A1ARJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | C11 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C10 | C09 | doub | 1.31Å | 1.34Å | |
| C08 | C09 | sing | 1.51Å | 1.49Å | |
| C08 | C07 | sing | 1.53Å | 1.54Å | |
| C63 | C62 | sing | 1.53Å | 1.53Å | |
| C62 | C61 | sing | 1.53Å | 1.54Å | |
| C61 | C60 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| C60 | C59 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C52 | C51 | sing | 1.53Å | 1.53Å | |
| C52 | C53 | sing | 1.53Å | 1.53Å | |
| C51 | C50 | sing | 1.53Å | 1.54Å | |
| C48 | C47 | sing | 1.53Å | 1.55Å | |
| C48 | C49 | sing | 1.53Å | 1.54Å | |
| C59 | C58 | sing | 1.53Å | 1.54Å | |
| C06 | C05 | sing | 1.53Å | 1.54Å | |
| C58 | C57 | sing | 1.53Å | 1.55Å | |
| C53 | C54 | sing | 1.51Å | 1.49Å | |
| C47 | C45 | sing | 1.51Å | 1.53Å | |
| C50 | C49 | sing | 1.53Å | 1.55Å | |
| C18 | O19 | doub | 1.21Å | 1.22Å | |
| C18 | O20 | sing | 1.34Å | 1.36Å | |
| O46 | C45 | doub | 1.21Å | 1.22Å | |
| C56 | C57 | sing | 1.53Å | 1.55Å | |
| C56 | C55 | sing | 1.51Å | 1.49Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C45 | O44 | sing | 1.34Å | 1.36Å | |
| C04 | C03 | sing | 1.53Å | 1.54Å | |
| C54 | C55 | doub | 1.31Å | 1.34Å | |
| O20 | C21 | sing | 1.45Å | 1.45Å | |
| C22 | O44 | sing | 1.45Å | 1.44Å | |
| C22 | C21 | sing | 1.53Å | 1.56Å | |
| C22 | C23 | sing | 1.53Å | 1.62Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C23 | O24 | sing | 1.43Å | 1.36Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| O26 | P25 | doub | 1.48Å | 1.49Å | |
| O24 | P25 | sing | 1.61Å | 1.82Å | |
| P25 | O27 | sing | 1.61Å | 1.49Å | |
| P25 | O28 | sing | 1.61Å | 1.68Å | |
| O28 | C29 | sing | 1.43Å | 1.39Å | |
| C29 | C42 | sing | 1.53Å | 1.56Å | |
| C29 | C30 | sing | 1.53Å | 1.56Å | |
| C42 | C40 | sing | 1.53Å | 1.56Å | |
| C42 | O43 | sing | 1.43Å | 1.40Å | |
| O31 | C30 | sing | 1.43Å | 1.40Å | |
| C40 | O41 | sing | 1.43Å | 1.40Å | |
| C40 | C34 | sing | 1.53Å | 1.58Å | |
| C30 | C32 | sing | 1.53Å | 1.56Å | |
| C32 | C34 | sing | 1.53Å | 1.57Å | |
| C32 | O33 | sing | 1.43Å | 1.40Å | |
| C34 | O35 | sing | 1.43Å | 1.34Å | |
| O35 | P36 | sing | 1.61Å | 1.84Å | |
| O39 | P36 | doub | 1.48Å | 1.51Å | |
| O37 | P36 | sing | 1.61Å | 1.51Å | |
| P36 | O38 | sing | 1.61Å | 1.51Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C06 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C08 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.08Å | 1.08Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C01 | H26 | sing | 1.09Å | 1.10Å | |
| C01 | H27 | sing | 1.09Å | 1.10Å | |
| C01 | H28 | sing | 1.09Å | 1.10Å | |
| C07 | H29 | sing | 1.09Å | 1.10Å | |
| C07 | H30 | sing | 1.09Å | 1.10Å | |
| C16 | H31 | sing | 1.09Å | 1.10Å | |
| C16 | H32 | sing | 1.09Å | 1.10Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| C17 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| O27 | H39 | sing | 0.97Å | 0.95Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C30 | H41 | sing | 1.09Å | 1.10Å | |
| O31 | H42 | sing | 0.97Å | 0.95Å | |
| C32 | H43 | sing | 1.09Å | 1.10Å | |
| O33 | H44 | sing | 0.97Å | 0.95Å | |
| C34 | H45 | sing | 1.09Å | 1.10Å | |
| O37 | H46 | sing | 0.97Å | 0.95Å | |
| O38 | H47 | sing | 0.97Å | 0.95Å | |
| C40 | H48 | sing | 1.09Å | 1.10Å | |
| O41 | H49 | sing | 0.97Å | 0.95Å | |
| C42 | H50 | sing | 1.09Å | 1.10Å | |
| O43 | H51 | sing | 0.97Å | 0.95Å | |
| C47 | H52 | sing | 1.09Å | 1.10Å | |
| C47 | H53 | sing | 1.09Å | 1.10Å | |
| C48 | H54 | sing | 1.09Å | 1.10Å | |
| C48 | H55 | sing | 1.09Å | 1.10Å | |
| C49 | H56 | sing | 1.09Å | 1.10Å | |
| C49 | H57 | sing | 1.09Å | 1.10Å | |
| C50 | H58 | sing | 1.09Å | 1.10Å | |
| C50 | H59 | sing | 1.09Å | 1.10Å | |
| C51 | H60 | sing | 1.09Å | 1.10Å | |
| C51 | H61 | sing | 1.09Å | 1.10Å | |
| C52 | H62 | sing | 1.09Å | 1.10Å | |
| C52 | H63 | sing | 1.09Å | 1.10Å | |
| C53 | H64 | sing | 1.09Å | 1.10Å | |
| C53 | H65 | sing | 1.09Å | 1.10Å | |
| C54 | H66 | sing | 1.08Å | 1.08Å | |
| C55 | H67 | sing | 1.08Å | 1.08Å | |
| C56 | H68 | sing | 1.09Å | 1.10Å | |
| C56 | H69 | sing | 1.09Å | 1.10Å | |
| C57 | H70 | sing | 1.09Å | 1.10Å | |
| C57 | H71 | sing | 1.09Å | 1.10Å | |
| C58 | H72 | sing | 1.09Å | 1.10Å | |
| C58 | H73 | sing | 1.09Å | 1.10Å | |
| C59 | H74 | sing | 1.09Å | 1.10Å | |
| C59 | H75 | sing | 1.09Å | 1.10Å | |
| C60 | H76 | sing | 1.09Å | 1.10Å | |
| C60 | H77 | sing | 1.09Å | 1.10Å | |
| C61 | H78 | sing | 1.09Å | 1.10Å | |
| C61 | H79 | sing | 1.09Å | 1.10Å | |
| C62 | H80 | sing | 1.09Å | 1.10Å | |
| C62 | H81 | sing | 1.09Å | 1.10Å | |
| C63 | H82 | sing | 1.09Å | 1.10Å | |
| C63 | H83 | sing | 1.09Å | 1.10Å | |
| C63 | H84 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 115.0° | 109.5° |
| C12 | C13 | C14 | 114.9° | 109.5° |
| C12 | C13 | H2 | 108.1° | 109.4° |
| C12 | C13 | H3 | 108.1° | 109.5° |
| C13 | C12 | H22 | 108.1° | 109.5° |
| C13 | C12 | H23 | 108.1° | 109.4° |
| C12 | C11 | C10 | 117.2° | 109.5° |
