6IX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C02 | C05 | sing | 1.51Å | 1.55Å | |
| C02 | C04 | sing | 1.53Å | 1.56Å | |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C44 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.59Å | |
| C08 | C43 | doub | 1.38Å | 1.41Å | Aromatic |
| C44 | C43 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | N10 | sing | 1.47Å | 1.48Å | |
| C42 | C40 | sing | 1.53Å | 1.55Å | |
| C34 | C35 | doub | 1.38Å | 1.37Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.36Å | Aromatic |
| C39 | C40 | sing | 1.53Å | 1.60Å | |
| C39 | C12 | sing | 1.53Å | 1.55Å | |
| C35 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| N10 | C11 | sing | 1.47Å | 1.49Å | |
| N10 | C12 | sing | 1.47Å | 1.44Å | |
| C40 | C41 | sing | 1.53Å | 1.60Å | |
| C33 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C30 | C29 | sing | 1.51Å | 1.54Å | |
| C30 | C31 | doub | 1.38Å | 1.35Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | O28 | sing | 1.43Å | 1.45Å | |
| O38 | C13 | doub | 1.21Å | 1.18Å | |
| C13 | N14 | sing | 1.35Å | 1.49Å | |
| O28 | C27 | sing | 1.36Å | 1.45Å | |
| N14 | C15 | sing | 1.47Å | 1.47Å | |
| C21 | C18 | sing | 1.53Å | 1.55Å | |
| C27 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C36 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| N17 | C18 | sing | 1.47Å | 1.46Å | |
| N17 | C16 | sing | 1.35Å | 1.48Å | |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.55Å | |
| C15 | C23 | sing | 1.53Å | 1.50Å | |
| C37 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C20 | sing | 1.53Å | 1.56Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.51Å | 1.53Å | |
| C16 | O22 | doub | 1.21Å | 1.18Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| C03 | H14 | sing | 1.09Å | 1.10Å | |
| C04 | H15 | sing | 1.09Å | 1.10Å | |
| C04 | H16 | sing | 1.09Å | 1.10Å | |
| C04 | H17 | sing | 1.09Å | 1.10Å | |
| C06 | H18 | sing | 1.08Å | 1.08Å | |
| C07 | H19 | sing | 1.08Å | 1.08Å | |
| C09 | H20 | sing | 1.09Å | 1.10Å | |
| C09 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | H31 | sing | 1.08Å | 1.08Å | |
| C29 | H32 | sing | 1.09Å | 1.10Å | |
| C29 | H33 | sing | 1.09Å | 1.10Å | |
| C31 | H34 | sing | 1.08Å | 1.08Å | |
| C32 | H35 | sing | 1.08Å | 1.08Å | |
| C33 | H36 | sing | 1.08Å | 1.08Å | |
| C34 | H37 | sing | 1.08Å | 1.08Å | |
| C35 | H38 | sing | 1.08Å | 1.08Å | |
| C36 | H39 | sing | 1.08Å | 1.08Å | |
| C37 | H40 | sing | 1.08Å | 1.08Å | |
| C39 | H41 | sing | 1.09Å | 1.10Å | |
| C39 | H42 | sing | 1.09Å | 1.10Å | |
| C40 | H43 | sing | 1.09Å | 1.10Å | |
| C41 | H44 | sing | 1.09Å | 1.10Å | |
| C41 | H45 | sing | 1.09Å | 1.10Å | |
| C41 | H46 | sing | 1.09Å | 1.10Å | |
| C42 | H47 | sing | 1.09Å | 1.10Å | |
| C42 | H48 | sing | 1.09Å | 1.10Å | |
| C42 | H49 | sing | 1.09Å | 1.10Å | |
| C43 | H50 | sing | 1.08Å | 1.08Å | |
| C44 | H51 | sing | 1.08Å | 1.08Å | |
| N14 | H53 | sing | 0.97Å | 1.00Å | |
| N17 | H54 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C01 | 109.6° | 109.5° |
| C03 | C02 | C05 | 108.8° | 109.5° |
