | C35 | C36 | H25 | 56.6° | 60.0° |
| N34 | C35 | C40 | H31 | 52.8° | 60.0° |
| N34 | C35 | C40 | H32 | 66.2° | 60.0° |
| N34 | C35 | C44 | H37 | 62.9° | 60.0° |
| N34 | C35 | C44 | H38 | 56.4° | 60.0° |
| C36 | C35 | C40 | C44 | 115.1° | 120.0° |
| C35 | C36 | C37 | H24 | 120.6° | 120.0° |
| C35 | C36 | C37 | H25 | 120.6° | 120.1° |
| C35 | C36 | C37 | C38 | 54.7° | 60.0° |
| C35 | C36 | C37 | C39 | 63.9° | 59.9° |
| C36 | C35 | C40 | C41 | 51.8° | 60.0° |
| C36 | C35 | C44 | C43 | 57.1° | 60.0° |
| C36 | C35 | N34 | H23 | 75.1° | 0.0° |
| C35 | C36 | H24 | H25 | 118.0° | 120.0° |
| C35 | C36 | C37 | H26 | 177.7° | 180.0° |
| C36 | C35 | C40 | H31 | 68.7° | 60.0° |
| C36 | C35 | C40 | H32 | 172.3° | 179.9° |
| C36 | C35 | C44 | H37 | 177.4° | 180.0° |
| C36 | C35 | C44 | H38 | 63.3° | 60.0° |
| C40 | C35 | C36 | C37 | 53.9° | 60.1° |
| C35 | C40 | C41 | C38 | 51.5° | 60.0° |
| C35 | C40 | C41 | H31 | 120.5° | 120.0° |
| C35 | C40 | C41 | H32 | 120.5° | 120.1° |
| C35 | C40 | C41 | C42 | 62.6° | 60.0° |
| C40 | C35 | C44 | C43 | 60.3° | 60.0° |
| C40 | C35 | N34 | H23 | 47.1° | 120.0° |
| C40 | C35 | C36 | H24 | 174.5° | 180.0° |
| C40 | C35 | C36 | H25 | 66.7° | 60.0° |
| C35 | C40 | H31 | H32 | 118.4° | 120.0° |
| C35 | C40 | C41 | H33 | 177.1° | 180.0° |
| C40 | C35 | C44 | H37 | 60.0° | 60.0° |
| C40 | C35 | C44 | H38 | 179.3° | 180.0° |
| C44 | C35 | C36 | C37 | 60.5° | 60.0° |
| C35 | C44 | C43 | C39 | 59.0° | 59.9° |
| C44 | C35 | C40 | C41 | 63.2° | 60.0° |
| C35 | C44 | C43 | C42 | 57.8° | 60.0° |
| C35 | C44 | C43 | H37 | 120.4° | 120.0° |
| C35 | C44 | C43 | H38 | 120.4° | 120.0° |
| C44 | C35 | N34 | H23 | 166.4° | 120.0° |
| C44 | C35 | C36 | H24 | 60.1° | 60.0° |
| C44 | C35 | C36 | H25 | 178.9° | 180.0° |
| C44 | C35 | C40 | H31 | 176.2° | 180.0° |
| C44 | C35 | C40 | H32 | 57.3° | 60.0° |
| C35 | C44 | C43 | H36 | 179.4° | 180.0° |
| C35 | C44 | H37 | H38 | 119.0° | 120.0° |
| C36 | C37 | C38 | C39 | 116.9° | 120.0° |
| C36 | C37 | C38 | H26 | 122.8° | 120.0° |
| C36 | C37 | C39 | H26 | 118.9° | 120.1° |
| C36 | C37 | C38 | C41 | 51.3° | 60.0° |
| C36 | C37 | C39 | C43 | 62.0° | 60.0° |
| C37 | C36 | H24 | H25 | 118.0° | 120.0° |
| C36 | C37 | C38 | H27 | 171.6° | 180.0° |
| C36 | C37 | C38 | H28 | 69.0° | 60.0° |
| C36 | C37 | C39 | H29 | 57.9° | 60.0° |
| C36 | C37 | C39 | H30 | 178.1° | 180.0° |
