EIJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O56 | C55 | sing | 1.43Å | 1.40Å | |
| O54 | C53 | sing | 1.43Å | 1.41Å | |
| C53 | C55 | sing | 1.53Å | 1.52Å | |
| C53 | C51 | sing | 1.53Å | 1.53Å | |
| O52 | C51 | sing | 1.43Å | 1.41Å | |
| C55 | C46 | sing | 1.53Å | 1.52Å | |
| C51 | C49 | sing | 1.53Å | 1.54Å | |
| O43 | P42 | doub | 1.48Å | 1.51Å | |
| O45 | C46 | sing | 1.43Å | 1.39Å | |
| O45 | P42 | sing | 1.61Å | 1.64Å | |
| C46 | C47 | sing | 1.53Å | 1.53Å | |
| O44 | P42 | sing | 1.61Å | 1.51Å | |
| P42 | O41 | sing | 1.61Å | 1.65Å | |
| C49 | C47 | sing | 1.53Å | 1.54Å | |
| C49 | O50 | sing | 1.43Å | 1.41Å | |
| C47 | O48 | sing | 1.43Å | 1.40Å | |
| O41 | C40 | sing | 1.43Å | 1.40Å | |
| C40 | C20 | sing | 1.53Å | 1.54Å | |
| O24 | C23 | doub | 1.21Å | 1.18Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C21 | O22 | sing | 1.45Å | 1.40Å | |
| C20 | O19 | sing | 1.45Å | 1.43Å | |
| C23 | O22 | sing | 1.34Å | 1.41Å | |
| C23 | C25 | sing | 1.51Å | 1.54Å | |
| O19 | C17 | sing | 1.34Å | 1.43Å | |
| O18 | C17 | doub | 1.21Å | 1.18Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.51Å | 1.57Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.55Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.56Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.51Å | 1.55Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | doub | 1.31Å | 1.55Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.51Å | 1.55Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.55Å | |
| C33 | C34 | sing | 1.53Å | 1.51Å | |
| C34 | C35 | sing | 1.53Å | 1.51Å | |
| C10 | C09 | doub | 1.31Å | 1.55Å | |
| C35 | C36 | sing | 1.53Å | 1.51Å | |
| C36 | C37 | sing | 1.53Å | 1.52Å | |
| C37 | C38 | sing | 1.53Å | 1.52Å | |
| C09 | C08 | sing | 1.51Å | 1.55Å | |
| C07 | C08 | sing | 1.51Å | 1.55Å | |
| C07 | C06 | doub | 1.31Å | 1.54Å | |
| C38 | C39 | sing | 1.53Å | 1.53Å | |
| C05 | C06 | sing | 1.51Å | 1.54Å | |
| C05 | C04 | sing | 1.51Å | 1.54Å | |
| C04 | C03 | doub | 1.31Å | 1.53Å | |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C21 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C25 | H3 | sing | 1.09Å | 1.10Å | |
| C25 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C04 | H12 | sing | 1.08Å | 1.08Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C05 | H15 | sing | 1.09Å | 1.10Å | |
| C06 | H16 | sing | 1.08Å | 1.08Å | |
| C07 | H18 | sing | 1.08Å | 1.08Å | |
| C08 | H20 | sing | 1.09Å | 1.10Å | |
| C08 | H21 | sing | 1.09Å | 1.10Å | |
| C09 | H22 | sing | 1.08Å | 1.08Å | |
| C10 | H24 | sing | 1.08Å | 1.08Å | |
| C11 | H26 | sing | 1.09Å | 1.10Å | |
| C11 | H27 | sing | 1.09Å | 1.10Å | |
| C12 | H28 | sing | 1.08Å | 1.08Å | |
| C13 | H30 | sing | 1.08Å | 1.08Å | |
| C14 | H32 | sing | 1.09Å | 1.10Å | |
| C14 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C15 | H35 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| C27 | H41 | sing | 1.09Å | 1.10Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å | |
| C28 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H44 | sing | 1.09Å | 1.10Å | |
| C29 | H45 | sing | 1.09Å | 1.10Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| C30 | H47 | sing | 1.09Å | 1.10Å | |
| C30 | H48 | sing | 1.09Å | 1.10Å | |
| C31 | H49 | sing | 1.09Å | 1.10Å | |
| C31 | H50 | sing | 1.09Å | 1.10Å | |
| C32 | H51 | sing | 1.09Å | 1.10Å | |
| C32 | H52 | sing | 1.09Å | 1.10Å | |
| C33 | H53 | sing | 1.09Å | 1.10Å | |
| C33 | H54 | sing | 1.09Å | 1.10Å | |
| C34 | H55 | sing | 1.09Å | 1.10Å | |
| C34 | H56 | sing | 1.09Å | 1.10Å | |
| C35 | H57 | sing | 1.09Å | 1.10Å | |
| C35 | H58 | sing | 1.09Å | 1.10Å | |
| C36 | H59 | sing | 1.09Å | 1.10Å | |
| C36 | H60 | sing | 1.09Å | 1.10Å | |
| C37 | H61 | sing | 1.09Å | 1.10Å | |
| C37 | H62 | sing | 1.09Å | 1.10Å | |
| C38 | H63 | sing | 1.09Å | 1.10Å | |
| C38 | H64 | sing | 1.09Å | 1.10Å | |
| C39 | H65 | sing | 1.09Å | 1.10Å | |
| C39 | H66 | sing | 1.09Å | 1.10Å | |
| C40 | H68 | sing | 1.09Å | 1.10Å | |
| C40 | H69 | sing | 1.09Å | 1.10Å | |
| C46 | H70 | sing | 1.09Å | 1.10Å | |
| C47 | H71 | sing | 1.09Å | 1.10Å | |
| C49 | H72 | sing | 1.09Å | 1.10Å | |
| C51 | H73 | sing | 1.09Å | 1.10Å | |
| C53 | H74 | sing | 1.09Å | 1.10Å | |
| C55 | H75 | sing | 1.09Å | 1.10Å | |
| O44 | H76 | sing | 0.97Å | 0.95Å | |
| O48 | H77 | sing | 0.97Å | 0.95Å | |
| O50 | H78 | sing | 0.97Å | 0.95Å | |
| O52 | H79 | sing | 0.97Å | 0.95Å | |
| O54 | H80 | sing | 0.97Å | 0.95Å | |
| O56 | H81 | sing | 0.97Å | 0.95Å | |
| C39 | C1 | sing | 1.53Å | 292.01Å | |
| C1 | C2 | sing | 1.53Å | 0.00Å | |
| C01 | C3 | sing | 1.53Å | 282.74Å | |
| C3 | C4 | sing | 1.53Å | 0.00Å | |
| C4 | C5 | sing | 1.53Å | 0.00Å | |
| C1 | H7 | sing | 1.09Å | 0.00Å | |
| C1 | H11 | sing | 1.09Å | 0.00Å | |
| C2 | H13 | sing | 1.09Å | 0.00Å | |
| C2 | H17 | sing | 1.09Å | 0.00Å | |