| C03 | C02 | C04 | 109.1° | 109.5° |
| C02 | C03 | H12 | 109.5° | 109.5° |
| C02 | C03 | H13 | 109.5° | 109.5° |
| C02 | C03 | H14 | 109.5° | 109.5° |
| C07 | C06 | C05 | 120.1° | 120.0° |
| C06 | C07 | C08 | 120.2° | 120.0° |
| C07 | C06 | H18 | 120.0° | 120.0° |
| C06 | C07 | H19 | 119.9° | 120.0° |
| C06 | C05 | C02 | 119.1° | 120.0° |
| C06 | C05 | C44 | 119.8° | 120.0° |
| C05 | C06 | H18 | 120.0° | 120.0° |
| C01 | C02 | C05 | 110.7° | 109.5° |
| C01 | C02 | C04 | 108.9° | 109.4° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.5° |
| C05 | C02 | C04 | 109.6° | 109.5° |
| C02 | C05 | C44 | 121.1° | 120.0° |
| C02 | C04 | H15 | 109.5° | 109.4° |
| C02 | C04 | H16 | 109.5° | 109.4° |
| C02 | C04 | H17 | 109.5° | 109.5° |
| C07 | C08 | C09 | 119.0° | 120.0° |
| C07 | C08 | C43 | 119.8° | 120.0° |
| C08 | C07 | H19 | 119.9° | 120.0° |
| C05 | C44 | C43 | 120.1° | 120.0° |
| C05 | C44 | H51 | 120.0° | 120.0° |
| C09 | C08 | C43 | 121.2° | 120.0° |
| C08 | C09 | N10 | 111.2° | 109.5° |
| C08 | C09 | H20 | 109.0° | 109.5° |
| C08 | C09 | H21 | 109.1° | 109.5° |
| C08 | C43 | C44 | 120.0° | 120.0° |
| C08 | C43 | H50 | 120.0° | 120.0° |
| C44 | C43 | H50 | 120.0° | 120.0° |
| C43 | C44 | H51 | 120.0° | 120.0° |
| C09 | N10 | C11 | 109.7° | 111.0° |
| C09 | N10 | C12 | 112.9° | 111.0° |
| N10 | C09 | H20 | 109.0° | 109.5° |
| N10 | C09 | H21 | 109.0° | 109.4° |
| C42 | C40 | C39 | 110.9° | 109.5° |
| C42 | C40 | C41 | 110.8° | 109.5° |
| C42 | C40 | H43 | 108.4° | 109.5° |
| C40 | C42 | H47 | 109.5° | 109.5° |
| C40 | C42 | H48 | 109.5° | 109.5° |
| C40 | C42 | H49 | 109.5° | 109.5° |
| C35 | C34 | C33 | 119.3° | 120.0° |
| C34 | C35 | C30 | 119.4° | 120.0° |
| C35 | C34 | H37 | 120.3° | 120.0° |
| C34 | C35 | H38 | 120.3° | 120.0° |
| C34 | C33 | C32 | 122.0° | 120.0° |
| C34 | C33 | H36 | 119.0° | 120.0° |
| C33 | C34 | H37 | 120.4° | 120.0° |
| C40 | C39 | C12 | 110.8° | 109.5° |
| C39 | C40 | C41 | 110.9° | 109.5° |
| C40 | C39 | H41 | 109.1° | 109.4° |
| C40 | C39 | H42 | 109.1° | 109.4° |
| C39 | C40 | H43 | 107.8° | 109.4° |
| C39 | C12 | N10 | 114.1° | 109.5° |
| C39 | C12 | C13 | 108.5° | 109.5° |
| C39 | C12 | H25 | 108.8° | 109.5° |
| C12 | C39 | H41 | 109.2° | 109.5° |
| C12 | C39 | H42 | 109.2° | 109.5° |
| C35 | C30 | C29 | 119.2° | 120.0° |
| C35 | C30 | C31 | 121.0° | 120.0° |
| C30 | C35 | H38 | 120.3° | 120.0° |
| C11 | N10 | C12 | 109.0° | 111.0° |
| N10 | C11 | H22 | 109.5° | 109.5° |
| N10 | C11 | H23 | 109.5° | 109.4° |
| N10 | C11 | H24 | 109.5° | 109.5° |
| N10 | C12 | C13 | 106.2° | 109.5° |
| N10 | C12 | H25 | 110.2° | 109.5° |
| C41 | C40 | H43 | 107.8° | 109.4° |
| C40 | C41 | H44 | 109.5° | 109.5° |
| C40 | C41 | H45 | 109.5° | 109.5° |
| C40 | C41 | H46 | 109.5° | 109.5° |
| C33 | C32 | C31 | 118.2° | 120.0° |
| C33 | C32 | H35 | 120.9° | 120.0° |
| C32 | C33 | H36 | 119.0° | 120.0° |
| C12 | C13 | O38 | 121.0° | 120.0° |
| C12 | C13 | N14 | 118.5° | 120.0° |
| C13 | C12 | H25 | 108.9° | 109.5° |
| C29 | C30 | C31 | 119.8° | 120.0° |
| C30 | C29 | O28 | 106.6° | 109.5° |