| C12 | C11 | H20 | 107.5° | 109.4° |
| C12 | C11 | H21 | 107.5° | 109.5° |
| C11 | C12 | H22 | 108.1° | 109.4° |
| C11 | C12 | H23 | 108.0° | 109.5° |
| C13 | C14 | C15 | 116.3° | 109.5° |
| C14 | C13 | H2 | 108.1° | 109.5° |
| C14 | C13 | H3 | 108.1° | 109.5° |
| C13 | C14 | H24 | 107.7° | 109.5° |
| C13 | C14 | H25 | 107.7° | 109.4° |
| C14 | C15 | C16 | 116.3° | 109.5° |
| C14 | C15 | H4 | 107.8° | 109.5° |
| C14 | C15 | H5 | 107.8° | 109.4° |
| C15 | C14 | H24 | 107.8° | 109.5° |
| C15 | C14 | H25 | 107.7° | 109.4° |
| C11 | C10 | C09 | 125.7° | 120.0° |
| C11 | C10 | H1 | 117.2° | 120.0° |
| C10 | C11 | H20 | 107.5° | 109.5° |
| C10 | C11 | H21 | 107.5° | 109.4° |
| C15 | C16 | C17 | 114.5° | 109.4° |
| C16 | C15 | H4 | 107.7° | 109.5° |
| C16 | C15 | H5 | 107.8° | 109.5° |
| C15 | C16 | H31 | 108.2° | 109.5° |
| C15 | C16 | H32 | 108.2° | 109.5° |
| C10 | C09 | C08 | 126.6° | 120.0° |
| C09 | C10 | H1 | 117.1° | 120.0° |
| C10 | C09 | H19 | 116.7° | 120.0° |
| C09 | C08 | C07 | 113.2° | 109.5° |
| C09 | C08 | H17 | 108.5° | 109.5° |
| C09 | C08 | H18 | 108.5° | 109.4° |
| C08 | C09 | H19 | 116.7° | 120.0° |
| C08 | C07 | C06 | 113.8° | 109.5° |
| C07 | C08 | H17 | 108.5° | 109.4° |
| C07 | C08 | H18 | 108.5° | 109.5° |
| C08 | C07 | H29 | 108.4° | 109.5° |
| C08 | C07 | H30 | 108.4° | 109.5° |
| C63 | C62 | C61 | 113.0° | 109.4° |
| C63 | C62 | H80 | 108.6° | 109.5° |
| C63 | C62 | H81 | 108.6° | 109.5° |
| C62 | C63 | H82 | 109.5° | 109.5° |
| C62 | C63 | H83 | 109.5° | 109.4° |
| C62 | C63 | H84 | 109.5° | 109.4° |
| C62 | C61 | C60 | 114.9° | 109.5° |
| C62 | C61 | H78 | 108.1° | 109.5° |
| C62 | C61 | H79 | 108.1° | 109.5° |
| C61 | C62 | H80 | 108.6° | 109.5° |
| C61 | C62 | H81 | 108.6° | 109.4° |
| C61 | C60 | C59 | 112.8° | 109.4° |
| C61 | C60 | H76 | 108.6° | 109.4° |
| C61 | C60 | H77 | 108.6° | 109.4° |
| C60 | C61 | H78 | 108.1° | 109.4° |
| C60 | C61 | H79 | 108.1° | 109.4° |
| C16 | C17 | C18 | 114.5° | 109.4° |
| C17 | C16 | H31 | 108.2° | 109.5° |
| C17 | C16 | H32 | 108.2° | 109.5° |
| C16 | C17 | H33 | 108.2° | 109.5° |
| C16 | C17 | H34 | 108.2° | 109.5° |
| C07 | C06 | C05 | 113.9° | 109.5° |
| C07 | C06 | H15 | 108.4° | 109.5° |
| C07 | C06 | H16 | 108.4° | 109.5° |
| C06 | C07 | H29 | 108.4° | 109.5° |
| C06 | C07 | H30 | 108.4° | 109.5° |
| C60 | C59 | C58 | 115.0° | 109.4° |
| C60 | C59 | H74 | 108.1° | 109.5° |
| C60 | C59 | H75 | 108.1° | 109.5° |
| C59 | C60 | H76 | 108.6° | 109.5° |
| C59 | C60 | H77 | 108.6° | 109.5° |
| C17 | C18 | O19 | 122.3° | 120.0° |
| C17 | C18 | O20 | 117.3° | 120.0° |
| C18 | C17 | H33 | 108.2° | 109.5° |
| C18 | C17 | H34 | 108.2° | 109.4° |
| C51 | C52 | C53 | 117.9° | 109.5° |
| C52 | C51 | C50 | 113.5° | 109.5° |
| C52 | C51 | H60 | 108.5° | 109.4° |
| C52 | C51 | H61 | 108.5° | 109.5° |
| C51 | C52 | H62 | 107.3° | 109.5° |
| C51 | C52 | H63 | 107.3° | 109.5° |
| C52 | C53 | C54 | 120.9° | 109.5° |
| C53 | C52 | H62 | 107.4° | 109.5° |
| C53 | C52 | H63 | 107.3° | 109.4° |
| C52 | C53 | H64 | 106.6° | 109.5° |
| C52 | C53 | H65 | 106.6° | 109.5° |
| C51 | C50 | C49 | 115.6° | 109.5° |
| C51 | C50 | H58 | 107.9° | 109.5° |
| C51 | C50 | H59 | 107.9° | 109.4° |
| C50 | C51 | H60 | 108.4° | 109.5° |
| C50 | C51 | H61 | 108.4° | 109.5° |
| C47 | C48 | C49 | 116.6° | 109.5° |
| C48 | C47 | C45 | 117.6° | 109.5° |
| C48 | C47 | H52 | 107.4° | 109.5° |
| C48 | C47 | H53 | 107.4° | 109.5° |
| C47 | C48 | H54 | 107.7° | 109.5° |
| C47 | C48 | H55 | 107.7° | 109.5° |
| C48 | C49 | C50 | 115.0° | 109.5° |
| C49 | C48 | H54 | 107.7° | 109.4° |
| C49 | C48 | H55 | 107.7° | 109.4° |
| C48 | C49 | H56 | 108.1° | 109.5° |
| C48 | C49 | H57 | 108.1° | 109.5° |
| C59 | C58 | C57 | 114.8° | 109.5° |
| C59 | C58 | H72 | 108.1° | 109.4° |
| C59 | C58 | H73 | 108.1° | 109.5° |
| C58 | C59 | H74 | 108.1° | 109.5° |
| C58 | C59 | H75 | 108.1° | 109.5° |
| C06 | C05 | C04 | 113.3° | 109.5° |
| C06 | C05 | H13 | 108.5° | 109.4° |
| C06 | C05 | H14 | 108.5° | 109.5° |
| C05 | C06 | H15 | 108.4° | 109.5° |
| C05 | C06 | H16 | 108.3° | 109.5° |
| C58 | C57 | C56 | 116.9° | 109.5° |
| C58 | C57 | H70 | 107.6° | 109.4° |
| C58 | C57 | H71 | 107.6° | 109.5° |
| C57 | C58 | H72 | 108.1° | 109.5° |
| C57 | C58 | H73 | 108.1° | 109.4° |
| C53 | C54 | C55 | 127.8° | 120.0° |
| C54 | C53 | H64 | 106.5° | 109.4° |
| C54 | C53 | H65 | 106.6° | 109.4° |
| C53 | C54 | H66 | 116.1° | 120.0° |
| C47 | C45 | O46 | 122.3° | 120.0° |
| C47 | C45 | O44 | 116.8° | 120.0° |
| C45 | C47 | H52 | 107.4° | 109.5° |
| C45 | C47 | H53 | 107.4° | 109.5° |
| C50 | C49 | H56 | 108.1° | 109.5° |
| C50 | C49 | H57 | 108.1° | 109.5° |
| C49 | C50 | H58 | 107.9° | 109.5° |
| C49 | C50 | H59 | 107.9° | 109.5° |
| O19 | C18 | O20 | 120.5° | 120.0° |
| C18 | O20 | C21 | 119.9° | 117.0° |
| O46 | C45 | O44 | 120.9° | 120.0° |
| C57 | C56 | C55 | 114.7° | 109.5° |
| C57 | C56 | H68 | 108.1° | 109.5° |
| C57 | C56 | H69 | 108.1° | 109.5° |
