Q5S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O54 | C53 | sing | 1.43Å | 1.40Å | |
| O56 | C55 | sing | 1.43Å | 1.41Å | |
| C53 | C52 | sing | 1.53Å | 1.52Å | |
| O58 | C57 | sing | 1.43Å | 1.41Å | |
| C55 | C57 | sing | 1.53Å | 1.48Å | |
| C55 | C52 | sing | 1.53Å | 1.53Å | |
| C57 | C59 | sing | 1.53Å | 1.47Å | |
| C52 | O51 | sing | 1.43Å | 1.46Å | |
| O51 | C50 | sing | 1.43Å | 1.46Å | |
| C59 | C50 | sing | 1.53Å | 1.53Å | |
| C59 | N60 | sing | 1.47Å | 1.47Å | |
| O63 | C61 | doub | 1.21Å | 1.39Å | |
| C50 | O49 | sing | 1.43Å | 1.41Å | |
| N60 | C61 | sing | 1.35Å | 1.26Å | |
| C61 | C62 | sing | 1.51Å | 1.54Å | |
| O49 | P46 | sing | 1.61Å | 1.66Å | |
| O44 | P42 | doub | 1.48Å | 1.51Å | |
| P46 | O47 | doub | 1.48Å | 1.51Å | |
| P46 | O45 | sing | 1.61Å | 1.66Å | |
| P46 | O48 | sing | 1.61Å | 1.51Å | |
| O45 | P42 | sing | 1.61Å | 1.66Å | |
| P42 | O43 | sing | 1.61Å | 1.51Å | |
| P42 | O41 | sing | 1.61Å | 1.67Å | |
| O41 | C40 | sing | 1.43Å | 1.43Å | |
| C40 | C39 | sing | 1.51Å | 1.54Å | |
| C39 | C37 | doub | 1.31Å | 1.34Å | |
| C37 | C38 | sing | 1.51Å | 1.53Å | |
| C37 | C36 | sing | 1.51Å | 1.54Å | |
| C36 | C35 | sing | 1.53Å | 1.55Å | |
| C35 | C34 | sing | 1.51Å | 1.56Å | |
| C34 | C32 | doub | 1.31Å | 1.35Å | |
| C31 | C32 | sing | 1.51Å | 1.55Å | |
| C31 | C30 | sing | 1.53Å | 1.57Å | |
| C32 | C33 | sing | 1.51Å | 1.52Å | |
| C30 | C29 | sing | 1.51Å | 1.55Å | |
| C29 | C27 | doub | 1.31Å | 1.35Å | |
| C27 | C28 | sing | 1.51Å | 1.53Å | |
| C27 | C26 | sing | 1.51Å | 1.54Å | |
| C26 | C25 | sing | 1.53Å | 1.55Å | |
| C25 | C24 | sing | 1.51Å | 1.52Å | |
| C24 | C22 | doub | 1.31Å | 1.34Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C22 | C21 | sing | 1.51Å | 1.54Å | |
| C21 | C20 | sing | 1.53Å | 1.56Å | |
| C20 | C19 | sing | 1.51Å | 1.54Å | |
| C19 | C17 | doub | 1.31Å | 1.34Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | C16 | sing | 1.51Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C15 | C14 | sing | 1.51Å | 1.54Å | |
| C14 | C12 | doub | 1.31Å | 1.33Å | |
| C02 | C03 | sing | 1.51Å | 1.52Å | |
| C02 | C04 | doub | 1.31Å | 1.32Å | |
| C05 | C04 | sing | 1.51Å | 1.54Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C06 | C07 | sing | 1.51Å | 1.55Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C09 | sing | 1.51Å | 1.54Å | |
| C07 | C09 | doub | 1.31Å | 1.33Å | |
| C07 | C08 | sing | 1.51Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.08Å | 1.08Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.08Å | 1.08Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.08Å | 1.08Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H44 | sing | 1.09Å | 1.10Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C29 | H47 | sing | 1.08Å | 1.08Å | |
| C30 | H48 | sing | 1.09Å | 1.10Å | |
| C30 | H49 | sing | 1.09Å | 1.10Å | |
| C31 | H50 | sing | 1.09Å | 1.10Å | |
| C31 | H51 | sing | 1.09Å | 1.10Å | |
| C33 | H52 | sing | 1.09Å | 1.10Å | |
| C33 | H53 | sing | 1.09Å | 1.10Å | |
| C33 | H54 | sing | 1.09Å | 1.10Å | |
| C34 | H55 | sing | 1.08Å | 1.08Å | |
| C35 | H56 | sing | 1.09Å | 1.10Å | |
| C35 | H57 | sing | 1.09Å | 1.10Å | |
| C36 | H58 | sing | 1.09Å | 1.10Å | |
| C36 | H59 | sing | 1.09Å | 1.10Å | |
| C38 | H60 | sing | 1.09Å | 1.10Å | |
| C38 | H61 | sing | 1.09Å | 1.10Å | |
| C38 | H62 | sing | 1.09Å | 1.10Å | |
| C39 | H63 | sing | 1.08Å | 1.08Å | |
| C40 | H64 | sing | 1.09Å | 1.10Å | |
| C40 | H65 | sing | 1.09Å | 1.10Å | |
| C50 | H66 | sing | 1.09Å | 1.10Å | |
| C52 | H67 | sing | 1.09Å | 1.10Å | |
| C53 | H68 | sing | 1.09Å | 1.10Å | |
| C53 | H69 | sing | 1.09Å | 1.10Å | |
| C55 | H70 | sing | 1.09Å | 1.10Å | |
| C57 | H71 | sing | 1.09Å | 1.10Å | |
| C59 | H72 | sing | 1.09Å | 1.10Å | |
| C62 | H73 | sing | 1.09Å | 1.10Å | |
| C62 | H74 | sing | 1.09Å | 1.10Å | |
| C62 | H75 | sing | 1.09Å | 1.10Å | |
| N60 | H76 | sing | 0.97Å | 1.00Å | |
| O43 | H77 | sing | 0.97Å | 0.95Å | |
| O48 | H78 | sing | 0.97Å | 0.95Å | |
| O54 | H79 | sing | 0.97Å | 0.95Å | |
| O56 | H80 | sing | 0.97Å | 0.95Å | |
| O58 | H81 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O54 | C53 | C52 | 106.7° | 109.5° |
| O54 | C53 | H68 | 110.2° | 109.5° |
| O54 | C53 | H69 | 110.2° | 109.5° |
| C53 | O54 | H79 | 109.5° | 114.0° |
| O56 | C55 | C57 | 110.6° | 109.5° |
| O56 | C55 | C52 | 108.8° | 109.5° |
| O56 | C55 | H70 | 108.9° | 109.6° |
