YPC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| C35 | C34 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C34 | C33 | sing | 1.53Å | 1.53Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C33 | C32 | sing | 1.53Å | 1.53Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| C32 | C31 | sing | 1.53Å | 1.53Å | |
| C31 | C30 | sing | 1.53Å | 1.53Å | |
| C56 | C55 | sing | 1.53Å | 1.53Å | |
| C55 | C54 | sing | 1.53Å | 1.53Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C30 | C29 | sing | 1.53Å | 1.53Å | |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C54 | C53 | sing | 1.53Å | 1.53Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C53 | C52 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| O17 | C16 | doub | 1.21Å | 1.18Å | |
| O23 | C22 | doub | 1.21Å | 1.18Å | |
| C16 | O18 | sing | 1.34Å | 1.40Å | |
| C52 | C51 | sing | 1.53Å | 1.53Å | |
| C22 | C24 | sing | 1.51Å | 1.52Å | |
| C22 | O21 | sing | 1.34Å | 1.40Å | |
| C50 | C51 | sing | 1.53Å | 1.53Å | |
| C50 | C49 | sing | 1.53Å | 1.53Å | |
| O18 | C19 | sing | 1.45Å | 1.40Å | |
| O21 | C20 | sing | 1.45Å | 1.40Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | C36 | sing | 1.53Å | 1.53Å | |
| C49 | C48 | sing | 1.53Å | 1.53Å | |
| C48 | C47 | sing | 1.53Å | 1.53Å | |
| C36 | S37 | sing | 1.81Å | 1.82Å | |
| C47 | C46 | sing | 1.53Å | 1.53Å | |
| C46 | C45 | sing | 1.53Å | 1.53Å | |
| S37 | C38 | sing | 1.81Å | 1.82Å | |
| C45 | C44 | sing | 1.53Å | 1.53Å | |
| C44 | C43 | sing | 1.53Å | 1.53Å | |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| N40 | C39 | sing | 1.47Å | 1.45Å | |
| N40 | C41 | sing | 1.35Å | 1.45Å | |
| O58 | C57 | doub | 1.21Å | 1.18Å | |
| C39 | C57 | sing | 1.51Å | 1.53Å | |
| C43 | C41 | sing | 1.51Å | 1.53Å | |
| C41 | O42 | doub | 1.21Å | 1.18Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C32 | H21 | sing | 1.09Å | 1.10Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C33 | H23 | sing | 1.09Å | 1.10Å | |
| C33 | H24 | sing | 1.09Å | 1.10Å | |
| C36 | H25 | sing | 1.09Å | 1.10Å | |
| C36 | H26 | sing | 1.09Å | 1.10Å | |
| C39 | H27 | sing | 1.09Å | 1.10Å | |
| C43 | H28 | sing | 1.09Å | 1.10Å | |
| C43 | H29 | sing | 1.09Å | 1.10Å | |
| C44 | H30 | sing | 1.09Å | 1.10Å | |
| C44 | H31 | sing | 1.09Å | 1.10Å | |
| C45 | H32 | sing | 1.09Å | 1.10Å | |
| C45 | H33 | sing | 1.09Å | 1.10Å | |
| C46 | H34 | sing | 1.09Å | 1.10Å | |
| C46 | H35 | sing | 1.09Å | 1.10Å | |
| C51 | H36 | sing | 1.09Å | 1.10Å | |
| C51 | H37 | sing | 1.09Å | 1.10Å | |
| C52 | H38 | sing | 1.09Å | 1.10Å | |
| C52 | H39 | sing | 1.09Å | 1.10Å | |
| C53 | H40 | sing | 1.09Å | 1.10Å | |
| C53 | H41 | sing | 1.09Å | 1.10Å | |
| C54 | H42 | sing | 1.09Å | 1.10Å | |
| C54 | H43 | sing | 1.09Å | 1.10Å | |
| C55 | H44 | sing | 1.09Å | 1.10Å | |
| C55 | H45 | sing | 1.09Å | 1.10Å | |
| C10 | H46 | sing | 1.09Å | 1.10Å | |
| C10 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| C28 | H49 | sing | 1.09Å | 1.10Å | |
| C04 | H50 | sing | 1.09Å | 1.10Å | |
| C04 | H51 | sing | 1.09Å | 1.10Å | |
| C05 | H52 | sing | 1.09Å | 1.10Å | |
| C05 | H53 | sing | 1.09Å | 1.10Å | |
| C06 | H54 | sing | 1.09Å | 1.10Å | |
| C06 | H55 | sing | 1.09Å | 1.10Å | |
| C07 | H56 | sing | 1.09Å | 1.10Å | |
| C07 | H57 | sing | 1.09Å | 1.10Å | |
| C08 | H58 | sing | 1.09Å | 1.10Å | |
| C08 | H59 | sing | 1.09Å | 1.10Å | |
| C09 | H60 | sing | 1.09Å | 1.10Å | |
| C09 | H61 | sing | 1.09Å | 1.10Å | |
| C27 | H62 | sing | 1.09Å | 1.10Å | |
| C27 | H63 | sing | 1.09Å | 1.10Å | |
| C29 | H64 | sing | 1.09Å | 1.10Å | |
| C29 | H65 | sing | 1.09Å | 1.10Å | |
| C30 | H66 | sing | 1.09Å | 1.10Å | |
| C30 | H67 | sing | 1.09Å | 1.10Å | |
| C47 | H68 | sing | 1.09Å | 1.10Å | |
| C47 | H69 | sing | 1.09Å | 1.10Å | |
| C48 | H70 | sing | 1.09Å | 1.10Å | |
| C48 | H71 | sing | 1.09Å | 1.10Å | |
| C49 | H72 | sing | 1.09Å | 1.10Å | |
| C49 | H73 | sing | 1.09Å | 1.10Å | |
| C50 | H74 | sing | 1.09Å | 1.10Å | |
| C50 | H75 | sing | 1.09Å | 1.10Å | |
| C20 | H76 | sing | 1.09Å | 1.10Å | |
| C01 | H77 | sing | 1.09Å | 1.10Å | |
| C01 | H78 | sing | 1.09Å | 1.10Å | |
| C01 | H79 | sing | 1.09Å | 1.10Å | |
| C02 | H80 | sing | 1.09Å | 1.10Å | |
| C02 | H81 | sing | 1.09Å | 1.10Å | |
| C03 | H82 | sing | 1.09Å | 1.10Å | |
| C03 | H83 | sing | 1.09Å | 1.10Å | |
| C34 | H84 | sing | 1.09Å | 1.10Å | |
| C34 | H85 | sing | 1.09Å | 1.10Å | |
| C35 | H86 | sing | 1.09Å | 1.10Å | |
| C35 | H87 | sing | 1.09Å | 1.10Å | |
| C35 | H88 | sing | 1.09Å | 1.10Å | |
| C38 | H89 | sing | 1.09Å | 1.10Å | |
| C38 | H90 | sing | 1.09Å | 1.10Å | |
| C56 | H91 | sing | 1.09Å | 1.10Å | |
| C56 | H92 | sing | 1.09Å | 1.10Å | |
| C56 | H93 | sing | 1.09Å | 1.10Å | |
| N40 | H95 | sing | 0.97Å | 1.00Å | |
| C57 | O1 | sing | 1.34Å | 1.46Å | |
| O1 | H94 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 112.4° | 109.5° |
| C02 | C01 | H77 | 109.5° | 109.5° |
| C02 | C01 | H78 | 109.5° | 109.4° |
| C02 | C01 | H79 | 109.5° | 109.5° |
| C01 | C02 | H80 | 108.7° | 109.5° |
| C01 | C02 | H81 | 108.7° | 109.5° |
| C02 | C03 | C04 | 112.0° | 109.5° |
| C03 | C02 | H80 | 108.7° | 109.4° |
| C03 | C02 | H81 | 108.7° | 109.5° |
| C02 | C03 | H82 | 108.8° | 109.5° |
| C02 | C03 | H83 | 108.8° | 109.4° |
| C03 | C04 | C05 | 112.5° | 109.5° |