| C38 | C37 | C39 | H26 | 120.8° | 120.0° |
| C37 | C38 | C41 | H27 | 120.3° | 120.0° |
| C37 | C38 | C41 | H28 | 120.3° | 120.0° |
| C38 | C37 | C39 | C43 | 58.3° | 60.0° |
| C37 | C38 | C41 | C40 | 50.8° | 60.0° |
| C37 | C38 | C41 | C42 | 65.5° | 60.0° |
| C38 | C37 | C36 | H24 | 175.3° | 180.0° |
| C38 | C37 | C36 | H25 | 65.9° | 60.0° |
| C37 | C38 | H27 | H28 | 119.1° | 120.0° |
| C38 | C37 | C39 | H29 | 178.2° | 180.0° |
| C38 | C37 | C39 | H30 | 61.6° | 60.0° |
| C37 | C38 | C41 | H33 | 176.3° | 180.0° |
| C39 | C37 | C38 | C41 | 65.6° | 60.0° |
| C37 | C39 | C43 | H29 | 119.9° | 120.0° |
| C37 | C39 | C43 | H30 | 119.9° | 120.0° |
| C37 | C39 | C43 | C42 | 55.5° | 60.0° |
| C37 | C39 | C43 | C44 | 61.1° | 60.0° |
| C39 | C37 | C36 | H24 | 56.7° | 60.0° |
| C39 | C37 | C36 | H25 | 175.5° | 180.0° |
| C39 | C37 | C38 | H27 | 54.7° | 60.0° |
| C39 | C37 | C38 | H28 | 174.1° | 180.0° |
| C37 | C39 | H29 | H30 | 120.3° | 120.0° |
| C37 | C39 | C43 | H36 | 177.3° | 180.0° |
| C38 | C41 | C40 | C42 | 114.1° | 120.0° |
| C38 | C41 | C40 | H33 | 125.5° | 120.0° |
| C38 | C41 | C42 | H33 | 118.7° | 120.1° |
| C38 | C41 | C42 | C43 | 62.9° | 60.0° |
| C41 | C38 | C37 | H26 | 174.1° | 180.0° |
| C41 | C38 | H27 | H28 | 119.1° | 120.0° |
| C38 | C41 | C40 | H31 | 69.0° | 60.0° |
| C38 | C41 | C40 | H32 | 172.0° | 180.0° |
| C38 | C41 | C42 | H34 | 57.5° | 60.0° |
| C38 | C41 | C42 | H35 | 176.8° | 180.0° |
| C39 | C43 | C42 | C41 | 60.3° | 60.0° |
| C39 | C43 | C42 | C44 | 116.5° | 120.0° |
| C39 | C43 | C42 | H36 | 122.0° | 120.0° |
| C39 | C43 | C44 | H36 | 121.7° | 120.1° |
| C43 | C39 | C37 | H26 | 179.1° | 180.0° |
| C43 | C39 | H29 | H30 | 120.2° | 120.0° |
| C39 | C43 | C42 | H34 | 60.0° | 60.0° |
| C39 | C43 | C42 | H35 | 179.3° | 179.9° |
| C39 | C43 | C44 | H37 | 179.4° | 180.0° |
| C39 | C43 | C44 | H38 | 61.4° | 60.0° |
| C40 | C41 | C42 | H33 | 120.7° | 119.9° |
| C40 | C41 | C42 | C43 | 57.7° | 60.0° |
| C40 | C41 | C38 | H27 | 171.1° | 180.0° |
| C40 | C41 | C38 | H28 | 69.5° | 60.0° |
| C41 | C40 | H31 | H32 | 118.4° | 120.0° |
| C40 | C41 | C42 | H34 | 178.1° | 180.0° |
| C40 | C41 | C42 | H35 | 62.6° | 60.0° |
| C41 | C42 | C43 | H34 | 120.3° | 120.0° |
| C41 | C42 | C43 | H35 | 120.4° | 120.0° |
| C41 | C42 | C43 | C44 | 56.2° | 60.0° |
| C42 | C41 | C38 | H27 | 54.8° | 60.0° |