| C56 | C57 | H70 | 107.6° | 109.5° |
| C56 | C57 | H71 | 107.6° | 109.5° |
| C56 | C55 | C54 | 127.5° | 120.0° |
| C56 | C55 | H67 | 116.3° | 120.0° |
| C55 | C56 | H68 | 108.2° | 109.4° |
| C55 | C56 | H69 | 108.2° | 109.5° |
| C05 | C04 | C03 | 113.5° | 109.5° |
| C05 | C04 | H11 | 108.5° | 109.4° |
| C05 | C04 | H12 | 108.5° | 109.5° |
| C04 | C05 | H13 | 108.5° | 109.5° |
| C04 | C05 | H14 | 108.5° | 109.5° |
| C45 | O44 | C22 | 120.4° | 117.0° |
| C04 | C03 | C02 | 113.2° | 109.5° |
| C04 | C03 | H9 | 108.5° | 109.5° |
| C04 | C03 | H10 | 108.5° | 109.5° |
| C03 | C04 | H11 | 108.5° | 109.5° |
| C03 | C04 | H12 | 108.5° | 109.5° |
| C55 | C54 | H66 | 116.1° | 120.0° |
| C54 | C55 | H67 | 116.2° | 120.0° |
| O20 | C21 | C22 | 113.7° | 109.5° |
| O20 | C21 | H35 | 108.4° | 109.5° |
| O20 | C21 | H36 | 108.4° | 109.5° |
| O44 | C22 | C21 | 109.7° | 109.5° |
| O44 | C22 | C23 | 105.4° | 109.4° |
| O44 | C22 | H6 | 111.7° | 109.5° |
| C21 | C22 | C23 | 110.9° | 109.5° |
| C21 | C22 | H6 | 109.9° | 109.5° |
| C22 | C21 | H35 | 108.4° | 109.4° |
| C22 | C21 | H36 | 108.4° | 109.4° |
| C22 | C23 | O24 | 110.6° | 109.5° |
| C23 | C22 | H6 | 109.2° | 109.5° |
| C22 | C23 | H37 | 109.2° | 109.4° |
| C22 | C23 | H38 | 109.2° | 109.5° |
| C03 | C02 | C01 | 113.0° | 109.5° |
| C03 | C02 | H7 | 108.6° | 109.5° |
| C03 | C02 | H8 | 108.6° | 109.5° |
| C02 | C03 | H9 | 108.5° | 109.4° |
| C02 | C03 | H10 | 108.5° | 109.4° |
| C23 | O24 | P25 | 121.1° | 123.0° |
| O24 | C23 | H37 | 109.2° | 109.5° |
| O24 | C23 | H38 | 109.2° | 109.5° |
| C01 | C02 | H7 | 108.6° | 109.5° |
| C01 | C02 | H8 | 108.6° | 109.4° |
| C02 | C01 | H26 | 109.5° | 109.5° |
| C02 | C01 | H27 | 109.5° | 109.4° |
| C02 | C01 | H28 | 109.5° | 109.5° |
| O26 | P25 | O24 | 100.2° | 109.5° |
| O26 | P25 | O27 | 127.3° | 109.4° |
| O26 | P25 | O28 | 108.5° | 109.5° |
| O24 | P25 | O27 | 100.0° | 109.5° |
| O24 | P25 | O28 | 112.7° | 109.5° |
| O27 | P25 | O28 | 107.5° | 109.5° |
| P25 | O27 | H39 | 109.5° | 114.0° |
| P25 | O28 | C29 | 126.1° | 123.0° |
| O28 | C29 | C42 | 111.3° | 109.5° |
| O28 | C29 | C30 | 110.2° | 109.5° |
| O28 | C29 | H40 | 110.8° | 109.5° |
| C42 | C29 | C30 | 107.5° | 109.4° |
| C29 | C42 | C40 | 113.1° | 109.5° |
| C29 | C42 | O43 | 105.1° | 109.5° |
| C42 | C29 | H40 | 108.5° | 109.5° |
| C29 | C42 | H50 | 108.7° | 109.4° |
| C29 | C30 | O31 | 106.4° | 109.5° |
| C29 | C30 | C32 | 112.3° | 109.5° |
| C30 | C29 | H40 | 108.5° | 109.4° |
| C29 | C30 | H41 | 109.4° | 109.4° |
| C40 | C42 | O43 | 110.1° | 109.5° |
| C42 | C40 | O41 | 101.7° | 109.5° |
| C42 | C40 | C34 | 113.1° | 109.5° |
| C42 | C40 | H48 | 109.2° | 109.5° |
| C40 | C42 | H50 | 108.8° | 109.5° |
| O43 | C42 | H50 | 111.0° | 109.4° |
| C42 | O43 | H51 | 109.5° | 114.0° |
| O31 | C30 | C32 | 107.9° | 109.5° |
| O31 | C30 | H41 | 111.6° | 109.5° |
| C30 | O31 | H42 | 109.5° | 114.0° |
| O41 | C40 | C34 | 112.4° | 109.5° |
| O41 | C40 | H48 | 111.4° | 109.5° |
| C40 | O41 | H49 | 109.5° | 114.0° |
| C40 | C34 | C32 | 102.0° | 109.5° |
| C40 | C34 | O35 | 111.2° | 109.5° |
| C40 | C34 | H45 | 110.2° | 109.5° |
| C34 | C40 | H48 | 108.9° | 109.5° |
| C30 | C32 | C34 | 111.5° | 109.5° |
| C30 | C32 | O33 | 104.4° | 109.5° |
| C32 | C30 | H41 | 109.4° | 109.4° |
| C30 | C32 | H43 | 109.2° | 109.4° |
| C34 | C32 | O33 | 111.3° | 109.5° |
| C32 | C34 | O35 | 108.6° | 109.5° |
| C34 | C32 | H43 | 109.0° | 109.5° |
| C32 | C34 | H45 | 110.3° | 109.4° |
| O33 | C32 | H43 | 111.4° | 109.4° |
| C32 | O33 | H44 | 109.5° | 114.0° |
| C34 | O35 | P36 | 123.4° | 123.0° |
| O35 | C34 | H45 | 114.0° | 109.5° |
| O35 | P36 | O39 | 100.9° | 109.5° |
| O35 | P36 | O37 | 101.8° | 109.4° |
| O35 | P36 | O38 | 101.9° | 109.5° |
| O39 | P36 | O37 | 116.3° | 109.5° |
| O39 | P36 | O38 | 116.3° | 109.5° |
| O37 | P36 | O38 | 115.6° | 109.5° |
| P36 | O37 | H46 | 109.5° | 114.0° |
| P36 | O38 | H47 | 109.5° | 114.0° |
| H2 | C13 | H3 | 109.4° | 109.4° |
| H4 | C15 | H5 | 109.4° | 109.5° |
| H7 | C02 | H8 | 109.5° | 109.5° |
| H9 | C03 | H10 | 109.5° | 109.4° |
| H11 | C04 | H12 | 109.4° | 109.4° |
| H13 | C05 | H14 | 109.5° | 109.5° |
| H15 | C06 | H16 | 109.5° | 109.4° |
| H17 | C08 | H18 | 109.5° | 109.5° |
| H20 | C11 | H21 | 109.5° | 109.5° |
| H22 | C12 | H23 | 109.5° | 109.5° |
| H24 | C14 | H25 | 109.5° | 109.5° |
| H26 | C01 | H27 | 109.4° | 109.5° |
| H26 | C01 | H28 | 109.5° | 109.5° |
| H27 | C01 | H28 | 109.5° | 109.5° |
| H29 | C07 | H30 | 109.5° | 109.4° |
| H31 | C16 | H32 | 109.5° | 109.4° |
| H33 | C17 | H34 | 109.4° | 109.5° |
| H35 | C21 | H36 | 109.5° | 109.5° |
| H37 | C23 | H38 | 109.5° | 109.5° |
| H52 | C47 | H53 | 109.5° | 109.5° |
| H54 | C48 | H55 | 109.5° | 109.5° |
| H56 | C49 | H57 | 109.5° | 109.4° |
| H58 | C50 | H59 | 109.5° | 109.5° |
| H60 | C51 | H61 | 109.5° | 109.5° |
| H62 | C52 | H63 | 109.5° | 109.5° |
| H64 | C53 | H65 | 109.5° | 109.5° |
| H68 | C56 | H69 | 109.5° | 109.5° |
| H70 | C57 | H71 | 109.4° | 109.5° |