| C2 | H19 | sing | 1.09Å | 0.00Å | |
| C3 | H23 | sing | 1.09Å | 0.00Å | |
| C3 | H25 | sing | 1.09Å | 0.00Å | |
| C4 | H29 | sing | 1.09Å | 0.00Å | |
| C4 | H31 | sing | 1.09Å | 0.00Å | |
| C5 | H67 | sing | 1.09Å | 0.00Å | |
| C5 | H82 | sing | 1.09Å | 0.00Å | |
| C5 | H83 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O56 | C55 | C53 | 109.3° | 109.5° |
| O56 | C55 | C46 | 109.1° | 109.5° |
| O56 | C55 | H75 | 111.1° | 109.5° |
| C55 | O56 | H81 | 109.5° | 114.0° |
| O54 | C53 | C55 | 108.6° | 109.5° |
| O54 | C53 | C51 | 108.6° | 109.5° |
| O54 | C53 | H74 | 110.1° | 109.5° |
| C53 | O54 | H80 | 109.5° | 114.0° |
| C55 | C53 | C51 | 112.5° | 109.4° |
| C53 | C55 | C46 | 108.6° | 109.5° |
| C55 | C53 | H74 | 108.6° | 109.5° |
| C53 | C55 | H75 | 109.4° | 109.5° |
| C53 | C51 | O52 | 108.1° | 109.4° |
| C53 | C51 | C49 | 117.2° | 109.5° |
| C53 | C51 | H73 | 107.0° | 109.5° |
| C51 | C53 | H74 | 108.5° | 109.5° |
| O52 | C51 | C49 | 108.8° | 109.5° |
| O52 | C51 | H73 | 108.6° | 109.5° |
| C51 | O52 | H79 | 109.5° | 114.0° |
| C55 | C46 | O45 | 108.4° | 109.5° |
| C55 | C46 | C47 | 111.8° | 109.5° |
| C55 | C46 | H70 | 108.5° | 109.5° |
| C46 | C55 | H75 | 109.4° | 109.5° |
| C51 | C49 | C47 | 119.0° | 109.4° |
| C51 | C49 | O50 | 108.3° | 109.5° |
| C51 | C49 | H72 | 106.5° | 109.4° |
| C49 | C51 | H73 | 106.8° | 109.4° |
| O43 | P42 | O45 | 109.4° | 109.5° |
| O43 | P42 | O44 | 109.5° | 109.5° |
| O43 | P42 | O41 | 109.5° | 109.5° |
| C46 | O45 | P42 | 118.2° | 123.0° |
| O45 | C46 | C47 | 109.5° | 109.5° |
| O45 | C46 | H70 | 110.2° | 109.4° |
| O45 | P42 | O44 | 109.6° | 109.5° |
| O45 | P42 | O41 | 109.3° | 109.5° |
| C46 | C47 | C49 | 116.8° | 109.5° |
| C46 | C47 | O48 | 108.0° | 109.5° |
| C47 | C46 | H70 | 108.4° | 109.5° |
| C46 | C47 | H71 | 107.6° | 109.5° |
| O44 | P42 | O41 | 109.5° | 109.5° |
| P42 | O44 | H76 | 109.5° | 114.0° |
| P42 | O41 | C40 | 118.4° | 123.0° |
| C47 | C49 | O50 | 108.0° | 109.5° |
| C49 | C47 | O48 | 107.5° | 109.4° |
| C49 | C47 | H71 | 107.5° | 109.4° |
| C47 | C49 | H72 | 106.6° | 109.5° |
| O50 | C49 | H72 | 108.2° | 109.5° |
| C49 | O50 | H78 | 109.5° | 114.0° |
| O48 | C47 | H71 | 109.4° | 109.5° |
| C47 | O48 | H77 | 109.5° | 114.0° |
| O41 | C40 | C20 | 108.5° | 109.5° |
| O41 | C40 | H68 | 109.7° | 109.5° |
| O41 | C40 | H69 | 109.7° | 109.5° |
| C40 | C20 | C21 | 112.5° | 109.5° |
| C40 | C20 | O19 | 107.9° | 109.5° |
| C40 | C20 | H38 | 108.7° | 109.5° |
| C20 | C40 | H68 | 109.7° | 109.5° |
| C20 | C40 | H69 | 109.7° | 109.5° |
| O24 | C23 | O22 | 119.9° | 120.0° |
| O24 | C23 | C25 | 119.8° | 120.0° |
| C20 | C21 | O22 | 109.6° | 109.5° |
| C21 | C20 | O19 | 109.0° | 109.5° |
| C20 | C21 | H1 | 109.4° | 109.5° |
| C20 | C21 | H2 | 109.4° | 109.5° |
| C21 | C20 | H38 | 108.6° | 109.5° |
| C21 | O22 | C23 | 113.0° | 117.0° |
| O22 | C21 | H1 | 109.4° | 109.4° |
| O22 | C21 | H2 | 109.4° | 109.5° |
| C20 | O19 | C17 | 113.1° | 117.0° |
| O19 | C20 | H38 | 110.2° | 109.5° |
| O22 | C23 | C25 | 120.3° | 120.0° |
| C23 | C25 | C26 | 112.3° | 109.5° |
| C23 | C25 | H3 | 108.7° | 109.5° |
| C23 | C25 | H4 | 108.7° | 109.5° |
| O19 | C17 | O18 | 119.9° | 120.0° |
| O19 | C17 | C16 | 120.7° | 120.0° |
| O18 | C17 | C16 | 119.4° | 120.0° |
| C25 | C26 | C27 | 112.0° | 109.5° |
| C26 | C25 | H3 | 108.8° | 109.5° |
| C26 | C25 | H4 | 108.8° | 109.5° |
| C25 | C26 | H39 | 108.9° | 109.5° |
| C25 | C26 | H40 | 108.8° | 109.4° |
| C26 | C27 | C28 | 112.2° | 109.4° |
| C27 | C26 | H39 | 108.8° | 109.5° |
| C27 | C26 | H40 | 108.8° | 109.4° |
| C26 | C27 | H41 | 108.8° | 109.4° |
| C26 | C27 | H42 | 108.8° | 109.4° |
| C17 | C16 | C15 | 111.5° | 109.5° |
| C17 | C16 | H36 | 108.9° | 109.4° |
| C17 | C16 | H37 | 109.0° | 109.4° |
| C27 | C28 | C29 | 111.7° | 109.4° |
| C28 | C27 | H41 | 108.8° | 109.5° |
| C28 | C27 | H42 | 108.8° | 109.5° |
| C27 | C28 | H43 | 108.9° | 109.5° |
| C27 | C28 | H44 | 108.9° | 109.5° |
| C16 | C15 | C14 | 112.5° | 109.5° |
| C16 | C15 | H34 | 108.7° | 109.5° |
| C16 | C15 | H35 | 108.7° | 109.5° |
| C15 | C16 | H36 | 109.0° | 109.5° |
| C15 | C16 | H37 | 108.9° | 109.5° |
| C28 | C29 | C30 | 112.6° | 109.5° |
| C29 | C28 | H43 | 108.9° | 109.5° |
| C29 | C28 | H44 | 108.9° | 109.4° |
| C28 | C29 | H45 | 108.7° | 109.4° |
| C28 | C29 | H46 | 108.7° | 109.4° |
| C15 | C14 | C13 | 111.7° | 109.5° |
| C15 | C14 | H32 | 108.9° | 109.4° |
| C15 | C14 | H33 | 108.9° | 109.4° |
| C14 | C15 | H34 | 108.7° | 109.4° |
| C14 | C15 | H35 | 108.7° | 109.5° |
| C29 | C30 | C31 | 111.6° | 109.5° |
| C30 | C29 | H45 | 108.7° | 109.5° |
| C30 | C29 | H46 | 108.7° | 109.5° |
| C29 | C30 | H47 | 108.9° | 109.5° |
| C29 | C30 | H48 | 108.9° | 109.5° |
| C14 | C13 | C12 | 112.4° | 120.0° |
| C14 | C13 | H30 | 123.8° | 120.0° |
| C13 | C14 | H32 | 108.9° | 109.5° |
| C13 | C14 | H33 | 108.9° | 109.5° |
