7ED
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C41 | C42 | doub | 1.38Å | 1.44Å | Aromatic |
| C41 | C40 | sing | 1.39Å | 1.38Å | Aromatic |
| C42 | C37 | sing | 1.38Å | 1.35Å | Aromatic |
| O6 | C05 | doub | 1.21Å | 1.18Å | |
| O8 | C40 | sing | 1.36Å | 1.44Å | |
| C40 | C39 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C06 | O5 | sing | 1.45Å | 1.43Å | |
| C07 | C08 | sing | 1.53Å | 1.57Å | |
| C05 | O5 | sing | 1.34Å | 1.43Å | |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| C37 | C03 | sing | 1.51Å | 1.51Å | |
| C37 | C38 | doub | 1.38Å | 1.43Å | Aromatic |
| C08 | C09 | sing | 1.53Å | 1.56Å | |
| C32 | C33 | doub | 1.38Å | 1.40Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.53Å | 1.57Å | |
| C39 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | C34 | sing | 1.39Å | 1.41Å | Aromatic |
| C04 | C31 | sing | 1.51Å | 1.59Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C31 | C36 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | O7 | sing | 1.36Å | 1.41Å | |
| C34 | C35 | doub | 1.39Å | 1.39Å | Aromatic |
| C36 | C35 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C38 | H7 | sing | 1.08Å | 1.08Å | |
| C39 | H8 | sing | 1.08Å | 1.08Å | |
| O8 | H9 | sing | 0.97Å | 0.95Å | |
| C41 | H10 | sing | 1.08Å | 1.08Å | |
| C42 | H11 | sing | 1.08Å | 1.08Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C08 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C09 | H20 | sing | 1.09Å | 1.10Å | |
| C36 | H22 | sing | 1.08Å | 1.08Å | |
| C35 | H23 | sing | 1.08Å | 1.08Å | |
| O7 | H24 | sing | 0.97Å | 0.95Å | |
| C33 | H25 | sing | 1.08Å | 1.08Å | |
| C32 | H26 | sing | 1.08Å | 1.08Å | |
| C09 | C10 | sing | 1.53Å | 45.92Å | |
| C10 | C11 | sing | 1.53Å | 0.00Å | |
| C11 | C12 | sing | 1.53Å | 0.00Å | |
| C12 | C13 | sing | 1.53Å | 0.00Å | |
| C13 | O1 | sing | 1.45Å | 0.00Å | |
| O1 | C14 | sing | 1.34Å | 0.00Å | |
| C14 | O2 | doub | 1.21Å | 0.00Å | |
| C14 | C15 | sing | 1.51Å | 0.00Å | |
| C15 | C16 | sing | 1.53Å | 0.00Å | |
| C16 | C17 | sing | 1.53Å | 0.00Å | |
| C15 | C25 | sing | 1.51Å | 0.00Å | |
| C16 | C19 | sing | 1.51Å | 0.00Å | |
| C17 | C18 | sing | 1.53Å | 0.00Å | |
| C25 | C26 | sing | 1.38Å | 0.00Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 0.00Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 0.00Å | Aromatic |
| C28 | C29 | doub | 1.39Å | 0.00Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 0.00Å | Aromatic |
| C30 | C25 | doub | 1.38Å | 0.00Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 0.00Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 0.00Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 0.00Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 0.00Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 0.00Å | Aromatic |
| C24 | C19 | doub | 1.38Å | 0.00Å | Aromatic |
| C28 | O4 | sing | 1.36Å | 0.00Å | |
| C22 | O3 | sing | 1.36Å | 0.00Å | |
| C10 | H21 | sing | 1.09Å | 0.00Å | |
| C10 | H27 | sing | 1.09Å | 0.00Å | |
| C11 | H28 | sing | 1.09Å | 0.00Å | |
| C11 | H29 | sing | 1.09Å | 0.00Å | |
| C12 | H30 | sing | 1.09Å | 0.00Å | |
| C12 | H31 | sing | 1.09Å | 0.00Å | |
| C13 | H32 | sing | 1.09Å | 0.00Å | |