| H72 | C58 | H73 | 109.4° | 109.5° |
| H74 | C59 | H75 | 109.5° | 109.5° |
| H76 | C60 | H77 | 109.5° | 109.5° |
| H78 | C61 | H79 | 109.5° | 109.5° |
| H80 | C62 | H81 | 109.5° | 109.5° |
| H82 | C63 | H83 | 109.4° | 109.5° |
| H82 | C63 | H84 | 109.5° | 109.5° |
| H83 | C63 | H84 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H22 | 120.8° | 120.1° |
| C13 | C12 | C11 | H23 | 120.8° | 120.0° |
| C12 | C13 | C14 | H2 | 120.8° | 120.0° |
| C12 | C13 | C14 | H3 | 120.8° | 120.1° |
| C12 | C13 | C14 | C15 | 166.6° | 179.9° |
| C13 | C12 | C11 | C10 | 47.2° | 180.0° |
| C12 | C13 | H2 | H3 | 117.5° | 120.0° |
| C13 | C12 | C11 | H20 | 73.9° | 60.0° |
| C13 | C12 | C11 | H21 | 168.3° | 60.0° |
| C13 | C12 | H22 | H23 | 117.5° | 120.0° |
| C12 | C13 | C14 | H24 | 45.6° | 60.0° |
| C12 | C13 | C14 | H25 | 72.4° | 60.0° |
| C11 | C12 | C13 | C14 | 114.3° | NaN° |
| C12 | C11 | C10 | H20 | 121.1° | 120.0° |
| C12 | C11 | C10 | H21 | 121.1° | 120.0° |
| C12 | C11 | C10 | C09 | 158.5° | 125.9° |
| C12 | C11 | C10 | H1 | 21.5° | 53.8° |
| C11 | C12 | C13 | H2 | 124.9° | 60.0° |
| C11 | C12 | C13 | H3 | 6.5° | 59.9° |
| C12 | C11 | H20 | H21 | 116.5° | 120.0° |
| C11 | C12 | H22 | H23 | 117.4° | 120.0° |
| C13 | C14 | C15 | H24 | 121.0° | 120.1° |
| C13 | C14 | C15 | H25 | 121.0° | 119.9° |
| C13 | C14 | C15 | C16 | 85.1° | 180.0° |
| C14 | C13 | H2 | H3 | 117.5° | 119.9° |
| C13 | C14 | C15 | H4 | 153.9° | 60.0° |
| C13 | C14 | C15 | H5 | 35.9° | 60.0° |
| C14 | C13 | C12 | H22 | 124.9° | 60.0° |
| C14 | C13 | C12 | H23 | 6.5° | 60.0° |
| C13 | C14 | H24 | H25 | 116.9° | 120.0° |
| C14 | C15 | C16 | H4 | 121.0° | 120.0° |
| C14 | C15 | C16 | H5 | 121.0° | 120.0° |
| C14 | C15 | C16 | C17 | 114.0° | 180.0° |
| C15 | C14 | C13 | H2 | 72.6° | 60.0° |
| C15 | C14 | C13 | H3 | 45.8° | 60.0° |
| C14 | C15 | H4 | H5 | 116.9° | 120.0° |
| C15 | C14 | H24 | H25 | 116.9° | 120.0° |
| C14 | C15 | C16 | H31 | 6.8° | 59.9° |
| C14 | C15 | C16 | H32 | 125.3° | 60.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 0.8° | 7.4° |
| C11 | C10 | C09 | H19 | 179.2° | 172.6° |
| C10 | C11 | H20 | H21 | 116.5° | 120.0° |
| C10 | C11 | C12 | H22 | 168.0° | 60.0° |
| C10 | C11 | C12 | H23 | 73.7° | 60.0° |
| C15 | C16 | C17 | H31 | 120.7° | 120.0° |
| C15 | C16 | C17 | H32 | 120.8° | 120.0° |
| C15 | C16 | C17 | C18 | 161.3° | 180.0° |
| C16 | C15 | H4 | H5 | 116.9° | 120.0° |
| C16 | C15 | C14 | H24 | 35.9° | 59.9° |
| C16 | C15 | C14 | H25 | 154.0° | 60.0° |
| C15 | C16 | H31 | H32 | 117.7° | 120.0° |
| C15 | C16 | C17 | H33 | 78.0° | 60.0° |
| C15 | C16 | C17 | H34 | 40.5° | 60.0° |
| C10 | C09 | C08 | H19 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 127.3° | 125.9° |
| C10 | C09 | C08 | H17 | 6.8° | 114.1° |
| C10 | C09 | C08 | H18 | 112.1° | 5.9° |
| C09 | C10 | C11 | H20 | 80.4° | 114.1° |
| C09 | C10 | C11 | H21 | 37.4° | 5.9° |
| C09 | C08 | C07 | H17 | 120.6° | 120.0° |
| C09 | C08 | C07 | H18 | 120.6° | 120.0° |
| C09 | C08 | C07 | C06 | 38.3° | 180.0° |
| C08 | C09 | C10 | H1 | 179.2° | 172.9° |
| C09 | C08 | H17 | H18 | 118.3° | 120.0° |
| C09 | C08 | C07 | H29 | 82.3° | 60.0° |
| C09 | C08 | C07 | H30 | 159.0° | 60.0° |
| C08 | C07 | C06 | H29 | 120.6° | 120.0° |
| C08 | C07 | C06 | H30 | 120.6° | 120.0° |
| C08 | C07 | C06 | C05 | 150.2° | 180.0° |
| C08 | C07 | C06 | H15 | 29.5° | 60.0° |
| C08 | C07 | C06 | H16 | 89.2° | 60.0° |
| C07 | C08 | H17 | H18 | 118.3° | 120.0° |
| C07 | C08 | C09 | H19 | 52.6° | 54.1° |
| C08 | C07 | H29 | H30 | 118.0° | 120.0° |
| C63 | C62 | C61 | H80 | 120.5° | 120.0° |
| C63 | C62 | C61 | H81 | 120.5° | 120.0° |
| C63 | C62 | C61 | C60 | 165.0° | 180.0° |
| C63 | C62 | C61 | H78 | 74.2° | 60.0° |
| C63 | C62 | C61 | H79 | 44.2° | 60.1° |
| C63 | C62 | H80 | H81 | 118.4° | 120.0° |
| C62 | C63 | H82 | H83 | 120.0° | 120.0° |
| C62 | C63 | H82 | H84 | 120.0° | 120.0° |
| C62 | C63 | H83 | H84 | 120.0° | 120.0° |
| C62 | C61 | C60 | H78 | 120.8° | 120.0° |
| C62 | C61 | C60 | H79 | 120.8° | 120.0° |
| C62 | C61 | C60 | C59 | 134.3° | 180.0° |
| C62 | C61 | C60 | H76 | 13.9° | 60.0° |
| C62 | C61 | C60 | H77 | 105.2° | 60.0° |
| C62 | C61 | H78 | H79 | 117.5° | 120.1° |
| C61 | C62 | H80 | H81 | 118.4° | 120.0° |
| C61 | C62 | C63 | H82 | 180.0° | 60.0° |
| C61 | C62 | C63 | H83 | 60.0° | 60.0° |
| C61 | C62 | C63 | H84 | 60.0° | 180.0° |
| C61 | C60 | C59 | H76 | 120.5° | 120.0° |
| C61 | C60 | C59 | H77 | 120.5° | 119.9° |
| C61 | C60 | C59 | C58 | 154.1° | 180.0° |
| C61 | C60 | C59 | H74 | 33.2° | 60.0° |
| C61 | C60 | C59 | H75 | 85.1° | 60.0° |
| C61 | C60 | H76 | H77 | 118.5° | 119.9° |
| C60 | C61 | H78 | H79 | 117.5° | 119.9° |
| C60 | C61 | C62 | H80 | 44.5° | 60.0° |
| C60 | C61 | C62 | H81 | 74.5° | 60.1° |
| C16 | C17 | C18 | H33 | 120.7° | 120.0° |
| C16 | C17 | C18 | H34 | 120.8° | 120.0° |
| C16 | C17 | C18 | O19 | 26.2° | 0.0° |
| C16 | C17 | C18 | O20 | 154.6° | 180.0° |
| C17 | C16 | C15 | H4 | 125.0° | 60.0° |
