KYL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C36 | sing | 1.36Å | 1.43Å | |
| O6 | C39 | sing | 1.43Å | 1.40Å | |
| C6 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.45Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.41Å | |
| C5 | C4 | sing | 1.39Å | 1.53Å | Aromatic |
| O5 | C35 | sing | 1.36Å | 1.40Å | |
| O5 | C38 | sing | 1.43Å | 1.36Å | |
| C4 | C3 | doub | 1.38Å | 1.32Å | Aromatic |
| C4 | C9 | sing | 1.51Å | 1.61Å | |
| O4 | C17 | sing | 1.36Å | 1.43Å | |
| O4 | C20 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.39Å | 1.50Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.48Å | |
| O3 | C21 | sing | 1.36Å | 1.46Å | |
| O3 | C18 | sing | 1.36Å | 1.46Å | |
| C2 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| O2 | C1 | sing | 1.36Å | 1.42Å | |
| O2 | C11 | sing | 1.43Å | 1.41Å | |
| O1 | C10 | sing | 1.43Å | 1.40Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N1 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.51Å | 1.60Å | |
| C13 | C9 | sing | 1.53Å | 1.50Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.43Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.58Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C28 | C29 | sing | 1.51Å | 1.56Å | |
| C28 | N2 | sing | 1.47Å | 1.47Å | |
| C29 | C30 | sing | 1.38Å | 1.43Å | Aromatic |
| C29 | C34 | doub | 1.39Å | 1.50Å | Aromatic |
| C30 | C31 | sing | 1.51Å | 1.56Å | |
| C31 | C32 | sing | 1.53Å | 1.55Å | |
| C32 | N2 | sing | 1.47Å | 1.47Å | |
| C33 | N2 | sing | 1.47Å | 1.46Å | |
| C34 | C35 | sing | 1.38Å | 1.23Å | Aromatic |
| C35 | C36 | doub | 1.39Å | 1.23Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.45Å | |
| C8 | N1 | sing | 1.47Å | 1.42Å | |
| C9 | N1 | sing | 1.47Å | 1.49Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | H25 | sing | 1.09Å | 1.10Å | |
| C28 | H26 | sing | 1.09Å | 1.10Å | |
| C31 | H29 | sing | 1.09Å | 1.10Å | |
| C31 | H30 | sing | 1.09Å | 1.10Å | |
| C32 | H31 | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H34 | sing | 1.09Å | 1.10Å | |
| C33 | H35 | sing | 1.09Å | 1.10Å | |
| C34 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C38 | H40 | sing | 1.09Å | 1.10Å | |
| C38 | H41 | sing | 1.09Å | 1.10Å | |
| C38 | H42 | sing | 1.09Å | 1.10Å | |
| C39 | H43 | sing | 1.09Å | 1.10Å | |
| C39 | H44 | sing | 1.09Å | 1.10Å | |
| C39 | H45 | sing | 1.09Å | 1.10Å | |
| C7 | H46 | sing | 1.09Å | 1.10Å | |
| C7 | H47 | sing | 1.09Å | 1.10Å | |
| C8 | H48 | sing | 1.09Å | 1.10Å | |
| C8 | H49 | sing | 1.09Å | 1.10Å | |
| C9 | H50 | sing | 1.09Å | 1.10Å | |
| C37 | C30 | doub | 1.39Å | 1.72Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C36 | O6 | C39 | 115.9° | 117.0° |
| O6 | C36 | C35 | 117.1° | 120.1° |
| O6 | C36 | C37 | 115.8° | 120.2° |
| O6 | C39 | H43 | 109.5° | 109.5° |
| O6 | C39 | H44 | 109.5° | 109.4° |
| O6 | C39 | H45 | 109.5° | 109.5° |