| C55 | O56 | H80 | 109.5° | 114.0° |
| C53 | C52 | C55 | 109.1° | 109.5° |
| C53 | C52 | O51 | 108.8° | 109.5° |
| C53 | C52 | H67 | 108.5° | 109.4° |
| C52 | C53 | H68 | 110.2° | 109.5° |
| C52 | C53 | H69 | 110.2° | 109.4° |
| O58 | C57 | C55 | 108.9° | 109.6° |
| O58 | C57 | C59 | 109.7° | 109.6° |
| O58 | C57 | H71 | 108.6° | 109.6° |
| C57 | O58 | H81 | 109.5° | 114.0° |
| C57 | C55 | C52 | 113.2° | 109.2° |
| C55 | C57 | C59 | 114.0° | 109.0° |
| C57 | C55 | H70 | 108.0° | 109.5° |
| C55 | C57 | H71 | 107.7° | 109.5° |
| C55 | C52 | O51 | 112.8° | 109.4° |
| C55 | C52 | H67 | 108.3° | 109.5° |
| C52 | C55 | H70 | 107.3° | 109.5° |
| C57 | C59 | C50 | 111.8° | 109.2° |
| C57 | C59 | N60 | 110.7° | 109.5° |
| C59 | C57 | H71 | 107.7° | 109.5° |
| C57 | C59 | H72 | 108.9° | 109.5° |
| C52 | O51 | C50 | 111.8° | 114.1° |
| O51 | C52 | H67 | 109.2° | 109.4° |
| O51 | C50 | C59 | 111.7° | 109.4° |
| O51 | C50 | O49 | 107.1° | 109.5° |
| O51 | C50 | H66 | 110.4° | 109.5° |
| C50 | C59 | N60 | 108.0° | 109.5° |
| C59 | C50 | O49 | 107.0° | 109.5° |
| C59 | C50 | H66 | 109.5° | 109.5° |
| C50 | C59 | H72 | 108.3° | 109.5° |
| C59 | N60 | C61 | 120.7° | 120.0° |
| N60 | C59 | H72 | 109.0° | 109.6° |
| C59 | N60 | H76 | 119.6° | 120.0° |
| O63 | C61 | N60 | 120.0° | 120.0° |
| O63 | C61 | C62 | 119.6° | 120.0° |
| C50 | O49 | P46 | 120.3° | 123.0° |
| O49 | C50 | H66 | 111.1° | 109.5° |
| N60 | C61 | C62 | 120.5° | 120.0° |
| C61 | N60 | H76 | 119.7° | 120.0° |
| C61 | C62 | H73 | 109.5° | 109.5° |
| C61 | C62 | H74 | 109.4° | 109.5° |
| C61 | C62 | H75 | 109.5° | 109.4° |
| O49 | P46 | O47 | 109.6° | 109.4° |
| O49 | P46 | O45 | 110.0° | 109.5° |
| O49 | P46 | O48 | 110.2° | 109.5° |
| O44 | P42 | O45 | 109.1° | 109.5° |
| O44 | P42 | O43 | 110.6° | 109.5° |
| O44 | P42 | O41 | 111.8° | 109.5° |
| O47 | P46 | O45 | 108.1° | 109.5° |
| O47 | P46 | O48 | 109.7° | 109.4° |
| O45 | P46 | O48 | 109.2° | 109.5° |
| P46 | O45 | P42 | 121.3° | 134.0° |
| P46 | O48 | H78 | 109.5° | 114.0° |
| O45 | P42 | O43 | 107.3° | 109.5° |
| O45 | P42 | O41 | 107.1° | 109.5° |
| O43 | P42 | O41 | 110.8° | 109.5° |
| P42 | O43 | H77 | 109.5° | 114.0° |
| P42 | O41 | C40 | 118.1° | 123.0° |
| O41 | C40 | C39 | 105.8° | 109.5° |
| O41 | C40 | H64 | 110.4° | 109.4° |
| O41 | C40 | H65 | 110.4° | 109.5° |
| C40 | C39 | C37 | 120.1° | 120.0° |
| C40 | C39 | H63 | 120.0° | 120.0° |
| C39 | C40 | H64 | 110.4° | 109.5° |
| C39 | C40 | H65 | 110.4° | 109.5° |
| C39 | C37 | C38 | 119.8° | 120.0° |
| C39 | C37 | C36 | 119.8° | 120.0° |
| C37 | C39 | H63 | 120.0° | 120.0° |
| C38 | C37 | C36 | 120.4° | 120.0° |
| C37 | C38 | H60 | 109.5° | 109.5° |
| C37 | C38 | H61 | 109.5° | 109.5° |
| C37 | C38 | H62 | 109.5° | 109.4° |
| C37 | C36 | C35 | 110.3° | 109.5° |
| C37 | C36 | H58 | 109.3° | 109.5° |
| C37 | C36 | H59 | 109.2° | 109.4° |
| C36 | C35 | C34 | 114.2° | 109.5° |
| C36 | C35 | H56 | 108.3° | 109.4° |
| C36 | C35 | H57 | 108.3° | 109.5° |
| C35 | C36 | H58 | 109.3° | 109.5° |
| C35 | C36 | H59 | 109.3° | 109.5° |
| C35 | C34 | C32 | 116.8° | 120.0° |
| C35 | C34 | H55 | 121.6° | 120.0° |
| C34 | C35 | H56 | 108.3° | 109.5° |
| C34 | C35 | H57 | 108.3° | 109.5° |
| C34 | C32 | C31 | 119.1° | 120.0° |
| C34 | C32 | C33 | 121.3° | 120.0° |
| C32 | C34 | H55 | 121.6° | 120.0° |
| C32 | C31 | C30 | 114.8° | 109.5° |
| C31 | C32 | C33 | 119.6° | 120.0° |
| C32 | C31 | H50 | 108.1° | 109.5° |
| C32 | C31 | H51 | 108.2° | 109.5° |
| C31 | C30 | C29 | 108.6° | 109.5° |
| C31 | C30 | H48 | 109.7° | 109.5° |
| C31 | C30 | H49 | 109.7° | 109.5° |
| C30 | C31 | H50 | 108.1° | 109.5° |
| C30 | C31 | H51 | 108.1° | 109.4° |
| C32 | C33 | H52 | 109.5° | 109.5° |
| C32 | C33 | H53 | 109.5° | 109.5° |
| C32 | C33 | H54 | 109.5° | 109.5° |
| C30 | C29 | C27 | 124.1° | 120.0° |
| C30 | C29 | H47 | 118.0° | 120.0° |
| C29 | C30 | H48 | 109.7° | 109.5° |
| C29 | C30 | H49 | 109.7° | 109.4° |
| C29 | C27 | C28 | 119.5° | 120.0° |
| C29 | C27 | C26 | 122.0° | 120.0° |
| C27 | C29 | H47 | 118.0° | 120.0° |
| C28 | C27 | C26 | 118.5° | 120.0° |
| C27 | C28 | H44 | 109.5° | 109.4° |
| C27 | C28 | H45 | 109.5° | 109.5° |
| C27 | C28 | H46 | 109.4° | 109.5° |
| C27 | C26 | C25 | 108.7° | 109.5° |
| C27 | C26 | H42 | 109.6° | 109.5° |
| C27 | C26 | H43 | 109.6° | 109.5° |
| C26 | C25 | C24 | 109.2° | 109.4° |