| C13 | H33 | sing | 1.09Å | 0.00Å | |
| C15 | H34 | sing | 1.09Å | 0.00Å | |
| C16 | H35 | sing | 1.09Å | 0.00Å | |
| C17 | H36 | sing | 1.09Å | 0.00Å | |
| C17 | H37 | sing | 1.09Å | 0.00Å | |
| C18 | H38 | sing | 1.09Å | 0.00Å | |
| C18 | H39 | sing | 1.09Å | 0.00Å | |
| C18 | H40 | sing | 1.09Å | 0.00Å | |
| C26 | H41 | sing | 1.08Å | 0.00Å | |
| C27 | H42 | sing | 1.08Å | 0.00Å | |
| C29 | H43 | sing | 1.08Å | 0.00Å | |
| C30 | H44 | sing | 1.08Å | 0.00Å | |
| C20 | H45 | sing | 1.08Å | 0.00Å | |
| C21 | H46 | sing | 1.08Å | 0.00Å | |
| C23 | H47 | sing | 1.08Å | 0.00Å | |
| C24 | H48 | sing | 1.08Å | 0.00Å | |
| O4 | H49 | sing | 0.97Å | 0.00Å | |
| O3 | H50 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C42 | C41 | C40 | 119.8° | 119.9° |
| C41 | C42 | C37 | 119.9° | 120.0° |
| C42 | C41 | H10 | 120.1° | 120.0° |
| C41 | C42 | H11 | 120.1° | 120.0° |
| C41 | C40 | O8 | 120.9° | 120.0° |
| C41 | C40 | C39 | 120.0° | 119.9° |
| C40 | C41 | H10 | 120.1° | 120.0° |
| C42 | C37 | C03 | 120.1° | 119.9° |
| C42 | C37 | C38 | 120.5° | 120.1° |
| C37 | C42 | H11 | 120.1° | 120.0° |
| O6 | C05 | O5 | 117.8° | 119.9° |
| O6 | C05 | C04 | 120.5° | 120.1° |
| O8 | C40 | C39 | 119.1° | 120.1° |
| C40 | O8 | H9 | 109.5° | 114.1° |
| C40 | C39 | C38 | 120.4° | 120.0° |
| C40 | C39 | H8 | 119.8° | 120.0° |
| C07 | C06 | O5 | 106.6° | 109.5° |
| C06 | C07 | C08 | 113.9° | 109.5° |
| C07 | C06 | H13 | 110.2° | 109.4° |
| C07 | C06 | H14 | 110.2° | 109.5° |
| C06 | C07 | H15 | 108.4° | 109.4° |
| C06 | C07 | H16 | 108.3° | 109.5° |
| C06 | O5 | C05 | 114.8° | 117.0° |
| O5 | C06 | H13 | 110.2° | 109.5° |
| O5 | C06 | H14 | 110.2° | 109.5° |
| C07 | C08 | C09 | 112.2° | 109.5° |
| C08 | C07 | H15 | 108.4° | 109.4° |
| C08 | C07 | H16 | 108.4° | 109.5° |
| C07 | C08 | H17 | 108.8° | 109.5° |
| C07 | C08 | H18 | 108.8° | 109.5° |
| O5 | C05 | C04 | 119.2° | 120.0° |
| C05 | C04 | C03 | 112.4° | 109.5° |
| C05 | C04 | C31 | 111.9° | 109.5° |
| C05 | C04 | H12 | 107.1° | 109.5° |
| C03 | C37 | C38 | 119.3° | 119.9° |
| C37 | C03 | C04 | 111.3° | 109.4° |
| C37 | C03 | C02 | 108.5° | 109.5° |
| C37 | C03 | H6 | 108.8° | 109.5° |
| C37 | C38 | C39 | 119.4° | 120.0° |
| C37 | C38 | H7 | 120.3° | 120.0° |
| C09 | C08 | H17 | 108.8° | 109.4° |
| C09 | C08 | H18 | 108.8° | 109.5° |
| C08 | C09 | H19 | 123.0° | 109.4° |
| C08 | C09 | H20 | 123.1° | 109.5° |
| C08 | C09 | C10 | 38.3° | 109.5° |
| C33 | C32 | C31 | 120.8° | 120.0° |
| C32 | C33 | C34 | 118.8° | 119.9° |
| C32 | C33 | H25 | 120.6° | 120.1° |
| C33 | C32 | H26 | 119.6° | 119.9° |
| C32 | C31 | C04 | 122.6° | 119.9° |
| C32 | C31 | C36 | 119.1° | 120.2° |
| C31 | C32 | H26 | 119.6° | 120.0° |
| C04 | C03 | C02 | 111.4° | 109.5° |
| C03 | C04 | C31 | 111.4° | 109.4° |
| C04 | C03 | H6 | 108.6° | 109.5° |
| C03 | C04 | H12 | 107.2° | 109.5° |
| C03 | C02 | C01 | 114.3° | 109.5° |
| C03 | C02 | H4 | 108.3° | 109.5° |
| C03 | C02 | H5 | 108.2° | 109.5° |
| C02 | C03 | H6 | 108.2° | 109.5° |
| C39 | C38 | H7 | 120.3° | 120.0° |
| C38 | C39 | H8 | 119.8° | 120.0° |
| C33 | C34 | O7 | 120.3° | 120.0° |
| C33 | C34 | C35 | 120.5° | 119.9° |
| C34 | C33 | H25 | 120.6° | 120.0° |