| C5 | C6 | C1 | 119.0° | 119.7° |
| C5 | C6 | O1 | 120.8° | 120.1° |
| C6 | C5 | C4 | 120.6° | 120.4° |
| C6 | C5 | H1 | 119.7° | 119.8° |
| C1 | C6 | O1 | 120.2° | 120.1° |
| C6 | C1 | C2 | 118.6° | 119.6° |
| C6 | C1 | O2 | 119.4° | 120.1° |
| C6 | O1 | C10 | 114.6° | 117.0° |
| C5 | C4 | C3 | 119.5° | 119.8° |
| C5 | C4 | C9 | 118.0° | 118.3° |
| C4 | C5 | H1 | 119.7° | 119.8° |
| C35 | O5 | C38 | 116.8° | 117.0° |
| O5 | C35 | C34 | 117.6° | 120.2° |
| O5 | C35 | C36 | 116.0° | 120.1° |
| O5 | C38 | H40 | 109.5° | 109.5° |
| O5 | C38 | H41 | 109.5° | 109.4° |
| O5 | C38 | H42 | 109.5° | 109.5° |
| C3 | C4 | C9 | 122.5° | 121.9° |
| C4 | C3 | C2 | 119.6° | 120.0° |
| C4 | C3 | C7 | 121.3° | 121.6° |
| C4 | C9 | C13 | 110.0° | 109.3° |
| C4 | C9 | N1 | 110.6° | 110.5° |
| C4 | C9 | H50 | 108.1° | 109.2° |
| C17 | O4 | C20 | 115.3° | 117.0° |
| O4 | C17 | C16 | 121.3° | 120.1° |
| O4 | C17 | C18 | 119.5° | 120.1° |
| O4 | C20 | H17 | 109.5° | 109.5° |
| O4 | C20 | H18 | 109.5° | 109.5° |
| O4 | C20 | H19 | 109.5° | 109.5° |
| C2 | C3 | C7 | 119.2° | 118.4° |
| C3 | C2 | C1 | 122.7° | 120.4° |
| C3 | C2 | H2 | 118.7° | 119.8° |
| C3 | C7 | C8 | 112.3° | 110.0° |
| C3 | C7 | H46 | 108.8° | 109.3° |
| C3 | C7 | H47 | 108.8° | 109.4° |
| C21 | O3 | C18 | 116.5° | 118.0° |
| O3 | C21 | C22 | 123.1° | 120.1° |
| O3 | C21 | C26 | 117.1° | 120.1° |
| O3 | C18 | C17 | 118.7° | 120.1° |
| O3 | C18 | C19 | 121.4° | 120.1° |
| C2 | C1 | O2 | 121.9° | 120.2° |
| C1 | C2 | H2 | 118.6° | 119.8° |
| C1 | O2 | C11 | 114.4° | 116.9° |
| O2 | C11 | H6 | 109.5° | 109.4° |
| O2 | C11 | H7 | 109.5° | 109.5° |
| O2 | C11 | H8 | 109.5° | 109.5° |
| O1 | C10 | H3 | 109.5° | 109.4° |
| O1 | C10 | H4 | 109.5° | 109.4° |
| O1 | C10 | H5 | 109.4° | 109.5° |
| C22 | C21 | C26 | 119.8° | 119.9° |
| C21 | C22 | C23 | 119.6° | 119.9° |
| C21 | C22 | H20 | 120.2° | 120.1° |
| C21 | C26 | C25 | 120.5° | 120.0° |
| C21 | C26 | H23 | 119.7° | 120.0° |
| C12 | N1 | C8 | 108.6° | 111.0° |
| C12 | N1 | C9 | 110.1° | 111.0° |
| N1 | C12 | H9 | 109.5° | 109.5° |
| N1 | C12 | H10 | 109.5° | 109.4° |
| N1 | C12 | H11 | 109.5° | 109.5° |
| C14 | C13 | C9 | 114.3° | 109.5° |
| C13 | C14 | C15 | 120.6° | 119.9° |
| C13 | C14 | C19 | 120.2° | 120.0° |
| C14 | C13 | H12 | 108.2° | 109.5° |
| C14 | C13 | H13 | 108.2° | 109.5° |
| C13 | C9 | N1 | 109.0° | 109.3° |
| C9 | C13 | H12 | 108.3° | 109.5° |
| C9 | C13 | H13 | 108.3° | 109.4° |
| C13 | C9 | H50 | 109.5° | 109.3° |
| C15 | C14 | C19 | 119.2° | 120.1° |
| C14 | C15 | C16 | 120.2° | 120.1° |
| C14 | C15 | H14 | 119.9° | 119.9° |
| C14 | C19 | C18 | 121.0° | 120.1° |
| C14 | C19 | H16 | 119.5° | 120.0° |
| C15 | C16 | C17 | 120.5° | 120.0° |
| C16 | C15 | H14 | 119.9° | 119.9° |
| C15 | C16 | H15 | 119.7° | 120.0° |
| C16 | C17 | C18 | 119.2° | 119.8° |
| C17 | C16 | H15 | 119.8° | 120.0° |