| C30 | C31 | C32 | 112.0° | 109.5° |
| C31 | C30 | H47 | 108.9° | 109.5° |
| C31 | C30 | H48 | 108.9° | 109.5° |
| C30 | C31 | H49 | 108.9° | 109.5° |
| C30 | C31 | H50 | 108.8° | 109.5° |
| C13 | C12 | C11 | 111.7° | 120.0° |
| C13 | C12 | H28 | 124.2° | 120.1° |
| C12 | C13 | H30 | 123.8° | 120.1° |
| C31 | C32 | C33 | 111.8° | 109.5° |
| C32 | C31 | H49 | 108.8° | 109.5° |
| C32 | C31 | H50 | 108.8° | 109.4° |
| C31 | C32 | H51 | 108.9° | 109.5° |
| C31 | C32 | H52 | 108.9° | 109.4° |
| C12 | C11 | C10 | 112.3° | 109.5° |
| C12 | C11 | H26 | 108.8° | 109.5° |
| C12 | C11 | H27 | 108.8° | 109.5° |
| C11 | C12 | H28 | 124.1° | 120.0° |
| C32 | C33 | C34 | 111.8° | 109.4° |
| C33 | C32 | H51 | 108.9° | 109.5° |
| C33 | C32 | H52 | 108.9° | 109.5° |
| C32 | C33 | H53 | 108.9° | 109.5° |
| C32 | C33 | H54 | 108.9° | 109.4° |
| C11 | C10 | C09 | 111.9° | 120.0° |
| C11 | C10 | H24 | 124.0° | 120.0° |
| C10 | C11 | H26 | 108.8° | 109.5° |
| C10 | C11 | H27 | 108.8° | 109.5° |
| C33 | C34 | C35 | 111.6° | 109.4° |
| C34 | C33 | H53 | 108.9° | 109.5° |
| C34 | C33 | H54 | 108.9° | 109.5° |
| C33 | C34 | H55 | 109.0° | 109.5° |
| C33 | C34 | H56 | 108.9° | 109.5° |
| C34 | C35 | C36 | 112.4° | 109.5° |
| C35 | C34 | H55 | 109.0° | 109.4° |
| C35 | C34 | H56 | 108.9° | 109.4° |
| C34 | C35 | H57 | 108.7° | 109.5° |
| C34 | C35 | H58 | 108.7° | 109.4° |
| C10 | C09 | C08 | 113.3° | 120.0° |
| C10 | C09 | H22 | 123.3° | 120.0° |
| C09 | C10 | H24 | 124.0° | 120.0° |
| C35 | C36 | C37 | 111.7° | 109.5° |
| C36 | C35 | H57 | 108.8° | 109.5° |
| C36 | C35 | H58 | 108.7° | 109.4° |
| C35 | C36 | H59 | 108.9° | 109.5° |
| C35 | C36 | H60 | 108.9° | 109.4° |
| C36 | C37 | C38 | 112.5° | 109.5° |
| C37 | C36 | H59 | 108.9° | 109.5° |
| C37 | C36 | H60 | 108.9° | 109.5° |
| C36 | C37 | H61 | 108.7° | 109.5° |
| C36 | C37 | H62 | 108.7° | 109.5° |
| C37 | C38 | C39 | 112.8° | 109.5° |
| C38 | C37 | H61 | 108.7° | 109.5° |
| C38 | C37 | H62 | 108.7° | 109.5° |
| C37 | C38 | H63 | 108.6° | 109.5° |
| C37 | C38 | H64 | 108.7° | 109.5° |
| C09 | C08 | C07 | 113.4° | 109.4° |
| C09 | C08 | H20 | 108.5° | 109.5° |
| C09 | C08 | H21 | 108.5° | 109.5° |
| C08 | C09 | H22 | 123.4° | 120.0° |
| C08 | C07 | C06 | 112.0° | 120.0° |
| C08 | C07 | H18 | 124.0° | 120.0° |
| C07 | C08 | H20 | 108.5° | 109.5° |
| C07 | C08 | H21 | 108.5° | 109.4° |
| C07 | C06 | C05 | 112.1° | 120.0° |
| C07 | C06 | H16 | 124.0° | 119.9° |
| C06 | C07 | H18 | 124.0° | 120.0° |
| C39 | C38 | H63 | 108.6° | 109.5° |
| C39 | C38 | H64 | 108.6° | 109.5° |
| C38 | C39 | H65 | 113.0° | 109.5° |
| C38 | C39 | H66 | 113.0° | 109.5° |
| C38 | C39 | C1 | 95.0° | 109.5° |
| C06 | C05 | C04 | 113.7° | 109.5° |
| C06 | C05 | H14 | 108.4° | 109.5° |
| C06 | C05 | H15 | 108.4° | 109.4° |
| C05 | C06 | H16 | 124.0° | 120.1° |
| C05 | C04 | C03 | 113.5° | 120.0° |
| C05 | C04 | H12 | 123.3° | 120.0° |
| C04 | C05 | H14 | 108.4° | 109.5° |
| C04 | C05 | H15 | 108.4° | 109.4° |
| C04 | C03 | C02 | 112.1° | 120.0° |
| C04 | C03 | H10 | 124.0° | 120.0° |
| C03 | C04 | H12 | 123.3° | 120.0° |
| C03 | C02 | C01 | 111.9° | 109.4° |
| C03 | C02 | H8 | 108.9° | 109.5° |
| C03 | C02 | H9 | 108.9° | 109.4° |
| C02 | C03 | H10 | 124.0° | 120.0° |
| C02 | C01 | H5 | 110.6° | 109.5° |
| C02 | C01 | H6 | 110.6° | 109.5° |
| C01 | C02 | H8 | 108.8° | 109.5° |
| C01 | C02 | H9 | 108.9° | 109.5° |
| C02 | C01 | C3 | 104.9° | 109.5° |
| H1 | C21 | H2 | 109.5° | 109.5° |
| H3 | C25 | H4 | 109.4° | 109.4° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | C3 | 110.6° | 109.4° |
| H6 | C01 | C3 | 110.6° | 109.5° |
| H8 | C02 | H9 | 109.5° | 109.5° |
| H14 | C05 | H15 | 109.4° | 109.5° |
| H20 | C08 | H21 | 109.5° | 109.5° |
| H26 | C11 | H27 | 109.5° | 109.4° |
| H32 | C14 | H33 | 109.5° | 109.5° |
| H34 | C15 | H35 | 109.5° | 109.5° |
| H36 | C16 | H37 | 109.5° | 109.5° |
| H39 | C26 | H40 | 109.5° | 109.5° |
| H41 | C27 | H42 | 109.5° | 109.5° |
| H43 | C28 | H44 | 109.5° | 109.5° |
| H45 | C29 | H46 | 109.5° | 109.4° |
| H47 | C30 | H48 | 109.5° | 109.4° |
| H49 | C31 | H50 | 109.4° | 109.4° |
| H51 | C32 | H52 | 109.5° | 109.5° |
| H53 | C33 | H54 | 109.4° | 109.5° |
| H55 | C34 | H56 | 109.5° | 109.5° |
| H57 | C35 | H58 | 109.5° | 109.5° |
| H59 | C36 | H60 | 109.5° | 109.4° |
| H61 | C37 | H62 | 109.5° | 109.4° |
| H63 | C38 | H64 | 109.5° | 109.4° |
| H65 | C39 | H66 | 109.5° | 109.4° |
| H65 | C39 | C1 | 113.0° | 109.5° |
| H66 | C39 | C1 | 113.0° | 109.5° |
| H68 | C40 | H69 | 109.5° | 109.4° |
| C39 | C1 | C2 | 90.0° | 109.5° |
| C39 | C1 | H7 | 90.0° | 109.5° |
| C39 | C1 | H11 | 90.0° | 109.4° |
| C2 | C1 | H7 | 90.0° | 109.5° |
| C2 | C1 | H11 | 90.0° | 109.4° |
| C1 | C2 | H13 | 90.0° | 109.4° |
| C1 | C2 | H17 | 90.0° | 109.4° |
| C1 | C2 | H19 | 90.0° | 109.5° |
| C01 | C3 | C4 | 90.0° | 109.5° |
