I6I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O28 | C26 | doub | 1.21Å | 1.26Å | |
| O42 | C40 | doub | 1.21Å | 1.26Å | |
| O18 | C17 | doub | 1.22Å | 1.19Å | |
| O41 | C40 | sing | 1.34Å | 1.26Å | |
| C40 | C34 | sing | 1.51Å | 1.53Å | |
| C26 | C20 | sing | 1.51Å | 1.52Å | |
| C26 | O27 | sing | 1.34Å | 1.26Å | |
| C17 | N19 | sing | 1.35Å | 1.48Å | |
| C17 | C12 | sing | 1.48Å | 1.55Å | |
| C20 | N19 | sing | 1.47Å | 1.48Å | |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| C34 | N25 | sing | 1.47Å | 1.48Å | |
| C34 | C35 | sing | 1.53Å | 1.55Å | |
| N03 | C04 | sing | 1.34Å | 1.43Å | |
| N03 | C02 | doub | 1.32Å | 1.45Å | |
| O10 | C04 | doub | 1.22Å | 1.18Å | |
| O24 | C23 | doub | 1.21Å | 1.19Å | |
| N11 | C02 | sing | 1.37Å | 1.45Å | |
| C12 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| N25 | C23 | sing | 1.35Å | 1.48Å | |
| C23 | C22 | sing | 1.51Å | 1.54Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C14 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| F24 | C13 | sing | 1.35Å | 1.37Å | |
| C13 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C08 | sing | 1.42Å | 1.54Å | |
| C02 | N01 | sing | 1.36Å | 1.47Å | |
| C16 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C45 | C46 | sing | 1.51Å | 1.53Å | |
| C45 | C44 | sing | 1.53Å | 1.54Å | |
| C15 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C35 | C36 | sing | 1.53Å | 1.55Å | |
| O47 | C46 | doub | 1.21Å | 1.26Å | |
| C36 | C37 | sing | 1.51Å | 1.55Å | |
| C33 | C32 | sing | 1.51Å | 1.55Å | |
| C46 | O48 | sing | 1.34Å | 1.26Å | |
| O51 | C49 | doub | 1.21Å | 1.26Å | |
| C32 | C31 | sing | 1.53Å | 1.55Å | |
| C08 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | N07 | sing | 1.38Å | 1.34Å | Aromatic |
| N01 | C09 | sing | 1.38Å | 1.49Å | |
| C43 | C44 | sing | 1.53Å | 1.53Å | |
| C43 | C49 | sing | 1.51Å | 1.53Å | |
| C43 | N39 | sing | 1.46Å | 1.47Å | |
| C31 | C30 | sing | 1.53Å | 1.54Å | |
| C49 | O50 | sing | 1.34Å | 1.26Å | |
| C29 | N07 | sing | 1.46Å | 1.46Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C09 | C05 | sing | 1.40Å | 1.41Å | Aromatic |
| C37 | N39 | sing | 1.35Å | 1.47Å | |
| C37 | O38 | doub | 1.21Å | 1.19Å | |
| N07 | C06 | sing | 1.36Å | 1.33Å | Aromatic |
| C05 | C06 | doub | 1.35Å | 1.39Å | Aromatic |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| N19 | H6 | sing | 0.97Å | 1.00Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C29 | H10 | sing | 1.09Å | 1.10Å | |
| C29 | H11 | sing | 1.09Å | 1.10Å | |
| C30 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C31 | H14 | sing | 1.09Å | 1.10Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| C32 | H16 | sing | 1.09Å | 1.10Å | |
| C32 | H17 | sing | 1.09Å | 1.10Å | |
| C34 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C35 | H21 | sing | 1.09Å | 1.10Å | |
| C35 | H22 | sing | 1.09Å | 1.10Å | |