| C26 | C25 | H40 | 109.6° | 109.5° |
| C26 | C25 | H41 | 109.5° | 109.5° |
| C25 | C26 | H42 | 109.7° | 109.5° |
| C25 | C26 | H43 | 109.6° | 109.4° |
| C25 | C24 | C22 | 122.1° | 120.0° |
| C25 | C24 | H39 | 119.0° | 120.0° |
| C24 | C25 | H40 | 109.6° | 109.5° |
| C24 | C25 | H41 | 109.5° | 109.4° |
| C24 | C22 | C23 | 118.4° | 120.0° |
| C24 | C22 | C21 | 122.8° | 120.0° |
| C22 | C24 | H39 | 119.0° | 120.0° |
| C23 | C22 | C21 | 118.8° | 120.0° |
| C22 | C23 | H36 | 109.5° | 109.5° |
| C22 | C23 | H37 | 109.5° | 109.5° |
| C22 | C23 | H38 | 109.5° | 109.4° |
| C22 | C21 | C20 | 109.9° | 109.4° |
| C22 | C21 | H34 | 109.4° | 109.5° |
| C22 | C21 | H35 | 109.4° | 109.5° |
| C21 | C20 | C19 | 113.1° | 109.5° |
| C21 | C20 | H32 | 108.6° | 109.5° |
| C21 | C20 | H33 | 108.6° | 109.5° |
| C20 | C21 | H34 | 109.4° | 109.5° |
| C20 | C21 | H35 | 109.3° | 109.4° |
| C20 | C19 | C17 | 120.9° | 120.0° |
| C20 | C19 | H31 | 119.5° | 120.0° |
| C19 | C20 | H32 | 108.6° | 109.5° |
| C19 | C20 | H33 | 108.6° | 109.4° |
| C19 | C17 | C18 | 119.5° | 120.0° |
| C19 | C17 | C16 | 120.9° | 120.0° |
| C17 | C19 | H31 | 119.6° | 119.9° |
| C18 | C17 | C16 | 119.6° | 120.0° |
| C17 | C18 | H28 | 109.5° | 109.5° |
| C17 | C18 | H29 | 109.5° | 109.5° |
| C17 | C18 | H30 | 109.5° | 109.5° |
| C17 | C16 | C15 | 111.9° | 109.5° |
| C17 | C16 | H26 | 108.9° | 109.5° |
| C17 | C16 | H27 | 108.9° | 109.4° |
| C16 | C15 | C14 | 113.8° | 109.5° |
| C16 | C15 | H24 | 108.4° | 109.5° |
| C16 | C15 | H25 | 108.4° | 109.4° |
| C15 | C16 | H26 | 108.8° | 109.5° |
| C15 | C16 | H27 | 108.9° | 109.4° |
| C01 | C02 | C03 | 119.5° | 120.0° |
| C01 | C02 | C04 | 122.4° | 120.0° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.4° | 109.5° |
| C15 | C14 | C12 | 120.8° | 120.0° |
| C15 | C14 | H23 | 119.6° | 120.0° |
| C14 | C15 | H24 | 108.4° | 109.5° |
| C14 | C15 | H25 | 108.4° | 109.5° |
| C14 | C12 | C11 | 120.9° | 120.0° |
| C14 | C12 | C13 | 119.3° | 120.0° |
| C12 | C14 | H23 | 119.6° | 120.0° |
| C03 | C02 | C04 | 118.1° | 120.0° |
| C02 | C03 | H6 | 109.5° | 109.4° |
| C02 | C03 | H7 | 109.5° | 109.5° |
| C02 | C03 | H8 | 109.5° | 109.5° |
| C02 | C04 | C05 | 124.3° | 120.0° |
| C02 | C04 | H9 | 117.8° | 120.0° |
| C04 | C05 | C06 | 112.4° | 109.5° |
| C05 | C04 | H9 | 117.8° | 120.0° |
| C04 | C05 | H10 | 108.7° | 109.4° |
| C04 | C05 | H11 | 108.7° | 109.5° |
| C05 | C06 | C07 | 116.7° | 109.5° |
| C06 | C05 | H10 | 108.7° | 109.4° |
| C06 | C05 | H11 | 108.7° | 109.5° |
| C05 | C06 | H12 | 107.7° | 109.4° |
| C05 | C06 | H13 | 107.6° | 109.5° |
| C06 | C07 | C09 | 121.6° | 120.0° |
| C06 | C07 | C08 | 121.5° | 120.0° |
| C07 | C06 | H12 | 107.6° | 109.5° |
| C07 | C06 | H13 | 107.7° | 109.5° |
| C11 | C12 | C13 | 119.8° | 120.0° |
| C12 | C11 | C10 | 112.7° | 109.5° |
| C12 | C11 | H18 | 108.6° | 109.5° |
| C12 | C11 | H19 | 108.7° | 109.5° |
| C12 | C13 | H20 | 109.5° | 109.4° |
| C12 | C13 | H21 | 109.5° | 109.5° |
| C12 | C13 | H22 | 109.5° | 109.5° |
| C11 | C10 | C09 | 115.6° | 109.5° |
| C11 | C10 | H1 | 107.9° | 109.4° |
| C11 | C10 | H2 | 107.9° | 109.5° |
| C10 | C11 | H18 | 108.7° | 109.5° |
| C10 | C11 | H19 | 108.6° | 109.5° |
| C10 | C09 | C07 | 122.5° | 120.0° |
| C09 | C10 | H1 | 107.9° | 109.5° |
| C09 | C10 | H2 | 107.9° | 109.5° |
| C10 | C09 | H17 | 118.8° | 120.0° |
| C09 | C07 | C08 | 116.9° | 120.0° |
| C07 | C09 | H17 | 118.8° | 120.0° |
| C07 | C08 | H14 | 109.5° | 109.5° |
| C07 | C08 | H15 | 109.4° | 109.5° |
| C07 | C08 | H16 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.4° |
| H4 | C01 | H5 | 109.4° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H6 | C03 | H8 | 109.5° | 109.4° |
| H7 | C03 | H8 | 109.5° | 109.5° |
| H10 | C05 | H11 | 109.5° | 109.5° |
| H12 | C06 | H13 | 109.5° | 109.5° |
| H14 | C08 | H15 | 109.5° | 109.5° |
| H14 | C08 | H16 | 109.5° | 109.4° |
| H15 | C08 | H16 | 109.4° | 109.4° |
| H18 | C11 | H19 | 109.5° | 109.4° |
| H20 | C13 | H21 | 109.5° | 109.4° |
| H20 | C13 | H22 | 109.5° | 109.5° |
| H21 | C13 | H22 | 109.4° | 109.5° |
| H24 | C15 | H25 | 109.5° | 109.4° |
| H26 | C16 | H27 | 109.5° | 109.4° |
| H28 | C18 | H29 | 109.5° | 109.5° |
| H28 | C18 | H30 | 109.4° | 109.5° |
| H29 | C18 | H30 | 109.5° | 109.4° |
| H32 | C20 | H33 | 109.5° | 109.5° |
| H34 | C21 | H35 | 109.4° | 109.5° |
| H36 | C23 | H37 | 109.5° | 109.5° |
| H36 | C23 | H38 | 109.5° | 109.4° |