| C30 | C29 | H32 | 110.2° | 109.5° |
| C30 | C29 | H33 | 110.2° | 109.4° |
| C30 | C31 | C32 | 120.0° | 120.0° |
| C30 | C31 | H34 | 120.0° | 119.9° |
| C32 | C31 | H34 | 120.0° | 120.0° |
| C31 | C32 | H35 | 120.9° | 120.0° |
| C29 | O28 | C27 | 113.7° | 117.0° |
| O28 | C29 | H32 | 110.2° | 109.5° |
| O28 | C29 | H33 | 110.2° | 109.5° |
| O38 | C13 | N14 | 120.5° | 120.0° |
| C13 | N14 | C15 | 120.7° | 120.0° |
| C13 | N14 | H53 | 119.6° | 120.0° |
| O28 | C27 | C26 | 120.5° | 120.0° |
| O28 | C27 | C36 | 119.3° | 120.0° |
| N14 | C15 | C16 | 111.7° | 109.5° |
| N14 | C15 | C23 | 105.6° | 109.5° |
| N14 | C15 | H1 | 109.7° | 109.4° |
| C15 | N14 | H53 | 119.7° | 119.9° |
| C21 | C18 | N17 | 108.8° | 109.4° |
| C21 | C18 | C20 | 108.6° | 109.5° |
| C21 | C18 | C19 | 108.7° | 109.5° |
| C18 | C21 | H5 | 109.5° | 109.5° |
| C18 | C21 | H6 | 109.5° | 109.5° |
| C18 | C21 | H7 | 109.4° | 109.5° |
| C26 | C27 | C36 | 120.2° | 120.0° |
| C27 | C26 | C25 | 120.0° | 119.9° |
| C27 | C26 | H8 | 120.0° | 120.1° |
| C27 | C36 | C37 | 119.8° | 119.9° |
| C27 | C36 | H39 | 120.1° | 120.1° |
| C26 | C25 | C24 | 119.6° | 120.1° |
| C25 | C26 | H8 | 120.0° | 120.0° |
| C26 | C25 | H31 | 120.2° | 119.9° |
| C36 | C37 | C24 | 120.2° | 120.1° |
| C37 | C36 | H39 | 120.1° | 120.0° |
| C36 | C37 | H40 | 119.9° | 119.9° |
| C18 | N17 | C16 | 123.7° | 120.0° |
| N17 | C18 | C20 | 110.2° | 109.5° |
| N17 | C18 | C19 | 109.8° | 109.5° |
| C18 | N17 | H54 | 118.1° | 119.9° |
| N17 | C16 | C15 | 118.3° | 120.0° |
| N17 | C16 | O22 | 122.2° | 120.0° |
| C16 | N17 | H54 | 118.2° | 120.1° |
| C25 | C24 | C37 | 120.2° | 120.1° |
| C25 | C24 | C23 | 120.8° | 119.9° |
| C24 | C25 | H31 | 120.2° | 120.0° |
| C16 | C15 | C23 | 111.8° | 109.5° |
| C15 | C16 | O22 | 119.5° | 120.0° |
| C16 | C15 | H1 | 108.7° | 109.5° |
| C15 | C23 | C24 | 107.5° | 109.5° |
| C23 | C15 | H1 | 109.3° | 109.5° |
| C15 | C23 | H29 | 109.9° | 109.4° |
| C15 | C23 | H30 | 110.0° | 109.4° |
| C37 | C24 | C23 | 119.0° | 119.9° |
| C24 | C37 | H40 | 119.9° | 120.0° |
| C20 | C18 | C19 | 110.5° | 109.5° |
| C18 | C20 | H2 | 109.5° | 109.5° |
| C18 | C20 | H3 | 109.5° | 109.5° |
| C18 | C20 | H4 | 109.5° | 109.5° |
| C18 | C19 | H26 | 109.5° | 109.5° |
| C18 | C19 | H27 | 109.5° | 109.4° |
| C18 | C19 | H28 | 109.5° | 109.5° |
| C24 | C23 | H29 | 110.0° | 109.5° |
| C24 | C23 | H30 | 110.0° | 109.5° |
| H2 | C20 | H3 | 109.4° | 109.5° |
| H2 | C20 | H4 | 109.5° | 109.4° |
| H3 | C20 | H4 | 109.5° | 109.4° |
| H5 | C21 | H6 | 109.5° | 109.4° |
| H5 | C21 | H7 | 109.5° | 109.4° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H11 | 109.5° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.4° |
| H12 | C03 | H13 | 109.5° | 109.5° |
| H12 | C03 | H14 | 109.5° | 109.4° |
| H13 | C03 | H14 | 109.5° | 109.5° |
| H15 | C04 | H16 | 109.4° | 109.5° |
| H15 | C04 | H17 | 109.5° | 109.5° |
| H16 | C04 | H17 | 109.5° | 109.5° |
| H20 | C09 | H21 | 109.5° | 109.5° |
| H22 | C11 | H23 | 109.5° | 109.5° |
| H22 | C11 | H24 | 109.5° | 109.5° |