| C36 | H23 | sing | 1.09Å | 1.10Å | |
| C36 | H24 | sing | 1.09Å | 1.10Å | |
| C43 | H25 | sing | 1.09Å | 1.10Å | |
| C44 | H26 | sing | 1.09Å | 1.10Å | |
| C44 | H27 | sing | 1.09Å | 1.10Å | |
| C45 | H28 | sing | 1.09Å | 1.10Å | |
| C45 | H29 | sing | 1.09Å | 1.10Å | |
| N01 | H30 | sing | 0.97Å | 1.00Å | |
| N11 | H31 | sing | 0.97Å | 1.00Å | |
| N11 | H32 | sing | 0.97Å | 1.00Å | |
| N25 | H33 | sing | 0.97Å | 1.00Å | |
| N39 | H34 | sing | 0.97Å | 1.00Å | |
| O27 | H35 | sing | 0.97Å | 0.95Å | |
| O41 | H36 | sing | 0.97Å | 0.95Å | |
| O48 | H37 | sing | 0.97Å | 0.95Å | |
| O50 | H38 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O28 | C26 | C20 | 119.9° | 120.0° |
| O28 | C26 | O27 | 120.2° | 120.0° |
| O42 | C40 | O41 | 120.0° | 120.0° |
| O42 | C40 | C34 | 120.1° | 120.0° |
| O18 | C17 | N19 | 119.9° | 120.0° |
| O18 | C17 | C12 | 120.1° | 120.0° |
| O41 | C40 | C34 | 119.9° | 120.0° |
| C40 | O41 | H36 | 109.5° | 117.0° |
| C40 | C34 | N25 | 108.8° | 109.5° |
| C40 | C34 | C35 | 112.3° | 109.5° |
| C40 | C34 | H18 | 108.6° | 109.5° |
| C20 | C26 | O27 | 119.9° | 120.0° |
| C26 | C20 | N19 | 109.7° | 109.5° |
| C26 | C20 | C21 | 112.0° | 109.5° |
| C26 | C20 | H7 | 108.7° | 109.5° |
| C26 | O27 | H35 | 109.5° | 117.0° |
| N19 | C17 | C12 | 120.0° | 120.0° |
| C17 | N19 | C20 | 119.3° | 120.1° |
| C17 | N19 | H6 | 120.3° | 120.0° |
| C17 | C12 | C14 | 121.1° | 120.1° |
| C17 | C12 | C13 | 119.0° | 120.2° |
| N19 | C20 | C21 | 108.8° | 109.5° |
| C20 | N19 | H6 | 120.4° | 119.9° |
| N19 | C20 | H7 | 109.3° | 109.4° |
| C20 | C21 | C22 | 112.0° | 109.5° |
| C21 | C20 | H7 | 108.3° | 109.5° |
| C20 | C21 | H8 | 108.8° | 109.5° |
| C20 | C21 | H9 | 108.9° | 109.4° |
| N25 | C34 | C35 | 109.5° | 109.5° |
| C34 | N25 | C23 | 120.3° | 120.0° |
| N25 | C34 | H18 | 109.2° | 109.4° |
| C34 | N25 | H33 | 119.9° | 120.0° |
| C34 | C35 | C36 | 113.0° | 109.5° |
| C35 | C34 | H18 | 108.3° | 109.5° |
| C34 | C35 | H21 | 108.6° | 109.4° |
| C34 | C35 | H22 | 108.6° | 109.4° |
| C04 | N03 | C02 | 119.9° | 121.6° |
| N03 | C04 | O10 | 119.3° | 120.3° |
| N03 | C04 | C08 | 119.9° | 119.4° |
| N03 | C02 | N11 | 119.5° | 119.1° |
| N03 | C02 | N01 | 120.1° | 121.8° |
| O10 | C04 | C08 | 120.8° | 120.3° |
| O24 | C23 | N25 | 120.3° | 120.0° |
| O24 | C23 | C22 | 120.2° | 120.0° |
| N11 | C02 | N01 | 120.3° | 119.1° |
| C02 | N11 | H31 | 120.0° | 120.0° |
| C02 | N11 | H32 | 120.0° | 120.0° |
| C14 | C12 | C13 | 120.0° | 119.7° |
| C12 | C14 | C16 | 120.1° | 119.9° |
| C12 | C14 | H3 | 119.9° | 120.1° |
| C12 | C13 | F24 | 119.8° | 120.1° |
| C12 | C13 | C15 | 120.0° | 119.8° |
| N25 | C23 | C22 | 119.5° | 120.0° |
| C23 | N25 | H33 | 119.9° | 120.0° |
| C23 | C22 | C21 | 112.4° | 109.4° |
| C23 | C22 | H19 | 108.7° | 109.5° |
| C23 | C22 | H20 | 108.7° | 109.5° |
| C22 | C21 | H8 | 108.8° | 109.5° |