| C17 | C16 | C15 | H5 | 7.1° | 60.0° |
| C17 | C16 | H31 | H32 | 117.7° | 120.1° |
| C16 | C17 | H33 | H34 | 117.7° | 120.1° |
| C07 | C06 | C05 | H15 | 120.6° | 120.0° |
| C07 | C06 | C05 | H16 | 120.6° | 120.0° |
| C07 | C06 | C05 | C04 | 68.5° | 180.0° |
| C07 | C06 | C05 | H13 | 52.0° | 60.1° |
| C07 | C06 | C05 | H14 | 170.9° | 60.0° |
| C07 | C06 | H15 | H16 | 118.0° | 120.0° |
| C06 | C07 | C08 | H17 | 158.9° | 60.0° |
| C06 | C07 | C08 | H18 | 82.2° | 60.1° |
| C06 | C07 | H29 | H30 | 118.0° | 120.0° |
| C60 | C59 | C58 | H74 | 120.8° | 120.0° |
| C60 | C59 | C58 | H75 | 120.8° | 120.0° |
| C60 | C59 | C58 | C57 | 169.5° | 180.0° |
| C60 | C59 | C58 | H72 | 48.7° | 60.0° |
| C60 | C59 | C58 | H73 | 69.7° | 60.0° |
| C60 | C59 | H74 | H75 | 117.5° | 120.0° |
| C59 | C60 | H76 | H77 | 118.5° | 120.1° |
| C59 | C60 | C61 | H78 | 104.9° | 60.0° |
| C59 | C60 | C61 | H79 | 13.5° | 60.0° |
| C17 | C18 | O19 | O20 | 179.2° | 180.0° |
| C17 | C18 | O20 | C21 | 89.9° | 180.0° |
| C18 | C17 | C16 | H31 | 40.6° | 60.0° |
| C18 | C17 | C16 | H32 | 78.0° | 60.0° |
| C18 | C17 | H33 | H34 | 117.7° | 120.0° |
| C51 | C52 | C53 | H62 | 121.2° | 120.0° |
| C51 | C52 | C53 | H63 | 121.2° | 120.0° |
| C52 | C51 | C50 | H60 | 120.6° | 120.0° |
| C52 | C51 | C50 | H61 | 120.6° | 120.0° |
| C51 | C52 | C53 | C54 | 74.5° | 180.0° |
| C52 | C51 | C50 | C49 | 175.1° | 180.0° |
| C52 | C51 | C50 | H58 | 64.0° | 60.0° |
| C52 | C51 | C50 | H59 | 54.2° | 60.0° |
| C52 | C51 | H60 | H61 | 118.2° | 120.0° |
| C51 | C52 | H62 | H63 | 116.2° | 120.0° |
| C51 | C52 | C53 | H64 | 163.9° | 60.0° |
| C51 | C52 | C53 | H65 | 47.1° | 60.0° |
| C53 | C52 | C51 | C50 | 39.3° | 180.0° |
| C52 | C53 | C54 | H64 | 121.6° | 120.0° |
| C52 | C53 | C54 | H65 | 121.6° | 120.0° |
| C52 | C53 | C54 | C55 | 111.0° | 129.9° |
| C53 | C52 | C51 | H60 | 159.9° | 60.0° |
| C53 | C52 | C51 | H61 | 81.2° | 60.0° |
| C53 | C52 | H62 | H63 | 116.2° | 120.0° |
| C52 | C53 | H64 | H65 | 114.9° | 120.1° |
| C52 | C53 | C54 | H66 | 69.0° | 50.0° |
| C51 | C50 | C49 | C48 | 104.6° | NaN° |
| C51 | C50 | C49 | H58 | 120.9° | 120.0° |
| C51 | C50 | C49 | H59 | 120.9° | 120.0° |
| C51 | C50 | C49 | H56 | 134.6° | 60.0° |
| C51 | C50 | C49 | H57 | 16.2° | 60.0° |
| C51 | C50 | H58 | H59 | 117.2° | 120.0° |
| C50 | C51 | H60 | H61 | 118.1° | 120.0° |
| C50 | C51 | C52 | H62 | 160.6° | 60.0° |
| C50 | C51 | C52 | H63 | 81.9° | 60.0° |
| C47 | C48 | C49 | H54 | 121.0° | 120.0° |
| C47 | C48 | C49 | H55 | 121.0° | 120.0° |
| C48 | C47 | C45 | H52 | 121.2° | 120.0° |
| C48 | C47 | C45 | H53 | 121.2° | 120.0° |
| C47 | C48 | C49 | C50 | 136.6° | 180.0° |
| C48 | C47 | C45 | O46 | 18.8° | 0.0° |
| C48 | C47 | C45 | O44 | 161.3° | 180.0° |
| C48 | C47 | H52 | H53 | 116.3° | 120.0° |
| C47 | C48 | H54 | H55 | 116.8° | 120.1° |
| C47 | C48 | C49 | H56 | 15.8° | 60.0° |
| C47 | C48 | C49 | H57 | 102.6° | 60.0° |
| C49 | C48 | C47 | C45 | 61.6° | 180.0° |
| C48 | C49 | C50 | H56 | 120.8° | 120.0° |
| C48 | C49 | C50 | H57 | 120.8° | 120.0° |
| C49 | C48 | C47 | H52 | 59.6° | 60.0° |
| C49 | C48 | C47 | H53 | 177.2° | 60.0° |
| C49 | C48 | H54 | H55 | 116.8° | 120.0° |
| C48 | C49 | H56 | H57 | 117.5° | 120.0° |
| C48 | C49 | C50 | H58 | 134.5° | 60.0° |
| C48 | C49 | C50 | H59 | 16.3° | 60.0° |
| C59 | C58 | C57 | H72 | 120.8° | 120.0° |
| C59 | C58 | C57 | H73 | 120.8° | 120.0° |
| C59 | C58 | C57 | C56 | 106.2° | 180.0° |
| C59 | C58 | C57 | H70 | 14.8° | 60.0° |
| C59 | C58 | C57 | H71 | 132.7° | 60.0° |
| C59 | C58 | H72 | H73 | 117.6° | 120.0° |
| C58 | C59 | H74 | H75 | 117.5° | 120.0° |
| C58 | C59 | C60 | H76 | 85.4° | 60.0° |
| C58 | C59 | C60 | H77 | 33.6° | 60.1° |
| C06 | C05 | C04 | H13 | 120.5° | 119.9° |
| C06 | C05 | C04 | H14 | 120.6° | 120.0° |
| C06 | C05 | C04 | C03 | 169.6° | 180.0° |
| C06 | C05 | C04 | H11 | 69.8° | 60.0° |
| C06 | C05 | C04 | H12 | 49.0° | 60.0° |
| C06 | C05 | H13 | H14 | 118.2° | 120.0° |
| C05 | C06 | H15 | H16 | 118.0° | 120.0° |
| C05 | C06 | C07 | H29 | 89.2° | 60.0° |
| C05 | C06 | C07 | H30 | 29.5° | 60.0° |
| C58 | C57 | C56 | H70 | 121.1° | 120.0° |
| C58 | C57 | C56 | H71 | 121.1° | 120.0° |
| C58 | C57 | C56 | C55 | 140.4° | 180.0° |
| C58 | C57 | C56 | H68 | 98.8° | 60.0° |
| C58 | C57 | C56 | H69 | 19.7° | 60.0° |
| C58 | C57 | H70 | H71 | 116.7° | 120.0° |
| C57 | C58 | H72 | H73 | 117.6° | 120.0° |
| C57 | C58 | C59 | H74 | 69.7° | 60.0° |
| C57 | C58 | C59 | H75 | 48.7° | 60.0° |
| C53 | C54 | C55 | C56 | 0.5° | 6.0° |
| C53 | C54 | C55 | H66 | 180.0° | 179.9° |
| C54 | C53 | C52 | H62 | 46.7° | 60.0° |
| C54 | C53 | C52 | H63 | 164.3° | 60.0° |
| C54 | C53 | H64 | H65 | 114.8° | 119.9° |
| C53 | C54 | C55 | H67 | 179.5° | 174.1° |
| C47 | C45 | O46 | O44 | 179.9° | 180.0° |
| C47 | C45 | O44 | C22 | 127.2° | 180.0° |
| C45 | C47 | H52 | H53 | 116.3° | 120.0° |
| C45 | C47 | C48 | H54 | 59.4° | 60.0° |
| C45 | C47 | C48 | H55 | 177.4° | 60.0° |