| C17 | C18 | C19 | 119.9° | 119.8° |
| C18 | C19 | H16 | 119.5° | 119.9° |
| C22 | C23 | C24 | 120.0° | 120.0° |
| C23 | C22 | H20 | 120.2° | 120.0° |
| C22 | C23 | H21 | 120.0° | 120.0° |
| C23 | C24 | C25 | 120.3° | 120.1° |
| C23 | C24 | C27 | 120.8° | 119.9° |
| C24 | C23 | H21 | 120.0° | 120.0° |
| C25 | C24 | C27 | 118.9° | 119.9° |
| C24 | C25 | C26 | 119.8° | 120.0° |
| C24 | C25 | H22 | 120.1° | 120.0° |
| C24 | C27 | C28 | 110.1° | 109.5° |
| C24 | C27 | H24 | 109.3° | 109.5° |
| C24 | C27 | H25 | 109.3° | 109.5° |
| C26 | C25 | H22 | 120.1° | 120.0° |
| C25 | C26 | H23 | 119.8° | 120.0° |
| C27 | C28 | C29 | 106.6° | 109.3° |
| C27 | C28 | N2 | 108.7° | 109.3° |
| C28 | C27 | H24 | 109.3° | 109.5° |
| C28 | C27 | H25 | 109.3° | 109.5° |
| C27 | C28 | H26 | 109.5° | 109.3° |
| C29 | C28 | N2 | 112.7° | 110.5° |
| C28 | C29 | C30 | 120.3° | 121.8° |
| C28 | C29 | C34 | 125.3° | 118.4° |
| C29 | C28 | H26 | 109.0° | 109.2° |
| C28 | N2 | C32 | 111.3° | 110.2° |
| C28 | N2 | C33 | 111.8° | 111.0° |
| N2 | C28 | H26 | 110.2° | 109.2° |
| C30 | C29 | C34 | 114.4° | 119.8° |
| C29 | C30 | C31 | 120.2° | 121.6° |
| C29 | C30 | C37 | 115.3° | 120.0° |
| C29 | C34 | C35 | 125.4° | 120.5° |
| C29 | C34 | H36 | 117.3° | 119.8° |
| C30 | C31 | C32 | 112.5° | 110.0° |
| C30 | C31 | H29 | 108.7° | 109.4° |
| C30 | C31 | H30 | 108.7° | 109.4° |
| C31 | C30 | C37 | 124.5° | 118.4° |
| C31 | C32 | N2 | 112.1° | 108.4° |
| C32 | C31 | H29 | 108.7° | 109.4° |
| C32 | C31 | H30 | 108.7° | 109.3° |
| C31 | C32 | H31 | 108.8° | 109.6° |
| C31 | C32 | H32 | 108.8° | 109.6° |
| C32 | N2 | C33 | 109.7° | 111.0° |
| N2 | C32 | H31 | 108.8° | 109.6° |
| N2 | C32 | H32 | 108.8° | 109.6° |
| N2 | C33 | H33 | 109.5° | 109.5° |
| N2 | C33 | H34 | 109.5° | 109.4° |
| N2 | C33 | H35 | 109.4° | 109.5° |
| C34 | C35 | C36 | 126.3° | 119.7° |
| C35 | C34 | H36 | 117.3° | 119.8° |
| C35 | C36 | C37 | 127.0° | 119.7° |
| C36 | C37 | H37 | 124.3° | 119.8° |
| C36 | C37 | C30 | 111.5° | 120.4° |
| C7 | C8 | N1 | 126.4° | 108.5° |
| C8 | C7 | H46 | 108.8° | 109.4° |
| C8 | C7 | H47 | 108.7° | 109.4° |
| C7 | C8 | H48 | 105.1° | 109.7° |
| C7 | C8 | H49 | 105.1° | 109.7° |
| C8 | N1 | C9 | 108.1° | 110.3° |
| N1 | C8 | H48 | 105.1° | 109.6° |
| N1 | C8 | H49 | 105.1° | 109.6° |
| N1 | C9 | H50 | 109.6° | 109.2° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H3 | C10 | H5 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H6 | C11 | H8 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.4° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.4° |
| H9 | C12 | H11 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H17 | C20 | H18 | 109.5° | 109.4° |
| H17 | C20 | H19 | 109.5° | 109.5° |
| H18 | C20 | H19 | 109.5° | 109.4° |
| H24 | C27 | H25 | 109.5° | 109.5° |
| H29 | C31 | H30 | 109.5° | 109.3° |