| C22 | C21 | H9 | 108.8° | 109.5° |
| C21 | C22 | H19 | 108.7° | 109.4° |
| C21 | C22 | H20 | 108.7° | 109.4° |
| C14 | C16 | C33 | 119.9° | 120.2° |
| C16 | C14 | H3 | 120.0° | 120.0° |
| C14 | C16 | H5 | 120.1° | 119.9° |
| F24 | C13 | C15 | 120.3° | 120.1° |
| C13 | C15 | C33 | 120.3° | 120.1° |
| C13 | C15 | H4 | 119.8° | 120.0° |
| C04 | C08 | C09 | 119.9° | 118.6° |
| C04 | C08 | N07 | 131.9° | 134.0° |
| C02 | N01 | C09 | 120.0° | 119.8° |
| C02 | N01 | H30 | 120.0° | 120.1° |
| C16 | C33 | C15 | 119.7° | 120.3° |
| C16 | C33 | C32 | 121.6° | 119.8° |
| C33 | C16 | H5 | 120.1° | 119.9° |
| C46 | C45 | C44 | 112.7° | 109.5° |
| C45 | C46 | O47 | 119.8° | 120.0° |
| C45 | C46 | O48 | 120.3° | 120.0° |
| C46 | C45 | H28 | 108.7° | 109.5° |
| C46 | C45 | H29 | 108.6° | 109.4° |
| C45 | C44 | C43 | 112.5° | 109.4° |
| C45 | C44 | H26 | 108.7° | 109.5° |
| C45 | C44 | H27 | 108.7° | 109.4° |
| C44 | C45 | H28 | 108.7° | 109.5° |
| C44 | C45 | H29 | 108.6° | 109.4° |
| C15 | C33 | C32 | 118.7° | 119.9° |
| C33 | C15 | H4 | 119.8° | 119.9° |
| C35 | C36 | C37 | 111.7° | 109.5° |
| C36 | C35 | H21 | 108.6° | 109.5° |
| C36 | C35 | H22 | 108.6° | 109.5° |
| C35 | C36 | H23 | 108.9° | 109.5° |
| C35 | C36 | H24 | 108.9° | 109.5° |
| O47 | C46 | O48 | 119.9° | 120.0° |
| C36 | C37 | N39 | 120.8° | 120.0° |
| C36 | C37 | O38 | 119.6° | 120.0° |
| C37 | C36 | H23 | 108.9° | 109.4° |
| C37 | C36 | H24 | 108.9° | 109.5° |
| C33 | C32 | C31 | 115.8° | 109.5° |
| C33 | C32 | H16 | 107.9° | 109.5° |
| C33 | C32 | H17 | 107.9° | 109.5° |
| C46 | O48 | H37 | 109.5° | 117.0° |
| O51 | C49 | C43 | 120.2° | 120.0° |
| O51 | C49 | O50 | 120.0° | 120.0° |
| C32 | C31 | C30 | 110.7° | 109.5° |
| C32 | C31 | H14 | 109.2° | 109.4° |
| C32 | C31 | H15 | 109.2° | 109.5° |
| C31 | C32 | H16 | 107.9° | 109.5° |
| C31 | C32 | H17 | 107.9° | 109.5° |
| C09 | C08 | N07 | 108.2° | 107.4° |
| C08 | C09 | N01 | 120.2° | 118.9° |
| C08 | C09 | C05 | 107.1° | 106.9° |
| C08 | N07 | C29 | 125.4° | 125.7° |
| C08 | N07 | C06 | 110.0° | 108.6° |
| N01 | C09 | C05 | 132.8° | 134.2° |
| C09 | N01 | H30 | 120.0° | 120.1° |
| C44 | C43 | C49 | 111.6° | 109.5° |
| C44 | C43 | N39 | 109.7° | 109.5° |
| C44 | C43 | H25 | 108.5° | 109.4° |
| C43 | C44 | H26 | 108.7° | 109.5° |
| C43 | C44 | H27 | 108.7° | 109.4° |
| C49 | C43 | N39 | 109.2° | 109.5° |
| C43 | C49 | O50 | 119.8° | 120.1° |
| C49 | C43 | H25 | 108.5° | 109.4° |
| C43 | N39 | C37 | 121.1° | 120.0° |
| N39 | C43 | H25 | 109.2° | 109.5° |
| C43 | N39 | H34 | 119.4° | 120.0° |
| C31 | C30 | C29 | 114.2° | 109.5° |
| C31 | C30 | H12 | 108.3° | 109.5° |
| C31 | C30 | H13 | 108.3° | 109.5° |
| C30 | C31 | H14 | 109.1° | 109.5° |
| C30 | C31 | H15 | 109.2° | 109.5° |
| C49 | O50 | H38 | 109.5° | 117.0° |
| N07 | C29 | C30 | 110.0° | 109.4° |
| C29 | N07 | C06 | 124.7° | 125.7° |
| N07 | C29 | H10 | 109.3° | 109.5° |