| C01 | C3 | H23 | 90.0° | 109.5° |
| C01 | C3 | H25 | 90.0° | 109.5° |
| C3 | C4 | C5 | 90.0° | 109.5° |
| C4 | C3 | H23 | 90.0° | 109.4° |
| C4 | C3 | H25 | 90.0° | 109.4° |
| C3 | C4 | H29 | 90.0° | 109.4° |
| C3 | C4 | H31 | 90.0° | 109.5° |
| C5 | C4 | H29 | 90.0° | 109.5° |
| C5 | C4 | H31 | 90.0° | 109.5° |
| C4 | C5 | H67 | 90.0° | 109.5° |
| C4 | C5 | H82 | 90.0° | 109.5° |
| C4 | C5 | H83 | 90.0° | 109.4° |
| H7 | C1 | H11 | 90.0° | 109.5° |
| H13 | C2 | H17 | 90.0° | 109.5° |
| H13 | C2 | H19 | 90.0° | 109.5° |
| H17 | C2 | H19 | 90.0° | 109.5° |
| H23 | C3 | H25 | 90.0° | 109.5° |
| H29 | C4 | H31 | 90.0° | 109.4° |
| H67 | C5 | H82 | 90.0° | 109.5° |
| H67 | C5 | H83 | 90.0° | 109.5° |
| H82 | C5 | H83 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O56 | C55 | C53 | O54 | 60.5° | 60.0° |
| O56 | C55 | C53 | C46 | 118.9° | 120.0° |
| O56 | C55 | C53 | H75 | 121.8° | 120.0° |
| O56 | C55 | C53 | C51 | 179.3° | 60.0° |
| O56 | C55 | C46 | H75 | 121.7° | 120.0° |
| O56 | C55 | C46 | O45 | 62.4° | 60.0° |
| O56 | C55 | C46 | C47 | 176.8° | 60.0° |
| O56 | C55 | C46 | H70 | 57.3° | 180.0° |
| O56 | C55 | C53 | H74 | 59.2° | 180.0° |
| O54 | C53 | C55 | C51 | 120.2° | 120.0° |
| O54 | C53 | C55 | H74 | 119.7° | 120.0° |
| O54 | C53 | C51 | H74 | 119.6° | 120.0° |
| O54 | C53 | C51 | O52 | 144.7° | 60.0° |
| O54 | C53 | C55 | C46 | 58.4° | 180.0° |
| O54 | C53 | C51 | C49 | 92.0° | 180.0° |
| O54 | C53 | C51 | H73 | 27.9° | 60.0° |
| O54 | C53 | C55 | H75 | 177.7° | 60.0° |
| C55 | C53 | C51 | H74 | 120.2° | 120.0° |
| C55 | C53 | C51 | O52 | 95.1° | 180.0° |
| C53 | C55 | C46 | H75 | 119.3° | 120.0° |
| C55 | C53 | C51 | C49 | 28.2° | 60.0° |
| C53 | C55 | C46 | O45 | 56.6° | 180.0° |
| C53 | C55 | C46 | C47 | 64.2° | 60.0° |
| C53 | C55 | C46 | H70 | 176.3° | 60.0° |
| C55 | C53 | C51 | H73 | 148.1° | 60.0° |
| C55 | C53 | O54 | H80 | 180.0° | 180.0° |
| C53 | C55 | O56 | H81 | 180.0° | 59.9° |
| C53 | C51 | O52 | C49 | 128.3° | 120.0° |
| C53 | C51 | O52 | H73 | 115.8° | 120.0° |
| C51 | C53 | C55 | C46 | 61.8° | 60.0° |
| C53 | C51 | C49 | H73 | 120.0° | 120.1° |
| C53 | C51 | C49 | C47 | 2.8° | 60.0° |
| C53 | C51 | C49 | O50 | 126.5° | 180.0° |
| C53 | C51 | C49 | H72 | 117.4° | 59.9° |
| C51 | C53 | C55 | H75 | 57.5° | 180.0° |
| C53 | C51 | O52 | H79 | 180.0° | 60.0° |
| C51 | C53 | O54 | H80 | 57.4° | 60.0° |
| O52 | C51 | C49 | H73 | 117.0° | 120.0° |
| O52 | C51 | C49 | C47 | 125.8° | 180.0° |
| O52 | C51 | C49 | O50 | 110.5° | 60.0° |
| O52 | C51 | C49 | H72 | 5.6° | 60.0° |
| O52 | C51 | C53 | H74 | 25.1° | 60.0° |
| C55 | C46 | O45 | C47 | 122.3° | 120.0° |
| C55 | C46 | O45 | H70 | 118.7° | 120.1° |
| C55 | C46 | O45 | P42 | 120.4° | 120.0° |
| C55 | C46 | C47 | H70 | 119.6° | 120.1° |
| C55 | C46 | C47 | C49 | 32.9° | 60.0° |
| C55 | C46 | C47 | O48 | 154.0° | 60.0° |
| C55 | C46 | C47 | H71 | 88.0° | 180.0° |
| C46 | C55 | C53 | H74 | 178.1° | 60.0° |
| C46 | C55 | O56 | H81 | 61.4° | 180.0° |
| C51 | C49 | C47 | C46 | 0.5° | 60.0° |
| C51 | C49 | C47 | O50 | 123.8° | 120.0° |
| C51 | C49 | C47 | H72 | 120.2° | 119.9° |
| C51 | C49 | O50 | H72 | 115.0° | 120.0° |
| C51 | C49 | C47 | O48 | 120.9° | 60.1° |
| C51 | C49 | C47 | H71 | 121.4° | 180.0° |
| C49 | C51 | C53 | H74 | 148.4° | 60.0° |
| C51 | C49 | O50 | H78 | 180.0° | 60.0° |
| C49 | C51 | O52 | H79 | 51.7° | 179.9° |
| O43 | P42 | O45 | C46 | 62.7° | 55.0° |
| O43 | P42 | O45 | O44 | 120.1° | 120.0° |
| O43 | P42 | O45 | O41 | 119.9° | 120.0° |
| O43 | P42 | O44 | O41 | 120.1° | 120.0° |
| O43 | P42 | O41 | C40 | 142.0° | 55.0° |
| O43 | P42 | O44 | H76 | 0.0° | 180.0° |
| O45 | C46 | C47 | H70 | 120.2° | 119.9° |
| C46 | O45 | P42 | O44 | 177.2° | 65.0° |
| C46 | O45 | P42 | O41 | 57.1° | 175.0° |
| O45 | C46 | C47 | C49 | 87.3° | 180.0° |
| O45 | C46 | C47 | O48 | 33.8° | 60.0° |
| O45 | C46 | C47 | H71 | 151.8° | 60.0° |
| O45 | C46 | C55 | H75 | 175.8° | 60.0° |
| P42 | O45 | C46 | C47 | 117.3° | 120.0° |
| O45 | P42 | O44 | O41 | 119.9° | 120.0° |
| O45 | P42 | O41 | C40 | 98.2° | 175.0° |
| P42 | O45 | C46 | H70 | 1.8° | 0.1° |
| O45 | P42 | O44 | H76 | 120.0° | 60.0° |
| C46 | C47 | C49 | O48 | 121.4° | 120.0° |
| C46 | C47 | C49 | H71 | 120.9° | 120.0° |
| C46 | C47 | C49 | O50 | 124.3° | 180.0° |
| C46 | C47 | O48 | H71 | 116.8° | 120.0° |
| C46 | C47 | C49 | H72 | 119.7° | 60.0° |
| C47 | C46 | C55 | H75 | 55.1° | 180.0° |
| C46 | C47 | O48 | H77 | 180.0° | 180.0° |
| O44 | P42 | O41 | C40 | 22.0° | 65.0° |
| P42 | O41 | C40 | C20 | 155.5° | 180.0° |
| P42 | O41 | C40 | H68 | 84.6° | 60.0° |
| P42 | O41 | C40 | H69 | 35.6° | 60.0° |
| O41 | P42 | O44 | H76 | 120.1° | 60.0° |
| C47 | C49 | O50 | H72 | 115.0° | 120.0° |
| C49 | C47 | O48 | H71 | 116.5° | 119.9° |
| C49 | C47 | C46 | H70 | 152.5° | 60.0° |
| C47 | C49 | C51 | H73 | 117.1° | 60.1° |