| C04 | C31 | C36 | 118.3° | 119.9° |
| C31 | C04 | H12 | 106.4° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 108.2° | 109.5° |
| C01 | C02 | H5 | 108.3° | 109.5° |
| C31 | C36 | C35 | 120.6° | 120.0° |
| C31 | C36 | H22 | 119.7° | 120.0° |
| O7 | C34 | C35 | 119.3° | 120.1° |
| C34 | O7 | H24 | 109.5° | 114.0° |
| C34 | C35 | C36 | 120.2° | 120.0° |
| C34 | C35 | H23 | 119.9° | 120.0° |
| C35 | C36 | H22 | 119.7° | 120.0° |
| C36 | C35 | H23 | 119.9° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H13 | C06 | H14 | 109.5° | 109.5° |
| H15 | C07 | H16 | 109.5° | 109.5° |
| H17 | C08 | H18 | 109.5° | 109.4° |
| H19 | C09 | H20 | 109.5° | 109.4° |
| H19 | C09 | C10 | 123.0° | 109.4° |
| H20 | C09 | C10 | 123.1° | 109.5° |
| C09 | C10 | C11 | 90.0° | 109.5° |
| C09 | C10 | H21 | 90.0° | 109.4° |
| C09 | C10 | H27 | 90.0° | 109.5° |
| C10 | C11 | C12 | 90.0° | 109.5° |
| C11 | C10 | H21 | 90.0° | 109.4° |
| C11 | C10 | H27 | 90.0° | 109.5° |
| C10 | C11 | H28 | 90.0° | 109.4° |
| C10 | C11 | H29 | 90.0° | 109.5° |
| C11 | C12 | C13 | 90.0° | 109.5° |
| C12 | C11 | H28 | 90.0° | 109.5° |
| C12 | C11 | H29 | 90.0° | 109.4° |
| C11 | C12 | H30 | 90.0° | 109.4° |
| C11 | C12 | H31 | 90.0° | 109.5° |
| C12 | C13 | O1 | 90.0° | 109.5° |
| C13 | C12 | H30 | 90.0° | 109.5° |
| C13 | C12 | H31 | 90.0° | 109.5° |
| C12 | C13 | H32 | 90.0° | 109.5° |
| C12 | C13 | H33 | 90.0° | 109.5° |
| C13 | O1 | C14 | 90.0° | 117.0° |
| O1 | C13 | H32 | 90.0° | 109.4° |
| O1 | C13 | H33 | 90.0° | 109.5° |
| O1 | C14 | O2 | 90.0° | 120.0° |
| O1 | C14 | C15 | 90.0° | 120.0° |
| O2 | C14 | C15 | 90.0° | 120.0° |
| C14 | C15 | C16 | 90.0° | 109.4° |
| C14 | C15 | C25 | 90.0° | 109.5° |
| C14 | C15 | H34 | 90.0° | 109.5° |
| C15 | C16 | C17 | 90.0° | 109.4° |
| C16 | C15 | C25 | 90.0° | 109.5° |
| C15 | C16 | C19 | 90.0° | 109.5° |
| C16 | C15 | H34 | 90.0° | 109.5° |
| C15 | C16 | H35 | 90.0° | 109.5° |
| C17 | C16 | C19 | 90.0° | 109.4° |
| C16 | C17 | C18 | 90.0° | 109.5° |
| C17 | C16 | H35 | 90.0° | 109.5° |
| C16 | C17 | H36 | 90.0° | 109.4° |
| C16 | C17 | H37 | 90.0° | 109.5° |
| C15 | C25 | C26 | 90.0° | 119.9° |
| C15 | C25 | C30 | 90.0° | 119.9° |
| C25 | C15 | H34 | 90.0° | 109.5° |
| C16 | C19 | C20 | 90.0° | 120.0° |
| C16 | C19 | C24 | 90.0° | 119.9° |
| C19 | C16 | H35 | 90.0° | 109.5° |
| C18 | C17 | H36 | 90.0° | 109.4° |
| C18 | C17 | H37 | 90.0° | 109.5° |
| C17 | C18 | H38 | 90.0° | 109.4° |
| C17 | C18 | H39 | 90.0° | 109.5° |
| C17 | C18 | H40 | 90.0° | 109.5° |
| C25 | C26 | C27 | 90.0° | 120.0° |
| C26 | C25 | C30 | 90.0° | 120.2° |
| C25 | C26 | H41 | 90.0° | 120.0° |
| C26 | C27 | C28 | 90.0° | 120.0° |
| C27 | C26 | H41 | 90.0° | 120.0° |
| C26 | C27 | H42 | 90.0° | 120.0° |
| C27 | C28 | C29 | 90.0° | 119.9° |
| C27 | C28 | O4 | 90.0° | 120.1° |
| C28 | C27 | H42 | 90.0° | 120.0° |
| C28 | C29 | C30 | 90.0° | 120.0° |
| C29 | C28 | O4 | 90.0° | 120.0° |
| C28 | C29 | H43 | 90.0° | 120.0° |
| C29 | C30 | C25 | 90.0° | 120.0° |
| C30 | C29 | H43 | 90.0° | 120.0° |
| C29 | C30 | H44 | 90.0° | 120.0° |
| C25 | C30 | H44 | 90.0° | 120.0° |
| C19 | C20 | C21 | 90.0° | 120.1° |
| C20 | C19 | C24 | 90.0° | 120.1° |