| N07 | C29 | H11 | 109.3° | 109.5° |
| C30 | C29 | H10 | 109.3° | 109.5° |
| C30 | C29 | H11 | 109.3° | 109.5° |
| C29 | C30 | H12 | 108.3° | 109.5° |
| C29 | C30 | H13 | 108.2° | 109.5° |
| C09 | C05 | C06 | 105.3° | 107.8° |
| C09 | C05 | H1 | 127.4° | 126.1° |
| N39 | C37 | O38 | 119.6° | 120.0° |
| C37 | N39 | H34 | 119.4° | 120.0° |
| N07 | C06 | C05 | 109.5° | 109.2° |
| N07 | C06 | H2 | 125.3° | 125.4° |
| C06 | C05 | H1 | 127.4° | 126.1° |
| C05 | C06 | H2 | 125.3° | 125.4° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H10 | C29 | H11 | 109.5° | 109.5° |
| H12 | C30 | H13 | 109.5° | 109.5° |
| H14 | C31 | H15 | 109.5° | 109.5° |
| H16 | C32 | H17 | 109.4° | 109.5° |
| H19 | C22 | H20 | 109.5° | 109.5° |
| H21 | C35 | H22 | 109.5° | 109.5° |
| H23 | C36 | H24 | 109.5° | 109.5° |
| H26 | C44 | H27 | 109.5° | 109.5° |
| H28 | C45 | H29 | 109.5° | 109.5° |
| H31 | N11 | H32 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O28 | C26 | C20 | O27 | 179.8° | 179.9° |
| O28 | C26 | C20 | N19 | 136.6° | 0.0° |
| O28 | C26 | C20 | C21 | 102.5° | 120.1° |
| O28 | C26 | C20 | H7 | 17.1° | 119.9° |
| O28 | C26 | O27 | H35 | 0.0° | 0.1° |
| O42 | C40 | O41 | C34 | 179.8° | 179.9° |
| O42 | C40 | C34 | N25 | 163.5° | 0.1° |
| O42 | C40 | C34 | C35 | 75.1° | 120.0° |
| O42 | C40 | C34 | H18 | 44.7° | 120.0° |
| O42 | C40 | O41 | H36 | 0.0° | 0.1° |
| O18 | C17 | N19 | C12 | 179.5° | 179.9° |
| O18 | C17 | N19 | C20 | 0.1° | 0.0° |
| O18 | C17 | C12 | C14 | 110.0° | 180.0° |
| O18 | C17 | C12 | C13 | 70.5° | 0.5° |
| O18 | C17 | N19 | H6 | 179.9° | 180.0° |
| O41 | C40 | C34 | N25 | 16.3° | 180.0° |
| O41 | C40 | C34 | C35 | 105.1° | 60.0° |
| O41 | C40 | C34 | H18 | 135.1° | 60.1° |
| C40 | C34 | N25 | C35 | 123.0° | 120.1° |
| C40 | C34 | N25 | H18 | 118.4° | 120.0° |
| C40 | C34 | C35 | H18 | 119.9° | 120.0° |
| C40 | C34 | N25 | C23 | 137.1° | 85.0° |
| C40 | C34 | C35 | C36 | 113.1° | 175.0° |
| C40 | C34 | C35 | H21 | 126.3° | 65.0° |
| C40 | C34 | C35 | H22 | 7.4° | 55.0° |
| C40 | C34 | N25 | H33 | 42.9° | 95.1° |
| C34 | C40 | O41 | H36 | 179.7° | 180.0° |
| C26 | C20 | N19 | C17 | 115.6° | 85.0° |
| C26 | C20 | N19 | C21 | 122.9° | 120.0° |
| C26 | C20 | N19 | H7 | 119.1° | 120.0° |
| C26 | C20 | C21 | H7 | 119.9° | 120.0° |
| C26 | C20 | C21 | C22 | 179.6° | 175.0° |
| C26 | C20 | N19 | H6 | 64.4° | 95.0° |
| C26 | C20 | C21 | H8 | 59.2° | 55.0° |
| C26 | C20 | C21 | H9 | 60.1° | 65.0° |
| C20 | C26 | O27 | H35 | 179.8° | 180.0° |
| O27 | C26 | C20 | N19 | 43.6° | 179.9° |
| O27 | C26 | C20 | C21 | 77.3° | 60.1° |
| O27 | C26 | C20 | H7 | 163.0° | 60.0° |
| C17 | N19 | C20 | H6 | 180.0° | 180.0° |
| C17 | N19 | C20 | C21 | 121.5° | 155.0° |
| N19 | C17 | C12 | C14 | 70.5° | 0.1° |
| N19 | C17 | C12 | C13 | 108.9° | 179.6° |
| C17 | N19 | C20 | H7 | 3.5° | 35.0° |