| C03 | C04 | H50 | 108.7° | 109.5° |
| C03 | C04 | H51 | 108.7° | 109.5° |
| C04 | C03 | H82 | 108.8° | 109.5° |
| C04 | C03 | H83 | 108.8° | 109.5° |
| C35 | C34 | C33 | 112.3° | 109.4° |
| C35 | C34 | H84 | 108.8° | 109.5° |
| C35 | C34 | H85 | 108.8° | 109.5° |
| C34 | C35 | H86 | 109.5° | 109.4° |
| C34 | C35 | H87 | 109.5° | 109.5° |
| C34 | C35 | H88 | 109.5° | 109.5° |
| C04 | C05 | C06 | 112.7° | 109.5° |
| C05 | C04 | H50 | 108.7° | 109.5° |
| C05 | C04 | H51 | 108.7° | 109.4° |
| C04 | C05 | H52 | 108.7° | 109.4° |
| C04 | C05 | H53 | 108.6° | 109.5° |
| C05 | C06 | C07 | 112.7° | 109.5° |
| C06 | C05 | H52 | 108.6° | 109.5° |
| C06 | C05 | H53 | 108.7° | 109.5° |
| C05 | C06 | H54 | 108.6° | 109.5° |
| C05 | C06 | H55 | 108.7° | 109.5° |
| C34 | C33 | C32 | 112.8° | 109.5° |
| C34 | C33 | H23 | 108.6° | 109.5° |
| C34 | C33 | H24 | 108.6° | 109.5° |
| C33 | C34 | H84 | 108.8° | 109.4° |
| C33 | C34 | H85 | 108.8° | 109.5° |
| C06 | C07 | C08 | 112.9° | 109.5° |
| C07 | C06 | H54 | 108.7° | 109.4° |
| C07 | C06 | H55 | 108.6° | 109.4° |
| C06 | C07 | H56 | 108.6° | 109.4° |
| C06 | C07 | H57 | 108.6° | 109.4° |
| C33 | C32 | C31 | 112.8° | 109.5° |
| C33 | C32 | H21 | 108.6° | 109.5° |
| C33 | C32 | H22 | 108.6° | 109.5° |
| C32 | C33 | H23 | 108.6° | 109.5° |
| C32 | C33 | H24 | 108.6° | 109.5° |
| C07 | C08 | C09 | 113.1° | 109.5° |
| C08 | C07 | H56 | 108.6° | 109.5° |
| C08 | C07 | H57 | 108.6° | 109.5° |
| C07 | C08 | H58 | 108.6° | 109.5° |
| C07 | C08 | H59 | 108.5° | 109.5° |
| C32 | C31 | C30 | 112.3° | 109.5° |
| C32 | C31 | H19 | 108.7° | 109.5° |
| C32 | C31 | H20 | 108.7° | 109.5° |
| C31 | C32 | H21 | 108.6° | 109.4° |
| C31 | C32 | H22 | 108.6° | 109.5° |
| C31 | C30 | C29 | 112.4° | 109.5° |
| C30 | C31 | H19 | 108.8° | 109.5° |
| C30 | C31 | H20 | 108.7° | 109.5° |
| C31 | C30 | H66 | 108.7° | 109.4° |
| C31 | C30 | H67 | 108.7° | 109.5° |
| C56 | C55 | C54 | 112.4° | 109.5° |
| C56 | C55 | H44 | 108.7° | 109.5° |
| C56 | C55 | H45 | 108.8° | 109.5° |
| C55 | C56 | H91 | 109.5° | 109.5° |
| C55 | C56 | H92 | 109.5° | 109.5° |
| C55 | C56 | H93 | 109.5° | 109.5° |
| C55 | C54 | C53 | 112.6° | 109.5° |
| C55 | C54 | H42 | 108.7° | 109.5° |
| C55 | C54 | H43 | 108.7° | 109.5° |
| C54 | C55 | H44 | 108.7° | 109.4° |
| C54 | C55 | H45 | 108.7° | 109.4° |
| C08 | C09 | C10 | 111.9° | 109.5° |
| C09 | C08 | H58 | 108.6° | 109.4° |
| C09 | C08 | H59 | 108.6° | 109.4° |
| C08 | C09 | H60 | 108.9° | 109.4° |
| C08 | C09 | H61 | 108.9° | 109.4° |
| C10 | C11 | C12 | 112.7° | 109.5° |
| C11 | C10 | C09 | 111.5° | 109.5° |
| C10 | C11 | H1 | 108.7° | 109.5° |
| C10 | C11 | H2 | 108.7° | 109.4° |
| C11 | C10 | H46 | 109.0° | 109.5° |
| C11 | C10 | H47 | 108.9° | 109.5° |
| C11 | C12 | C13 | 111.5° | 109.5° |
| C12 | C11 | H1 | 108.6° | 109.5° |
| C12 | C11 | H2 | 108.7° | 109.5° |
| C11 | C12 | H3 | 109.0° | 109.5° |
| C11 | C12 | H4 | 109.0° | 109.5° |
| C09 | C10 | H46 | 108.9° | 109.4° |
| C09 | C10 | H47 | 109.0° | 109.5° |
| C10 | C09 | H60 | 108.8° | 109.5° |
| C10 | C09 | H61 | 108.9° | 109.5° |
| C30 | C29 | C28 | 113.3° | 109.5° |
| C30 | C29 | H64 | 108.5° | 109.4° |
| C30 | C29 | H65 | 108.5° | 109.5° |
| C29 | C30 | H66 | 108.7° | 109.4° |
| C29 | C30 | H67 | 108.7° | 109.5° |
| C29 | C28 | C27 | 113.1° | 109.5° |
| C29 | C28 | H48 | 108.5° | 109.5° |
| C29 | C28 | H49 | 108.5° | 109.4° |
| C28 | C29 | H64 | 108.5° | 109.5° |
| C28 | C29 | H65 | 108.5° | 109.5° |
| C12 | C13 | C14 | 112.1° | 109.5° |
| C13 | C12 | H3 | 108.9° | 109.4° |
| C13 | C12 | H4 | 109.0° | 109.5° |
| C12 | C13 | H5 | 108.8° | 109.4° |
| C12 | C13 | H6 | 108.8° | 109.5° |
| C13 | C14 | C15 | 111.8° | 109.5° |
| C14 | C13 | H5 | 108.8° | 109.5° |
| C14 | C13 | H6 | 108.8° | 109.5° |
| C13 | C14 | H7 | 108.9° | 109.4° |
| C13 | C14 | H8 | 108.9° | 109.5° |
| C14 | C15 | C16 | 111.6° | 109.5° |
| C15 | C14 | H7 | 108.9° | 109.5° |
| C15 | C14 | H8 | 108.9° | 109.5° |
| C14 | C15 | H9 | 108.9° | 109.4° |
| C14 | C15 | H10 | 108.9° | 109.5° |
| C54 | C53 | C52 | 111.9° | 109.5° |
| C54 | C53 | H40 | 108.9° | 109.5° |
| C54 | C53 | H41 | 108.9° | 109.5° |
| C53 | C54 | H42 | 108.7° | 109.5° |
| C53 | C54 | H43 | 108.7° | 109.4° |
| C28 | C27 | C26 | 112.1° | 109.4° |
| C27 | C28 | H48 | 108.6° | 109.5° |
| C27 | C28 | H49 | 108.6° | 109.4° |
| C28 | C27 | H62 | 108.8° | 109.5° |
| C28 | C27 | H63 | 108.8° | 109.4° |
| C27 | C26 | C25 | 111.8° | 109.5° |
| C27 | C26 | H17 | 108.9° | 109.5° |
| C27 | C26 | H18 | 108.9° | 109.5° |
| C26 | C27 | H62 | 108.8° | 109.5° |
| C26 | C27 | H63 | 108.8° | 109.5° |
| C53 | C52 | C51 | 112.7° | 109.5° |
| C53 | C52 | H38 | 108.7° | 109.5° |
| C53 | C52 | H39 | 108.6° | 109.5° |
| C52 | C53 | H40 | 108.8° | 109.4° |
| C52 | C53 | H41 | 108.8° | 109.5° |
| C15 | C16 | O17 | 119.7° | 120.0° |
| C15 | C16 | O18 | 119.8° | 120.0° |
| C16 | C15 | H9 | 108.9° | 109.5° |
| C16 | C15 | H10 | 108.9° | 109.5° |
| C26 | C25 | C24 | 112.0° | 109.5° |
| C26 | C25 | H15 | 108.8° | 109.5° |
| C26 | C25 | H16 | 108.9° | 109.4° |
| C25 | C26 | H17 | 108.9° | 109.4° |
| C25 | C26 | H18 | 108.9° | 109.5° |
| C25 | C24 | C22 | 111.1° | 109.5° |
| C25 | C24 | H13 | 109.0° | 109.5° |
| C25 | C24 | H14 | 109.0° | 109.5° |
| C24 | C25 | H15 | 108.8° | 109.5° |