| C49 | C47 | O48 | H77 | 53.3° | 60.0° |
| C47 | C49 | O50 | H78 | 50.0° | 180.0° |
| O50 | C49 | C47 | O48 | 2.9° | 59.9° |
| O50 | C49 | C47 | H71 | 114.8° | 60.0° |
| O50 | C49 | C51 | H73 | 6.5° | 59.9° |
| O48 | C47 | C46 | H70 | 86.4° | 180.0° |
| O48 | C47 | C49 | H72 | 118.9° | 180.0° |
| O41 | C40 | C20 | H68 | 119.9° | 120.0° |
| O41 | C40 | C20 | H69 | 119.9° | 120.0° |
| O41 | C40 | C20 | C21 | 9.4° | 55.0° |
| O41 | C40 | C20 | O19 | 129.7° | 65.0° |
| O41 | C40 | C20 | H38 | 110.9° | 175.0° |
| O41 | C40 | H68 | H69 | 120.4° | 120.0° |
| C40 | C20 | C21 | O19 | 119.7° | 120.0° |
| C40 | C20 | C21 | H38 | 120.3° | 120.0° |
| C40 | C20 | C21 | O22 | 152.5° | 55.0° |
| C40 | C20 | O19 | H38 | 118.5° | 120.0° |
| C40 | C20 | O19 | C17 | 100.1° | 90.0° |
| C40 | C20 | C21 | H1 | 32.5° | 65.0° |
| C40 | C20 | C21 | H2 | 87.5° | 175.0° |
| C20 | C40 | H68 | H69 | 120.5° | 120.0° |
| O24 | C23 | O22 | C21 | 47.9° | 0.0° |
| O24 | C23 | O22 | C25 | 180.0° | 179.9° |
| O24 | C23 | C25 | C26 | 35.9° | 0.0° |
| O24 | C23 | C25 | H3 | 84.5° | 120.0° |
| O24 | C23 | C25 | H4 | 156.4° | 120.0° |
| C20 | C21 | O22 | H1 | 120.0° | 120.0° |
| C20 | C21 | O22 | H2 | 120.0° | 120.0° |
| C21 | C20 | O19 | H38 | 119.1° | 120.0° |
| C20 | C21 | O22 | C23 | 167.7° | 180.0° |
| C21 | C20 | O19 | C17 | 137.4° | 150.0° |
| C20 | C21 | H1 | H2 | 119.9° | 120.0° |
| C21 | C20 | C40 | H68 | 129.3° | 175.0° |
| C21 | C20 | C40 | H69 | 110.4° | 65.0° |
| O22 | C21 | C20 | O19 | 32.9° | 65.0° |
| C21 | O22 | C23 | C25 | 132.1° | 180.0° |
| O22 | C21 | H1 | H2 | 119.9° | 120.0° |
| O22 | C21 | C20 | H38 | 87.2° | 175.0° |
| C20 | O19 | C17 | O18 | 42.6° | 0.0° |
| C20 | O19 | C17 | C16 | 137.6° | 180.0° |
| O19 | C20 | C21 | H1 | 87.1° | 175.0° |
| O19 | C20 | C21 | H2 | 152.9° | 55.0° |
| O19 | C20 | C40 | H68 | 110.5° | 55.0° |
| O19 | C20 | C40 | H69 | 9.8° | 175.0° |
| O22 | C23 | C25 | C26 | 144.1° | 180.0° |
| C23 | O22 | C21 | H1 | 47.7° | 59.9° |
| C23 | O22 | C21 | H2 | 72.2° | 60.0° |
| O22 | C23 | C25 | H3 | 95.4° | 59.9° |
| O22 | C23 | C25 | H4 | 23.7° | 60.0° |
| C23 | C25 | C26 | H3 | 120.4° | 120.1° |
| C23 | C25 | C26 | H4 | 120.4° | 120.0° |
| C23 | C25 | C26 | C27 | 105.4° | 180.0° |
| C23 | C25 | H3 | H4 | 118.7° | 120.0° |
| C23 | C25 | C26 | H39 | 15.0° | 60.0° |
| C23 | C25 | C26 | H40 | 134.2° | 60.1° |
| O19 | C17 | O18 | C16 | 179.8° | 180.0° |
| O19 | C17 | C16 | C15 | 133.6° | 180.0° |
| O19 | C17 | C16 | H36 | 106.1° | 60.0° |
| O19 | C17 | C16 | H37 | 13.3° | 60.0° |
| C17 | O19 | C20 | H38 | 18.3° | 30.0° |
| O18 | C17 | C16 | C15 | 46.7° | 0.0° |
| O18 | C17 | C16 | H36 | 73.6° | 120.0° |
| O18 | C17 | C16 | H37 | 167.0° | 120.0° |
| C25 | C26 | C27 | H39 | 120.4° | 120.0° |
| C25 | C26 | C27 | H40 | 120.4° | 120.0° |
| C25 | C26 | C27 | C28 | 93.9° | 180.0° |
| C26 | C25 | H3 | H4 | 118.7° | 120.0° |
| C25 | C26 | H39 | H40 | 118.8° | 120.0° |
| C25 | C26 | C27 | H41 | 26.5° | 60.0° |
| C25 | C26 | C27 | H42 | 145.7° | 60.0° |
| C26 | C27 | C28 | H41 | 120.4° | 120.0° |
| C26 | C27 | C28 | H42 | 120.4° | 119.9° |
| C26 | C27 | C28 | C29 | 146.4° | 180.0° |
| C27 | C26 | C25 | H3 | 134.2° | 59.9° |
| C27 | C26 | C25 | H4 | 15.1° | 60.0° |
| C27 | C26 | H39 | H40 | 118.8° | 120.0° |
| C26 | C27 | H41 | H42 | 118.8° | 120.0° |
| C26 | C27 | C28 | H43 | 93.3° | 60.0° |
| C26 | C27 | C28 | H44 | 26.0° | 60.1° |
| C17 | C16 | C15 | H36 | 120.3° | 120.0° |
| C17 | C16 | C15 | H37 | 120.3° | 120.0° |
| C17 | C16 | C15 | C14 | 136.3° | 180.0° |
| C17 | C16 | C15 | H34 | 103.3° | 60.0° |
| C17 | C16 | C15 | H35 | 15.8° | 60.0° |
| C17 | C16 | H36 | H37 | 119.1° | 120.0° |
| C27 | C28 | C29 | H43 | 120.4° | 120.0° |
| C27 | C28 | C29 | H44 | 120.3° | 119.9° |
| C27 | C28 | C29 | C30 | 128.3° | 180.0° |
| C28 | C27 | C26 | H39 | 145.7° | 60.0° |
| C28 | C27 | C26 | H40 | 26.4° | 60.1° |
| C28 | C27 | H41 | H42 | 118.8° | 120.0° |
| C27 | C28 | H43 | H44 | 118.9° | 120.0° |
| C27 | C28 | C29 | H45 | 111.2° | 59.9° |
| C27 | C28 | C29 | H46 | 7.8° | 60.0° |
| C16 | C15 | C14 | H34 | 120.4° | 120.0° |
| C16 | C15 | C14 | H35 | 120.5° | 120.0° |
| C16 | C15 | C14 | C13 | 168.4° | 180.0° |
| C16 | C15 | C14 | H32 | 71.3° | 60.0° |
| C16 | C15 | C14 | H33 | 48.0° | 60.0° |
| C16 | C15 | H34 | H35 | 118.7° | 120.0° |
| C15 | C16 | H36 | H37 | 119.1° | 120.0° |
| C28 | C29 | C30 | H45 | 120.5° | 120.0° |
| C28 | C29 | C30 | H46 | 120.5° | 120.0° |
| C28 | C29 | C30 | C31 | 152.8° | 180.0° |
| C29 | C28 | C27 | H41 | 26.0° | 60.0° |
| C29 | C28 | C27 | H42 | 93.2° | 60.1° |
| C29 | C28 | H43 | H44 | 119.0° | 120.0° |
| C28 | C29 | H45 | H46 | 118.6° | 119.9° |
| C28 | C29 | C30 | H47 | 86.9° | 59.9° |
| C28 | C29 | C30 | H48 | 32.5° | 60.0° |
| C15 | C14 | C13 | H32 | 120.3° | 120.0° |
| C15 | C14 | C13 | H33 | 120.3° | 120.0° |
| C15 | C14 | C13 | C12 | 151.5° | 125.0° |