| C12 | C17 | N19 | C20 | 179.6° | 180.0° |
| C17 | C12 | C14 | C13 | 179.5° | 179.5° |
| C17 | C12 | C14 | C16 | 180.0° | 179.7° |
| C17 | C12 | C13 | F24 | 0.2° | 0.5° |
| C17 | C12 | C13 | C15 | 179.8° | 179.7° |
| C17 | C12 | C14 | H3 | 0.1° | 0.4° |
| C12 | C17 | N19 | H6 | 0.4° | 0.1° |
| N19 | C20 | C21 | H7 | 118.7° | 120.0° |
| N19 | C20 | C21 | C22 | 59.0° | 65.0° |
| N19 | C20 | C21 | H8 | 179.3° | 175.0° |
| N19 | C20 | C21 | H9 | 61.4° | 55.0° |
| C20 | C21 | C22 | C23 | 129.7° | 180.0° |
| C20 | C21 | C22 | H8 | 120.3° | 120.0° |
| C20 | C21 | C22 | H9 | 120.4° | 120.0° |
| C21 | C20 | N19 | H6 | 58.5° | 25.0° |
| C20 | C21 | H8 | H9 | 118.9° | 120.0° |
| C20 | C21 | C22 | H19 | 9.2° | 60.0° |
| C20 | C21 | C22 | H20 | 109.9° | 60.0° |
| N25 | C34 | C35 | H18 | 119.1° | 119.9° |
| C34 | N25 | C23 | O24 | 0.1° | 0.0° |
| C34 | N25 | C23 | H33 | 180.0° | 179.9° |
| C34 | N25 | C23 | C22 | 179.9° | 180.0° |
| N25 | C34 | C35 | C36 | 125.9° | 65.0° |
| N25 | C34 | C35 | H21 | 5.3° | 55.0° |
| N25 | C34 | C35 | H22 | 113.6° | 175.0° |
| C35 | C34 | N25 | C23 | 99.9° | 154.9° |
| C34 | C35 | C36 | H21 | 120.5° | 119.9° |
| C34 | C35 | C36 | H22 | 120.5° | 120.0° |
| C34 | C35 | C36 | C37 | 153.7° | 180.0° |
| C34 | C35 | H21 | H22 | 118.4° | 120.0° |
| C34 | C35 | C36 | H23 | 86.0° | 60.1° |
| C34 | C35 | C36 | H24 | 33.4° | 60.0° |
| C35 | C34 | N25 | H33 | 80.1° | 25.0° |
| N03 | C04 | O10 | C08 | 180.0° | 179.9° |
| C04 | N03 | C02 | N11 | 179.9° | 179.7° |
| C04 | N03 | C02 | N01 | 0.1° | 0.0° |
| N03 | C04 | C08 | C09 | 0.0° | 0.0° |
| N03 | C04 | C08 | N07 | 180.0° | 180.0° |
| C02 | N03 | C04 | O10 | 179.9° | 180.0° |
| N03 | C02 | N11 | N01 | 179.8° | 179.7° |
| C02 | N03 | C04 | C08 | 0.0° | 0.0° |
| N03 | C02 | N01 | C09 | 0.1° | 0.0° |
| N03 | C02 | N01 | H30 | 179.9° | 179.9° |
| N03 | C02 | N11 | H31 | 0.0° | 179.8° |
| N03 | C02 | N11 | H32 | 180.0° | 0.2° |
| O10 | C04 | C08 | C09 | 180.0° | 180.0° |
| O10 | C04 | C08 | N07 | 0.0° | 0.1° |
| O24 | C23 | N25 | C22 | 180.0° | 179.9° |
| O24 | C23 | C22 | C21 | 9.7° | 0.0° |
| O24 | C23 | C22 | H19 | 130.2° | 120.0° |
| O24 | C23 | C22 | H20 | 110.7° | 120.0° |
| O24 | C23 | N25 | H33 | 179.9° | 180.0° |
| N11 | C02 | N01 | C09 | 179.9° | 179.7° |
| N11 | C02 | N01 | H30 | 0.1° | 0.3° |
| C02 | N11 | H31 | H32 | 180.0° | 180.0° |
| C12 | C14 | C16 | H3 | 180.0° | 179.9° |
| C14 | C12 | C13 | F24 | 179.7° | 180.0° |
| C14 | C12 | C13 | C15 | 0.3° | 0.1° |
| C12 | C14 | C16 | C33 | 0.6° | 0.1° |
| C12 | C14 | C16 | H5 | 179.4° | 179.9° |
| C13 | C12 | C14 | C16 | 0.5° | 0.2° |
| C12 | C13 | F24 | C15 | 180.0° | 179.8° |
| C12 | C13 | C15 | C33 | 0.2° | 0.1° |
| C13 | C12 | C14 | H3 | 179.5° | 179.9° |
| C12 | C13 | C15 | H4 | 179.8° | 180.0° |
| N25 | C23 | C22 | C21 | 170.3° | 180.0° |
| C23 | N25 | C34 | H18 | 18.6° | 35.0° |