| C24 | C25 | H16 | 108.8° | 109.4° |
| O17 | C16 | O18 | 120.5° | 120.0° |
| O23 | C22 | C24 | 119.8° | 120.0° |
| O23 | C22 | O21 | 120.0° | 120.0° |
| C16 | O18 | C19 | 114.7° | 117.0° |
| C52 | C51 | C50 | 112.9° | 109.5° |
| C52 | C51 | H36 | 108.6° | 109.5° |
| C52 | C51 | H37 | 108.6° | 109.5° |
| C51 | C52 | H38 | 108.7° | 109.4° |
| C51 | C52 | H39 | 108.7° | 109.5° |
| C24 | C22 | O21 | 120.2° | 120.0° |
| C22 | C24 | H13 | 109.0° | 109.5° |
| C22 | C24 | H14 | 109.1° | 109.4° |
| C22 | O21 | C20 | 114.1° | 117.0° |
| C51 | C50 | C49 | 111.7° | 109.5° |
| C50 | C51 | H36 | 108.6° | 109.5° |
| C50 | C51 | H37 | 108.6° | 109.5° |
| C51 | C50 | H74 | 108.9° | 109.4° |
| C51 | C50 | H75 | 108.9° | 109.5° |
| C50 | C49 | C48 | 113.1° | 109.5° |
| C50 | C49 | H72 | 108.5° | 109.5° |
| C50 | C49 | H73 | 108.6° | 109.4° |
| C49 | C50 | H74 | 108.9° | 109.5° |
| C49 | C50 | H75 | 108.9° | 109.5° |
| O18 | C19 | C20 | 108.0° | 109.5° |
| O18 | C19 | H11 | 109.8° | 109.4° |
| O18 | C19 | H12 | 109.9° | 109.5° |
| O21 | C20 | C19 | 107.0° | 109.5° |
| O21 | C20 | C36 | 107.3° | 109.5° |
| O21 | C20 | H76 | 111.2° | 109.5° |
| C19 | C20 | C36 | 112.7° | 109.5° |
| C20 | C19 | H11 | 109.9° | 109.5° |
| C20 | C19 | H12 | 109.8° | 109.5° |
| C19 | C20 | H76 | 109.3° | 109.5° |
| C20 | C36 | S37 | 109.7° | 109.5° |
| C20 | C36 | H25 | 109.4° | 109.4° |
| C20 | C36 | H26 | 109.4° | 109.5° |
| C36 | C20 | H76 | 109.3° | 109.5° |
| C49 | C48 | C47 | 111.4° | 109.5° |
| C49 | C48 | H70 | 109.0° | 109.5° |
| C49 | C48 | H71 | 109.0° | 109.5° |
| C48 | C49 | H72 | 108.6° | 109.5° |
| C48 | C49 | H73 | 108.6° | 109.5° |
| C48 | C47 | C46 | 113.2° | 109.5° |
| C48 | C47 | H68 | 108.5° | 109.4° |
| C48 | C47 | H69 | 108.5° | 109.5° |
| C47 | C48 | H70 | 109.0° | 109.4° |
| C47 | C48 | H71 | 109.0° | 109.5° |
| C36 | S37 | C38 | 109.2° | 103.0° |
| S37 | C36 | H25 | 109.4° | 109.5° |
| S37 | C36 | H26 | 109.4° | 109.5° |
| C47 | C46 | C45 | 111.5° | 109.5° |
| C47 | C46 | H34 | 109.0° | 109.4° |
| C47 | C46 | H35 | 109.0° | 109.5° |
| C46 | C47 | H68 | 108.5° | 109.5° |
| C46 | C47 | H69 | 108.5° | 109.5° |
| C46 | C45 | C44 | 113.0° | 109.5° |
| C46 | C45 | H32 | 108.6° | 109.5° |
| C46 | C45 | H33 | 108.6° | 109.4° |
| C45 | C46 | H34 | 109.0° | 109.5° |
| C45 | C46 | H35 | 108.9° | 109.4° |
| S37 | C38 | C39 | 109.8° | 109.4° |
| S37 | C38 | H89 | 109.4° | 109.5° |
| S37 | C38 | H90 | 109.4° | 109.5° |
| C45 | C44 | C43 | 112.2° | 109.5° |
| C45 | C44 | H30 | 108.8° | 109.5° |
| C45 | C44 | H31 | 108.8° | 109.5° |
| C44 | C45 | H32 | 108.6° | 109.5° |
| C44 | C45 | H33 | 108.6° | 109.5° |
| C44 | C43 | C41 | 112.4° | 109.4° |
| C44 | C43 | H28 | 108.7° | 109.4° |
| C44 | C43 | H29 | 108.7° | 109.5° |
| C43 | C44 | H30 | 108.8° | 109.4° |
| C43 | C44 | H31 | 108.8° | 109.5° |
| C38 | C39 | N40 | 113.5° | 109.4° |
| C38 | C39 | C57 | 112.4° | 109.5° |
| C38 | C39 | H27 | 104.7° | 109.5° |
| C39 | C38 | H89 | 109.4° | 109.4° |
| C39 | C38 | H90 | 109.4° | 109.5° |
| C39 | N40 | C41 | 120.4° | 120.0° |
| N40 | C39 | C57 | 115.0° | 109.5° |
| N40 | C39 | H27 | 105.4° | 109.5° |
| C39 | N40 | H95 | 119.8° | 120.0° |
| N40 | C41 | C43 | 120.0° | 119.9° |
| N40 | C41 | O42 | 119.8° | 120.0° |
| C41 | N40 | H95 | 119.8° | 120.0° |
| O58 | C57 | C39 | 120.1° | 120.0° |
| O58 | C57 | O1 | 121.1° | 120.0° |
| C57 | C39 | H27 | 104.6° | 109.4° |
| C39 | C57 | O1 | 118.9° | 120.0° |
| C43 | C41 | O42 | 120.2° | 120.0° |
| C41 | C43 | H28 | 108.8° | 109.5° |
| C41 | C43 | H29 | 108.7° | 109.5° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.4° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.4° |
| H13 | C24 | H14 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
| H17 | C26 | H18 | 109.5° | 109.5° |
| H19 | C31 | H20 | 109.5° | 109.4° |
| H21 | C32 | H22 | 109.5° | 109.4° |
| H23 | C33 | H24 | 109.5° | 109.4° |
| H25 | C36 | H26 | 109.5° | 109.4° |
| H28 | C43 | H29 | 109.5° | 109.5° |
| H30 | C44 | H31 | 109.5° | 109.5° |
| H32 | C45 | H33 | 109.4° | 109.4° |
| H34 | C46 | H35 | 109.5° | 109.5° |
| H36 | C51 | H37 | 109.5° | 109.4° |
| H38 | C52 | H39 | 109.4° | 109.5° |
| H40 | C53 | H41 | 109.4° | 109.4° |
| H42 | C54 | H43 | 109.5° | 109.4° |
| H44 | C55 | H45 | 109.5° | 109.5° |
| H46 | C10 | H47 | 109.5° | 109.5° |
| H48 | C28 | H49 | 109.5° | 109.5° |
| H50 | C04 | H51 | 109.5° | 109.5° |
| H52 | C05 | H53 | 109.4° | 109.5° |
| H54 | C06 | H55 | 109.5° | 109.5° |
| H56 | C07 | H57 | 109.5° | 109.5° |
| H58 | C08 | H59 | 109.5° | 109.5° |
| H60 | C09 | H61 | 109.5° | 109.5° |
| H62 | C27 | H63 | 109.5° | 109.5° |
| H64 | C29 | H65 | 109.5° | 109.5° |
| H66 | C30 | H67 | 109.4° | 109.5° |
| H68 | C47 | H69 | 109.5° | 109.5° |
| H70 | C48 | H71 | 109.5° | 109.5° |
| H72 | C49 | H73 | 109.5° | 109.5° |
| H74 | C50 | H75 | 109.4° | 109.5° |
| H77 | C01 | H78 | 109.5° | 109.5° |
| H77 | C01 | H79 | 109.5° | 109.5° |
| H78 | C01 | H79 | 109.5° | 109.5° |
| H80 | C02 | H81 | 109.5° | 109.5° |
| H82 | C03 | H83 | 109.5° | 109.5° |
| H84 | C34 | H85 | 109.4° | 109.5° |
| H86 | C35 | H87 | 109.4° | 109.4° |
| H86 | C35 | H88 | 109.5° | 109.5° |
| H87 | C35 | H88 | 109.5° | 109.5° |
| H89 | C38 | H90 | 109.5° | 109.5° |
| H91 | C56 | H92 | 109.5° | 109.4° |
| H91 | C56 | H93 | 109.5° | 109.4° |