| H37 | C23 | H38 | 109.5° | 109.5° |
| H40 | C25 | H41 | 109.5° | 109.5° |
| H42 | C26 | H43 | 109.5° | 109.4° |
| H44 | C28 | H45 | 109.5° | 109.5° |
| H44 | C28 | H46 | 109.4° | 109.4° |
| H45 | C28 | H46 | 109.5° | 109.5° |
| H48 | C30 | H49 | 109.4° | 109.5° |
| H50 | C31 | H51 | 109.5° | 109.4° |
| H52 | C33 | H53 | 109.5° | 109.4° |
| H52 | C33 | H54 | 109.5° | 109.4° |
| H53 | C33 | H54 | 109.5° | 109.5° |
| H56 | C35 | H57 | 109.4° | 109.5° |
| H58 | C36 | H59 | 109.5° | 109.4° |
| H60 | C38 | H61 | 109.5° | 109.5° |
| H60 | C38 | H62 | 109.4° | 109.5° |
| H61 | C38 | H62 | 109.5° | 109.5° |
| H64 | C40 | H65 | 109.4° | 109.5° |
| H68 | C53 | H69 | 109.5° | 109.4° |
| H73 | C62 | H74 | 109.5° | 109.5° |
| H73 | C62 | H75 | 109.5° | 109.4° |
| H74 | C62 | H75 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O54 | C53 | C52 | H68 | 119.6° | 120.1° |
| O54 | C53 | C52 | H69 | 119.6° | 120.0° |
| O54 | C53 | C52 | C55 | 98.2° | 175.1° |
| O54 | C53 | C52 | O51 | 25.2° | 65.0° |
| O54 | C53 | C52 | H67 | 143.9° | 55.0° |
| O54 | C53 | H68 | H69 | 121.3° | 120.0° |
| O56 | C55 | C52 | C53 | 67.7° | 62.5° |
| O56 | C55 | C57 | O58 | 68.8° | 63.2° |
| O56 | C55 | C57 | C52 | 122.3° | 119.9° |
| O56 | C55 | C57 | H70 | 119.1° | 120.2° |
| O56 | C55 | C52 | H70 | 117.7° | 120.2° |
| O56 | C55 | C57 | C59 | 168.3° | 176.9° |
| O56 | C55 | C52 | O51 | 171.2° | 177.5° |
| O56 | C55 | C52 | H67 | 50.2° | 57.6° |
| O56 | C55 | C57 | H71 | 48.8° | 57.0° |
| C53 | C52 | C55 | C57 | 169.0° | 177.6° |
| C53 | C52 | C55 | O51 | 121.1° | 120.0° |
| C53 | C52 | C55 | H67 | 117.9° | 120.0° |
| C53 | C52 | O51 | H67 | 118.2° | 120.0° |
| C53 | C52 | O51 | C50 | 174.9° | 178.8° |
| C52 | C53 | H68 | H69 | 121.3° | 119.9° |
| C53 | C52 | C55 | H70 | 50.0° | 57.7° |
| C52 | C53 | O54 | H79 | 180.0° | 180.0° |
| O58 | C57 | C55 | C59 | 122.9° | 119.9° |
| O58 | C57 | C55 | H71 | 117.6° | 120.3° |
| O58 | C57 | C55 | C52 | 168.9° | 176.9° |
| O58 | C57 | C59 | H71 | 118.1° | 120.3° |
| O58 | C57 | C59 | C50 | 171.4° | 176.9° |
| O58 | C57 | C59 | N60 | 68.1° | 63.3° |
| O58 | C57 | C55 | H70 | 50.3° | 56.9° |
| O58 | C57 | C59 | H72 | 51.8° | 56.9° |
| C57 | C55 | C52 | H70 | 119.0° | 119.9° |
| C55 | C57 | C59 | H71 | 119.5° | 119.8° |
| C57 | C55 | C52 | O51 | 47.9° | 57.6° |
| C55 | C57 | C59 | C50 | 49.0° | 57.0° |
| C55 | C57 | C59 | N60 | 169.5° | 176.9° |
| C57 | C55 | C52 | H67 | 73.1° | 62.3° |
| C55 | C57 | C59 | H72 | 70.7° | 62.9° |
| C57 | C55 | O56 | H80 | 180.0° | 180.0° |
| C55 | C57 | O58 | H81 | 180.0° | 59.9° |
| C52 | C55 | C57 | C59 | 46.0° | 57.0° |
| C55 | C52 | O51 | H67 | 120.5° | 120.0° |
| C55 | C52 | O51 | C50 | 53.7° | 61.2° |
| C55 | C52 | C53 | H68 | 21.3° | 55.0° |
| C55 | C52 | C53 | H69 | 142.2° | 64.9° |
| C52 | C55 | C57 | H71 | 73.5° | 62.8° |
| C52 | C55 | O56 | H80 | 55.2° | 60.3° |
| C57 | C59 | C50 | O51 | 54.3° | 57.6° |
| C57 | C59 | C50 | N60 | 122.0° | 119.9° |
| C57 | C59 | C50 | H72 | 120.0° | 119.9° |
| C57 | C59 | N60 | H72 | 119.8° | 120.2° |
| C57 | C59 | C50 | O49 | 62.6° | 62.4° |
| C57 | C59 | N60 | C61 | 140.2° | 155.0° |
| C57 | C59 | C50 | H66 | 176.9° | 177.6° |
| C59 | C57 | C55 | H70 | 72.6° | 63.0° |
| C57 | C59 | N60 | H76 | 39.8° | 25.0° |
| C59 | C57 | O58 | H81 | 54.6° | 179.5° |
| C52 | O51 | C50 | C59 | 56.9° | 61.2° |
| C52 | O51 | C50 | O49 | 59.9° | 58.8° |
| C52 | O51 | C50 | H66 | 179.0° | 178.9° |
| O51 | C52 | C53 | H68 | 144.8° | 175.0° |
| O51 | C52 | C53 | H69 | 94.3° | 55.0° |
| O51 | C52 | C55 | H70 | 71.1° | 62.3° |
| O51 | C50 | C59 | O49 | 116.9° | 120.0° |
| O51 | C50 | C59 | H66 | 122.6° | 120.0° |
| O51 | C50 | C59 | N60 | 176.3° | 177.5° |
| O51 | C50 | O49 | H66 | 120.6° | 120.1° |
| O51 | C50 | O49 | P46 | 120.4° | 90.0° |
| C50 | O51 | C52 | H67 | 66.9° | 58.8° |
| O51 | C50 | C59 | H72 | 65.7° | 62.3° |
| C50 | C59 | N60 | H72 | 117.5° | 120.1° |
| C59 | C50 | O49 | H66 | 119.5° | 120.0° |
| C50 | C59 | N60 | C61 | 97.1° | 85.3° |
| C59 | C50 | O49 | P46 | 119.7° | 150.1° |
| C50 | C59 | C57 | H71 | 70.5° | 62.9° |
| C50 | C59 | N60 | H76 | 82.9° | 94.7° |
| C59 | N60 | C61 | O63 | 0.2° | 0.1° |
| N60 | C59 | C50 | O49 | 59.4° | 57.5° |
| C59 | N60 | C61 | H76 | 180.0° | 180.0° |
| C59 | N60 | C61 | C62 | 180.0° | 180.0° |
| N60 | C59 | C50 | H66 | 61.1° | 62.5° |
| N60 | C59 | C57 | H71 | 50.0° | 57.0° |