| C15 | C14 | C13 | H30 | 28.5° | 55.0° |
| C15 | C14 | H32 | H33 | 118.9° | 119.9° |
| C14 | C15 | H34 | H35 | 118.6° | 120.0° |
| C14 | C15 | C16 | H36 | 16.0° | 60.0° |
| C14 | C15 | C16 | H37 | 103.4° | 60.0° |
| C29 | C30 | C31 | H47 | 120.3° | 120.0° |
| C29 | C30 | C31 | H48 | 120.3° | 120.0° |
| C29 | C30 | C31 | C32 | 145.9° | 180.0° |
| C30 | C29 | C28 | H43 | 7.9° | 60.0° |
| C30 | C29 | C28 | H44 | 111.4° | 60.0° |
| C30 | C29 | H45 | H46 | 118.6° | 120.0° |
| C29 | C30 | H47 | H48 | 119.0° | 120.0° |
| C29 | C30 | C31 | H49 | 25.5° | 60.0° |
| C29 | C30 | C31 | H50 | 93.7° | 60.0° |
| C14 | C13 | C12 | H30 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 179.2° | 180.0° |
| C14 | C13 | C12 | H28 | 0.8° | 0.0° |
| C13 | C14 | H32 | H33 | 119.0° | 120.1° |
| C13 | C14 | C15 | H34 | 47.9° | 60.0° |
| C13 | C14 | C15 | H35 | 71.2° | 60.0° |
| C30 | C31 | C32 | H49 | 120.4° | 120.1° |
| C30 | C31 | C32 | H50 | 120.4° | 120.0° |
| C30 | C31 | C32 | C33 | 153.0° | 180.0° |
| C31 | C30 | C29 | H45 | 32.3° | 60.0° |
| C31 | C30 | C29 | H46 | 86.7° | 60.0° |
| C31 | C30 | H47 | H48 | 119.0° | 120.0° |
| C30 | C31 | H49 | H50 | 118.8° | 120.0° |
| C30 | C31 | C32 | H51 | 86.7° | 59.9° |
| C30 | C31 | C32 | H52 | 32.6° | 60.0° |
| C13 | C12 | C11 | H28 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 152.7° | 125.0° |
| C13 | C12 | C11 | H26 | 32.3° | 5.0° |
| C13 | C12 | C11 | H27 | 86.9° | 115.0° |
| C12 | C13 | C14 | H32 | 88.1° | 115.0° |
| C12 | C13 | C14 | H33 | 31.2° | 5.0° |
| C31 | C32 | C33 | H51 | 120.4° | 120.0° |
| C31 | C32 | C33 | H52 | 120.4° | 119.9° |
| C31 | C32 | C33 | C34 | 127.6° | 180.0° |
| C32 | C31 | C30 | H47 | 93.8° | 60.0° |
| C32 | C31 | C30 | H48 | 25.6° | 60.0° |
| C32 | C31 | H49 | H50 | 118.8° | 119.9° |
| C31 | C32 | H51 | H52 | 119.0° | 119.9° |
| C31 | C32 | C33 | H53 | 7.3° | 60.0° |
| C31 | C32 | C33 | H54 | 112.0° | 60.1° |
| C12 | C11 | C10 | H26 | 120.4° | 120.0° |
| C12 | C11 | C10 | H27 | 120.4° | 120.0° |
| C12 | C11 | C10 | C09 | 164.2° | 125.0° |
| C12 | C11 | C10 | H24 | 15.8° | 55.0° |
| C12 | C11 | H26 | H27 | 118.7° | 120.0° |
| C11 | C12 | C13 | H30 | 0.8° | 0.0° |
| C32 | C33 | C34 | H53 | 120.4° | 120.0° |
| C32 | C33 | C34 | H54 | 120.4° | 119.9° |
| C32 | C33 | C34 | C35 | 94.6° | 180.0° |
| C33 | C32 | C31 | H49 | 32.6° | 59.9° |
| C33 | C32 | C31 | H50 | 86.6° | 60.0° |
| C33 | C32 | H51 | H52 | 118.9° | 120.1° |
| C32 | C33 | H53 | H54 | 119.0° | 120.0° |
| C32 | C33 | C34 | H55 | 25.7° | 60.0° |
| C32 | C33 | C34 | H56 | 145.1° | 60.1° |
| C11 | C10 | C09 | H24 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 150.9° | 180.0° |
| C11 | C10 | C09 | H22 | 29.1° | 0.0° |
| C10 | C11 | H26 | H27 | 118.7° | 120.0° |
| C10 | C11 | C12 | H28 | 27.3° | 55.0° |
| C33 | C34 | C35 | H55 | 120.3° | 120.1° |
| C33 | C34 | C35 | H56 | 120.3° | 119.9° |
| C33 | C34 | C35 | C36 | 163.1° | 180.0° |
| C34 | C33 | C32 | H51 | 112.1° | 60.0° |
| C34 | C33 | C32 | H52 | 7.2° | 60.1° |
| C34 | C33 | H53 | H54 | 118.9° | 120.0° |
| C33 | C34 | H55 | H56 | 119.0° | 120.0° |
| C33 | C34 | C35 | H57 | 42.7° | 60.0° |
| C33 | C34 | C35 | H58 | 76.4° | 60.1° |
| C34 | C35 | C36 | H57 | 120.4° | 120.0° |
| C34 | C35 | C36 | H58 | 120.4° | 119.9° |
| C34 | C35 | C36 | C37 | 143.6° | 180.0° |
| C35 | C34 | C33 | H53 | 145.0° | 60.0° |
| C35 | C34 | C33 | H54 | 25.8° | 60.1° |
| C35 | C34 | H55 | H56 | 119.0° | 120.0° |
| C34 | C35 | H57 | H58 | 118.7° | 120.0° |
| C34 | C35 | C36 | H59 | 23.3° | 59.9° |
| C34 | C35 | C36 | H60 | 96.1° | 60.0° |
| C10 | C09 | C08 | H22 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 1.5° | 125.0° |
| C10 | C09 | C08 | H20 | 119.1° | 5.0° |
| C10 | C09 | C08 | H21 | 122.1° | 115.1° |
| C09 | C10 | C11 | H26 | 75.4° | 115.0° |
| C09 | C10 | C11 | H27 | 43.8° | 5.0° |
| C35 | C36 | C37 | H59 | 120.3° | 120.0° |
| C35 | C36 | C37 | H60 | 120.3° | 120.0° |
| C35 | C36 | C37 | C38 | 164.8° | NaN° |
| C36 | C35 | C34 | H55 | 76.5° | 60.0° |
| C36 | C35 | C34 | H56 | 42.8° | 60.0° |
| C36 | C35 | H57 | H58 | 118.7° | 120.0° |
| C35 | C36 | H59 | H60 | 119.0° | 120.0° |
| C35 | C36 | C37 | H61 | 44.4° | 60.0° |
| C35 | C36 | C37 | H62 | 74.7° | 60.0° |
| C36 | C37 | C38 | H61 | 120.5° | 120.0° |
| C36 | C37 | C38 | H62 | 120.4° | 120.0° |
| C36 | C37 | C38 | C39 | 36.0° | 180.0° |
| C37 | C36 | C35 | H57 | 95.9° | 60.0° |
| C37 | C36 | C35 | H58 | 23.2° | 60.0° |
| C37 | C36 | H59 | H60 | 119.0° | 120.0° |
| C36 | C37 | H61 | H62 | 118.6° | 120.0° |
| C36 | C37 | C38 | H63 | 156.5° | 60.0° |
| C36 | C37 | C38 | H64 | 84.5° | 60.0° |
| C37 | C38 | C39 | H63 | 120.5° | 120.0° |
| C37 | C38 | C39 | H64 | 120.5° | 120.0° |
| C38 | C37 | C36 | H59 | 74.8° | 60.0° |
| C38 | C37 | C36 | H60 | 44.5° | 60.0° |
| C38 | C37 | H61 | H62 | 118.6° | 120.0° |
| C37 | C38 | H63 | H64 | 118.5° | 120.0° |