| H92 | C56 | H93 | 109.5° | 109.4° |
| C57 | O1 | H94 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H80 | 120.4° | 120.0° |
| C01 | C02 | C03 | H81 | 120.4° | 120.1° |
| C01 | C02 | C03 | C04 | 175.4° | 180.0° |
| C02 | C01 | H77 | H78 | 120.0° | 120.0° |
| C02 | C01 | H77 | H79 | 120.0° | 120.0° |
| C02 | C01 | H78 | H79 | 120.0° | 120.0° |
| C01 | C02 | H80 | H81 | 118.7° | 120.0° |
| C01 | C02 | C03 | H82 | 64.2° | 60.0° |
| C01 | C02 | C03 | H83 | 55.0° | 60.0° |
| C02 | C03 | C04 | H82 | 120.4° | 120.0° |
| C02 | C03 | C04 | H83 | 120.4° | 120.0° |
| C02 | C03 | C04 | C05 | 157.3° | 180.0° |
| C02 | C03 | C04 | H50 | 36.9° | 60.0° |
| C02 | C03 | C04 | H51 | 82.3° | 60.1° |
| C03 | C02 | C01 | H77 | 180.0° | 60.0° |
| C03 | C02 | C01 | H78 | 60.0° | 60.1° |
| C03 | C02 | C01 | H79 | 60.0° | 180.0° |
| C03 | C02 | H80 | H81 | 118.6° | 120.0° |
| C02 | C03 | H82 | H83 | 118.8° | 120.0° |
| C03 | C04 | C05 | H50 | 120.5° | 120.0° |
| C03 | C04 | C05 | H51 | 120.5° | 120.0° |
| C03 | C04 | C05 | C06 | 166.3° | 180.0° |
| C03 | C04 | H50 | H51 | 118.7° | 120.0° |
| C03 | C04 | C05 | H52 | 45.8° | 60.0° |
| C03 | C04 | C05 | H53 | 73.2° | 60.0° |
| C04 | C03 | C02 | H80 | 54.9° | 60.0° |
| C04 | C03 | C02 | H81 | 64.2° | 60.0° |
| C04 | C03 | H82 | H83 | 118.8° | 120.1° |
| C35 | C34 | C33 | H84 | 120.4° | 120.0° |
| C35 | C34 | C33 | H85 | 120.4° | 120.0° |
| C35 | C34 | C33 | C32 | 163.1° | 180.0° |
| C35 | C34 | C33 | H23 | 76.4° | 60.0° |
| C35 | C34 | C33 | H24 | 42.6° | 60.0° |
| C35 | C34 | H84 | H85 | 118.7° | 120.1° |
| C34 | C35 | H86 | H87 | 120.0° | 120.0° |
| C34 | C35 | H86 | H88 | 120.0° | 120.0° |
| C34 | C35 | H87 | H88 | 120.0° | 120.1° |
| C04 | C05 | C06 | H52 | 120.5° | 120.0° |
| C04 | C05 | C06 | H53 | 120.5° | 120.0° |
| C04 | C05 | C06 | C07 | 29.1° | 180.0° |
| C05 | C04 | H50 | H51 | 118.6° | 120.0° |
| C04 | C05 | H52 | H53 | 118.5° | 120.0° |
| C04 | C05 | C06 | H54 | 91.4° | 60.0° |
| C04 | C05 | C06 | H55 | 149.6° | 60.0° |
| C05 | C04 | C03 | H82 | 82.3° | 60.0° |
| C05 | C04 | C03 | H83 | 36.9° | 60.0° |
| C05 | C06 | C07 | H54 | 120.5° | 120.0° |
| C05 | C06 | C07 | H55 | 120.5° | 120.0° |
| C05 | C06 | C07 | C08 | 160.4° | 180.0° |
| C06 | C05 | C04 | H50 | 73.3° | 60.0° |
| C06 | C05 | C04 | H51 | 45.8° | 60.0° |
| C06 | C05 | H52 | H53 | 118.5° | 120.0° |
| C05 | C06 | H54 | H55 | 118.5° | 120.0° |
| C05 | C06 | C07 | H56 | 79.1° | 60.0° |
| C05 | C06 | C07 | H57 | 39.8° | 60.0° |
| C34 | C33 | C32 | H23 | 120.5° | 120.0° |
| C34 | C33 | C32 | H24 | 120.5° | 120.0° |
| C34 | C33 | C32 | C31 | 29.9° | 180.0° |
| C34 | C33 | C32 | H21 | 150.4° | 60.0° |
| C34 | C33 | C32 | H22 | 90.6° | 60.0° |
| C34 | C33 | H23 | H24 | 118.5° | 120.0° |
| C33 | C34 | H84 | H85 | 118.7° | 120.0° |
| C33 | C34 | C35 | H86 | 180.0° | 180.0° |
| C33 | C34 | C35 | H87 | 60.0° | 60.1° |
| C33 | C34 | C35 | H88 | 60.0° | 60.0° |
| C06 | C07 | C08 | H56 | 120.5° | 120.0° |
| C06 | C07 | C08 | H57 | 120.5° | 120.0° |
| C06 | C07 | C08 | C09 | 41.8° | 180.0° |
| C07 | C06 | C05 | H52 | 149.6° | 60.0° |
| C07 | C06 | C05 | H53 | 91.4° | 60.0° |
| C07 | C06 | H54 | H55 | 118.5° | 119.9° |
| C06 | C07 | H56 | H57 | 118.4° | 119.9° |
| C06 | C07 | C08 | H58 | 162.3° | 60.0° |
| C06 | C07 | C08 | H59 | 78.8° | 60.0° |
| C33 | C32 | C31 | H21 | 120.5° | 120.1° |
| C33 | C32 | C31 | H22 | 120.5° | 120.0° |
| C33 | C32 | C31 | C30 | 175.0° | 180.0° |
| C33 | C32 | C31 | H19 | 64.6° | 60.0° |
| C33 | C32 | C31 | H20 | 54.6° | 60.0° |
| C33 | C32 | H21 | H22 | 118.5° | 120.0° |
| C32 | C33 | H23 | H24 | 118.5° | 120.0° |
| C32 | C33 | C34 | H84 | 42.7° | 60.0° |
| C32 | C33 | C34 | H85 | 76.4° | 60.0° |
| C07 | C08 | C09 | H58 | 120.6° | 120.0° |
| C07 | C08 | C09 | H59 | 120.5° | 120.0° |
| C07 | C08 | C09 | C10 | 131.2° | 180.0° |
| C08 | C07 | C06 | H54 | 39.9° | 60.0° |
| C08 | C07 | C06 | H55 | 79.1° | 60.0° |
| C08 | C07 | H56 | H57 | 118.4° | 120.0° |
| C07 | C08 | H58 | H59 | 118.3° | 120.0° |
| C07 | C08 | C09 | H60 | 10.8° | 60.0° |
| C07 | C08 | C09 | H61 | 108.5° | 60.0° |
| C32 | C31 | C30 | H19 | 120.4° | 120.0° |
| C32 | C31 | C30 | H20 | 120.4° | 120.0° |
| C32 | C31 | C30 | C29 | 40.2° | 180.0° |
| C32 | C31 | H19 | H20 | 118.7° | 120.0° |
| C31 | C32 | H21 | H22 | 118.5° | 119.9° |
| C31 | C32 | C33 | H23 | 90.6° | 60.0° |
| C31 | C32 | C33 | H24 | 150.4° | 60.0° |
| C32 | C31 | C30 | H66 | 160.7° | 60.0° |
| C32 | C31 | C30 | H67 | 80.3° | 60.0° |
| C31 | C30 | C29 | H66 | 120.5° | 120.0° |
| C31 | C30 | C29 | H67 | 120.5° | 120.0° |
| C31 | C30 | C29 | C28 | 145.1° | 180.0° |
| C30 | C31 | H19 | H20 | 118.7° | 120.0° |
| C30 | C31 | C32 | H21 | 54.5° | 59.9° |
| C30 | C31 | C32 | H22 | 64.5° | 60.0° |
| C31 | C30 | C29 | H64 | 94.4° | 60.0° |
| C31 | C30 | C29 | H65 | 24.5° | 60.0° |
| C31 | C30 | H66 | H67 | 118.6° | 120.0° |
| C56 | C55 | C54 | H44 | 120.4° | 120.0° |
| C56 | C55 | C54 | H45 | 120.4° | 120.0° |
| C56 | C55 | C54 | C53 | 150.2° | 180.0° |
| C56 | C55 | C54 | H42 | 89.3° | 60.0° |
| C56 | C55 | C54 | H43 | 29.8° | 60.0° |
| C56 | C55 | H44 | H45 | 118.7° | 120.1° |
| C55 | C56 | H91 | H92 | 120.0° | 120.1° |
| C55 | C56 | H91 | H93 | 120.0° | 120.0° |
| C55 | C56 | H92 | H93 | 120.0° | 120.0° |