| C19 | C20 | H45 | 90.0° | 119.9° |
| C20 | C21 | C22 | 90.0° | 120.0° |
| C21 | C20 | H45 | 90.0° | 120.0° |
| C20 | C21 | H46 | 90.0° | 120.0° |
| C21 | C22 | C23 | 90.0° | 119.9° |
| C21 | C22 | O3 | 90.0° | 120.0° |
| C22 | C21 | H46 | 90.0° | 120.0° |
| C22 | C23 | C24 | 90.0° | 120.0° |
| C23 | C22 | O3 | 90.0° | 120.1° |
| C22 | C23 | H47 | 90.0° | 120.0° |
| C23 | C24 | C19 | 90.0° | 120.0° |
| C24 | C23 | H47 | 90.0° | 120.0° |
| C23 | C24 | H48 | 90.0° | 120.0° |
| C19 | C24 | H48 | 90.0° | 120.0° |
| C28 | O4 | H49 | 90.0° | 114.0° |
| C22 | O3 | H50 | 90.0° | 114.1° |
| H21 | C10 | H27 | 90.0° | 109.4° |
| H28 | C11 | H29 | 90.0° | 109.4° |
| H30 | C12 | H31 | 90.0° | 109.4° |
| H32 | C13 | H33 | 90.0° | 109.4° |
| H36 | C17 | H37 | 90.0° | 109.5° |
| H38 | C18 | H39 | 90.0° | 109.4° |
| H38 | C18 | H40 | 90.0° | 109.5° |
| H39 | C18 | H40 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C42 | C41 | C40 | H10 | 180.0° | 179.5° |
| C41 | C42 | C37 | H11 | 180.0° | 179.6° |
| C42 | C41 | C40 | O8 | 179.7° | 179.7° |
| C42 | C41 | C40 | C39 | 0.3° | 0.2° |
| C41 | C42 | C37 | C03 | 179.5° | 179.7° |
| C41 | C42 | C37 | C38 | 0.5° | 0.5° |
| C40 | C41 | C42 | C37 | 0.1° | 0.5° |
| C41 | C40 | O8 | C39 | 179.3° | 179.9° |
| C41 | C40 | C39 | C38 | 0.4° | 0.0° |
| C41 | C40 | C39 | H8 | 179.6° | 180.0° |
| C41 | C40 | O8 | H9 | 180.0° | 89.9° |
| C40 | C41 | C42 | H11 | 179.9° | 180.0° |
| C42 | C37 | C03 | C38 | 179.0° | 179.8° |
| C42 | C37 | C03 | C04 | 119.8° | 59.8° |
| C42 | C37 | C03 | C02 | 117.3° | 60.2° |
| C42 | C37 | C38 | C39 | 0.5° | 0.2° |
| C42 | C37 | C03 | H6 | 0.2° | 179.7° |
| C42 | C37 | C38 | H7 | 179.5° | 179.8° |
| C37 | C42 | C41 | H10 | 179.9° | 180.0° |
| O6 | C05 | O5 | C06 | 16.2° | 0.0° |
| O6 | C05 | O5 | C04 | 161.8° | 180.0° |
| O6 | C05 | C04 | C03 | 63.0° | 0.0° |
| O6 | C05 | C04 | C31 | 63.3° | 120.0° |
| O6 | C05 | C04 | H12 | 179.6° | 120.0° |
| O8 | C40 | C39 | C38 | 179.7° | 179.9° |
| O8 | C40 | C39 | H8 | 0.3° | 0.0° |
| O8 | C40 | C41 | H10 | 0.3° | 0.2° |
| C40 | C39 | C38 | C37 | 0.0° | 0.0° |
| C40 | C39 | C38 | H8 | 180.0° | 180.0° |
| C40 | C39 | C38 | H7 | 180.0° | 180.0° |
| C39 | C40 | O8 | H9 | 0.7° | 90.0° |
| C39 | C40 | C41 | H10 | 179.6° | 179.8° |
| C07 | C06 | O5 | H13 | 119.5° | 119.9° |
| C07 | C06 | O5 | H14 | 119.5° | 120.1° |
| C06 | C07 | C08 | H15 | 120.7° | 119.9° |
| C06 | C07 | C08 | H16 | 120.7° | 120.1° |
| C07 | C06 | O5 | C05 | 134.6° | 179.9° |
| C06 | C07 | C08 | C09 | 140.5° | 180.0° |
| C07 | C06 | H13 | H14 | 121.3° | 120.0° |
| C06 | C07 | H15 | H16 | 118.0° | 120.0° |
| C06 | C07 | C08 | H17 | 99.1° | 60.0° |
| C06 | C07 | C08 | H18 | 20.0° | 59.9° |
| O5 | C06 | C07 | C08 | 101.7° | 180.0° |
| C06 | O5 | C05 | C04 | 178.0° | 180.0° |
| O5 | C06 | H13 | H14 | 121.3° | 120.0° |
| O5 | C06 | C07 | H15 | 19.0° | 60.0° |
| O5 | C06 | C07 | H16 | 137.6° | 59.9° |
| C07 | C08 | C09 | H17 | 120.4° | 120.0° |
| C07 | C08 | C09 | H18 | 120.4° | 120.1° |
| C08 | C07 | C06 | H13 | 17.8° | 60.1° |
| C08 | C07 | C06 | H14 | 138.7° | 59.9° |
| C08 | C07 | H15 | H16 | 118.0° | 120.0° |
| C07 | C08 | H17 | H18 | 118.7° | 120.0° |
| C07 | C08 | C09 | H19 | 112.6° | 60.0° |