| N25 | C23 | C22 | H19 | 49.9° | 60.1° |
| N25 | C23 | C22 | H20 | 69.3° | 60.0° |
| C23 | C22 | C21 | H19 | 120.4° | 120.0° |
| C23 | C22 | C21 | H20 | 120.4° | 120.0° |
| C23 | C22 | C21 | H8 | 9.3° | 60.0° |
| C23 | C22 | C21 | H9 | 110.0° | 60.0° |
| C23 | C22 | H19 | H20 | 118.6° | 120.1° |
| C22 | C23 | N25 | H33 | 0.1° | 0.1° |
| C22 | C21 | C20 | H7 | 59.7° | 55.0° |
| C22 | C21 | H8 | H9 | 118.9° | 120.0° |
| C21 | C22 | H19 | H20 | 118.7° | 119.9° |
| C14 | C16 | C33 | H5 | 180.0° | 179.9° |
| C14 | C16 | C33 | C15 | 0.5° | 0.0° |
| C14 | C16 | C33 | C32 | 179.9° | 180.0° |
| F24 | C13 | C15 | C33 | 179.8° | 179.9° |
| F24 | C13 | C15 | H4 | 0.1° | 0.2° |
| C13 | C15 | C33 | C16 | 0.3° | 0.0° |
| C13 | C15 | C33 | H4 | 180.0° | 179.9° |
| C13 | C15 | C33 | C32 | 179.9° | 180.0° |
| C04 | C08 | C09 | N07 | 180.0° | 180.0° |
| C04 | C08 | C09 | N01 | 0.0° | 0.0° |
| C04 | C08 | N07 | C29 | 0.3° | 0.0° |
| C04 | C08 | C09 | C05 | 180.0° | 180.0° |
| C04 | C08 | N07 | C06 | 179.9° | 179.9° |
| C02 | N01 | C09 | C08 | 0.0° | 0.0° |
| C02 | N01 | C09 | H30 | 180.0° | 179.9° |
| C02 | N01 | C09 | C05 | 180.0° | 180.0° |
| N01 | C02 | N11 | H31 | 179.8° | 0.1° |
| N01 | C02 | N11 | H32 | 0.2° | 180.0° |
| C16 | C33 | C15 | C32 | 179.6° | 180.0° |
| C16 | C33 | C32 | C31 | 4.7° | 90.0° |
| C33 | C16 | C14 | H3 | 179.5° | 180.0° |
| C16 | C33 | C15 | H4 | 179.8° | 180.0° |
| C16 | C33 | C32 | H16 | 116.2° | 150.0° |
| C16 | C33 | C32 | H17 | 125.7° | 30.0° |
| C46 | C45 | C44 | H28 | 120.5° | 120.0° |
| C46 | C45 | C44 | H29 | 120.5° | 119.9° |
| C45 | C46 | O47 | O48 | 180.0° | 179.9° |
| C46 | C45 | C44 | C43 | 147.5° | 180.0° |
| C46 | C45 | C44 | H26 | 92.1° | 60.0° |
| C46 | C45 | C44 | H27 | 27.0° | 60.1° |
| C46 | C45 | H28 | H29 | 118.5° | 120.0° |
| C45 | C46 | O48 | H37 | 179.9° | 180.0° |
| C44 | C45 | C46 | O47 | 121.1° | 0.1° |
| C44 | C45 | C46 | O48 | 58.9° | 180.0° |
| C45 | C44 | C43 | H26 | 120.4° | 120.1° |
| C45 | C44 | C43 | H27 | 120.5° | 119.9° |
| C45 | C44 | C43 | C49 | 71.7° | 175.0° |
| C45 | C44 | C43 | N39 | 167.1° | 64.9° |
| C45 | C44 | C43 | H25 | 47.8° | 55.1° |
| C45 | C44 | H26 | H27 | 118.6° | 120.0° |
| C44 | C45 | H28 | H29 | 118.5° | 120.0° |
| C15 | C33 | C32 | C31 | 175.6° | 90.0° |
| C15 | C33 | C16 | H5 | 179.5° | 180.0° |
| C15 | C33 | C32 | H16 | 63.4° | 30.0° |
| C15 | C33 | C32 | H17 | 54.7° | 150.0° |
| C35 | C36 | C37 | H23 | 120.3° | 119.9° |
| C35 | C36 | C37 | H24 | 120.3° | 120.1° |
| C35 | C36 | C37 | N39 | 169.3° | 180.0° |
| C35 | C36 | C37 | O38 | 10.7° | 0.1° |
| C36 | C35 | C34 | H18 | 6.8° | 55.0° |
| C36 | C35 | H21 | H22 | 118.4° | 120.1° |
| C35 | C36 | H23 | H24 | 119.0° | 120.1° |
| O47 | C46 | C45 | H28 | 0.6° | 120.0° |
| O47 | C46 | C45 | H29 | 118.5° | 120.0° |
| O47 | C46 | O48 | H37 | 0.0° | 0.1° |
| C36 | C37 | N39 | C43 | 0.0° | 180.0° |