| C50 | C49 | C48 | H54 | 102.4° | 60.0° |
| C50 | C49 | C48 | H55 | 15.5° | 60.0° |
| C50 | C49 | H56 | H57 | 117.5° | 120.0° |
| C49 | C50 | H58 | H59 | 117.2° | 120.0° |
| C49 | C50 | C51 | H60 | 54.5° | 60.0° |
| C49 | C50 | C51 | H61 | 64.3° | 60.0° |
| O19 | C18 | O20 | C21 | 90.9° | 0.0° |
| O19 | C18 | C17 | H33 | 146.9° | 120.0° |
| O19 | C18 | C17 | H34 | 94.6° | 120.0° |
| C18 | O20 | C21 | C22 | 7.0° | 180.0° |
| O20 | C18 | C17 | H33 | 33.8° | 60.0° |
| O20 | C18 | C17 | H34 | 84.7° | 60.0° |
| C18 | O20 | C21 | H35 | 127.7° | 60.0° |
| C18 | O20 | C21 | H36 | 113.6° | 60.0° |
| O46 | C45 | O44 | C22 | 52.7° | 0.1° |
| O46 | C45 | C47 | H52 | 140.0° | 120.0° |
| O46 | C45 | C47 | H53 | 102.3° | 120.0° |
| C57 | C56 | C55 | H68 | 120.8° | 120.0° |
| C57 | C56 | C55 | H69 | 120.7° | 120.0° |
| C57 | C56 | C55 | C54 | 155.9° | 125.5° |
| C57 | C56 | C55 | H67 | 24.1° | 54.4° |
| C57 | C56 | H68 | H69 | 117.6° | 120.0° |
| C56 | C57 | H70 | H71 | 116.6° | 120.0° |
| C56 | C57 | C58 | H72 | 133.0° | 60.0° |
| C56 | C57 | C58 | H73 | 14.6° | 60.0° |
| C56 | C55 | C54 | H67 | 180.0° | 179.9° |
| C56 | C55 | C54 | H66 | 179.5° | 174.1° |
| C55 | C56 | H68 | H69 | 117.7° | 120.0° |
| C55 | C56 | C57 | H70 | 19.3° | 60.0° |
| C55 | C56 | C57 | H71 | 98.5° | 60.0° |
| C05 | C04 | C03 | H11 | 120.6° | 120.0° |
| C05 | C04 | C03 | H12 | 120.6° | 120.0° |
| C05 | C04 | C03 | C02 | 115.2° | 180.0° |
| C05 | C04 | C03 | H9 | 124.2° | 60.0° |
| C05 | C04 | C03 | H10 | 5.3° | 60.0° |
| C05 | C04 | H11 | H12 | 118.2° | 120.0° |
| C04 | C05 | H13 | H14 | 118.3° | 120.0° |
| C04 | C05 | C06 | H15 | 170.8° | 60.0° |
| C04 | C05 | C06 | H16 | 52.1° | 60.0° |
| C45 | O44 | C22 | C21 | 150.4° | 150.0° |
| C45 | O44 | C22 | C23 | 90.1° | 90.0° |
| C45 | O44 | C22 | H6 | 28.4° | 29.9° |
| O44 | C45 | C47 | H52 | 40.1° | 60.0° |
| O44 | C45 | C47 | H53 | 77.6° | 60.0° |
| C04 | C03 | C02 | H9 | 120.6° | 120.1° |
| C04 | C03 | C02 | H10 | 120.6° | 120.0° |
| C04 | C03 | C02 | C01 | 133.7° | 180.0° |
| C04 | C03 | C02 | H7 | 13.2° | 60.0° |
| C04 | C03 | C02 | H8 | 105.8° | 60.0° |
| C04 | C03 | H9 | H10 | 118.3° | 120.0° |
| C03 | C04 | H11 | H12 | 118.2° | 120.0° |
| C03 | C04 | C05 | H13 | 49.0° | 60.0° |
| C03 | C04 | C05 | H14 | 69.9° | 60.0° |
| C55 | C54 | C53 | H64 | 10.6° | 9.9° |
| C55 | C54 | C53 | H65 | 127.4° | 110.1° |
| C54 | C55 | C56 | H68 | 83.3° | 114.5° |
| C54 | C55 | C56 | H69 | 35.1° | 5.5° |
| O20 | C21 | C22 | O44 | 134.2° | 65.0° |
| O20 | C21 | C22 | H35 | 120.6° | 120.0° |
| O20 | C21 | C22 | H36 | 120.6° | 120.0° |
| O20 | C21 | C22 | C23 | 109.7° | 55.0° |
| O20 | C21 | C22 | H6 | 11.1° | 175.0° |
| O20 | C21 | H35 | H36 | 118.0° | 120.0° |
| O44 | C22 | C21 | C23 | 116.1° | 119.9° |
| O44 | C22 | C21 | H6 | 123.2° | 120.0° |
| O44 | C22 | C23 | H6 | 120.2° | 120.0° |
| O44 | C22 | C23 | O24 | 46.6° | 65.0° |
| O44 | C22 | C21 | H35 | 13.6° | 55.1° |
| O44 | C22 | C21 | H36 | 105.1° | 175.0° |
| O44 | C22 | C23 | H37 | 166.7° | 175.1° |
| O44 | C22 | C23 | H38 | 73.6° | 55.0° |
| C21 | C22 | C23 | H6 | 121.2° | 120.1° |
| C21 | C22 | C23 | O24 | 72.1° | 54.9° |
| C22 | C21 | H35 | H36 | 118.1° | 119.9° |
| C21 | C22 | C23 | H37 | 48.1° | 65.0° |
| C21 | C22 | C23 | H38 | 167.7° | 174.9° |
| C22 | C23 | O24 | H37 | 120.2° | 119.9° |
| C22 | C23 | O24 | H38 | 120.2° | 120.0° |
| C22 | C23 | O24 | P25 | 126.7° | 180.0° |
| C23 | C22 | C21 | H35 | 129.7° | 175.0° |
| C23 | C22 | C21 | H36 | 10.9° | 65.0° |
| C22 | C23 | H37 | H38 | 119.5° | 120.0° |
| C03 | C02 | C01 | H7 | 120.5° | 120.0° |
| C03 | C02 | C01 | H8 | 120.5° | 120.0° |
| C03 | C02 | H7 | H8 | 118.4° | 120.0° |
| C02 | C03 | H9 | H10 | 118.3° | 119.9° |
| C02 | C03 | C04 | H11 | 5.4° | 60.0° |
| C02 | C03 | C04 | H12 | 124.2° | 60.0° |
| C03 | C02 | C01 | H26 | 180.0° | 180.0° |
| C03 | C02 | C01 | H27 | 60.0° | 60.0° |
| C03 | C02 | C01 | H28 | 60.0° | 60.0° |
| C23 | O24 | P25 | O26 | 59.2° | 55.0° |
| C23 | O24 | P25 | O27 | 71.8° | 65.0° |
| C23 | O24 | P25 | O28 | 174.3° | 175.0° |
| O24 | C23 | C22 | H6 | 166.7° | 175.0° |
| O24 | C23 | H37 | H38 | 119.5° | 120.0° |
| C01 | C02 | H7 | H8 | 118.4° | 120.0° |
| C01 | C02 | C03 | H9 | 105.7° | 60.0° |
| C01 | C02 | C03 | H10 | 13.1° | 59.9° |
| C02 | C01 | H26 | H27 | 120.0° | 120.0° |
| C02 | C01 | H26 | H28 | 120.0° | 120.0° |
| C02 | C01 | H27 | H28 | 120.0° | 120.0° |
| O26 | P25 | O24 | O27 | 131.0° | 120.0° |
| O26 | P25 | O24 | O28 | 115.1° | 120.0° |
| O26 | P25 | O27 | O28 | 131.1° | 120.0° |
| O26 | P25 | O28 | C29 | 52.6° | 55.0° |
| O26 | P25 | O27 | H39 | 0.0° | 180.0° |
| O24 | P25 | O27 | O28 | 117.8° | 120.0° |
| O24 | P25 | O28 | C29 | 162.6° | 175.0° |
| P25 | O24 | C23 | H37 | 113.2° | 60.1° |
| P25 | O24 | C23 | H38 | 6.5° | 60.0° |
| O24 | P25 | O27 | H39 | 111.1° | 60.0° |
| O27 | P25 | O28 | C29 | 88.2° | 65.0° |
| P25 | O28 | C29 | C42 | 62.7° | 120.1° |
| P25 | O28 | C29 | C30 | 178.1° | 120.0° |