| H23 | C11 | H24 | 109.4° | 109.5° |
| H26 | C19 | H27 | 109.5° | 109.5° |
| H26 | C19 | H28 | 109.4° | 109.5° |
| H27 | C19 | H28 | 109.5° | 109.5° |
| H29 | C23 | H30 | 109.5° | 109.5° |
| H32 | C29 | H33 | 109.4° | 109.5° |
| H41 | C39 | H42 | 109.5° | 109.4° |
| H44 | C41 | H45 | 109.5° | 109.4° |
| H44 | C41 | H46 | 109.4° | 109.4° |
| H45 | C41 | H46 | 109.5° | 109.5° |
| H47 | C42 | H48 | 109.5° | 109.5° |
| H47 | C42 | H49 | 109.4° | 109.4° |
| H48 | C42 | H49 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C05 | C06 | 23.3° | 120.2° |
| C03 | C02 | C01 | C05 | 120.0° | 120.0° |
| C03 | C02 | C01 | C04 | 119.4° | 120.0° |
| C03 | C02 | C05 | C04 | 119.3° | 120.0° |
| C03 | C02 | C05 | C44 | 156.9° | 60.0° |
| C03 | C02 | C01 | H9 | 180.0° | 180.0° |
| C03 | C02 | C01 | H10 | 60.0° | 60.0° |
| C03 | C02 | C01 | H11 | 60.0° | 60.0° |
| C02 | C03 | H12 | H13 | 120.0° | 120.1° |
| C02 | C03 | H12 | H14 | 120.0° | 120.0° |
| C02 | C03 | H13 | H14 | 120.0° | 120.0° |
| C03 | C02 | C04 | H15 | 180.0° | 180.0° |
| C03 | C02 | C04 | H16 | 60.0° | 60.0° |
| C03 | C02 | C04 | H17 | 60.0° | 60.0° |
| C07 | C06 | C05 | H18 | 180.0° | 179.9° |
| C07 | C06 | C05 | C02 | 179.7° | 180.0° |
| C06 | C07 | C08 | H19 | 180.0° | 179.9° |
| C07 | C06 | C05 | C44 | 0.0° | 0.2° |
| C06 | C07 | C08 | C09 | 179.8° | 180.0° |
| C06 | C07 | C08 | C43 | 0.2° | 0.1° |
| C06 | C05 | C02 | C01 | 143.9° | 119.8° |
| C06 | C05 | C02 | C44 | 179.8° | 179.8° |
| C06 | C05 | C02 | C04 | 95.9° | 0.2° |
| C05 | C06 | C07 | C08 | 0.0° | 0.1° |
| C06 | C05 | C44 | C43 | 0.1° | 0.5° |
| C05 | C06 | C07 | H19 | 180.0° | 180.0° |
| C06 | C05 | C44 | H51 | 179.9° | 179.8° |
| C01 | C02 | C05 | C04 | 120.2° | 120.0° |
| C01 | C02 | C05 | C44 | 36.4° | 60.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.1° |
| C02 | C01 | H9 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C01 | C02 | C03 | H12 | 180.0° | 59.9° |
| C01 | C02 | C03 | H13 | 60.0° | 180.0° |
| C01 | C02 | C03 | H14 | 60.0° | 60.0° |
| C01 | C02 | C04 | H15 | 60.3° | 60.0° |
| C01 | C02 | C04 | H16 | 59.7° | 180.0° |
| C01 | C02 | C04 | H17 | 179.7° | 60.0° |
| C02 | C05 | C44 | C43 | 179.8° | 179.7° |
| C05 | C02 | C01 | H9 | 60.0° | 60.0° |
| C05 | C02 | C01 | H10 | 60.0° | 180.0° |
| C05 | C02 | C01 | H11 | 180.0° | 60.0° |
| C05 | C02 | C03 | H12 | 58.8° | 179.9° |
| C05 | C02 | C03 | H13 | 178.8° | 60.0° |
| C05 | C02 | C03 | H14 | 61.2° | 60.0° |
| C05 | C02 | C04 | H15 | 60.9° | 60.0° |
| C05 | C02 | C04 | H16 | 179.1° | 60.0° |
| C05 | C02 | C04 | H17 | 59.1° | 180.0° |
| C02 | C05 | C06 | H18 | 0.2° | 0.1° |
| C02 | C05 | C44 | H51 | 0.2° | 0.0° |
| C04 | C02 | C05 | C44 | 83.8° | 180.0° |
| C04 | C02 | C01 | H9 | 60.6° | 60.0° |
| C04 | C02 | C01 | H10 | 179.4° | 60.0° |
| C04 | C02 | C01 | H11 | 59.4° | 180.0° |
| C04 | C02 | C03 | H12 | 60.8° | 60.0° |
| C04 | C02 | C03 | H13 | 59.2° | 60.0° |
| C04 | C02 | C03 | H14 | 179.2° | 180.0° |
| C02 | C04 | H15 | H16 | 120.0° | 119.9° |
| C02 | C04 | H15 | H17 | 120.0° | 120.0° |
| C02 | C04 | H16 | H17 | 120.0° | 120.0° |