| O63 | C61 | N60 | C62 | 179.8° | 180.0° |
| O63 | C61 | C62 | H73 | 0.0° | 180.0° |
| O63 | C61 | C62 | H74 | 120.0° | 60.0° |
| O63 | C61 | C62 | H75 | 120.0° | 60.0° |
| O63 | C61 | N60 | H76 | 179.9° | 180.0° |
| C50 | O49 | P46 | O47 | 17.2° | 55.0° |
| C50 | O49 | P46 | O45 | 101.6° | 175.0° |
| C50 | O49 | P46 | O48 | 138.0° | 64.9° |
| O49 | C50 | C59 | H72 | 177.4° | 177.7° |
| C61 | N60 | C59 | H72 | 20.4° | 34.8° |
| N60 | C61 | C62 | H73 | 179.8° | 0.1° |
| N60 | C61 | C62 | H74 | 59.8° | 120.0° |
| N60 | C61 | C62 | H75 | 60.2° | 120.0° |
| C61 | C62 | H73 | H74 | 120.0° | 120.1° |
| C61 | C62 | H73 | H75 | 120.0° | 120.0° |
| C61 | C62 | H74 | H75 | 120.0° | 120.0° |
| C62 | C61 | N60 | H76 | 0.0° | 0.0° |
| O49 | P46 | O47 | O45 | 120.0° | 120.0° |
| O49 | P46 | O47 | O48 | 121.1° | 120.0° |
| O49 | P46 | O45 | O48 | 121.0° | 120.1° |
| O49 | P46 | O45 | P42 | 57.8° | 160.0° |
| P46 | O49 | C50 | H66 | 0.2° | 30.0° |
| O49 | P46 | O48 | H78 | 120.7° | 60.0° |
| O44 | P42 | O45 | P46 | 90.6° | 39.9° |
| O44 | P42 | O45 | O43 | 119.8° | 120.0° |
| O44 | P42 | O45 | O41 | 121.2° | 120.0° |
| O44 | P42 | O43 | O41 | 124.5° | 120.0° |
| O44 | P42 | O41 | C40 | 178.9° | 55.0° |
| O44 | P42 | O43 | H77 | 0.0° | 180.0° |
| O47 | P46 | O45 | O48 | 119.3° | 120.0° |
| O47 | P46 | O45 | P42 | 177.5° | 40.0° |
| O47 | P46 | O48 | H78 | 0.0° | 180.0° |
| P46 | O45 | P42 | O43 | 29.2° | 80.0° |
| P46 | O45 | P42 | O41 | 148.3° | 160.0° |
| O45 | P46 | O48 | H78 | 118.3° | 60.0° |
| O48 | P46 | O45 | P42 | 63.2° | 79.9° |
| O45 | P42 | O43 | O41 | 116.6° | 120.0° |
| O45 | P42 | O41 | C40 | 59.4° | 175.0° |
| O45 | P42 | O43 | H77 | 118.9° | 60.0° |
| O43 | P42 | O41 | C40 | 57.3° | 65.0° |
| P42 | O41 | C40 | C39 | 93.2° | 180.0° |
| P42 | O41 | C40 | H64 | 147.3° | 60.1° |
| P42 | O41 | C40 | H65 | 26.2° | 60.0° |
| O41 | P42 | O43 | H77 | 124.5° | 60.0° |
| O41 | C40 | C39 | H64 | 119.4° | 119.9° |
| O41 | C40 | C39 | H65 | 119.4° | 120.0° |
| O41 | C40 | C39 | C37 | 135.7° | 136.5° |
| O41 | C40 | C39 | H63 | 44.4° | 43.6° |
| O41 | C40 | H64 | H65 | 121.7° | 120.0° |
| C40 | C39 | C37 | H63 | 180.0° | 179.9° |
| C40 | C39 | C37 | C38 | 180.0° | 174.1° |
| C40 | C39 | C37 | C36 | 0.1° | 5.8° |
| C39 | C40 | H64 | H65 | 121.7° | 120.0° |
| C39 | C37 | C38 | C36 | 179.9° | 179.9° |
| C39 | C37 | C36 | C35 | 129.0° | 94.2° |
| C39 | C37 | C36 | H58 | 8.9° | 145.7° |
| C39 | C37 | C36 | H59 | 110.9° | 25.7° |
| C39 | C37 | C38 | H60 | 180.0° | 90.1° |
| C39 | C37 | C38 | H61 | 60.0° | 30.0° |
| C39 | C37 | C38 | H62 | 60.0° | 150.0° |
| C37 | C39 | C40 | H64 | 16.2° | 103.5° |
| C37 | C39 | C40 | H65 | 104.9° | 16.5° |
| C38 | C37 | C36 | C35 | 51.2° | 85.7° |
| C38 | C37 | C36 | H58 | 171.3° | 34.4° |
| C38 | C37 | C36 | H59 | 68.9° | 154.3° |
| C37 | C38 | H60 | H61 | 120.0° | 120.0° |
| C37 | C38 | H60 | H62 | 120.0° | 120.0° |
| C37 | C38 | H61 | H62 | 120.0° | 120.0° |
| C38 | C37 | C39 | H63 | 0.0° | 5.9° |
| C37 | C36 | C35 | H58 | 120.1° | 120.1° |
| C37 | C36 | C35 | H59 | 120.1° | 120.0° |
| C37 | C36 | C35 | C34 | 171.0° | 180.0° |
| C37 | C36 | C35 | H56 | 68.3° | 60.0° |
| C37 | C36 | C35 | H57 | 50.3° | 60.0° |
| C37 | C36 | H58 | H59 | 119.6° | 120.0° |
| C36 | C37 | C38 | H60 | 0.2° | 90.0° |
| C36 | C37 | C38 | H61 | 119.9° | 150.0° |
| C36 | C37 | C38 | H62 | 120.1° | 30.0° |
| C36 | C37 | C39 | H63 | 179.9° | 174.1° |
| C36 | C35 | C34 | H56 | 120.7° | 119.9° |
| C36 | C35 | C34 | H57 | 120.7° | 120.0° |
| C36 | C35 | C34 | C32 | 164.6° | 126.5° |
| C36 | C35 | C34 | H55 | 15.4° | 53.6° |
| C36 | C35 | H56 | H57 | 117.8° | 119.9° |
| C35 | C36 | H58 | H59 | 119.7° | 120.0° |
| C35 | C34 | C32 | H55 | 180.0° | 180.0° |
| C35 | C34 | C32 | C31 | 0.0° | 6.4° |
| C35 | C34 | C32 | C33 | 179.9° | 173.5° |
| C34 | C35 | H56 | H57 | 117.8° | 120.1° |
| C34 | C35 | C36 | H58 | 50.9° | 60.0° |
| C34 | C35 | C36 | H59 | 68.9° | 60.0° |
| C34 | C32 | C31 | C33 | 179.9° | 179.9° |
| C34 | C32 | C31 | C30 | 99.4° | 93.4° |
| C34 | C32 | C31 | H50 | 21.4° | 146.5° |
| C34 | C32 | C31 | H51 | 139.8° | 26.6° |
| C34 | C32 | C33 | H52 | 180.0° | 90.0° |
| C34 | C32 | C33 | H53 | 60.0° | 29.9° |
| C34 | C32 | C33 | H54 | 60.0° | 150.0° |
| C32 | C34 | C35 | H56 | 43.9° | 113.6° |
| C32 | C34 | C35 | H57 | 74.7° | 6.4° |
| C32 | C31 | C30 | H50 | 120.8° | 120.0° |