| O28 | P25 | O27 | H39 | 131.1° | 60.0° |
| P25 | O28 | C29 | H40 | 58.1° | 0.0° |
| O28 | C29 | C42 | C30 | 120.7° | 120.0° |
| O28 | C29 | C42 | H40 | 122.1° | 120.1° |
| O28 | C29 | C30 | H40 | 121.4° | 120.0° |
| O28 | C29 | C42 | C40 | 171.9° | 180.0° |
| O28 | C29 | C42 | O43 | 51.7° | 59.9° |
| O28 | C29 | C30 | O31 | 67.1° | 60.0° |
| O28 | C29 | C30 | C32 | 175.1° | 180.0° |
| O28 | C29 | C30 | H41 | 53.5° | 60.0° |
| O28 | C29 | C42 | H50 | 67.2° | 60.0° |
| C42 | C29 | C30 | H40 | 117.2° | 120.0° |
| C29 | C42 | C40 | O43 | 117.2° | 120.1° |
| C29 | C42 | C40 | H50 | 120.9° | 119.9° |
| C29 | C42 | O43 | H50 | 117.4° | 119.9° |
| C42 | C29 | C30 | O31 | 171.4° | 180.0° |
| C29 | C42 | C40 | O41 | 179.9° | 180.0° |
| C29 | C42 | C40 | C34 | 59.2° | 60.1° |
| C42 | C29 | C30 | C32 | 53.7° | 60.0° |
| C42 | C29 | C30 | H41 | 67.9° | 60.0° |
| C29 | C42 | C40 | H48 | 62.3° | 60.0° |
| C29 | C42 | O43 | H51 | 180.0° | 179.9° |
| C30 | C29 | C42 | C40 | 51.2° | 60.0° |
| C30 | C29 | C42 | O43 | 69.0° | 60.0° |
| C29 | C30 | O31 | C32 | 120.6° | 120.0° |
| C29 | C30 | O31 | H41 | 119.2° | 120.0° |
| C29 | C30 | C32 | H41 | 121.6° | 119.9° |
| C29 | C30 | C32 | C34 | 64.2° | 60.0° |
| C29 | C30 | C32 | O33 | 175.5° | 180.0° |
| C29 | C30 | O31 | H42 | 180.0° | 180.0° |
| C29 | C30 | C32 | H43 | 56.3° | 60.1° |
| C30 | C29 | C42 | H50 | 172.0° | 180.0° |
| C40 | C42 | O43 | H50 | 120.5° | 120.0° |
| C42 | C40 | O41 | C34 | 121.2° | 120.0° |
| C42 | C40 | O41 | H48 | 116.2° | 120.0° |
| C42 | C40 | C34 | H48 | 121.6° | 120.0° |
| C42 | C40 | C34 | C32 | 61.0° | 60.0° |
| C42 | C40 | C34 | O35 | 176.5° | 180.0° |
| C40 | C42 | C29 | H40 | 66.0° | 59.9° |
| C42 | C40 | C34 | H45 | 56.1° | 60.0° |
| C42 | C40 | O41 | H49 | 180.0° | 60.1° |
| C40 | C42 | O43 | H51 | 57.9° | 60.0° |
| O43 | C42 | C40 | O41 | 62.7° | 60.0° |
| O43 | C42 | C40 | C34 | 58.0° | 60.0° |
| O43 | C42 | C29 | H40 | 173.9° | 180.0° |
| O43 | C42 | C40 | H48 | 179.5° | 180.0° |
| O31 | C30 | C32 | H41 | 121.5° | 120.0° |
| O31 | C30 | C32 | C34 | 178.9° | 180.0° |
| O31 | C30 | C32 | O33 | 58.7° | 60.0° |
| O31 | C30 | C29 | H40 | 54.3° | 60.0° |
| O31 | C30 | C32 | H43 | 60.6° | 60.0° |
| O41 | C40 | C34 | H48 | 124.0° | 120.0° |
| O41 | C40 | C34 | C32 | 175.4° | 180.0° |
| O41 | C40 | C34 | O35 | 69.0° | 60.0° |
| O41 | C40 | C34 | H45 | 58.3° | 60.0° |
| O41 | C40 | C42 | H50 | 59.2° | 60.0° |
| C40 | C34 | C32 | C30 | 63.0° | 60.0° |
| C40 | C34 | C32 | O35 | 117.5° | 120.0° |
| C40 | C34 | C32 | H45 | 117.0° | 120.0° |
| C40 | C34 | C32 | O33 | 179.1° | 180.0° |
| C40 | C34 | O35 | H45 | 125.2° | 120.0° |
| C40 | C34 | O35 | P36 | 96.8° | 120.0° |
| C40 | C34 | C32 | H43 | 57.6° | 60.0° |
| C34 | C40 | O41 | H49 | 58.8° | 180.0° |
| C34 | C40 | C42 | H50 | 179.9° | 180.0° |
| C30 | C32 | C34 | O33 | 116.1° | 120.0° |
| C30 | C32 | C34 | H43 | 120.6° | 120.0° |
| C30 | C32 | O33 | H43 | 117.7° | 119.9° |
| C30 | C32 | C34 | O35 | 179.5° | 180.0° |
| C32 | C30 | C29 | H40 | 63.5° | 60.0° |
| C32 | C30 | O31 | H42 | 59.4° | 60.0° |
| C30 | C32 | O33 | H44 | 180.0° | 60.0° |
| C30 | C32 | C34 | H45 | 54.0° | 60.0° |
| C34 | C32 | O33 | H43 | 121.9° | 120.0° |
| C32 | C34 | O35 | H45 | 123.3° | 120.0° |
| C32 | C34 | O35 | P36 | 151.7° | 120.0° |
| C34 | C32 | C30 | H41 | 57.4° | 60.0° |
| C34 | C32 | O33 | H44 | 59.7° | 180.0° |
| C32 | C34 | C40 | H48 | 60.6° | 60.0° |
| O33 | C32 | C34 | O35 | 63.4° | 60.0° |
| O33 | C32 | C30 | H41 | 62.9° | 60.1° |
| O33 | C32 | C34 | H45 | 62.1° | 60.0° |
| C34 | O35 | P36 | O39 | 144.9° | 55.0° |
| C34 | O35 | P36 | O37 | 24.8° | 65.0° |
| C34 | O35 | P36 | O38 | 94.9° | 175.0° |
| O35 | C34 | C32 | H43 | 59.9° | 60.0° |
| O35 | C34 | C40 | H48 | 54.9° | 60.0° |
| O35 | P36 | O39 | O37 | 109.2° | 120.0° |
| O35 | P36 | O39 | O38 | 109.3° | 120.1° |
| O35 | P36 | O37 | O38 | 109.6° | 120.0° |
| P36 | O35 | C34 | H45 | 28.4° | 0.0° |
| O35 | P36 | O37 | H46 | 108.6° | 60.0° |
| O35 | P36 | O38 | H47 | 108.6° | 180.0° |
| O39 | P36 | O37 | O38 | 141.8° | 120.0° |
| O39 | P36 | O37 | H46 | 0.0° | 180.0° |
| O39 | P36 | O38 | H47 | 0.0° | 60.0° |
| O37 | P36 | O38 | H47 | 141.9° | 60.0° |
| O38 | P36 | O37 | H46 | 141.8° | 60.0° |
| H1 | C10 | C09 | H19 | 0.8° | 7.2° |
| H1 | C10 | C11 | H20 | 99.6° | 66.2° |
| H1 | C10 | C11 | H21 | 142.6° | 173.8° |
| H2 | C13 | C12 | H22 | 4.1° | 60.0° |
| H2 | C13 | C12 | H23 | 114.3° | NaN° |
| H2 | C13 | C14 | H24 | 166.4° | 180.0° |
| H2 | C13 | C14 | H25 | 48.4° | 60.0° |
| H3 | C13 | C12 | H22 | 114.3° | 180.0° |
| H3 | C13 | C12 | H23 | 127.3° | 60.0° |
| H3 | C13 | C14 | H24 | 75.2° | 60.1° |
| H3 | C13 | C14 | H25 | 166.8° | 179.9° |
| H4 | C15 | C14 | H24 | 85.1° | 179.9° |
| H4 | C15 | C14 | H25 | 33.0° | 59.9° |
| H4 | C15 | C16 | H31 | 114.2° | 179.9° |
| H4 | C15 | C16 | H32 | 4.3° | 60.0° |
| H5 | C15 | C14 | H24 | 156.9° | 60.0° |
| H5 | C15 | C14 | H25 | 85.0° | 180.0° |
| H5 | C15 | C16 | H31 | 127.8° | 60.0° |