| C07 | C08 | C09 | C43 | 179.6° | 179.9° |
| C07 | C08 | C43 | C44 | 0.3° | 0.2° |
| C07 | C08 | C09 | N10 | 138.5° | 90.0° |
| C08 | C07 | C06 | H18 | 180.0° | 180.0° |
| C07 | C08 | C09 | H20 | 18.2° | 150.0° |
| C07 | C08 | C09 | H21 | 101.3° | 30.0° |
| C07 | C08 | C43 | H50 | 179.7° | 180.0° |
| C05 | C44 | C43 | C08 | 0.2° | 0.5° |
| C05 | C44 | C43 | H51 | 180.0° | 179.8° |
| C44 | C05 | C06 | H18 | 180.0° | 179.7° |
| C05 | C44 | C43 | H50 | 179.7° | 179.7° |
| C09 | C08 | C43 | C44 | 179.9° | 179.7° |
| C08 | C09 | N10 | H20 | 120.2° | 120.0° |
| C08 | C09 | N10 | H21 | 120.3° | 120.0° |
| C08 | C09 | N10 | C11 | 65.5° | 76.5° |
| C08 | C09 | N10 | C12 | 172.7° | 159.6° |
| C09 | C08 | C07 | H19 | 0.2° | 0.0° |
| C08 | C09 | H20 | H21 | 119.3° | 120.0° |
| C09 | C08 | C43 | H50 | 0.0° | 0.0° |
| C08 | C43 | C44 | H50 | 180.0° | 179.8° |
| C43 | C08 | C09 | N10 | 41.9° | 90.0° |
| C43 | C08 | C07 | H19 | 179.8° | 180.0° |
| C43 | C08 | C09 | H20 | 162.1° | 30.1° |
| C43 | C08 | C09 | H21 | 78.4° | 150.1° |
| C08 | C43 | C44 | H51 | 179.8° | 179.8° |
| C09 | N10 | C12 | C39 | 14.6° | 178.9° |
| C09 | N10 | C11 | C12 | 124.1° | 124.0° |
| C09 | N10 | C12 | C13 | 134.1° | 58.9° |
| N10 | C09 | H20 | H21 | 119.2° | 120.0° |
| C09 | N10 | C11 | H22 | 180.0° | 64.8° |
| C09 | N10 | C11 | H23 | 60.0° | 175.3° |
| C09 | N10 | C11 | H24 | 60.0° | 55.3° |
| C09 | N10 | C12 | H25 | 108.1° | 61.1° |
| C42 | C40 | C39 | C41 | 123.6° | 120.1° |
| C42 | C40 | C39 | H43 | 118.6° | 120.0° |
| C42 | C40 | C39 | C12 | 176.5° | 66.5° |
| C42 | C40 | C41 | H43 | 118.5° | 120.0° |
| C42 | C40 | C39 | H41 | 63.2° | 173.5° |
| C42 | C40 | C39 | H42 | 56.3° | 53.6° |
| C42 | C40 | C41 | H44 | 180.0° | 60.0° |
| C42 | C40 | C41 | H45 | 60.0° | 59.9° |
| C42 | C40 | C41 | H46 | 60.0° | 180.0° |
| C40 | C42 | H47 | H48 | 120.0° | 120.0° |
| C40 | C42 | H47 | H49 | 120.0° | 120.0° |
| C40 | C42 | H48 | H49 | 120.0° | 120.0° |
| C35 | C34 | C33 | H37 | 180.0° | 179.4° |
| C34 | C35 | C30 | H38 | 180.0° | 179.4° |
| C35 | C34 | C33 | C32 | 2.0° | 0.3° |
| C34 | C35 | C30 | C29 | 179.7° | 179.7° |
| C34 | C35 | C30 | C31 | 0.6° | 0.6° |
| C35 | C34 | C33 | H36 | 178.0° | 179.7° |
| C33 | C34 | C35 | C30 | 1.0° | 0.6° |
| C34 | C33 | C32 | H36 | 180.0° | 179.9° |
| C34 | C33 | C32 | C31 | 2.4° | 0.0° |
| C34 | C33 | C32 | H35 | 177.6° | 180.0° |
| C33 | C34 | C35 | H38 | 178.9° | 180.0° |
| C40 | C39 | C12 | H41 | 120.2° | 120.0° |
| C40 | C39 | C12 | H42 | 120.2° | 120.0° |
| C40 | C39 | C12 | N10 | 167.6° | 62.3° |
| C39 | C40 | C41 | H43 | 117.8° | 120.0° |
| C40 | C39 | C12 | C13 | 74.2° | 177.7° |
| C40 | C39 | C12 | H25 | 44.1° | 57.6° |
| C40 | C39 | H41 | H42 | 119.3° | 119.9° |
| C39 | C40 | C41 | H44 | 56.3° | 60.0° |
| C39 | C40 | C41 | H45 | 63.7° | 179.9° |
| C39 | C40 | C41 | H46 | 176.3° | 59.9° |
| C39 | C40 | C42 | H47 | 180.0° | 60.0° |
| C39 | C40 | C42 | H48 | 60.0° | 60.0° |
| C39 | C40 | C42 | H49 | 60.0° | 179.9° |
| C39 | C12 | N10 | C11 | 136.8° | 54.9° |