| C07 | C08 | C09 | H20 | 93.4° | 59.9° |
| C07 | C08 | C09 | C10 | 9.6° | 180.0° |
| O5 | C05 | C04 | C03 | 135.7° | 180.0° |
| O5 | C05 | C04 | C31 | 98.0° | 60.0° |
| O5 | C05 | C04 | H12 | 18.3° | 60.1° |
| C05 | O5 | C06 | H13 | 105.9° | 60.0° |
| C05 | O5 | C06 | H14 | 15.0° | 60.0° |
| C05 | C04 | C03 | C37 | 47.6° | 65.4° |
| C05 | C04 | C31 | C32 | 40.1° | 55.0° |
| C05 | C04 | C03 | C31 | 126.5° | 120.0° |
| C05 | C04 | C03 | H12 | 117.4° | 120.0° |
| C05 | C04 | C03 | C02 | 168.8° | 174.6° |
| C05 | C04 | C31 | H12 | 116.7° | 120.1° |
| C05 | C04 | C31 | C36 | 139.2° | 124.7° |
| C05 | C04 | C03 | H6 | 72.1° | 54.6° |
| C37 | C03 | C04 | C02 | 121.2° | 120.0° |
| C37 | C03 | C04 | H6 | 119.7° | 120.0° |
| C37 | C03 | C02 | H6 | 117.8° | 120.0° |
| C03 | C37 | C38 | C39 | 179.5° | 180.0° |
| C37 | C03 | C04 | C31 | 174.1° | 174.6° |
| C37 | C03 | C02 | C01 | 73.3° | 65.4° |
| C37 | C03 | C02 | H4 | 47.4° | 174.6° |
| C37 | C03 | C02 | H5 | 165.9° | 54.6° |
| C03 | C37 | C38 | H7 | 0.5° | 0.0° |
| C03 | C37 | C42 | H11 | 0.4° | 0.2° |
| C37 | C03 | C04 | H12 | 69.8° | 54.6° |
| C38 | C37 | C03 | C04 | 61.1° | 120.0° |
| C38 | C37 | C03 | C02 | 61.8° | 120.0° |
| C37 | C38 | C39 | H7 | 180.0° | 180.0° |
| C38 | C37 | C03 | H6 | 179.2° | 0.0° |
| C37 | C38 | C39 | H8 | 180.0° | 180.0° |
| C38 | C37 | C42 | H11 | 179.5° | 180.0° |
| C09 | C08 | C07 | H15 | 19.8° | 60.1° |
| C09 | C08 | C07 | H16 | 98.9° | 59.9° |
| C09 | C08 | H17 | H18 | 118.8° | 120.0° |
| C08 | C09 | H19 | H20 | 157.0° | 120.0° |
| C08 | C09 | H19 | C10 | 46.0° | 120.0° |
| C08 | C09 | H20 | C10 | 46.1° | 120.1° |
| C08 | C09 | C10 | C11 | 90.0° | 180.0° |
| C08 | C09 | C10 | H21 | 90.0° | 60.1° |
| C08 | C09 | C10 | H27 | 90.0° | 59.9° |
| C33 | C32 | C31 | H26 | 180.0° | 179.5° |
| C32 | C33 | C34 | H25 | 180.0° | 179.7° |
| C33 | C32 | C31 | C04 | 179.4° | 179.8° |
| C33 | C32 | C31 | C36 | 0.1° | 0.5° |
| C32 | C33 | C34 | O7 | 179.9° | 179.8° |
| C32 | C33 | C34 | C35 | 0.8° | 0.3° |
| C32 | C31 | C04 | C03 | 86.7° | 65.0° |
| C31 | C32 | C33 | C34 | 0.4° | 0.5° |
| C32 | C31 | C04 | C36 | 179.3° | 179.7° |
| C32 | C31 | C36 | C35 | 0.2° | 0.2° |
| C32 | C31 | C04 | H12 | 156.7° | 175.0° |
| C32 | C31 | C36 | H22 | 179.8° | 179.7° |
| C31 | C32 | C33 | H25 | 179.6° | 179.7° |
| C04 | C03 | C02 | H6 | 119.3° | 120.0° |
| C03 | C04 | C31 | H12 | 116.5° | 120.0° |
| C04 | C03 | C02 | C01 | 163.8° | 174.6° |
| C03 | C04 | C31 | C36 | 94.0° | 115.3° |
| C04 | C03 | C02 | H4 | 75.5° | 54.6° |
| C04 | C03 | C02 | H5 | 43.1° | 65.4° |
| C02 | C03 | C04 | C31 | 64.6° | 54.6° |
| C03 | C02 | C01 | H4 | 120.7° | 120.0° |
| C03 | C02 | C01 | H5 | 120.7° | 120.0° |
| C03 | C02 | C01 | H1 | 180.0° | 175.3° |
| C03 | C02 | C01 | H2 | 60.0° | 64.8° |
| C03 | C02 | C01 | H3 | 60.0° | 55.2° |
| C03 | C02 | H4 | H5 | 117.8° | 120.0° |
| C02 | C03 | C04 | H12 | 51.4° | 65.4° |
| C33 | C34 | O7 | C35 | 179.2° | 180.0° |
| C33 | C34 | C35 | C36 | 0.6° | 0.0° |
| C33 | C34 | C35 | H23 | 179.4° | 180.0° |
| C33 | C34 | O7 | H24 | 180.0° | 90.1° |
| C34 | C33 | C32 | H26 | 179.6° | 180.0° |
| C04 | C31 | C36 | C35 | 179.5° | 179.9° |