| C32 | C31 | C30 | H51 | 120.8° | 120.0° |
| C32 | C31 | C30 | C29 | 155.7° | 180.0° |
| C32 | C31 | C30 | H48 | 35.8° | 60.0° |
| C32 | C31 | C30 | H49 | 84.5° | 60.0° |
| C32 | C31 | H50 | H51 | 117.6° | 120.0° |
| C31 | C32 | C33 | H52 | 0.1° | 90.1° |
| C31 | C32 | C33 | H53 | 119.9° | 150.0° |
| C31 | C32 | C33 | H54 | 120.1° | 29.9° |
| C31 | C32 | C34 | H55 | 180.0° | 173.6° |
| C30 | C31 | C32 | C33 | 80.6° | 86.5° |
| C31 | C30 | C29 | H48 | 119.9° | 120.1° |
| C31 | C30 | C29 | H49 | 119.9° | 119.9° |
| C31 | C30 | C29 | C27 | 167.2° | 122.6° |
| C31 | C30 | C29 | H47 | 12.8° | 57.5° |
| C31 | C30 | H48 | H49 | 120.4° | 120.0° |
| C30 | C31 | H50 | H51 | 117.6° | 120.0° |
| C33 | C32 | C31 | H50 | 158.6° | 33.6° |
| C33 | C32 | C31 | H51 | 40.1° | 153.5° |
| C32 | C33 | H52 | H53 | 120.0° | 120.0° |
| C32 | C33 | H52 | H54 | 120.0° | 120.1° |
| C32 | C33 | H53 | H54 | 120.0° | 120.1° |
| C33 | C32 | C34 | H55 | 0.1° | 6.5° |
| C30 | C29 | C27 | H47 | 180.0° | 180.0° |
| C30 | C29 | C27 | C28 | 179.3° | 173.7° |
| C30 | C29 | C27 | C26 | 0.7° | 6.3° |
| C29 | C30 | H48 | H49 | 120.4° | 120.0° |
| C29 | C30 | C31 | H50 | 83.6° | 59.9° |
| C29 | C30 | C31 | H51 | 34.9° | 60.0° |
| C29 | C27 | C28 | C26 | 178.6° | 180.0° |
| C29 | C27 | C26 | C25 | 101.3° | 93.3° |
| C29 | C27 | C26 | H42 | 18.6° | 146.7° |
| C29 | C27 | C26 | H43 | 138.8° | 26.7° |
| C29 | C27 | C28 | H44 | 180.0° | 90.1° |
| C29 | C27 | C28 | H45 | 60.0° | 30.0° |
| C29 | C27 | C28 | H46 | 60.0° | 150.0° |
| C27 | C29 | C30 | H48 | 72.9° | 117.4° |
| C27 | C29 | C30 | H49 | 47.3° | 2.6° |
| C28 | C27 | C26 | C25 | 77.3° | 86.7° |
| C28 | C27 | C26 | H42 | 162.8° | 33.4° |
| C28 | C27 | C26 | H43 | 42.6° | 153.4° |
| C27 | C28 | H44 | H45 | 120.0° | 120.0° |
| C27 | C28 | H44 | H46 | 120.0° | 119.9° |
| C27 | C28 | H45 | H46 | 120.0° | 120.0° |
| C28 | C27 | C29 | H47 | 0.7° | 6.3° |
| C27 | C26 | C25 | H42 | 119.9° | 120.1° |
| C27 | C26 | C25 | H43 | 119.9° | 119.9° |
| C27 | C26 | C25 | C24 | 75.5° | 180.0° |
| C27 | C26 | C25 | H40 | 164.5° | 60.0° |
| C27 | C26 | C25 | H41 | 44.5° | 60.1° |
| C27 | C26 | H42 | H43 | 120.3° | 120.0° |
| C26 | C27 | C28 | H44 | 1.3° | 90.0° |
| C26 | C27 | C28 | H45 | 121.4° | 150.0° |
| C26 | C27 | C28 | H46 | 118.6° | 30.0° |
| C26 | C27 | C29 | H47 | 179.3° | 173.7° |
| C26 | C25 | C24 | H40 | 120.0° | 120.0° |
| C26 | C25 | C24 | H41 | 119.9° | 120.0° |
| C26 | C25 | C24 | C22 | 122.2° | 127.0° |
| C26 | C25 | C24 | H39 | 57.8° | 53.0° |
| C26 | C25 | H40 | H41 | 120.1° | 120.0° |
| C25 | C26 | H42 | H43 | 120.4° | 119.9° |
| C25 | C24 | C22 | H39 | 180.0° | 180.0° |
| C25 | C24 | C22 | C23 | 179.8° | 173.5° |
| C25 | C24 | C22 | C21 | 1.1° | 6.6° |
| C24 | C25 | H40 | H41 | 120.1° | 120.0° |
| C24 | C25 | C26 | H42 | 44.4° | 59.9° |
| C24 | C25 | C26 | H43 | 164.6° | 60.0° |
| C24 | C22 | C23 | C21 | 178.8° | 179.9° |
| C24 | C22 | C21 | C20 | 148.6° | 93.4° |
| C24 | C22 | C21 | H34 | 28.5° | 146.6° |
| C24 | C22 | C21 | H35 | 91.3° | 26.6° |
| C24 | C22 | C23 | H36 | 180.0° | 90.0° |
| C24 | C22 | C23 | H37 | 60.0° | 30.0° |
| C24 | C22 | C23 | H38 | 60.0° | 150.0° |
| C22 | C24 | C25 | H40 | 117.8° | 113.0° |
| C22 | C24 | C25 | H41 | 2.3° | 7.0° |
| C23 | C22 | C21 | C20 | 30.1° | 86.7° |
| C23 | C22 | C21 | H34 | 150.2° | 33.3° |
| C23 | C22 | C21 | H35 | 90.0° | 153.4° |
| C22 | C23 | H36 | H37 | 120.0° | 120.0° |
| C22 | C23 | H36 | H38 | 120.0° | 119.9° |
| C22 | C23 | H37 | H38 | 120.0° | 120.0° |
| C23 | C22 | C24 | H39 | 0.2° | 6.5° |
| C22 | C21 | C20 | H34 | 120.1° | 120.0° |
| C22 | C21 | C20 | H35 | 120.1° | 120.0° |
| C22 | C21 | C20 | C19 | 173.4° | 180.0° |
| C22 | C21 | C20 | H32 | 52.8° | 60.0° |
| C22 | C21 | C20 | H33 | 66.0° | 60.0° |
| C22 | C21 | H34 | H35 | 119.8° | 120.0° |
| C21 | C22 | C23 | H36 | 1.2° | 89.9° |
| C21 | C22 | C23 | H37 | 121.2° | 150.0° |
| C21 | C22 | C23 | H38 | 118.8° | 30.0° |
| C21 | C22 | C24 | H39 | 178.9° | 173.4° |
| C21 | C20 | C19 | H32 | 120.5° | 120.0° |
| C21 | C20 | C19 | H33 | 120.6° | 120.0° |
| C21 | C20 | C19 | C17 | 173.6° | 126.4° |
| C21 | C20 | C19 | H31 | 6.4° | 53.5° |
| C21 | C20 | H32 | H33 | 118.3° | 120.1° |
| C20 | C21 | H34 | H35 | 119.8° | 120.0° |
| C20 | C19 | C17 | H31 | 180.0° | 180.0° |
| C20 | C19 | C17 | C18 | 179.9° | 174.5° |
| C20 | C19 | C17 | C16 | 0.2° | 5.4° |