| C39 | C12 | N10 | C13 | 119.5° | 120.0° |
| C39 | C12 | N10 | H25 | 122.7° | 120.0° |
| C12 | C39 | C40 | C41 | 52.9° | 173.5° |
| C39 | C12 | C13 | H25 | 118.2° | 120.0° |
| C39 | C12 | C13 | O38 | 26.6° | 111.3° |
| C39 | C12 | C13 | N14 | 153.8° | 68.4° |
| C12 | C39 | H41 | H42 | 119.4° | 120.1° |
| C12 | C39 | C40 | H43 | 64.9° | 53.5° |
| C35 | C30 | C29 | C31 | 179.2° | 179.7° |
| C35 | C30 | C31 | C32 | 1.1° | 0.3° |
| C35 | C30 | C29 | O28 | 139.6° | 90.3° |
| C35 | C30 | C29 | H32 | 20.1° | 29.7° |
| C35 | C30 | C29 | H33 | 100.8° | 149.7° |
| C35 | C30 | C31 | H34 | 178.9° | 179.7° |
| C30 | C35 | C34 | H37 | 179.0° | 180.0° |
| C11 | N10 | C12 | C13 | 103.7° | 65.0° |
| C11 | N10 | C09 | H20 | 54.8° | 43.6° |
| C11 | N10 | C09 | H21 | 174.3° | 163.5° |
| N10 | C11 | H22 | H23 | 120.0° | 119.9° |
| N10 | C11 | H22 | H24 | 120.0° | 120.0° |
| N10 | C11 | H23 | H24 | 120.0° | 120.0° |
| C11 | N10 | C12 | H25 | 14.1° | 174.9° |
| N10 | C12 | C13 | H25 | 118.7° | 120.0° |
| N10 | C12 | C13 | O38 | 96.4° | 8.6° |
| N10 | C12 | C13 | N14 | 83.1° | 171.6° |
| C12 | N10 | C09 | H20 | 67.0° | 80.4° |
| C12 | N10 | C09 | H21 | 52.4° | 39.6° |
| C12 | N10 | C11 | H22 | 55.9° | 59.2° |
| C12 | N10 | C11 | H23 | 175.9° | 60.8° |
| C12 | N10 | C11 | H24 | 64.1° | 179.3° |
| N10 | C12 | C39 | H41 | 72.2° | 57.7° |
| N10 | C12 | C39 | H42 | 47.4° | 177.7° |
| C41 | C40 | C39 | H41 | 173.1° | 53.4° |
| C41 | C40 | C39 | H42 | 67.3° | 66.5° |
| C40 | C41 | H44 | H45 | 120.0° | 120.0° |
| C40 | C41 | H44 | H46 | 120.0° | 120.0° |
| C40 | C41 | H45 | H46 | 120.0° | 120.1° |
| C41 | C40 | C42 | H47 | 56.4° | 60.0° |
| C41 | C40 | C42 | H48 | 63.6° | 180.0° |
| C41 | C40 | C42 | H49 | 176.4° | 60.0° |
| C33 | C32 | C31 | C30 | 1.9° | 0.0° |
| C33 | C32 | C31 | H35 | 180.0° | 180.0° |
| C33 | C32 | C31 | H34 | 178.1° | 180.0° |
| C32 | C33 | C34 | H37 | 178.0° | 179.7° |
| C12 | C13 | O38 | N14 | 179.6° | 179.8° |
| C12 | C13 | N14 | C15 | 179.2° | 180.0° |
| C13 | C12 | C39 | H41 | 46.0° | 62.3° |
| C13 | C12 | C39 | H42 | 165.6° | 57.7° |
| C12 | C13 | N14 | H53 | 0.8° | 0.1° |
| C29 | C30 | C31 | C32 | 179.8° | 180.0° |
| C30 | C29 | O28 | H32 | 119.6° | 120.0° |
| C30 | C29 | O28 | H33 | 119.6° | 120.0° |
| C30 | C29 | O28 | C27 | 87.9° | 180.0° |
| C30 | C29 | H32 | H33 | 121.3° | 119.9° |
| C29 | C30 | C31 | H34 | 0.2° | 0.0° |
| C29 | C30 | C35 | H38 | 0.2° | 0.3° |
| C30 | C31 | C32 | H34 | 180.0° | 179.9° |
| C31 | C30 | C29 | O28 | 39.5° | 90.0° |
| C31 | C30 | C29 | H32 | 159.1° | 150.0° |
| C31 | C30 | C29 | H33 | 80.1° | 30.0° |
| C30 | C31 | C32 | H35 | 178.1° | 180.0° |
| C31 | C30 | C35 | H38 | 179.4° | 180.0° |
| C31 | C32 | C33 | H36 | 177.6° | 180.0° |
| C29 | O28 | C27 | C26 | 87.7° | 180.0° |
| C29 | O28 | C27 | C36 | 92.6° | 0.3° |
| O28 | C29 | H32 | H33 | 121.3° | 120.0° |
| O38 | C13 | N14 | C15 | 0.4° | 0.2° |
| O38 | C13 | C12 | H25 | 144.8° | 128.6° |
| O38 | C13 | N14 | H53 | 179.6° | 179.7° |
| C13 | N14 | C15 | H53 | 180.0° | 180.0° |
| C13 | N14 | C15 | C16 | 69.7° | 84.9° |