| C42 | C41 | C38 | H28 | 174.1° | 180.0° |
| C42 | C41 | C40 | H31 | 176.8° | 180.0° |
| C42 | C41 | C40 | H32 | 57.9° | 60.0° |
| C41 | C42 | H34 | H35 | 119.0° | 119.9° |
| C41 | C42 | C43 | H36 | 177.7° | 180.0° |
| C42 | C43 | C44 | H36 | 121.5° | 120.0° |
| C42 | C43 | C39 | H29 | 175.4° | 180.0° |
| C42 | C43 | C39 | H30 | 64.4° | 60.1° |
| C43 | C42 | C41 | H33 | 178.4° | 180.0° |
| C43 | C42 | H34 | H35 | 119.0° | 120.1° |
| C42 | C43 | C44 | H37 | 62.5° | 60.0° |
| C42 | C43 | C44 | H38 | 178.2° | 180.0° |
| C44 | C43 | C39 | H29 | 58.8° | 60.0° |
| C44 | C43 | C39 | H30 | 179.0° | 180.0° |
| C44 | C43 | C42 | H34 | 176.5° | 180.0° |
| C44 | C43 | C42 | H35 | 64.2° | 60.0° |
| C43 | C44 | H37 | H38 | 118.9° | 120.0° |
| C49 | C50 | O51 | H43 | 121.4° | 126.2° |
| C50 | C49 | C18 | H19 | 115.1° | 118.2° |
| C50 | C49 | H41 | H42 | 119.4° | 123.7° |
| C49 | C50 | C08 | C09 | 65.9° | 72.5° |
| C50 | O51 | C17 | H2 | 169.9° | 176.5° |
| O51 | C50 | C49 | H41 | 72.2° | 83.4° |
| O51 | C50 | C49 | H42 | 168.2° | 152.9° |
| O51 | C50 | C08 | C09 | 31.9° | 32.1° |
| H1 | C15 | C16 | H18 | 0.4° | 0.3° |
| H2 | C17 | C18 | H19 | 82.0° | 80.2° |
| H2 | C17 | C09 | C08 | 169.1° | 158.7° |
| H5 | C28 | C29 | H20 | 0.8° | 0.3° |
| H7 | C03 | C04 | H8 | 0.0° | 0.0° |
| H9 | C05 | C06 | H10 | 1.0° | 0.0° |
| H15 | C11 | C12 | H16 | 0.7° | 0.1° |
| H19 | C18 | C49 | H41 | 124.7° | 123.7° |
| H19 | C18 | C49 | H42 | 5.1° | 0.0° |
| H24 | C36 | C37 | H26 | 61.7° | 60.0° |
| H25 | C36 | C37 | H26 | 57.0° | 60.0° |
| H26 | C37 | C38 | H27 | 65.6° | 60.0° |
| H26 | C37 | C38 | H28 | 53.8° | 60.0° |
| H26 | C37 | C39 | H29 | 61.0° | 60.0° |
| H26 | C37 | C39 | H30 | 59.2° | 60.0° |
| H27 | C38 | C41 | H33 | 63.4° | 60.0° |
| H28 | C38 | C41 | H33 | 56.0° | 59.9° |
| H29 | C39 | C43 | H36 | 62.8° | 60.0° |
| H30 | C39 | C43 | H36 | 57.4° | 59.9° |
| H31 | C40 | C41 | H33 | 56.5° | 60.0° |
| H32 | C40 | C41 | H33 | 62.4° | 60.0° |
| H33 | C41 | C42 | H34 | 61.2° | 60.0° |
| H33 | C41 | C42 | H35 | 58.1° | 59.9° |
| H34 | C42 | C43 | H36 | 61.9° | 60.0° |
| H35 | C42 | C43 | H36 | 57.4° | 60.0° |
| H36 | C43 | C44 | H37 | 59.0° | 59.9° |
| H36 | C43 | C44 | H38 | 60.3° | 60.0° |
| H39 | C46 | C47 | H40 | 1.8° | 0.0° |
| H41 | C49 | C50 | H43 | 45.2° | 43.5° |
| H42 | C49 | C50 | H43 | 74.4° | 80.2° |
| H43 | C50 | C08 | C09 | 153.4° | 158.7° |