| C37 | C38 | C39 | H65 | 82.2° | 59.9° |
| C37 | C38 | C39 | H66 | 152.8° | 60.0° |
| C37 | C38 | C39 | C1 | 35.3° | NaN° |
| C09 | C08 | C07 | H20 | 120.6° | 120.0° |
| C09 | C08 | C07 | H21 | 120.6° | 120.0° |
| C09 | C08 | C07 | C06 | 135.0° | 125.0° |
| C09 | C08 | C07 | H18 | 45.0° | 55.1° |
| C09 | C08 | H20 | H21 | 118.2° | 120.0° |
| C08 | C09 | C10 | H24 | 29.1° | 0.0° |
| C08 | C07 | C06 | H18 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 154.0° | 180.0° |
| C08 | C07 | C06 | H16 | 25.9° | 0.1° |
| C07 | C08 | H20 | H21 | 118.2° | 120.0° |
| C07 | C08 | C09 | H22 | 178.5° | 55.0° |
| C07 | C06 | C05 | H16 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 159.0° | 125.0° |
| C07 | C06 | C05 | H14 | 38.3° | 5.0° |
| C07 | C06 | C05 | H15 | 80.4° | 115.1° |
| C06 | C07 | C08 | H20 | 104.4° | 115.0° |
| C06 | C07 | C08 | H21 | 14.4° | 5.1° |
| C39 | C38 | C37 | H61 | 84.4° | 60.0° |
| C39 | C38 | C37 | H62 | 156.5° | 60.0° |
| C39 | C38 | H63 | H64 | 118.5° | 120.0° |
| C38 | C39 | H65 | H66 | 126.8° | 120.0° |
| C38 | C39 | H65 | C1 | 106.3° | 120.1° |
| C38 | C39 | H66 | C1 | 106.3° | 120.0° |
| C38 | C39 | C1 | C2 | 90.0° | 180.0° |
| C38 | C39 | C1 | H7 | 90.0° | 60.0° |
| C38 | C39 | C1 | H11 | 90.0° | 60.0° |
| C06 | C05 | C04 | H14 | 120.6° | 120.1° |
| C06 | C05 | C04 | H15 | 120.6° | 119.9° |
| C06 | C05 | C04 | C03 | 6.5° | 124.9° |
| C06 | C05 | C04 | H12 | 173.5° | 55.0° |
| C06 | C05 | H14 | H15 | 118.1° | 120.0° |
| C05 | C06 | C07 | H18 | 25.9° | 0.1° |
| C05 | C04 | C03 | H12 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 178.2° | 180.0° |
| C05 | C04 | C03 | H10 | 1.8° | 0.0° |
| C04 | C05 | H14 | H15 | 118.1° | 120.0° |
| C04 | C05 | C06 | H16 | 21.1° | 54.9° |
| C04 | C03 | C02 | H10 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 162.3° | 125.1° |
| C04 | C03 | C02 | H8 | 77.3° | 5.0° |
| C04 | C03 | C02 | H9 | 42.0° | 115.0° |
| C03 | C04 | C05 | H14 | 127.2° | 115.0° |
| C03 | C04 | C05 | H15 | 114.1° | 5.0° |
| C03 | C02 | C01 | H8 | 120.4° | 120.0° |
| C03 | C02 | C01 | H9 | 120.4° | 119.9° |
| C03 | C02 | C01 | H5 | 179.4° | 60.1° |
| C03 | C02 | C01 | H6 | 58.0° | 60.0° |
| C03 | C02 | H8 | H9 | 118.9° | 119.9° |
| C02 | C03 | C04 | H12 | 1.8° | 0.0° |
| C03 | C02 | C01 | C3 | 61.3° | 180.0° |
| C02 | C01 | H5 | H6 | 122.1° | 120.1° |
| C02 | C01 | H5 | C3 | 115.8° | 120.0° |
| C02 | C01 | H6 | C3 | 115.8° | 120.0° |
| C01 | C02 | H8 | H9 | 118.9° | 120.1° |
| C01 | C02 | C03 | H10 | 17.6° | 55.0° |
| C02 | C01 | C3 | C4 | 90.0° | 180.0° |
| C02 | C01 | C3 | H23 | 90.0° | 60.0° |
| C02 | C01 | C3 | H25 | 90.0° | 60.0° |
| H1 | C21 | C20 | H38 | 152.8° | 55.0° |
| H2 | C21 | C20 | H38 | 32.9° | 65.0° |
| H3 | C25 | C26 | H39 | 105.4° | 180.0° |
| H3 | C25 | C26 | H40 | 13.8° | 60.0° |
| H4 | C25 | C26 | H39 | 135.4° | 60.0° |
| H4 | C25 | C26 | H40 | 105.3° | 179.9° |
| H5 | C01 | H6 | C3 | 122.1° | 119.9° |
| H5 | C01 | C02 | H8 | 60.2° | 59.9° |
| H5 | C01 | C02 | H9 | 59.1° | 180.0° |
| H5 | C01 | C3 | C4 | 90.0° | 60.0° |
| H5 | C01 | C3 | H23 | 90.0° | 180.0° |
| H5 | C01 | C3 | H25 | 90.0° | 60.0° |
| H6 | C01 | C02 | H8 | 178.4° | 180.0° |
| H6 | C01 | C02 | H9 | 62.4° | 60.0° |
| H6 | C01 | C3 | C4 | 90.0° | 59.9° |
| H6 | C01 | C3 | H23 | 90.0° | 60.1° |
| H6 | C01 | C3 | H25 | 90.0° | 179.9° |
| H8 | C02 | C03 | H10 | 102.7° | 175.0° |
| H8 | C02 | C01 | C3 | 59.1° | 60.0° |
| H9 | C02 | C03 | H10 | 138.0° | 65.0° |
| H9 | C02 | C01 | C3 | 178.3° | 60.1° |
| H10 | C03 | C04 | H12 | 178.2° | 180.0° |
| H12 | C04 | C05 | H14 | 52.8° | 65.1° |
| H12 | C04 | C05 | H15 | 65.9° | 175.0° |
| H14 | C05 | C06 | H16 | 141.7° | 175.0° |
| H15 | C05 | C06 | H16 | 99.6° | 65.0° |
| H16 | C06 | C07 | H18 | 154.1° | 180.0° |
| H18 | C07 | C08 | H20 | 75.5° | 64.9° |
| H18 | C07 | C08 | H21 | 165.6° | 175.0° |
| H20 | C08 | C09 | H22 | 60.9° | 175.0° |
| H21 | C08 | C09 | H22 | 57.9° | 65.0° |
| H22 | C09 | C10 | H24 | 150.9° | 180.0° |
| H24 | C10 | C11 | H26 | 104.6° | 65.0° |
| H24 | C10 | C11 | H27 | 136.2° | 175.1° |
| H26 | C11 | C12 | H28 | 147.7° | 175.0° |
| H27 | C11 | C12 | H28 | 93.1° | 65.0° |
| H28 | C12 | C13 | H30 | 179.2° | 180.0° |
| H30 | C13 | C14 | H32 | 91.9° | 65.0° |
| H30 | C13 | C14 | H33 | 148.8° | 175.0° |
| H32 | C14 | C15 | H34 | 168.3° | 180.0° |
| H32 | C14 | C15 | H35 | 49.2° | 60.0° |
| H33 | C14 | C15 | H34 | 72.4° | 60.1° |
| H33 | C14 | C15 | H35 | 168.5° | 180.0° |
| H34 | C15 | C16 | H36 | 136.4° | 180.0° |
| H34 | C15 | C16 | H37 | 17.0° | 59.9° |
| H35 | C15 | C16 | H36 | 104.5° | 60.0° |
| H35 | C15 | C16 | H37 | 136.1° | 179.9° |
| H38 | C20 | C40 | H68 | 9.0° | 65.0° |
| H38 | C20 | C40 | H69 | 129.3° | 55.0° |
| H39 | C26 | C27 | H41 | 93.9° | 180.0° |
| H39 | C26 | C27 | H42 | 25.3° | 60.0° |
| H40 | C26 | C27 | H41 | 146.8° | 60.0° |