| C13 | N14 | C15 | C23 | 168.6° | 155.0° |
| C13 | N14 | C15 | H1 | 50.9° | 35.0° |
| N14 | C13 | C12 | H25 | 35.6° | 51.6° |
| O28 | C27 | C26 | C36 | 179.7° | 179.7° |
| O28 | C27 | C26 | C25 | 179.7° | 180.0° |
| O28 | C27 | C36 | C37 | 179.6° | 180.0° |
| O28 | C27 | C26 | H8 | 0.3° | 0.0° |
| C27 | O28 | C29 | H32 | 31.7° | 60.0° |
| C27 | O28 | C29 | H33 | 152.6° | 60.0° |
| O28 | C27 | C36 | H39 | 0.4° | 0.3° |
| N14 | C15 | C16 | N17 | 70.7° | 180.0° |
| N14 | C15 | C16 | C23 | 118.1° | 120.0° |
| N14 | C15 | C16 | H1 | 121.2° | 119.9° |
| N14 | C15 | C23 | H1 | 118.0° | 119.9° |
| N14 | C15 | C23 | C24 | 60.5° | 65.0° |
| N14 | C15 | C16 | O22 | 109.8° | 0.0° |
| N14 | C15 | C23 | H29 | 59.2° | 55.1° |
| N14 | C15 | C23 | H30 | 179.8° | 175.0° |
| C21 | C18 | N17 | C20 | 119.0° | 120.0° |
| C21 | C18 | N17 | C19 | 118.9° | 120.0° |
| C21 | C18 | N17 | C16 | 178.5° | 60.0° |
| C21 | C18 | C20 | C19 | 119.2° | 120.0° |
| C21 | C18 | C20 | H2 | 180.0° | 60.0° |
| C21 | C18 | C20 | H3 | 60.0° | 180.0° |
| C21 | C18 | C20 | H4 | 60.0° | 60.0° |
| C18 | C21 | H5 | H6 | 120.0° | 120.0° |
| C18 | C21 | H5 | H7 | 120.0° | 120.0° |
| C18 | C21 | H6 | H7 | 120.0° | 120.1° |
| C21 | C18 | C19 | H26 | 180.0° | 60.0° |
| C21 | C18 | C19 | H27 | 60.0° | 180.0° |
| C21 | C18 | C19 | H28 | 60.0° | 60.0° |
| C21 | C18 | N17 | H54 | 1.5° | 120.0° |
| C27 | C26 | C25 | H8 | 180.0° | 180.0° |
| C26 | C27 | C36 | C37 | 0.1° | 0.3° |
| C27 | C26 | C25 | C24 | 0.3° | 0.0° |
| C27 | C26 | C25 | H31 | 179.7° | 180.0° |
| C26 | C27 | C36 | H39 | 179.9° | 180.0° |
| C36 | C27 | C26 | C25 | 0.1° | 0.3° |
| C27 | C36 | C37 | H39 | 180.0° | 179.7° |
| C27 | C36 | C37 | C24 | 0.2° | 0.0° |
| C36 | C27 | C26 | H8 | 179.9° | 179.8° |
| C27 | C36 | C37 | H40 | 179.9° | 180.0° |
| C26 | C25 | C24 | H31 | 180.0° | 180.0° |
| C26 | C25 | C24 | C37 | 0.6° | 0.2° |
| C26 | C25 | C24 | C23 | 179.8° | 180.0° |
| C36 | C37 | C24 | C25 | 0.5° | 0.2° |
| C36 | C37 | C24 | H40 | 180.0° | 180.0° |
| C36 | C37 | C24 | C23 | 179.7° | 180.0° |
| C18 | N17 | C16 | H54 | 180.0° | 180.0° |
| C18 | N17 | C16 | C15 | 179.7° | 180.0° |
| N17 | C18 | C20 | C19 | 121.6° | 120.0° |
| C18 | N17 | C16 | O22 | 0.3° | 0.0° |
| N17 | C18 | C20 | H2 | 60.8° | 60.0° |
| N17 | C18 | C20 | H3 | 59.2° | 60.0° |
| N17 | C18 | C20 | H4 | 179.2° | 180.0° |
| N17 | C18 | C21 | H5 | 180.0° | 180.0° |
| N17 | C18 | C21 | H6 | 60.0° | 60.0° |
| N17 | C18 | C21 | H7 | 60.0° | 60.0° |
| N17 | C18 | C19 | H26 | 61.0° | 180.0° |
| N17 | C18 | C19 | H27 | 179.0° | 60.0° |
| N17 | C18 | C19 | H28 | 59.0° | 60.0° |
| N17 | C16 | C15 | O22 | 179.5° | 180.0° |
| N17 | C16 | C15 | C23 | 171.2° | 60.0° |
| C16 | N17 | C18 | C20 | 59.4° | 180.0° |
| C16 | N17 | C18 | C19 | 62.6° | 60.0° |
| N17 | C16 | C15 | H1 | 50.5° | 60.1° |
| C25 | C24 | C23 | C15 | 115.0° | 90.0° |
| C25 | C24 | C37 | C23 | 179.2° | 179.8° |
| C24 | C25 | C26 | H8 | 179.7° | 180.0° |
| C25 | C24 | C23 | H29 | 4.6° | 30.0° |
| C25 | C24 | C23 | H30 | 125.3° | 150.0° |
| C25 | C24 | C37 | H40 | 179.5° | 179.7° |