| H5 | C15 | C16 | H32 | 113.7° | 180.0° |
| H6 | C22 | C21 | H35 | 109.5° | 65.0° |
| H6 | C22 | C21 | H36 | 131.7° | 55.0° |
| H6 | C22 | C23 | H37 | 73.1° | 55.1° |
| H6 | C22 | C23 | H38 | 46.6° | 65.0° |
| H7 | C02 | C03 | H9 | 133.8° | 60.1° |
| H7 | C02 | C03 | H10 | 107.4° | 180.0° |
| H7 | C02 | C01 | H26 | 59.5° | 60.0° |
| H7 | C02 | C01 | H27 | 179.5° | 180.0° |
| H7 | C02 | C01 | H28 | 60.5° | 60.0° |
| H8 | C02 | C03 | H9 | 14.8° | 179.9° |
| H8 | C02 | C03 | H10 | 133.7° | 60.0° |
| H8 | C02 | C01 | H26 | 59.5° | 60.0° |
| H8 | C02 | C01 | H27 | 60.5° | 60.0° |
| H8 | C02 | C01 | H28 | 179.5° | 180.0° |
| H9 | C03 | C04 | H11 | 115.2° | 180.0° |
| H9 | C03 | C04 | H12 | 3.6° | 60.0° |
| H10 | C03 | C04 | H11 | 125.9° | 60.0° |
| H10 | C03 | C04 | H12 | 115.3° | 180.0° |
| H11 | C04 | C05 | H13 | 169.6° | 179.9° |
| H11 | C04 | C05 | H14 | 50.7° | 60.1° |
| H12 | C04 | C05 | H13 | 71.6° | 60.0° |
| H12 | C04 | C05 | H14 | 169.5° | NaN° |
| H13 | C05 | C06 | H15 | 68.6° | 180.0° |
| H13 | C05 | C06 | H16 | 172.7° | 60.0° |
| H14 | C05 | C06 | H15 | 50.3° | 60.0° |
| H14 | C05 | C06 | H16 | 68.4° | 180.0° |
| H15 | C06 | C07 | H29 | 150.2° | 180.0° |
| H15 | C06 | C07 | H30 | 91.1° | 60.0° |
| H16 | C06 | C07 | H29 | 31.4° | 60.0° |
| H16 | C06 | C07 | H30 | 150.2° | NaN° |
| H17 | C08 | C09 | H19 | 173.2° | 65.9° |
| H17 | C08 | C07 | H29 | 38.3° | 60.0° |
| H17 | C08 | C07 | H30 | 80.5° | 180.0° |
| H18 | C08 | C09 | H19 | 67.9° | 174.1° |
| H18 | C08 | C07 | H29 | 157.2° | 179.9° |
| H18 | C08 | C07 | H30 | 38.4° | 60.0° |
| H20 | C11 | C12 | H22 | 46.9° | 60.1° |
| H20 | C11 | C12 | H23 | 165.3° | 180.0° |
| H21 | C11 | C12 | H22 | 70.9° | 180.0° |
| H21 | C11 | C12 | H23 | 47.5° | 60.0° |
| H26 | C01 | H27 | H28 | 120.0° | 120.0° |
| H31 | C16 | C17 | H33 | 161.3° | 60.0° |
| H31 | C16 | C17 | H34 | 80.2° | 180.0° |
| H32 | C16 | C17 | H33 | 42.8° | NaN° |
| H32 | C16 | C17 | H34 | 161.3° | 60.0° |
| H40 | C29 | C30 | H41 | 174.9° | 179.9° |
| H40 | C29 | C42 | H50 | 54.9° | 60.1° |
| H41 | C30 | O31 | H42 | 60.8° | 60.0° |
| H41 | C30 | C32 | H43 | 177.9° | 180.0° |
| H43 | C32 | O33 | H44 | 62.3° | 59.9° |
| H43 | C32 | C34 | H45 | 174.6° | 180.0° |
| H45 | C34 | C40 | H48 | 177.7° | 180.0° |
| H48 | C40 | O41 | H49 | 63.8° | 60.0° |
| H48 | C40 | C42 | H50 | 58.6° | 60.0° |
| H50 | C42 | O43 | H51 | 62.6° | 60.0° |
| H52 | C47 | C48 | H54 | 179.4° | 179.9° |
| H52 | C47 | C48 | H55 | 61.5° | 60.0° |
| H53 | C47 | C48 | H54 | 61.7° | 59.9° |
| H53 | C47 | C48 | H55 | 56.2° | 180.0° |
| H54 | C48 | C49 | H56 | 136.8° | 180.0° |
| H54 | C48 | C49 | H57 | 18.4° | 60.0° |
| H55 | C48 | C49 | H56 | 105.3° | 60.0° |
| H55 | C48 | C49 | H57 | 136.3° | 180.0° |
| H56 | C49 | C50 | H58 | 13.7° | NaN° |
| H56 | C49 | C50 | H59 | 104.5° | 60.0° |
| H57 | C49 | C50 | H58 | 104.7° | 60.1° |
| H57 | C49 | C50 | H59 | 137.1° | 179.9° |
| H58 | C50 | C51 | H60 | 175.4° | 179.9° |
| H58 | C50 | C51 | H61 | 56.6° | 60.0° |
| H59 | C50 | C51 | H60 | 66.3° | 60.0° |
| H59 | C50 | C51 | H61 | 174.9° | 180.0° |
| H60 | C51 | C52 | H62 | 78.9° | 180.0° |
| H60 | C51 | C52 | H63 | 38.7° | 60.0° |
| H61 | C51 | C52 | H62 | 40.0° | 60.0° |
| H61 | C51 | C52 | H63 | 157.5° | 180.0° |
| H62 | C52 | C53 | H64 | 74.9° | 179.9° |
| H62 | C52 | C53 | H65 | 168.3° | 60.0° |
| H63 | C52 | C53 | H64 | 42.7° | 60.0° |
| H63 | C52 | C53 | H65 | 74.1° | 180.0° |
| H64 | C53 | C54 | H66 | 169.4° | 170.0° |
| H65 | C53 | C54 | H66 | 52.6° | 70.0° |
| H66 | C54 | C55 | H67 | 0.5° | 5.9° |
| H67 | C55 | C56 | H68 | 96.7° | 65.6° |
| H67 | C55 | C56 | H69 | 144.8° | 174.4° |
| H68 | C56 | C57 | H70 | 140.1° | 180.0° |
| H68 | C56 | C57 | H71 | 22.3° | 60.0° |
| H69 | C56 | C57 | H70 | 101.4° | 60.0° |
| H69 | C56 | C57 | H71 | 140.8° | 180.0° |
| H70 | C57 | C58 | H72 | 105.9° | 180.0° |
| H70 | C57 | C58 | H73 | 135.6° | 60.0° |
| H71 | C57 | C58 | H72 | 11.9° | 60.0° |
| H71 | C57 | C58 | H73 | 106.5° | 179.9° |
| H72 | C58 | C59 | H74 | 169.5° | 180.0° |
| H72 | C58 | C59 | H75 | 72.1° | 60.0° |
| H73 | C58 | C59 | H74 | 51.1° | 59.9° |
| H73 | C58 | C59 | H75 | 169.5° | 180.0° |
| H74 | C59 | C60 | H76 | 153.7° | 180.0° |
| H74 | C59 | C60 | H77 | 87.2° | 59.9° |
| H75 | C59 | C60 | H76 | 35.4° | 59.9° |
| H75 | C59 | C60 | H77 | 154.4° | 180.0° |
| H76 | C60 | C61 | H78 | 134.6° | 180.0° |
| H76 | C60 | C61 | H79 | 107.0° | 60.0° |
| H77 | C60 | C61 | H78 | 15.6° | 60.0° |
| H77 | C60 | C61 | H79 | 134.0° | 180.0° |
| H78 | C61 | C62 | H80 | 165.3° | 180.0° |
| H78 | C61 | C62 | H81 | 46.3° | 59.9° |
| H79 | C61 | C62 | H80 | 76.3° | 59.9° |
| H79 | C61 | C62 | H81 | 164.7° | 180.0° |
| H80 | C62 | C63 | H82 | 59.5° | 180.0° |
| H80 | C62 | C63 | H83 | 60.5° | 60.0° |
| H80 | C62 | C63 | H84 | 179.5° | 60.0° |
| H81 | C62 | C63 | H82 | 59.5° | 60.0° |
| H81 | C62 | C63 | H83 | 179.5° | 180.0° |
| H81 | C62 | C63 | H84 | 60.5° | 60.0° |
| H82 | C63 | H83 | H84 | 120.0° | 120.1° |