| C36 | C37 | N39 | O38 | 179.9° | 179.9° |
| C37 | C36 | C35 | H21 | 33.2° | 60.1° |
| C37 | C36 | C35 | H22 | 85.8° | 59.9° |
| C37 | C36 | H23 | H24 | 119.0° | 120.0° |
| C36 | C37 | N39 | H34 | 180.0° | 0.1° |
| C33 | C32 | C31 | H16 | 120.9° | 120.0° |
| C33 | C32 | C31 | H17 | 121.0° | 120.0° |
| C33 | C32 | C31 | C30 | 176.7° | 180.0° |
| C32 | C33 | C15 | H4 | 0.1° | 0.0° |
| C32 | C33 | C16 | H5 | 0.1° | 0.0° |
| C33 | C32 | C31 | H14 | 63.1° | 60.0° |
| C33 | C32 | C31 | H15 | 56.5° | 60.0° |
| C33 | C32 | H16 | H17 | 117.1° | 120.0° |
| O48 | C46 | C45 | H28 | 179.4° | 60.0° |
| O48 | C46 | C45 | H29 | 61.6° | 60.1° |
| O51 | C49 | C43 | C44 | 140.5° | 120.0° |
| O51 | C49 | C43 | O50 | 179.9° | 180.0° |
| O51 | C49 | C43 | N39 | 98.0° | 0.0° |
| O51 | C49 | C43 | H25 | 21.1° | 120.1° |
| O51 | C49 | O50 | H38 | 0.0° | 0.0° |
| C32 | C31 | C30 | H14 | 120.2° | 120.0° |
| C32 | C31 | C30 | H15 | 120.2° | 120.0° |
| C32 | C31 | C30 | C29 | 143.7° | 180.0° |
| C32 | C31 | C30 | H12 | 23.0° | 60.0° |
| C32 | C31 | C30 | H13 | 95.6° | 60.0° |
| C32 | C31 | H14 | H15 | 119.5° | 120.0° |
| C31 | C32 | H16 | H17 | 117.1° | 120.0° |
| C08 | C09 | N01 | C05 | 180.0° | 179.9° |
| C09 | C08 | N07 | C29 | 179.7° | 180.0° |
| C09 | C08 | N07 | C06 | 0.1° | 0.0° |
| C08 | C09 | C05 | C06 | 0.0° | 0.0° |
| C08 | C09 | C05 | H1 | 180.0° | 180.0° |
| C08 | C09 | N01 | H30 | 180.0° | 179.9° |
| N07 | C08 | C09 | N01 | 180.0° | 180.0° |
| C08 | N07 | C29 | C06 | 179.6° | 180.0° |
| C08 | N07 | C29 | C30 | 116.5° | 85.0° |
| N07 | C08 | C09 | C05 | 0.0° | 0.0° |
| C08 | N07 | C06 | C05 | 0.1° | 0.0° |
| C08 | N07 | C06 | H2 | 179.9° | 180.0° |
| C08 | N07 | C29 | H10 | 123.5° | 35.0° |
| C08 | N07 | C29 | H11 | 3.6° | 155.0° |
| N01 | C09 | C05 | C06 | 180.0° | 179.9° |
| N01 | C09 | C05 | H1 | 0.0° | 0.1° |
| C44 | C43 | C49 | N39 | 121.5° | 120.1° |
| C44 | C43 | C49 | H25 | 119.5° | 119.9° |
| C44 | C43 | N39 | H25 | 118.8° | 119.9° |
| C44 | C43 | C49 | O50 | 39.5° | 60.0° |
| C44 | C43 | N39 | C37 | 122.5° | 155.0° |
| C43 | C44 | H26 | H27 | 118.6° | 120.0° |
| C43 | C44 | C45 | H28 | 27.0° | 59.9° |
| C43 | C44 | C45 | H29 | 92.1° | 60.1° |
| C44 | C43 | N39 | H34 | 57.5° | 25.1° |
| C49 | C43 | N39 | H25 | 118.6° | 120.0° |
| C49 | C43 | N39 | C37 | 114.9° | 84.9° |
| C49 | C43 | C44 | H26 | 167.8° | 54.9° |
| C49 | C43 | C44 | H27 | 48.7° | 65.1° |
| C49 | C43 | N39 | H34 | 65.1° | 95.0° |
| C43 | C49 | O50 | H38 | 179.9° | 180.0° |
| N39 | C43 | C49 | O50 | 82.0° | 180.0° |
| C43 | N39 | C37 | H34 | 180.0° | 179.9° |
| C43 | N39 | C37 | O38 | 180.0° | 0.1° |
| N39 | C43 | C44 | H26 | 46.6° | 175.0° |
| N39 | C43 | C44 | H27 | 72.5° | 55.0° |
| C31 | C30 | C29 | N07 | 61.0° | 180.0° |
| C31 | C30 | C29 | H12 | 120.7° | 120.0° |
| C31 | C30 | C29 | H13 | 120.7° | 120.0° |
| C31 | C30 | C29 | H10 | 178.9° | 60.0° |