| C16 | C15 | C23 | H1 | 120.4° | 120.0° |
| C16 | C15 | C23 | C24 | 177.8° | 175.0° |
| C16 | C15 | C23 | H29 | 62.5° | 65.0° |
| C16 | C15 | C23 | H30 | 58.2° | 55.0° |
| C16 | C15 | N14 | H53 | 110.3° | 95.0° |
| C15 | C16 | N17 | H54 | 0.3° | 0.0° |
| C15 | C23 | C24 | C37 | 64.1° | 90.3° |
| C15 | C23 | C24 | H29 | 119.7° | 120.0° |
| C15 | C23 | C24 | H30 | 119.7° | 120.0° |
| C23 | C15 | C16 | O22 | 8.3° | 120.0° |
| C15 | C23 | H29 | H30 | 120.9° | 120.0° |
| C23 | C15 | N14 | H53 | 11.4° | 25.0° |
| C37 | C24 | C23 | H29 | 176.2° | 149.7° |
| C37 | C24 | C23 | H30 | 55.5° | 29.7° |
| C37 | C24 | C25 | H31 | 179.4° | 179.8° |
| C24 | C37 | C36 | H39 | 179.8° | 179.8° |
| C18 | C20 | H2 | H3 | 120.0° | 120.0° |
| C18 | C20 | H2 | H4 | 120.0° | 120.0° |
| C18 | C20 | H3 | H4 | 120.0° | 120.0° |
| C20 | C18 | C21 | H5 | 60.0° | 60.0° |
| C20 | C18 | C21 | H6 | 60.1° | 180.0° |
| C20 | C18 | C21 | H7 | 180.0° | 60.0° |
| C20 | C18 | C19 | H26 | 60.9° | 60.0° |
| C20 | C18 | C19 | H27 | 59.1° | 60.0° |
| C20 | C18 | C19 | H28 | 179.1° | 180.0° |
| C20 | C18 | N17 | H54 | 120.6° | 0.0° |
| C19 | C18 | C20 | H2 | 60.8° | 180.0° |
| C19 | C18 | C20 | H3 | 179.2° | 60.0° |
| C19 | C18 | C20 | H4 | 59.2° | 60.0° |
| C19 | C18 | C21 | H5 | 60.4° | 60.0° |
| C19 | C18 | C21 | H6 | 179.6° | 60.0° |
| C19 | C18 | C21 | H7 | 59.6° | 180.0° |
| C18 | C19 | H26 | H27 | 120.0° | 119.9° |
| C18 | C19 | H26 | H28 | 120.0° | 120.0° |
| C18 | C19 | H27 | H28 | 120.0° | 120.0° |
| C19 | C18 | N17 | H54 | 117.4° | 120.0° |
| C24 | C23 | C15 | H1 | 57.5° | 55.0° |
| C24 | C23 | H29 | H30 | 121.0° | 120.0° |
| C23 | C24 | C25 | H31 | 0.2° | 0.0° |
| C23 | C24 | C37 | H40 | 0.3° | 0.0° |
| O22 | C16 | C15 | H1 | 129.0° | 119.9° |
| O22 | C16 | N17 | H54 | 179.7° | 180.0° |
| H1 | C15 | C23 | H29 | 177.2° | 175.0° |
| H1 | C15 | C23 | H30 | 62.2° | 65.0° |
| H1 | C15 | N14 | H53 | 129.1° | 145.0° |
| H2 | C20 | H3 | H4 | 120.0° | 120.0° |
| H5 | C21 | H6 | H7 | 120.0° | 119.9° |
| H8 | C26 | C25 | H31 | 0.3° | 0.0° |
| H9 | C01 | H10 | H11 | 120.0° | 120.0° |
| H12 | C03 | H13 | H14 | 120.0° | 119.9° |
| H15 | C04 | H16 | H17 | 120.0° | 120.0° |
| H18 | C06 | C07 | H19 | 0.0° | 0.1° |
| H22 | C11 | H23 | H24 | 120.0° | 120.1° |
| H25 | C12 | C39 | H41 | 164.3° | 177.6° |
| H25 | C12 | C39 | H42 | 76.1° | 62.3° |
| H26 | C19 | H27 | H28 | 120.0° | 120.0° |
| H34 | C31 | C32 | H35 | 1.9° | 0.0° |
| H35 | C32 | C33 | H36 | 2.4° | 0.0° |
| H36 | C33 | C34 | H37 | 2.0° | 0.4° |
| H37 | C34 | C35 | H38 | 1.1° | 0.6° |
| H39 | C36 | C37 | H40 | 0.2° | 0.3° |
| H41 | C39 | C40 | H43 | 55.3° | 66.5° |
| H42 | C39 | C40 | H43 | 174.9° | 173.6° |
| H43 | C40 | C41 | H44 | 61.5° | 180.0° |
| H43 | C40 | C41 | H45 | 178.5° | 60.1° |
| H43 | C40 | C41 | H46 | 58.5° | 60.0° |
| H43 | C40 | C42 | H47 | 61.8° | NaN° |
| H43 | C40 | C42 | H48 | 178.2° | 60.0° |
| H43 | C40 | C42 | H49 | 58.2° | 60.0° |
| H44 | C41 | H45 | H46 | 119.9° | 119.9° |
| H47 | C42 | H48 | H49 | 119.9° | 120.0° |
| H50 | C43 | C44 | H51 | 0.2° | 0.0° |