| C55 | C54 | C53 | H42 | 120.4° | 120.1° |
| C55 | C54 | C53 | H43 | 120.4° | 120.0° |
| C55 | C54 | C53 | C52 | 168.5° | 180.0° |
| C55 | C54 | C53 | H40 | 48.2° | 60.0° |
| C55 | C54 | C53 | H41 | 71.1° | 60.0° |
| C55 | C54 | H42 | H43 | 118.6° | 120.0° |
| C54 | C55 | H44 | H45 | 118.7° | 119.9° |
| C54 | C55 | C56 | H91 | 180.0° | 60.0° |
| C54 | C55 | C56 | H92 | 60.0° | 60.0° |
| C54 | C55 | C56 | H93 | 60.0° | 180.0° |
| C08 | C09 | C10 | C11 | 57.3° | 180.0° |
| C08 | C09 | C10 | H60 | 120.4° | 119.9° |
| C08 | C09 | C10 | H61 | 120.4° | 120.0° |
| C08 | C09 | C10 | H46 | 63.0° | 60.1° |
| C08 | C09 | C10 | H47 | 177.5° | 59.9° |
| C09 | C08 | C07 | H56 | 78.8° | 60.0° |
| C09 | C08 | C07 | H57 | 162.3° | 60.0° |
| C09 | C08 | H58 | H59 | 118.3° | 119.9° |
| C08 | C09 | H60 | H61 | 118.9° | 119.9° |
| C10 | C11 | C12 | H1 | 120.5° | 120.0° |
| C10 | C11 | C12 | H2 | 120.5° | 120.0° |
| C11 | C10 | C09 | H46 | 120.3° | 120.0° |
| C11 | C10 | C09 | H47 | 120.3° | 120.0° |
| C10 | C11 | C12 | C13 | 113.0° | 180.0° |
| C10 | C11 | H1 | H2 | 118.5° | 119.9° |
| C10 | C11 | C12 | H3 | 126.8° | 60.0° |
| C10 | C11 | C12 | H4 | 7.4° | 60.0° |
| C11 | C10 | H46 | H47 | 119.1° | 120.0° |
| C11 | C10 | C09 | H60 | 63.1° | 60.0° |
| C11 | C10 | C09 | H61 | 177.7° | 60.0° |
| C12 | C11 | C10 | C09 | 150.2° | 179.9° |
| C11 | C12 | C13 | H3 | 120.3° | 120.0° |
| C11 | C12 | C13 | H4 | 120.3° | 120.1° |
| C11 | C12 | C13 | C14 | 140.1° | NaN° |
| C12 | C11 | H1 | H2 | 118.5° | 120.0° |
| C11 | C12 | H3 | H4 | 119.1° | 120.0° |
| C11 | C12 | C13 | H5 | 99.5° | 60.0° |
| C11 | C12 | C13 | H6 | 19.7° | 59.9° |
| C12 | C11 | C10 | H46 | 29.9° | 60.0° |
| C12 | C11 | C10 | H47 | 89.5° | 60.0° |
| C09 | C10 | C11 | H1 | 29.8° | 60.0° |
| C09 | C10 | C11 | H2 | 89.2° | 60.0° |
| C09 | C10 | H46 | H47 | 119.1° | 120.0° |
| C10 | C09 | C08 | H58 | 108.3° | 59.9° |
| C10 | C09 | C08 | H59 | 10.6° | 60.0° |
| C10 | C09 | H60 | H61 | 118.9° | 120.1° |
| C30 | C29 | C28 | H64 | 120.6° | 120.0° |
| C30 | C29 | C28 | H65 | 120.5° | 120.0° |
| C30 | C29 | C28 | C27 | 0.0° | 180.0° |
| C29 | C30 | C31 | H19 | 80.2° | 60.0° |
| C29 | C30 | C31 | H20 | 160.6° | 60.0° |
| C30 | C29 | C28 | H48 | 120.5° | 60.0° |
| C30 | C29 | C28 | H49 | 120.6° | 60.0° |
| C30 | C29 | H64 | H65 | 118.2° | 120.0° |
| C29 | C30 | H66 | H67 | 118.6° | 120.0° |
| C29 | C28 | C27 | H48 | 120.5° | 120.0° |
| C29 | C28 | C27 | H49 | 120.5° | 119.9° |
| C29 | C28 | C27 | C26 | 141.9° | 180.0° |
| C29 | C28 | H48 | H49 | 118.3° | 120.0° |
| C29 | C28 | C27 | H62 | 97.7° | 60.0° |
| C29 | C28 | C27 | H63 | 21.5° | 60.1° |
| C28 | C29 | H64 | H65 | 118.3° | 120.0° |
| C28 | C29 | C30 | H66 | 24.6° | 60.0° |
| C28 | C29 | C30 | H67 | 94.5° | 60.0° |
| C12 | C13 | C14 | H5 | 120.4° | 120.0° |
| C12 | C13 | C14 | H6 | 120.4° | 120.0° |
| C12 | C13 | C14 | C15 | 113.4° | NaN° |
| C13 | C12 | C11 | H1 | 7.5° | 60.0° |
| C13 | C12 | C11 | H2 | 126.5° | 60.0° |
| C13 | C12 | H3 | H4 | 119.1° | 120.0° |
| C12 | C13 | H5 | H6 | 118.8° | 120.0° |
| C12 | C13 | C14 | H7 | 126.2° | 60.0° |
| C12 | C13 | C14 | H8 | 6.9° | 60.0° |
| C13 | C14 | C15 | H7 | 120.3° | 119.9° |
| C13 | C14 | C15 | H8 | 120.3° | 120.1° |
| C13 | C14 | C15 | C16 | 113.3° | 180.0° |
| C14 | C13 | C12 | H3 | 19.8° | 60.0° |
| C14 | C13 | C12 | H4 | 99.6° | 59.9° |
| C14 | C13 | H5 | H6 | 118.8° | 120.0° |
| C13 | C14 | H7 | H8 | 119.0° | 120.0° |
| C13 | C14 | C15 | H9 | 7.0° | 60.0° |
| C13 | C14 | C15 | H10 | 126.3° | 60.0° |
| C14 | C15 | C16 | H9 | 120.3° | 120.0° |
| C14 | C15 | C16 | H10 | 120.3° | 120.0° |
| C14 | C15 | C16 | O17 | 14.8° | 0.0° |
| C14 | C15 | C16 | O18 | 164.9° | 180.0° |
| C15 | C14 | C13 | H5 | 7.0° | 60.0° |
| C15 | C14 | C13 | H6 | 126.1° | 60.0° |
| C15 | C14 | H7 | H8 | 118.9° | 120.0° |
| C14 | C15 | H9 | H10 | 119.0° | 120.0° |
| C54 | C53 | C52 | H40 | 120.4° | 120.0° |
| C54 | C53 | C52 | H41 | 120.4° | 120.0° |
| C54 | C53 | C52 | C51 | 152.4° | 180.0° |
| C54 | C53 | C52 | H38 | 87.1° | 60.0° |
| C54 | C53 | C52 | H39 | 31.9° | 60.0° |
| C54 | C53 | H40 | H41 | 118.9° | 120.0° |
| C53 | C54 | H42 | H43 | 118.6° | 119.9° |
| C53 | C54 | C55 | H44 | 29.8° | 60.0° |
| C53 | C54 | C55 | H45 | 89.3° | 60.0° |
| C28 | C27 | C26 | H62 | 120.4° | 120.0° |
| C28 | C27 | C26 | H63 | 120.4° | 119.9° |
| C28 | C27 | C26 | C25 | 120.6° | 180.0° |
| C28 | C27 | C26 | H17 | 119.0° | 60.0° |
| C28 | C27 | C26 | H18 | 0.3° | 60.0° |
| C27 | C28 | H48 | H49 | 118.4° | 120.0° |
| C28 | C27 | H62 | H63 | 118.8° | 120.0° |
| C27 | C28 | C29 | H64 | 120.6° | 60.0° |
| C27 | C28 | C29 | H65 | 120.5° | 60.0° |
| C27 | C26 | C25 | H17 | 120.3° | 120.0° |
| C27 | C26 | C25 | H18 | 120.3° | 120.0° |
| C27 | C26 | C25 | C24 | 162.2° | 180.0° |
| C27 | C26 | C25 | H15 | 41.8° | 60.0° |
| C27 | C26 | C25 | H16 | 77.5° | 60.0° |
| C27 | C26 | H17 | H18 | 118.9° | 120.0° |
| C26 | C27 | C28 | H48 | 21.4° | 60.0° |
| C26 | C27 | C28 | H49 | 97.6° | 60.0° |
| C26 | C27 | H62 | H63 | 118.8° | 120.0° |
| C53 | C52 | C51 | H38 | 120.5° | 120.0° |
| C53 | C52 | C51 | H39 | 120.5° | 120.0° |
| C53 | C52 | C51 | C50 | 54.7° | 180.0° |
| C53 | C52 | C51 | H36 | 175.2° | 60.0° |
| C53 | C52 | C51 | H37 | 65.8° | 60.0° |
| C53 | C52 | H38 | H39 | 118.5° | 120.0° |