| C31 | C04 | C03 | H6 | 54.4° | 65.4° |
| C04 | C31 | C36 | H22 | 0.5° | 0.0° |
| C04 | C31 | C32 | H26 | 0.6° | 0.3° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 117.8° | 120.0° |
| C01 | C02 | C03 | H6 | 44.5° | 54.6° |
| C31 | C36 | C35 | C34 | 0.1° | 0.0° |
| C31 | C36 | C35 | H22 | 180.0° | 180.0° |
| C36 | C31 | C04 | H12 | 22.5° | 4.7° |
| C31 | C36 | C35 | H23 | 179.9° | 180.0° |
| C36 | C31 | C32 | H26 | 179.9° | 180.0° |
| O7 | C34 | C35 | C36 | 179.8° | 180.0° |
| O7 | C34 | C35 | H23 | 0.2° | 0.0° |
| O7 | C34 | C33 | H25 | 0.0° | 0.0° |
| C34 | C35 | C36 | H23 | 180.0° | 180.0° |
| C34 | C35 | C36 | H22 | 179.9° | 180.0° |
| C35 | C34 | O7 | H24 | 0.8° | 90.0° |
| C35 | C34 | C33 | H25 | 179.2° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 59.3° | 64.7° |
| H1 | C01 | C02 | H5 | 59.3° | 55.2° |
| H2 | C01 | C02 | H4 | 179.3° | 55.2° |
| H2 | C01 | C02 | H5 | 60.7° | 175.2° |
| H3 | C01 | C02 | H4 | 60.7° | 175.2° |
| H3 | C01 | C02 | H5 | 179.3° | 64.8° |
| H4 | C02 | C03 | H6 | 165.2° | 65.4° |
| H5 | C02 | C03 | H6 | 76.3° | 174.6° |
| H6 | C03 | C04 | H12 | 170.5° | 174.6° |
| H7 | C38 | C39 | H8 | 0.0° | 0.1° |
| H10 | C41 | C42 | H11 | 0.1° | 0.4° |
| H13 | C06 | C07 | H15 | 138.5° | 180.0° |
| H13 | C06 | C07 | H16 | 102.8° | 60.0° |
| H14 | C06 | C07 | H15 | 100.6° | 60.0° |
| H14 | C06 | C07 | H16 | 18.1° | 180.0° |
| H15 | C07 | C08 | H17 | 140.2° | 180.0° |
| H15 | C07 | C08 | H18 | 100.6° | 60.0° |
| H16 | C07 | C08 | H17 | 21.6° | 60.1° |
| H16 | C07 | C08 | H18 | 140.7° | 180.0° |
| H17 | C08 | C09 | H19 | 7.8° | 180.0° |
| H17 | C08 | C09 | H20 | 146.2° | 60.1° |
| H17 | C08 | C09 | C10 | 110.8° | 60.0° |
| H18 | C08 | C09 | H19 | 126.9° | 60.1° |
| H18 | C08 | C09 | H20 | 27.0° | 180.0° |
| H18 | C08 | C09 | C10 | 130.0° | 59.9° |
| H19 | C09 | H20 | C10 | 156.9° | 120.0° |
| H19 | C09 | C10 | C11 | 90.0° | 60.1° |
| H19 | C09 | C10 | H21 | 90.0° | 180.0° |
| H19 | C09 | C10 | H27 | 90.0° | 60.0° |
| H20 | C09 | C10 | C11 | 90.0° | 59.9° |
| H20 | C09 | C10 | H21 | 90.0° | 60.0° |
| H20 | C09 | C10 | H27 | 90.0° | 180.0° |
| H22 | C36 | C35 | H23 | 0.1° | 0.1° |
| H25 | C33 | C32 | H26 | 0.4° | 0.3° |
| C09 | C10 | C11 | H21 | 90.0° | 120.0° |
| C09 | C10 | C11 | H27 | 90.0° | 120.1° |
| C09 | C10 | C11 | C12 | 90.0° | 180.0° |
| C09 | C10 | H21 | H27 | 90.0° | 120.0° |
| C09 | C10 | C11 | H28 | 90.0° | 60.0° |
| C09 | C10 | C11 | H29 | 90.0° | 60.0° |
| C10 | C11 | C12 | H28 | 90.0° | 120.0° |
| C10 | C11 | C12 | H29 | 90.0° | 120.1° |
| C10 | C11 | C12 | C13 | 90.0° | 180.0° |
| C11 | C10 | H21 | H27 | 90.0° | 120.0° |
| C10 | C11 | H28 | H29 | 90.0° | 120.0° |
| C10 | C11 | C12 | H30 | 90.0° | 60.0° |
| C10 | C11 | C12 | H31 | 90.0° | 59.9° |
| C11 | C12 | C13 | H30 | 90.0° | 119.9° |
| C11 | C12 | C13 | H31 | 90.0° | 120.1° |
| C11 | C12 | C13 | O1 | 90.0° | 180.0° |
| C12 | C11 | C10 | H21 | 90.0° | 60.0° |
| C12 | C11 | C10 | H27 | 90.0° | 59.9° |
| C12 | C11 | H28 | H29 | 90.0° | 119.9° |
| C11 | C12 | H30 | H31 | 90.0° | 119.9° |
| C11 | C12 | C13 | H32 | 90.0° | 60.0° |
| C11 | C12 | C13 | H33 | 90.0° | 59.9° |
| C12 | C13 | O1 | H32 | 90.0° | 120.0° |