| C31 | C30 | C29 | H11 | 59.1° | 60.0° |
| C31 | C30 | H12 | H13 | 117.9° | 120.0° |
| C30 | C31 | H14 | H15 | 119.4° | 120.0° |
| C30 | C31 | C32 | H16 | 55.8° | 60.0° |
| C30 | C31 | C32 | H17 | 62.3° | 60.0° |
| O50 | C49 | C43 | H25 | 159.0° | 59.9° |
| N07 | C29 | C30 | H10 | 120.1° | 120.0° |
| N07 | C29 | C30 | H11 | 120.1° | 120.0° |
| C29 | N07 | C06 | C05 | 179.7° | 180.0° |
| C29 | N07 | C06 | H2 | 0.3° | 0.1° |
| N07 | C29 | H10 | H11 | 119.8° | 120.0° |
| N07 | C29 | C30 | H12 | 178.3° | 60.0° |
| N07 | C29 | C30 | H13 | 59.7° | 60.0° |
| C30 | C29 | N07 | C06 | 63.1° | 95.0° |
| C30 | C29 | H10 | H11 | 119.7° | 120.0° |
| C29 | C30 | H12 | H13 | 117.8° | 120.0° |
| C29 | C30 | C31 | H14 | 96.1° | 60.0° |
| C29 | C30 | C31 | H15 | 23.5° | 60.0° |
| C09 | C05 | C06 | N07 | 0.1° | 0.0° |
| C09 | C05 | C06 | H1 | 180.0° | 180.0° |
| C09 | C05 | C06 | H2 | 179.9° | 179.9° |
| C05 | C09 | N01 | H30 | 0.1° | 0.1° |
| N39 | C37 | C36 | H23 | 70.4° | 60.1° |
| N39 | C37 | C36 | H24 | 49.0° | 59.9° |
| C37 | N39 | C43 | H25 | 3.7° | 35.1° |
| O38 | C37 | C36 | H23 | 109.6° | 120.0° |
| O38 | C37 | C36 | H24 | 131.0° | 120.0° |
| O38 | C37 | N39 | H34 | 0.0° | 180.0° |
| N07 | C06 | C05 | H2 | 180.0° | 179.9° |
| N07 | C06 | C05 | H1 | 179.9° | 179.9° |
| C06 | N07 | C29 | H10 | 57.0° | 145.0° |
| C06 | N07 | C29 | H11 | 176.8° | 25.0° |
| H1 | C05 | C06 | H2 | 0.1° | 0.0° |
| H3 | C14 | C16 | H5 | 0.5° | 0.0° |
| H6 | N19 | C20 | H7 | 176.5° | 145.0° |
| H7 | C20 | C21 | H8 | 60.6° | 65.0° |
| H7 | C20 | C21 | H9 | 179.9° | 175.0° |
| H8 | C21 | C22 | H19 | 111.1° | 180.0° |
| H8 | C21 | C22 | H20 | 129.7° | 60.0° |
| H9 | C21 | C22 | H19 | 129.6° | 60.0° |
| H9 | C21 | C22 | H20 | 10.5° | 179.9° |
| H10 | C29 | C30 | H12 | 58.2° | 60.0° |
| H10 | C29 | C30 | H13 | 60.3° | 180.0° |
| H11 | C29 | C30 | H12 | 61.6° | 180.0° |
| H11 | C29 | C30 | H13 | 179.8° | 60.0° |
| H12 | C30 | C31 | H14 | 143.2° | 180.0° |
| H12 | C30 | C31 | H15 | 97.2° | 60.0° |
| H13 | C30 | C31 | H14 | 24.6° | 60.0° |
| H13 | C30 | C31 | H15 | 144.2° | 180.0° |
| H14 | C31 | C32 | H16 | 175.9° | 180.0° |
| H14 | C31 | C32 | H17 | 57.8° | 60.0° |
| H15 | C31 | C32 | H16 | 64.4° | 60.0° |
| H15 | C31 | C32 | H17 | 177.5° | NaN° |
| H18 | C34 | C35 | H21 | 113.8° | 174.9° |
| H18 | C34 | C35 | H22 | 127.3° | 65.1° |
| H18 | C34 | N25 | H33 | 161.4° | 145.0° |
| H21 | C35 | C36 | H23 | 153.5° | 180.0° |
| H21 | C35 | C36 | H24 | 87.1° | 59.9° |
| H22 | C35 | C36 | H23 | 34.6° | 60.0° |
| H22 | C35 | C36 | H24 | 153.9° | 180.0° |
| H25 | C43 | C44 | H26 | 72.7° | 65.0° |
| H25 | C43 | C44 | H27 | 168.2° | 175.0° |
| H25 | C43 | N39 | H34 | 176.3° | 145.0° |
| H26 | C44 | C45 | H28 | 147.4° | 180.0° |
| H26 | C44 | C45 | H29 | 28.3° | 60.0° |
| H27 | C44 | C45 | H28 | 93.5° | 60.0° |
| H27 | C44 | C45 | H29 | 147.5° | 180.0° |