| C52 | C53 | H40 | H41 | 118.8° | 119.9° |
| C52 | C53 | C54 | H42 | 71.0° | 59.9° |
| C52 | C53 | C54 | H43 | 48.1° | 60.0° |
| C15 | C16 | O17 | O18 | 179.7° | 180.0° |
| C15 | C16 | O18 | C19 | 157.2° | 180.0° |
| C16 | C15 | C14 | H7 | 126.3° | 60.1° |
| C16 | C15 | C14 | H8 | 7.0° | 60.0° |
| C16 | C15 | H9 | H10 | 119.0° | 120.0° |
| C26 | C25 | C24 | H15 | 120.3° | 120.0° |
| C26 | C25 | C24 | H16 | 120.4° | 120.0° |
| C26 | C25 | C24 | C22 | 111.4° | 180.0° |
| C26 | C25 | C24 | H13 | 128.3° | 60.0° |
| C26 | C25 | C24 | H14 | 8.8° | 60.0° |
| C26 | C25 | H15 | H16 | 118.9° | 120.0° |
| C25 | C26 | H17 | H18 | 119.0° | 120.0° |
| C25 | C26 | C27 | H62 | 0.3° | 60.0° |
| C25 | C26 | C27 | H63 | 119.0° | 60.0° |
| C25 | C24 | C22 | O23 | 32.5° | 0.0° |
| C25 | C24 | C22 | H13 | 120.2° | 120.0° |
| C25 | C24 | C22 | H14 | 120.2° | 120.0° |
| C25 | C24 | C22 | O21 | 147.4° | 180.0° |
| C25 | C24 | H13 | H14 | 119.2° | 120.0° |
| C24 | C25 | H15 | H16 | 118.8° | 120.0° |
| C24 | C25 | C26 | H17 | 77.5° | 60.0° |
| C24 | C25 | C26 | H18 | 41.8° | 60.0° |
| O17 | C16 | O18 | C19 | 23.1° | 0.1° |
| O17 | C16 | C15 | H9 | 105.5° | 120.0° |
| O17 | C16 | C15 | H10 | 135.2° | 120.0° |
| O23 | C22 | C24 | O21 | 180.0° | 179.9° |
| O23 | C22 | O21 | C20 | 36.6° | 0.0° |
| O23 | C22 | C24 | H13 | 152.7° | 120.0° |
| O23 | C22 | C24 | H14 | 87.7° | 120.0° |
| C16 | O18 | C19 | C20 | 97.4° | 180.0° |
| O18 | C16 | C15 | H9 | 74.8° | 60.0° |
| O18 | C16 | C15 | H10 | 44.6° | 60.0° |
| C16 | O18 | C19 | H11 | 22.4° | 60.0° |
| C16 | O18 | C19 | H12 | 142.9° | 59.9° |
| C52 | C51 | C50 | H36 | 120.5° | 120.0° |
| C52 | C51 | C50 | H37 | 120.5° | 120.0° |
| C52 | C51 | C50 | C49 | 166.8° | 180.0° |
| C52 | C51 | H36 | H37 | 118.4° | 120.0° |
| C51 | C52 | H38 | H39 | 118.5° | 120.0° |
| C51 | C52 | C53 | H40 | 32.0° | 60.0° |
| C51 | C52 | C53 | H41 | 87.2° | 59.9° |
| C52 | C51 | C50 | H74 | 72.9° | 60.0° |
| C52 | C51 | C50 | H75 | 46.5° | 60.0° |
| C24 | C22 | O21 | C20 | 143.4° | 180.0° |
| C22 | C24 | H13 | H14 | 119.3° | 119.9° |
| C22 | C24 | C25 | H15 | 8.9° | 60.0° |
| C22 | C24 | C25 | H16 | 128.2° | 60.0° |
| C22 | O21 | C20 | C19 | 163.2° | 150.0° |
| C22 | O21 | C20 | C36 | 75.6° | 90.0° |
| O21 | C22 | C24 | H13 | 27.2° | 59.9° |
| O21 | C22 | C24 | H14 | 92.3° | 60.0° |
| C22 | O21 | C20 | H76 | 43.9° | 30.0° |
| C51 | C50 | C49 | H74 | 120.3° | 119.9° |
| C51 | C50 | C49 | H75 | 120.3° | 120.0° |
| C51 | C50 | C49 | C48 | 164.0° | 180.0° |
| C50 | C51 | H36 | H37 | 118.4° | 120.0° |
| C50 | C51 | C52 | H38 | 65.8° | 60.0° |
| C50 | C51 | C52 | H39 | 175.2° | 60.0° |
| C51 | C50 | C49 | H72 | 43.5° | 60.0° |
| C51 | C50 | C49 | H73 | 75.4° | 60.0° |
| C51 | C50 | H74 | H75 | 119.0° | 120.0° |
| C50 | C49 | C48 | H72 | 120.5° | 120.0° |
| C50 | C49 | C48 | H73 | 120.5° | 120.0° |
| C50 | C49 | C48 | C47 | 152.8° | 180.0° |
| C49 | C50 | C51 | H36 | 46.3° | 60.0° |
| C49 | C50 | C51 | H37 | 72.7° | 59.9° |
| C50 | C49 | C48 | H70 | 86.9° | 60.0° |
| C50 | C49 | C48 | H71 | 32.5° | 60.0° |
| C50 | C49 | H72 | H73 | 118.3° | 120.0° |
| C49 | C50 | H74 | H75 | 119.0° | 120.0° |
| O18 | C19 | C20 | O21 | 35.2° | 65.1° |
| O18 | C19 | C20 | H11 | 119.8° | 120.0° |
| O18 | C19 | C20 | H12 | 119.8° | 120.1° |
| O18 | C19 | C20 | C36 | 153.0° | 175.0° |
| O18 | C19 | H11 | H12 | 120.7° | 120.0° |
| O18 | C19 | C20 | H76 | 85.2° | 55.0° |
| O21 | C20 | C19 | C36 | 117.8° | 120.0° |
| O21 | C20 | C19 | H76 | 120.5° | 120.0° |
| O21 | C20 | C36 | H76 | 120.7° | 120.0° |
| O21 | C20 | C36 | S37 | 148.8° | 65.0° |
| O21 | C20 | C19 | H11 | 155.0° | 175.0° |
| O21 | C20 | C19 | H12 | 84.5° | 55.0° |
| O21 | C20 | C36 | H25 | 28.8° | 175.0° |
| O21 | C20 | C36 | H26 | 91.1° | 55.0° |
| C19 | C20 | C36 | H76 | 121.8° | 120.0° |
| C19 | C20 | C36 | S37 | 31.3° | 175.0° |
| C20 | C19 | H11 | H12 | 120.7° | 120.0° |
| C19 | C20 | C36 | H25 | 88.7° | 55.0° |
| C19 | C20 | C36 | H26 | 151.3° | 64.9° |
| C20 | C36 | S37 | H25 | 120.0° | 120.0° |
| C20 | C36 | S37 | H26 | 120.0° | 120.0° |
| C20 | C36 | S37 | C38 | 145.8° | 180.0° |
| C36 | C20 | C19 | H11 | 87.3° | 55.0° |
| C36 | C20 | C19 | H12 | 33.2° | 65.0° |
| C20 | C36 | H25 | H26 | 119.9° | 120.0° |
| C49 | C48 | C47 | H70 | 120.3° | 120.0° |
| C49 | C48 | C47 | H71 | 120.3° | 120.0° |
| C49 | C48 | C47 | C46 | 173.8° | 180.0° |
| C49 | C48 | C47 | H68 | 53.2° | 60.0° |
| C49 | C48 | C47 | H69 | 65.7° | 60.0° |
| C49 | C48 | H70 | H71 | 119.1° | 120.1° |
| C48 | C49 | H72 | H73 | 118.4° | 120.0° |
| C48 | C49 | C50 | H74 | 75.7° | 60.1° |
| C48 | C49 | C50 | H75 | 43.7° | 60.0° |
| C48 | C47 | C46 | H68 | 120.6° | 119.9° |
| C48 | C47 | C46 | H69 | 120.5° | 120.0° |
| C48 | C47 | C46 | C45 | 153.4° | 180.0° |
| C48 | C47 | C46 | H34 | 86.3° | 60.0° |
| C48 | C47 | C46 | H35 | 33.1° | 60.0° |
| C48 | C47 | H68 | H69 | 118.3° | 120.0° |
| C47 | C48 | H70 | H71 | 119.1° | 120.0° |
| C47 | C48 | C49 | H72 | 32.3° | 60.0° |
| C47 | C48 | C49 | H73 | 86.6° | 60.0° |
| C36 | S37 | C38 | C39 | 144.6° | 180.0° |
| S37 | C36 | H25 | H26 | 119.9° | 120.0° |
| S37 | C36 | C20 | H76 | 90.5° | 55.0° |
| C36 | S37 | C38 | H89 | 24.6° | 60.0° |
| C36 | S37 | C38 | H90 | 95.3° | 60.0° |
| C47 | C46 | C45 | H34 | 120.3° | 120.0° |