| C12 | C13 | O1 | H33 | 90.0° | 120.1° |
| C12 | C13 | O1 | C14 | 90.0° | 180.0° |
| C13 | C12 | C11 | H28 | 90.0° | 60.0° |
| C13 | C12 | C11 | H29 | 90.0° | 59.9° |
| C13 | C12 | H30 | H31 | 90.0° | 120.1° |
| C12 | C13 | H32 | H33 | 90.0° | 120.1° |
| C13 | O1 | C14 | O2 | 90.0° | 0.0° |
| C13 | O1 | C14 | C15 | 90.0° | 180.0° |
| O1 | C13 | C12 | H30 | 90.0° | 60.1° |
| O1 | C13 | C12 | H31 | 90.0° | 59.9° |
| O1 | C13 | H32 | H33 | 90.0° | 119.9° |
| O1 | C14 | O2 | C15 | 90.0° | 180.0° |
| O1 | C14 | C15 | C16 | 90.0° | 180.0° |
| O1 | C14 | C15 | C25 | 90.0° | 60.0° |
| C14 | O1 | C13 | H32 | 90.0° | 60.0° |
| C14 | O1 | C13 | H33 | 90.0° | 59.9° |
| O1 | C14 | C15 | H34 | 90.0° | 60.0° |
| O2 | C14 | C15 | C16 | 90.0° | 0.0° |
| O2 | C14 | C15 | C25 | 90.0° | 120.0° |
| O2 | C14 | C15 | H34 | 90.0° | 120.0° |
| C14 | C15 | C16 | C25 | 90.0° | 120.0° |
| C14 | C15 | C16 | H34 | 90.0° | 120.0° |
| C14 | C15 | C16 | C17 | 90.0° | 179.9° |
| C14 | C15 | C25 | H34 | 90.0° | 120.0° |
| C14 | C15 | C16 | C19 | 90.0° | 60.0° |
| C14 | C15 | C25 | C26 | 90.0° | 120.0° |
| C14 | C15 | C25 | C30 | 90.0° | 60.3° |
| C14 | C15 | C16 | H35 | 90.0° | 60.1° |
| C15 | C16 | C17 | C19 | 90.0° | 120.0° |
| C15 | C16 | C17 | H35 | 90.0° | 120.0° |
| C16 | C15 | C25 | H34 | 90.0° | 120.0° |
| C15 | C16 | C19 | H35 | 90.0° | 120.1° |
| C15 | C16 | C17 | C18 | 90.0° | 175.0° |
| C16 | C15 | C25 | C26 | 90.0° | 120.0° |
| C16 | C15 | C25 | C30 | 90.0° | 59.7° |
| C15 | C16 | C19 | C20 | 90.0° | 120.0° |
| C15 | C16 | C19 | C24 | 90.0° | 60.3° |
| C15 | C16 | C17 | H36 | 90.0° | 55.0° |
| C15 | C16 | C17 | H37 | 90.0° | 65.0° |
| C17 | C16 | C15 | C25 | 90.0° | 60.0° |
| C17 | C16 | C19 | H35 | 90.0° | 120.0° |
| C16 | C17 | C18 | H36 | 90.0° | 119.9° |
| C16 | C17 | C18 | H37 | 90.0° | 120.0° |
| C17 | C16 | C19 | C20 | 90.0° | 120.0° |
| C17 | C16 | C19 | C24 | 90.0° | 59.7° |
| C17 | C16 | C15 | H34 | 90.0° | 60.0° |
| C16 | C17 | H36 | H37 | 90.0° | 120.0° |
| C16 | C17 | C18 | H38 | 90.0° | 60.0° |
| C16 | C17 | C18 | H39 | 90.0° | 59.9° |
| C16 | C17 | C18 | H40 | 90.0° | 180.0° |
| C25 | C15 | C16 | C19 | 90.0° | 180.0° |
| C15 | C25 | C26 | C30 | 90.0° | 179.7° |
| C15 | C25 | C26 | C27 | 90.0° | 180.0° |
| C15 | C25 | C30 | C29 | 90.0° | 179.8° |
| C25 | C15 | C16 | H35 | 90.0° | 60.0° |
| C15 | C25 | C26 | H41 | 90.0° | 0.1° |
| C15 | C25 | C30 | H44 | 90.0° | 0.3° |
| C19 | C16 | C17 | C18 | 90.0° | 65.0° |
| C16 | C19 | C20 | C24 | 90.0° | 179.7° |
| C16 | C19 | C20 | C21 | 90.0° | 180.0° |
| C16 | C19 | C24 | C23 | 90.0° | 179.7° |
| C19 | C16 | C15 | H34 | 90.0° | 60.0° |
| C19 | C16 | C17 | H36 | 90.0° | 175.0° |
| C19 | C16 | C17 | H37 | 90.0° | 55.0° |
| C16 | C19 | C20 | H45 | 90.0° | 0.0° |
| C16 | C19 | C24 | H48 | 90.0° | 0.3° |
| C18 | C17 | C16 | H35 | 90.0° | 54.9° |
| C18 | C17 | H36 | H37 | 90.0° | 120.0° |
| C17 | C18 | H38 | H39 | 90.0° | 120.0° |
| C17 | C18 | H38 | H40 | 90.0° | 120.0° |
| C17 | C18 | H39 | H40 | 90.0° | 120.1° |
| C25 | C26 | C27 | H41 | 90.0° | 179.9° |
| C25 | C26 | C27 | C28 | 90.0° | 0.1° |
| C26 | C25 | C30 | C29 | 90.0° | 0.5° |
| C26 | C25 | C15 | H34 | 90.0° | 0.0° |
| C25 | C26 | C27 | H42 | 90.0° | 180.0° |