| H40 | C26 | C27 | H42 | 94.0° | 180.0° |
| H41 | C27 | C28 | H43 | 146.3° | 180.0° |
| H41 | C27 | C28 | H44 | 94.4° | 59.9° |
| H42 | C27 | C28 | H43 | 27.1° | 59.9° |
| H42 | C27 | C28 | H44 | 146.5° | 180.0° |
| H43 | C28 | C29 | H45 | 128.4° | 180.0° |
| H43 | C28 | C29 | H46 | 112.5° | 60.0° |
| H44 | C28 | C29 | H45 | 9.1° | 60.0° |
| H44 | C28 | C29 | H46 | 128.2° | 179.9° |
| H45 | C29 | C30 | H47 | 152.7° | 179.9° |
| H45 | C29 | C30 | H48 | 88.0° | 60.0° |
| H46 | C29 | C30 | H47 | 33.6° | 60.1° |
| H46 | C29 | C30 | H48 | 152.9° | 180.0° |
| H47 | C30 | C31 | H49 | 145.8° | 180.0° |
| H47 | C30 | C31 | H50 | 26.6° | 60.0° |
| H48 | C30 | C31 | H49 | 94.8° | 60.0° |
| H48 | C30 | C31 | H50 | 146.0° | 180.0° |
| H49 | C31 | C32 | H51 | 152.9° | 180.0° |
| H49 | C31 | C32 | H52 | 87.8° | 60.1° |
| H50 | C31 | C32 | H51 | 33.7° | 60.1° |
| H50 | C31 | C32 | H52 | 153.0° | 180.0° |
| H51 | C32 | C33 | H53 | 127.6° | 180.0° |
| H51 | C32 | C33 | H54 | 8.3° | 60.0° |
| H52 | C32 | C33 | H53 | 113.1° | 59.9° |
| H52 | C32 | C33 | H54 | 127.6° | 180.0° |
| H53 | C33 | C34 | H55 | 94.6° | 180.0° |
| H53 | C33 | C34 | H56 | 24.7° | 59.9° |
| H54 | C33 | C34 | H55 | 146.1° | 59.9° |
| H54 | C33 | C34 | H56 | 94.5° | 180.0° |
| H55 | C34 | C35 | H57 | 163.0° | 180.0° |
| H55 | C34 | C35 | H58 | 43.9° | 60.0° |
| H56 | C34 | C35 | H57 | 77.6° | 60.0° |
| H56 | C34 | C35 | H58 | 163.3° | NaN° |
| H57 | C35 | C36 | H59 | 143.7° | 180.0° |
| H57 | C35 | C36 | H60 | 24.4° | 60.0° |
| H58 | C35 | C36 | H59 | 97.2° | 60.0° |
| H58 | C35 | C36 | H60 | 143.5° | 180.0° |
| H59 | C36 | C37 | H61 | 164.7° | 180.0° |
| H59 | C36 | C37 | H62 | 45.6° | 60.0° |
| H60 | C36 | C37 | H61 | 76.0° | 60.0° |
| H60 | C36 | C37 | H62 | 165.0° | 180.0° |
| H61 | C37 | C38 | H63 | 36.1° | 180.0° |
| H61 | C37 | C38 | H64 | 155.0° | 60.1° |
| H62 | C37 | C38 | H63 | 83.0° | 60.1° |
| H62 | C37 | C38 | H64 | 36.0° | 180.0° |
| H63 | C38 | C39 | H65 | 38.2° | 180.0° |
| H63 | C38 | C39 | H66 | 86.7° | 60.0° |
| H63 | C38 | C39 | C1 | 155.8° | 60.0° |
| H64 | C38 | C39 | H65 | 157.2° | 60.1° |
| H64 | C38 | C39 | H66 | 32.3° | 180.0° |
| H64 | C38 | C39 | C1 | 85.3° | 60.0° |
| H65 | C39 | H66 | C1 | 126.8° | 120.0° |
| H65 | C39 | C1 | C2 | 90.0° | 60.0° |
| H65 | C39 | C1 | H7 | 90.0° | 180.0° |
| H65 | C39 | C1 | H11 | 90.0° | 60.0° |
| H66 | C39 | C1 | C2 | 90.0° | 60.0° |
| H66 | C39 | C1 | H7 | 90.0° | 60.0° |
| H66 | C39 | C1 | H11 | 90.0° | 179.9° |
| H70 | C46 | C47 | H71 | 31.6° | 59.9° |
| H70 | C46 | C55 | H75 | 64.4° | 60.0° |
| H71 | C47 | C49 | H72 | 1.2° | 60.0° |
| H71 | C47 | O48 | H77 | 63.2° | 59.9° |
| H72 | C49 | C51 | H73 | 122.6° | 180.0° |
| H72 | C49 | O50 | H78 | 65.0° | 60.0° |
| H73 | C51 | C53 | H74 | 91.7° | 180.0° |
| H73 | C51 | O52 | H79 | 64.2° | 60.0° |
| H74 | C53 | C55 | H75 | 62.6° | 60.0° |
| H74 | C53 | O54 | H80 | 61.2° | 60.0° |
| H75 | C55 | O56 | H81 | 59.3° | 60.0° |
| C39 | C1 | C2 | H7 | 90.0° | 120.0° |
| C39 | C1 | C2 | H11 | 90.0° | 120.0° |
| C39 | C1 | H7 | H11 | 90.0° | 120.0° |
| C39 | C1 | C2 | H13 | 90.0° | 60.0° |
| C39 | C1 | C2 | H17 | 90.0° | 60.0° |
| C39 | C1 | C2 | H19 | 90.0° | 180.0° |
| C2 | C1 | H7 | H11 | 90.0° | 120.0° |
| C1 | C2 | H13 | H17 | 90.0° | 120.0° |
| C1 | C2 | H13 | H19 | 90.0° | 120.0° |
| C1 | C2 | H17 | H19 | 90.0° | 120.0° |
| C01 | C3 | C4 | H23 | 90.0° | 120.0° |
| C01 | C3 | C4 | H25 | 90.0° | 120.0° |
| C01 | C3 | C4 | C5 | 90.0° | 180.0° |
| C01 | C3 | H23 | H25 | 90.0° | 120.0° |
| C01 | C3 | C4 | H29 | 90.0° | 60.0° |
| C01 | C3 | C4 | H31 | 90.0° | 59.9° |
| C3 | C4 | C5 | H29 | 90.0° | 120.0° |
| C3 | C4 | C5 | H31 | 90.0° | 120.1° |
| C4 | C3 | H23 | H25 | 90.0° | 119.9° |
| C3 | C4 | H29 | H31 | 90.0° | 120.0° |
| C3 | C4 | C5 | H67 | 90.0° | 59.9° |
| C3 | C4 | C5 | H82 | 90.0° | 180.0° |
| C3 | C4 | C5 | H83 | 90.0° | 60.0° |
| C5 | C4 | C3 | H23 | 90.0° | 60.0° |
| C5 | C4 | C3 | H25 | 90.0° | 60.0° |
| C5 | C4 | H29 | H31 | 90.0° | 120.0° |
| C4 | C5 | H67 | H82 | 90.0° | 120.1° |
| C4 | C5 | H67 | H83 | 90.0° | 120.0° |
| C4 | C5 | H82 | H83 | 90.0° | 119.9° |
| H7 | C1 | C2 | H13 | 90.0° | 180.0° |
| H7 | C1 | C2 | H17 | 90.0° | 60.0° |
| H7 | C1 | C2 | H19 | 90.0° | 60.0° |
| H11 | C1 | C2 | H13 | 90.0° | 60.0° |
| H11 | C1 | C2 | H17 | 90.0° | 180.0° |
| H11 | C1 | C2 | H19 | 90.0° | 60.0° |
| H13 | C2 | H17 | H19 | 90.0° | 120.1° |
| H23 | C3 | C4 | H29 | 90.0° | NaN° |
| H23 | C3 | C4 | H31 | 90.0° | 60.1° |
| H25 | C3 | C4 | H29 | 90.0° | 60.0° |
| H25 | C3 | C4 | H31 | 90.0° | 180.0° |
| H29 | C4 | C5 | H67 | 90.0° | 60.1° |
| H29 | C4 | C5 | H82 | 90.0° | 60.0° |
| H29 | C4 | C5 | H83 | 90.0° | 180.0° |
| H31 | C4 | C5 | H67 | 90.0° | NaN° |
| H31 | C4 | C5 | H82 | 90.0° | 59.9° |
| H31 | C4 | C5 | H83 | 90.0° | 60.0° |
| H67 | C5 | H82 | H83 | 90.0° | 120.0° |