| C47 | C46 | C45 | H35 | 120.3° | 120.0° |
| C47 | C46 | C45 | C44 | 151.0° | 180.0° |
| C47 | C46 | C45 | H32 | 88.4° | 59.9° |
| C47 | C46 | C45 | H33 | 30.5° | 60.0° |
| C47 | C46 | H34 | H35 | 119.1° | 120.0° |
| C46 | C47 | H68 | H69 | 118.3° | 120.1° |
| C46 | C47 | C48 | H70 | 65.9° | 60.0° |
| C46 | C47 | C48 | H71 | 53.5° | 60.0° |
| C46 | C45 | C44 | H32 | 120.6° | 120.0° |
| C46 | C45 | C44 | H33 | 120.5° | 120.0° |
| C46 | C45 | C44 | C43 | 167.2° | 180.0° |
| C46 | C45 | C44 | H30 | 46.8° | 60.0° |
| C46 | C45 | C44 | H31 | 72.4° | 60.0° |
| C46 | C45 | H32 | H33 | 118.4° | 119.9° |
| C45 | C46 | H34 | H35 | 119.0° | 120.0° |
| C45 | C46 | C47 | H68 | 32.8° | 60.0° |
| C45 | C46 | C47 | H69 | 86.1° | 60.0° |
| S37 | C38 | C39 | H89 | 120.1° | 119.9° |
| S37 | C38 | C39 | H90 | 120.0° | 120.1° |
| S37 | C38 | C39 | N40 | 29.5° | 65.1° |
| S37 | C38 | C39 | C57 | 103.2° | 174.9° |
| C38 | S37 | C36 | H25 | 25.7° | 60.0° |
| C38 | S37 | C36 | H26 | 94.2° | 60.0° |
| S37 | C38 | C39 | H27 | 143.9° | 55.0° |
| S37 | C38 | H89 | H90 | 119.8° | 120.1° |
| C45 | C44 | C43 | H30 | 120.4° | 120.0° |
| C45 | C44 | C43 | H31 | 120.4° | 120.0° |
| C45 | C44 | C43 | C41 | 91.3° | 180.0° |
| C45 | C44 | C43 | H28 | 148.3° | 60.0° |
| C45 | C44 | C43 | H29 | 29.2° | 60.0° |
| C45 | C44 | H30 | H31 | 118.8° | 120.0° |
| C44 | C45 | H32 | H33 | 118.4° | 120.0° |
| C44 | C45 | C46 | H34 | 30.7° | 60.0° |
| C44 | C45 | C46 | H35 | 88.6° | 60.0° |
| C44 | C43 | C41 | N40 | 13.4° | 180.0° |
| C44 | C43 | C41 | H28 | 120.4° | 119.9° |
| C44 | C43 | C41 | H29 | 120.4° | 120.0° |
| C44 | C43 | C41 | O42 | 166.6° | 0.0° |
| C44 | C43 | H28 | H29 | 118.7° | 120.0° |
| C43 | C44 | H30 | H31 | 118.7° | 120.0° |
| C43 | C44 | C45 | H32 | 72.3° | 60.0° |
| C43 | C44 | C45 | H33 | 46.7° | 60.0° |
| C38 | C39 | N40 | C57 | 131.4° | 120.0° |
| C38 | C39 | N40 | H27 | 114.0° | 120.1° |
| C38 | C39 | N40 | C41 | 147.6° | 155.0° |
| C38 | C39 | C57 | O58 | 106.0° | 120.0° |
| C38 | C39 | C57 | H27 | 113.0° | 120.0° |
| C39 | C38 | H89 | H90 | 119.8° | 120.0° |
| C38 | C39 | N40 | H95 | 32.4° | 25.0° |
| C38 | C39 | C57 | O1 | 72.9° | 60.0° |
| C39 | N40 | C41 | H95 | 180.0° | 180.0° |
| N40 | C39 | C57 | O58 | 25.9° | 0.0° |
| N40 | C39 | C57 | H27 | 115.1° | 120.0° |
| C39 | N40 | C41 | C43 | 179.7° | 180.0° |
| C39 | N40 | C41 | O42 | 0.2° | 0.1° |
| N40 | C39 | C38 | H89 | 149.6° | 175.0° |
| N40 | C39 | C38 | H90 | 90.5° | 55.0° |
| N40 | C39 | C57 | O1 | 155.1° | 179.9° |
| C41 | N40 | C39 | C57 | 81.0° | 85.0° |
| N40 | C41 | C43 | O42 | 179.9° | 179.9° |
| C41 | N40 | C39 | H27 | 33.6° | 35.0° |
| N40 | C41 | C43 | H28 | 107.0° | 60.0° |
| N40 | C41 | C43 | H29 | 133.8° | 60.1° |
| O58 | C57 | C39 | O1 | 179.0° | 179.9° |
| O58 | C57 | C39 | H27 | 141.0° | 120.0° |
| O58 | C57 | O1 | H94 | 0.0° | 0.1° |
| C57 | C39 | C38 | H89 | 16.9° | 55.0° |
| C57 | C39 | C38 | H90 | 136.8° | 65.0° |
| C57 | C39 | N40 | H95 | 99.0° | 95.0° |
| C39 | C57 | O1 | H94 | 179.0° | 180.0° |
| C41 | C43 | H28 | H29 | 118.7° | 120.1° |
| C41 | C43 | C44 | H30 | 29.2° | 60.0° |
| C41 | C43 | C44 | H31 | 148.3° | 60.0° |
| C43 | C41 | N40 | H95 | 0.3° | 0.0° |
| O42 | C41 | C43 | H28 | 72.9° | 119.9° |
| O42 | C41 | C43 | H29 | 46.2° | 120.0° |
| O42 | C41 | N40 | H95 | 179.8° | 179.9° |
| H1 | C11 | C12 | H3 | 112.8° | 60.0° |
| H1 | C11 | C12 | H4 | 127.8° | 180.0° |
| H1 | C11 | C10 | H46 | 90.5° | 179.9° |
| H1 | C11 | C10 | H47 | 150.1° | 60.0° |
| H2 | C11 | C12 | H3 | 6.2° | 180.0° |
| H2 | C11 | C12 | H4 | 113.2° | 60.0° |
| H2 | C11 | C10 | H46 | 150.5° | 60.0° |
| H2 | C11 | C10 | H47 | 31.0° | 180.0° |
| H3 | C12 | C13 | H5 | 140.2° | 180.0° |
| H3 | C12 | C13 | H6 | 100.6° | 60.0° |
| H4 | C12 | C13 | H5 | 20.8° | 60.0° |
| H4 | C12 | C13 | H6 | 140.0° | 180.0° |
| H5 | C13 | C14 | H7 | 113.4° | 180.0° |
| H5 | C13 | C14 | H8 | 127.3° | 60.0° |
| H6 | C13 | C14 | H7 | 5.8° | 60.0° |
| H6 | C13 | C14 | H8 | 113.5° | 180.0° |
| H7 | C14 | C15 | H9 | 113.4° | 179.9° |
| H7 | C14 | C15 | H10 | 6.0° | 59.9° |
| H8 | C14 | C15 | H9 | 127.3° | 60.0° |
| H8 | C14 | C15 | H10 | 113.3° | 179.9° |
| H11 | C19 | C20 | H76 | 34.5° | 65.0° |
| H12 | C19 | C20 | H76 | 155.0° | 175.0° |
| H13 | C24 | C25 | H15 | 111.3° | 60.0° |
| H13 | C24 | C25 | H16 | 8.0° | 180.0° |
| H14 | C24 | C25 | H15 | 129.1° | 179.9° |
| H14 | C24 | C25 | H16 | 111.6° | 59.9° |
| H15 | C25 | C26 | H17 | 162.1° | 180.0° |
| H15 | C25 | C26 | H18 | 78.5° | 60.0° |
| H16 | C25 | C26 | H17 | 42.8° | 60.0° |
| H16 | C25 | C26 | H18 | 162.2° | 180.0° |
| H17 | C26 | C27 | H62 | 120.6° | 180.0° |
| H17 | C26 | C27 | H63 | 1.3° | 59.9° |
| H18 | C26 | C27 | H62 | 120.1° | 60.0° |
| H18 | C26 | C27 | H63 | 120.7° | 180.0° |
| H19 | C31 | C32 | H21 | 174.9° | 60.1° |
| H19 | C31 | C32 | H22 | 55.9° | 180.0° |
| H19 | C31 | C30 | H66 | 40.3° | 180.0° |
| H19 | C31 | C30 | H67 | 159.3° | 60.0° |
| H20 | C31 | C32 | H21 | 65.9° | 179.9° |
| H20 | C31 | C32 | H22 | 175.1° | 60.0° |
| H20 | C31 | C30 | H66 | 78.9° | 60.0° |
| H20 | C31 | C30 | H67 | 40.1° | 180.0° |
| H21 | C32 | C33 | H23 | 29.9° | 180.0° |
| H21 | C32 | C33 | H24 | 89.2° | 60.0° |
| H22 | C32 | C33 | H23 | 148.9° | 60.0° |
| H22 | C32 | C33 | H24 | 29.9° | 180.0° |