| C26 | C25 | C30 | H44 | 90.0° | 179.9° |
| C26 | C27 | C28 | H42 | 90.0° | 179.9° |
| C26 | C27 | C28 | C29 | 90.0° | 0.0° |
| C27 | C26 | C25 | C30 | 90.0° | 0.3° |
| C26 | C27 | C28 | O4 | 90.0° | 180.0° |
| C27 | C28 | C29 | O4 | 90.0° | 179.9° |
| C27 | C28 | C29 | C30 | 90.0° | 0.3° |
| C28 | C27 | C26 | H41 | 90.0° | 180.0° |
| C27 | C28 | C29 | H43 | 90.0° | 180.0° |
| C27 | C28 | O4 | H49 | 90.0° | 90.0° |
| C28 | C29 | C30 | H43 | 90.0° | 179.8° |
| C28 | C29 | C30 | C25 | 90.0° | 0.5° |
| C29 | C28 | C27 | H42 | 90.0° | 180.0° |
| C28 | C29 | C30 | H44 | 90.0° | 180.0° |
| C29 | C28 | O4 | H49 | 90.0° | 90.1° |
| C29 | C30 | C25 | H44 | 90.0° | 179.5° |
| C30 | C29 | C28 | O4 | 90.0° | 179.8° |
| C30 | C25 | C15 | H34 | 90.0° | 179.7° |
| C30 | C25 | C26 | H41 | 90.0° | 179.8° |
| C25 | C30 | C29 | H43 | 90.0° | 179.7° |
| C19 | C20 | C21 | H45 | 90.0° | 179.9° |
| C19 | C20 | C21 | C22 | 90.0° | 0.1° |
| C20 | C19 | C24 | C23 | 90.0° | 0.5° |
| C20 | C19 | C16 | H35 | 90.0° | 0.1° |
| C19 | C20 | C21 | H46 | 90.0° | 180.0° |
| C20 | C19 | C24 | H48 | 90.0° | 180.0° |
| C20 | C21 | C22 | H46 | 90.0° | 179.9° |
| C20 | C21 | C22 | C23 | 90.0° | 0.0° |
| C21 | C20 | C19 | C24 | 90.0° | 0.2° |
| C20 | C21 | C22 | O3 | 90.0° | 180.0° |
| C21 | C22 | C23 | O3 | 90.0° | 180.0° |
| C21 | C22 | C23 | C24 | 90.0° | 0.2° |
| C22 | C21 | C20 | H45 | 90.0° | 180.0° |
| C21 | C22 | C23 | H47 | 90.0° | 179.9° |
| C21 | C22 | O3 | H50 | 90.0° | 89.9° |
| C22 | C23 | C24 | H47 | 90.0° | 179.7° |
| C22 | C23 | C24 | C19 | 90.0° | 0.5° |
| C23 | C22 | C21 | H46 | 90.0° | 180.0° |
| C22 | C23 | C24 | H48 | 90.0° | 180.0° |
| C23 | C22 | O3 | H50 | 90.0° | 90.0° |
| C23 | C24 | C19 | H48 | 90.0° | 179.5° |
| C24 | C23 | C22 | O3 | 90.0° | 179.7° |
| C24 | C19 | C16 | H35 | 90.0° | 179.7° |
| C24 | C19 | C20 | H45 | 90.0° | 179.7° |
| C19 | C24 | C23 | H47 | 90.0° | 179.8° |
| O4 | C28 | C27 | H42 | 90.0° | 0.1° |
| O4 | C28 | C29 | H43 | 90.0° | 0.0° |
| O3 | C22 | C21 | H46 | 90.0° | 0.0° |
| O3 | C22 | C23 | H47 | 90.0° | 0.0° |
| H21 | C10 | C11 | H28 | 90.0° | 180.0° |
| H21 | C10 | C11 | H29 | 90.0° | 60.0° |
| H27 | C10 | C11 | H28 | 90.0° | 60.1° |
| H27 | C10 | C11 | H29 | 90.0° | 179.9° |
| H28 | C11 | C12 | H30 | 90.0° | 180.0° |
| H28 | C11 | C12 | H31 | 90.0° | 60.1° |
| H29 | C11 | C12 | H30 | 90.0° | 60.0° |
| H29 | C11 | C12 | H31 | 90.0° | 180.0° |
| H30 | C12 | C13 | H32 | 90.0° | 180.0° |
| H30 | C12 | C13 | H33 | 90.0° | 60.0° |
| H31 | C12 | C13 | H32 | 90.0° | 60.0° |
| H31 | C12 | C13 | H33 | 90.0° | NaN° |
| H34 | C15 | C16 | H35 | 90.0° | 180.0° |
| H35 | C16 | C17 | H36 | 90.0° | 65.0° |
| H35 | C16 | C17 | H37 | 90.0° | 175.0° |
| H36 | C17 | C18 | H38 | 90.0° | 179.9° |
| H36 | C17 | C18 | H39 | 90.0° | 60.0° |
| H36 | C17 | C18 | H40 | 90.0° | 60.1° |
| H37 | C17 | C18 | H38 | 90.0° | 60.0° |
| H37 | C17 | C18 | H39 | 90.0° | 180.0° |
| H37 | C17 | C18 | H40 | 90.0° | 60.0° |
| H38 | C18 | H39 | H40 | 90.0° | 120.0° |
| H41 | C26 | C27 | H42 | 90.0° | 0.1° |
| H43 | C29 | C30 | H44 | 90.0° | 0.2° |
| H45 | C20 | C21 | H46 | 90.0° | 0.1° |
| H47 | C23 | C24 | H48 | 90.0° | 0.3° |