| C19 | C20 | H32 | H33 | 118.3° | 119.9° |
| C19 | C20 | C21 | H34 | 66.5° | 60.0° |
| C19 | C20 | C21 | H35 | 53.3° | 60.0° |
| C19 | C17 | C18 | C16 | 179.8° | 180.0° |
| C19 | C17 | C16 | C15 | 96.7° | 94.7° |
| C19 | C17 | C16 | H26 | 142.9° | 145.2° |
| C19 | C17 | C16 | H27 | 23.6° | 25.2° |
| C19 | C17 | C18 | H28 | 180.0° | 90.0° |
| C19 | C17 | C18 | H29 | 60.0° | 30.0° |
| C19 | C17 | C18 | H30 | 60.0° | 150.0° |
| C17 | C19 | C20 | H32 | 53.1° | 113.5° |
| C17 | C19 | C20 | H33 | 65.8° | 6.4° |
| C18 | C17 | C16 | C15 | 83.0° | 85.2° |
| C18 | C17 | C16 | H26 | 37.3° | 34.8° |
| C18 | C17 | C16 | H27 | 156.6° | 154.8° |
| C17 | C18 | H28 | H29 | 120.0° | 120.0° |
| C17 | C18 | H28 | H30 | 120.0° | 120.0° |
| C17 | C18 | H29 | H30 | 120.0° | 120.0° |
| C18 | C17 | C19 | H31 | 0.1° | 5.5° |
| C17 | C16 | C15 | H26 | 120.4° | 120.1° |
| C17 | C16 | C15 | H27 | 120.4° | 120.0° |
| C17 | C16 | C15 | C14 | 154.6° | 180.0° |
| C17 | C16 | C15 | H24 | 84.8° | 59.9° |
| C17 | C16 | C15 | H25 | 33.9° | 60.0° |
| C17 | C16 | H26 | H27 | 118.9° | 120.0° |
| C16 | C17 | C18 | H28 | 0.3° | 90.1° |
| C16 | C17 | C18 | H29 | 119.8° | 149.9° |
| C16 | C17 | C18 | H30 | 120.2° | 30.0° |
| C16 | C17 | C19 | H31 | 179.8° | 174.6° |
| C16 | C15 | C14 | H24 | 120.6° | 120.1° |
| C16 | C15 | C14 | H25 | 120.6° | 119.9° |
| C16 | C15 | C14 | C12 | 174.9° | 124.2° |
| C16 | C15 | C14 | H23 | 5.1° | 55.9° |
| C16 | C15 | H24 | H25 | 118.0° | 120.0° |
| C15 | C16 | H26 | H27 | 118.9° | 120.0° |
| C01 | C02 | C03 | C04 | 179.3° | 180.0° |
| C01 | C02 | C04 | C05 | 0.0° | 174.9° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 119.9° | 120.0° |
| C01 | C02 | C03 | H6 | 180.0° | 3.3° |
| C01 | C02 | C03 | H7 | 60.0° | 123.3° |
| C01 | C02 | C03 | H8 | 60.0° | 116.6° |
| C01 | C02 | C04 | H9 | 179.9° | 5.0° |
| C15 | C14 | C12 | H23 | 180.0° | 180.0° |
| C15 | C14 | C12 | C11 | 0.4° | 6.3° |
| C15 | C14 | C12 | C13 | 180.0° | 173.7° |
| C14 | C15 | H24 | H25 | 118.0° | 120.0° |
| C14 | C15 | C16 | H26 | 34.2° | 59.9° |
| C14 | C15 | C16 | H27 | 85.1° | 60.0° |
| C14 | C12 | C11 | C13 | 179.6° | 180.0° |
| C14 | C12 | C11 | C10 | 82.6° | 95.1° |
| C14 | C12 | C11 | H18 | 156.9° | 144.9° |
| C14 | C12 | C11 | H19 | 37.9° | 25.0° |
| C14 | C12 | C13 | H20 | 180.0° | 90.0° |
| C14 | C12 | C13 | H21 | 60.0° | 29.9° |
| C14 | C12 | C13 | H22 | 60.0° | 150.0° |
| C12 | C14 | C15 | H24 | 64.5° | 115.8° |
| C12 | C14 | C15 | H25 | 54.3° | 4.2° |
| C03 | C02 | C04 | C05 | 179.2° | 5.1° |
| C03 | C02 | C01 | H3 | 180.0° | 0.0° |
| C03 | C02 | C01 | H4 | 60.0° | 120.0° |
| C03 | C02 | C01 | H5 | 60.0° | 119.9° |
| C02 | C03 | H6 | H7 | 120.0° | 120.0° |
| C02 | C03 | H6 | H8 | 120.0° | 119.9° |
| C02 | C03 | H7 | H8 | 120.0° | 120.0° |
| C03 | C02 | C04 | H9 | 0.8° | 175.0° |
| C02 | C04 | C05 | H9 | 180.0° | 179.9° |
| C02 | C04 | C05 | C06 | 101.8° | 122.6° |
| C04 | C02 | C01 | H3 | 0.8° | 180.0° |
| C04 | C02 | C01 | H4 | 119.3° | 59.9° |
| C04 | C02 | C01 | H5 | 120.8° | 60.1° |
| C04 | C02 | C03 | H6 | 0.7° | 176.7° |
| C04 | C02 | C03 | H7 | 120.8° | 56.7° |
| C04 | C02 | C03 | H8 | 119.3° | 63.4° |
| C02 | C04 | C05 | H10 | 18.6° | 117.5° |
| C02 | C04 | C05 | H11 | 137.8° | 2.5° |
| C04 | C05 | C06 | H10 | 120.4° | 119.9° |
| C04 | C05 | C06 | H11 | 120.4° | 120.1° |
| C04 | C05 | C06 | C07 | 76.0° | 180.0° |
| C04 | C05 | H10 | H11 | 118.6° | 120.0° |
| C04 | C05 | C06 | H12 | 45.0° | 60.1° |
| C04 | C05 | C06 | H13 | 162.9° | 59.9° |
| C05 | C06 | C07 | H12 | 121.1° | 119.9° |
| C05 | C06 | C07 | H13 | 121.0° | 120.1° |
| C05 | C06 | C07 | C09 | 170.1° | 93.1° |
| C05 | C06 | C07 | C08 | 10.4° | 86.9° |
| C06 | C05 | C04 | H9 | 78.2° | 57.3° |
| C06 | C05 | H10 | H11 | 118.7° | 120.0° |
| C05 | C06 | H12 | H13 | 116.7° | 120.0° |
| C06 | C07 | C09 | C10 | 1.5° | 6.5° |
| C06 | C07 | C09 | C08 | 179.5° | 180.0° |
| C07 | C06 | C05 | H10 | 163.6° | 60.0° |
| C07 | C06 | C05 | H11 | 44.4° | 60.0° |
| C07 | C06 | H12 | H13 | 116.7° | 120.0° |
| C06 | C07 | C08 | H14 | 180.0° | 90.0° |
| C06 | C07 | C08 | H15 | 60.0° | 149.9° |
| C06 | C07 | C08 | H16 | 60.0° | 30.0° |
| C06 | C07 | C09 | H17 | 178.5° | 173.4° |
| C12 | C11 | C10 | H18 | 120.5° | 120.0° |
| C12 | C11 | C10 | H19 | 120.5° | 120.1° |
| C12 | C11 | C10 | C09 | 162.0° | 180.0° |
| C12 | C11 | C10 | H1 | 77.1° | 60.0° |