| H23 | C33 | C34 | H84 | 163.2° | 180.0° |
| H23 | C33 | C34 | H85 | 44.0° | 60.0° |
| H24 | C33 | C34 | H84 | 77.8° | 60.0° |
| H24 | C33 | C34 | H85 | 163.1° | 180.0° |
| H25 | C36 | C20 | H76 | 149.5° | 65.0° |
| H26 | C36 | C20 | H76 | 29.6° | 175.0° |
| H27 | C39 | C38 | H89 | 96.0° | 65.0° |
| H27 | C39 | C38 | H90 | 23.9° | 175.1° |
| H27 | C39 | N40 | H95 | 146.4° | 145.0° |
| H27 | C39 | C57 | O1 | 40.0° | 60.0° |
| H28 | C43 | C44 | H30 | 91.3° | 180.0° |
| H28 | C43 | C44 | H31 | 27.9° | 60.0° |
| H29 | C43 | C44 | H30 | 149.6° | 60.0° |
| H29 | C43 | C44 | H31 | 91.3° | 180.0° |
| H30 | C44 | C45 | H32 | 167.3° | 180.0° |
| H30 | C44 | C45 | H33 | 73.8° | 60.0° |
| H31 | C44 | C45 | H32 | 48.1° | 60.1° |
| H31 | C44 | C45 | H33 | 167.0° | 180.0° |
| H32 | C45 | C46 | H34 | 151.3° | 179.9° |
| H32 | C45 | C46 | H35 | 31.9° | 60.1° |
| H33 | C45 | C46 | H34 | 89.8° | 60.0° |
| H33 | C45 | C46 | H35 | 150.8° | 180.0° |
| H34 | C46 | C47 | H68 | 153.1° | 179.9° |
| H34 | C46 | C47 | H69 | 34.2° | 60.0° |
| H35 | C46 | C47 | H68 | 87.5° | 59.9° |
| H35 | C46 | C47 | H69 | 153.6° | 180.0° |
| H36 | C51 | C52 | H38 | 54.7° | 60.0° |
| H36 | C51 | C52 | H39 | 64.3° | NaN° |
| H36 | C51 | C50 | H74 | 166.6° | 180.0° |
| H36 | C51 | C50 | H75 | 74.1° | 60.0° |
| H37 | C51 | C52 | H38 | 173.7° | 179.9° |
| H37 | C51 | C52 | H39 | 54.7° | 60.0° |
| H37 | C51 | C50 | H74 | 47.6° | 60.0° |
| H37 | C51 | C50 | H75 | 166.9° | 180.0° |
| H38 | C52 | C53 | H40 | 152.5° | 179.9° |
| H38 | C52 | C53 | H41 | 33.3° | 60.0° |
| H39 | C52 | C53 | H40 | 88.5° | 60.0° |
| H39 | C52 | C53 | H41 | 152.3° | 179.9° |
| H40 | C53 | C54 | H42 | 168.6° | 179.9° |
| H40 | C53 | C54 | H43 | 72.3° | 60.0° |
| H41 | C53 | C54 | H42 | 49.3° | 60.1° |
| H41 | C53 | C54 | H43 | 168.4° | 180.0° |
| H42 | C54 | C55 | H44 | 150.3° | 180.0° |
| H42 | C54 | C55 | H45 | 31.1° | 60.0° |
| H43 | C54 | C55 | H44 | 90.6° | 60.0° |
| H43 | C54 | C55 | H45 | 150.2° | 180.0° |
| H44 | C55 | C56 | H91 | 59.6° | 180.0° |
| H44 | C55 | C56 | H92 | 60.4° | 60.0° |
| H44 | C55 | C56 | H93 | 179.6° | 60.0° |
| H45 | C55 | C56 | H91 | 59.6° | 59.9° |
| H45 | C55 | C56 | H92 | 179.6° | 179.9° |
| H45 | C55 | C56 | H93 | 60.4° | 60.1° |
| H46 | C10 | C09 | H60 | 176.6° | 180.0° |
| H46 | C10 | C09 | H61 | 57.3° | 59.9° |
| H47 | C10 | C09 | H60 | 57.2° | 60.0° |
| H47 | C10 | C09 | H61 | 62.1° | 180.0° |
| H48 | C28 | C27 | H62 | 141.7° | 180.0° |
| H48 | C28 | C27 | H63 | 99.0° | 60.0° |
| H48 | C28 | C29 | H64 | 0.1° | 179.9° |
| H48 | C28 | C29 | H65 | 119.0° | 60.0° |
| H49 | C28 | C27 | H62 | 22.8° | 60.0° |
| H49 | C28 | C27 | H63 | 142.0° | 180.0° |
| H49 | C28 | C29 | H64 | 118.8° | 59.9° |
| H49 | C28 | C29 | H65 | 0.0° | 180.0° |
| H50 | C04 | C05 | H52 | 166.2° | 60.0° |
| H50 | C04 | C05 | H53 | 47.3° | 179.9° |
| H50 | C04 | C03 | H82 | 157.2° | 180.0° |
| H50 | C04 | C03 | H83 | 83.5° | 59.9° |
| H51 | C04 | C05 | H52 | 74.7° | 179.9° |
| H51 | C04 | C05 | H53 | 166.3° | 60.0° |
| H51 | C04 | C03 | H82 | 38.1° | 59.9° |
| H51 | C04 | C03 | H83 | 157.4° | 180.0° |
| H52 | C05 | C06 | H54 | 29.1° | 180.0° |
| H52 | C05 | C06 | H55 | 89.9° | 60.0° |
| H53 | C05 | C06 | H54 | 148.1° | 60.0° |
| H53 | C05 | C06 | H55 | 29.1° | 180.0° |
| H54 | C06 | C07 | H56 | 160.4° | 180.0° |
| H54 | C06 | C07 | H57 | 80.7° | 60.1° |
| H55 | C06 | C07 | H56 | 41.3° | 60.1° |
| H55 | C06 | C07 | H57 | 160.3° | 180.0° |
| H56 | C07 | C08 | H58 | 41.8° | 180.0° |
| H56 | C07 | C08 | H59 | 160.7° | 60.0° |
| H57 | C07 | C08 | H58 | 77.1° | 60.0° |
| H57 | C07 | C08 | H59 | 41.8° | 180.0° |
| H58 | C08 | C09 | H60 | 131.4° | 60.0° |
| H58 | C08 | C09 | H61 | 12.1° | 180.0° |
| H59 | C08 | C09 | H60 | 109.7° | 180.0° |
| H59 | C08 | C09 | H61 | 131.0° | 60.1° |
| H64 | C29 | C30 | H66 | 145.2° | 60.0° |
| H64 | C29 | C30 | H67 | 26.1° | 180.0° |
| H65 | C29 | C30 | H66 | 96.0° | 180.0° |
| H65 | C29 | C30 | H67 | 145.0° | 60.0° |
| H68 | C47 | C48 | H70 | 173.5° | 180.0° |
| H68 | C47 | C48 | H71 | 67.0° | 60.0° |
| H69 | C47 | C48 | H70 | 54.6° | 60.0° |
| H69 | C47 | C48 | H71 | 174.0° | 180.0° |
| H70 | C48 | C49 | H72 | 152.5° | 180.0° |
| H70 | C48 | C49 | H73 | 33.6° | 59.9° |
| H71 | C48 | C49 | H72 | 88.0° | 60.0° |
| H71 | C48 | C49 | H73 | 153.1° | 180.0° |
| H72 | C49 | C50 | H74 | 163.8° | 60.0° |
| H72 | C49 | C50 | H75 | 76.9° | 180.0° |
| H73 | C49 | C50 | H74 | 44.9° | 179.9° |
| H73 | C49 | C50 | H75 | 164.2° | 60.0° |
| H77 | C01 | H78 | H79 | 120.0° | 120.0° |
| H77 | C01 | C02 | H80 | 59.5° | 60.0° |
| H77 | C01 | C02 | H81 | 59.6° | 180.0° |
| H78 | C01 | C02 | H80 | 60.5° | 180.0° |
| H78 | C01 | C02 | H81 | 179.6° | 60.0° |
| H79 | C01 | C02 | H80 | 179.6° | 60.0° |
| H79 | C01 | C02 | H81 | 60.4° | 60.0° |
| H80 | C02 | C03 | H82 | 175.3° | 60.0° |
| H80 | C02 | C03 | H83 | 65.4° | 180.0° |
| H81 | C02 | C03 | H82 | 56.2° | 179.9° |
| H81 | C02 | C03 | H83 | 175.5° | 60.0° |
| H84 | C34 | C35 | H86 | 59.5° | 60.1° |
| H84 | C34 | C35 | H87 | 60.4° | 180.0° |
| H84 | C34 | C35 | H88 | 179.5° | 60.0° |
| H85 | C34 | C35 | H86 | 59.6° | 60.0° |
| H85 | C34 | C35 | H87 | 179.5° | 60.0° |
| H85 | C34 | C35 | H88 | 60.4° | 180.0° |
| H86 | C35 | H87 | H88 | 120.0° | 120.0° |
| H91 | C56 | H92 | H93 | 120.0° | 119.9° |