| C12 | C11 | C10 | H2 | 41.1° | 59.9° |
| C12 | C11 | H18 | H19 | 118.5° | 120.0° |
| C11 | C12 | C13 | H20 | 0.4° | 90.0° |
| C11 | C12 | C13 | H21 | 120.4° | 150.0° |
| C11 | C12 | C13 | H22 | 119.6° | 30.0° |
| C11 | C12 | C14 | H23 | 179.6° | 173.7° |
| C13 | C12 | C11 | C10 | 97.8° | 84.9° |
| C13 | C12 | C11 | H18 | 22.7° | 35.1° |
| C13 | C12 | C11 | H19 | 141.7° | 155.0° |
| C12 | C13 | H20 | H21 | 120.0° | 120.0° |
| C12 | C13 | H20 | H22 | 120.0° | 120.0° |
| C12 | C13 | H21 | H22 | 120.0° | 120.0° |
| C13 | C12 | C14 | H23 | 0.0° | 6.3° |
| C11 | C10 | C09 | H1 | 120.9° | 120.0° |
| C11 | C10 | C09 | H2 | 120.9° | 120.1° |
| C11 | C10 | C09 | C07 | 95.5° | 118.8° |
| C11 | C10 | H1 | H2 | 117.3° | 120.0° |
| C11 | C10 | C09 | H17 | 84.5° | 61.1° |
| C10 | C11 | H18 | H19 | 118.5° | 120.0° |
| C10 | C09 | C07 | H17 | 180.0° | 179.9° |
| C10 | C09 | C07 | C08 | 179.0° | 173.5° |
| C09 | C10 | H1 | H2 | 117.2° | 120.0° |
| C09 | C10 | C11 | H18 | 41.5° | 60.0° |
| C09 | C10 | C11 | H19 | 77.5° | 60.0° |
| C07 | C09 | C10 | H1 | 25.3° | 121.2° |
| C07 | C09 | C10 | H2 | 143.6° | 1.2° |
| C09 | C07 | C06 | H12 | 49.1° | 26.8° |
| C09 | C07 | C06 | H13 | 68.9° | 146.8° |
| C09 | C07 | C08 | H14 | 0.5° | 90.0° |
| C09 | C07 | C08 | H15 | 119.5° | 30.1° |
| C09 | C07 | C08 | H16 | 120.5° | 150.0° |
| C08 | C07 | C06 | H12 | 131.5° | 153.2° |
| C08 | C07 | C06 | H13 | 110.6° | 33.2° |
| C07 | C08 | H14 | H15 | 120.0° | 120.1° |
| C07 | C08 | H14 | H16 | 120.0° | 120.0° |
| C07 | C08 | H15 | H16 | 120.0° | 120.0° |
| C08 | C07 | C09 | H17 | 1.0° | 6.6° |
| H1 | C10 | C09 | H17 | 154.7° | 58.9° |
| H1 | C10 | C11 | H18 | 162.4° | 180.0° |
| H1 | C10 | C11 | H19 | 43.4° | 60.0° |
| H2 | C10 | C09 | H17 | 36.4° | 178.8° |
| H2 | C10 | C11 | H18 | 79.3° | 60.0° |
| H2 | C10 | C11 | H19 | 161.7° | 180.0° |
| H3 | C01 | H4 | H5 | 120.0° | 119.9° |
| H6 | C03 | H7 | H8 | 120.0° | 120.0° |
| H9 | C04 | C05 | H10 | 161.4° | 62.6° |
| H9 | C04 | C05 | H11 | 42.2° | 177.4° |
| H10 | C05 | C06 | H12 | 75.4° | 180.0° |
| H10 | C05 | C06 | H13 | 42.5° | 60.0° |
| H11 | C05 | C06 | H12 | 165.4° | 60.0° |
| H11 | C05 | C06 | H13 | 76.7° | 180.0° |
| H14 | C08 | H15 | H16 | 120.0° | 119.9° |
| H20 | C13 | H21 | H22 | 120.0° | 120.0° |
| H23 | C14 | C15 | H24 | 115.5° | 64.2° |
| H23 | C14 | C15 | H25 | 125.7° | 175.8° |
| H24 | C15 | C16 | H26 | 154.8° | NaN° |
| H24 | C15 | C16 | H27 | 35.6° | 60.0° |
| H25 | C15 | C16 | H26 | 86.4° | 60.0° |
| H25 | C15 | C16 | H27 | 154.3° | 180.0° |
| H28 | C18 | H29 | H30 | 119.9° | 120.0° |
| H31 | C19 | C20 | H32 | 126.9° | 66.5° |
| H31 | C19 | C20 | H33 | 114.2° | 173.6° |
| H32 | C20 | C21 | H34 | 172.9° | NaN° |
| H32 | C20 | C21 | H35 | 67.2° | 60.0° |
| H33 | C20 | C21 | H34 | 54.0° | 60.0° |
| H33 | C20 | C21 | H35 | 173.9° | 180.0° |
| H36 | C23 | H37 | H38 | 120.0° | 120.0° |
| H39 | C24 | C25 | H40 | 62.2° | 67.0° |
| H39 | C24 | C25 | H41 | 177.7° | 173.0° |
| H40 | C25 | C26 | H42 | 75.6° | 179.9° |
| H40 | C25 | C26 | H43 | 44.7° | 60.0° |
| H41 | C25 | C26 | H42 | 164.3° | 60.0° |
| H41 | C25 | C26 | H43 | 75.4° | 180.0° |
| H44 | C28 | H45 | H46 | 120.0° | 120.0° |
| H47 | C29 | C30 | H48 | 107.1° | 62.6° |
| H47 | C29 | C30 | H49 | 132.7° | 177.4° |
| H48 | C30 | C31 | H50 | 156.6° | 180.0° |
| H48 | C30 | C31 | H51 | 85.0° | 60.0° |
| H49 | C30 | C31 | H50 | 36.3° | 60.0° |
| H49 | C30 | C31 | H51 | 154.7° | 180.0° |
| H52 | C33 | H53 | H54 | 120.0° | 119.9° |
| H55 | C34 | C35 | H56 | 136.1° | 66.4° |
| H55 | C34 | C35 | H57 | 105.3° | 173.6° |
| H56 | C35 | C36 | H58 | 171.6° | 180.0° |
| H56 | C35 | C36 | H59 | 51.8° | 60.0° |
| H57 | C35 | C36 | H58 | 69.8° | 60.1° |
| H57 | C35 | C36 | H59 | 170.4° | 180.0° |
| H60 | C38 | H61 | H62 | 119.9° | 120.0° |
| H63 | C39 | C40 | H64 | 163.8° | 76.4° |
| H63 | C39 | C40 | H65 | 75.1° | 163.6° |
| H66 | C50 | C59 | H72 | 56.9° | 57.7° |
| H67 | C52 | C53 | H68 | 96.5° | 65.1° |
| H67 | C52 | C53 | H69 | 24.4° | 175.0° |
| H67 | C52 | C55 | H70 | 167.9° | 177.7° |
| H68 | C53 | O54 | H79 | 60.4° | 60.0° |
| H69 | C53 | O54 | H79 | 60.4° | 60.0° |
| H70 | C55 | C57 | H71 | 167.9° | 177.2° |
| H70 | C55 | O56 | H80 | 61.5° | 59.9° |
| H71 | C57 | C59 | H72 | 169.9° | 177.2° |
| H71 | C57 | O58 | H81 | 63.0° | 60.3° |
| H72 | C59 | N60 | H76 | 159.6° | 145.2° |
| H73 | C62 | H74 | H75 | 120.0° | 119.9° |