| H31 | C32 | H32 | 109.5° | 109.9° |
| H33 | C33 | H34 | 109.5° | 109.5° |
| H33 | C33 | H35 | 109.4° | 109.5° |
| H34 | C33 | H35 | 109.5° | 109.5° |
| H37 | C37 | C30 | 124.2° | 119.8° |
| H40 | C38 | H41 | 109.5° | 109.5° |
| H40 | C38 | H42 | 109.5° | 109.5° |
| H41 | C38 | H42 | 109.5° | 109.5° |
| H43 | C39 | H44 | 109.4° | 109.5° |
| H43 | C39 | H45 | 109.5° | 109.5° |
| H44 | C39 | H45 | 109.5° | 109.4° |
| H46 | C7 | H47 | 109.5° | 109.3° |
| H48 | C8 | H49 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C36 | C35 | O5 | 0.2° | 0.1° |
| O6 | C36 | C35 | C34 | 179.8° | 179.9° |
| O6 | C36 | C35 | C37 | 179.8° | 180.0° |
| O6 | C36 | C37 | H37 | 0.0° | 0.0° |
| C36 | O6 | C39 | H43 | 180.0° | 60.0° |
| C36 | O6 | C39 | H44 | 60.0° | 180.0° |
| C36 | O6 | C39 | H45 | 60.0° | 60.1° |
| O6 | C36 | C37 | C30 | 180.0° | 180.0° |
| C39 | O6 | C36 | C35 | 179.0° | 180.0° |
| C39 | O6 | C36 | C37 | 1.1° | 0.0° |
| O6 | C39 | H43 | H44 | 120.0° | 119.9° |
| O6 | C39 | H43 | H45 | 120.0° | 120.1° |
| O6 | C39 | H44 | H45 | 120.0° | 120.0° |
| C5 | C6 | C1 | O1 | 179.6° | 179.8° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.3° |
| C6 | C5 | C4 | C9 | 179.7° | 179.5° |
| C5 | C6 | C1 | C2 | 0.3° | 0.1° |
| C5 | C6 | C1 | O2 | 179.7° | 179.9° |
| C5 | C6 | O1 | C10 | 38.3° | 0.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | O2 | 179.9° | 180.0° |
| C6 | C1 | O2 | C11 | 156.8° | 180.0° |
| C1 | C6 | O1 | C10 | 142.1° | 179.8° |
| C1 | C6 | C5 | H1 | 179.5° | 180.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| O1 | C6 | C5 | C4 | 179.9° | 179.8° |
| O1 | C6 | C1 | C2 | 179.9° | 179.6° |
| O1 | C6 | C1 | O2 | 0.1° | 0.3° |
| O1 | C6 | C5 | H1 | 0.1° | 0.2° |
| C6 | O1 | C10 | H3 | 180.0° | 60.0° |
| C6 | O1 | C10 | H4 | 60.0° | 60.0° |
| C6 | O1 | C10 | H5 | 60.0° | 180.0° |
| C5 | C4 | C3 | C9 | 179.8° | 179.8° |
| C5 | C4 | C3 | C2 | 0.4° | 0.4° |
| C5 | C4 | C3 | C7 | 179.6° | 179.5° |
| C5 | C4 | C9 | C13 | 85.3° | 42.3° |
| C5 | C4 | C9 | N1 | 154.2° | 162.5° |
| C5 | C4 | C9 | H50 | 34.2° | 77.3° |
| O5 | C35 | C34 | C29 | 179.9° | 180.0° |
| O5 | C35 | C34 | C36 | 180.0° | 180.0° |
| O5 | C35 | C36 | C37 | 179.6° | 179.9° |
| O5 | C35 | C34 | H36 | 0.1° | 0.0° |
| C35 | O5 | C38 | H40 | 180.0° | 180.0° |
| C35 | O5 | C38 | H41 | 60.0° | 60.0° |
| C35 | O5 | C38 | H42 | 60.0° | 60.0° |
| C38 | O5 | C35 | C34 | 7.7° | 0.0° |
| C38 | O5 | C35 | C36 | 172.3° | 180.0° |
| O5 | C38 | H40 | H41 | 120.0° | 120.0° |
| O5 | C38 | H40 | H42 | 120.0° | 120.0° |
| O5 | C38 | H41 | H42 | 120.0° | 120.0° |
| C4 | C3 | C2 | C7 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 0.2° | 0.2° |
| C3 | C4 | C9 | C13 | 94.9° | 138.0° |
| C4 | C3 | C7 | C8 | 2.9° | 17.2° |
| C3 | C4 | C9 | N1 | 25.6° | 17.7° |
| C3 | C4 | C5 | H1 | 179.5° | 179.8° |
| C4 | C3 | C2 | H2 | 179.8° | 179.8° |
| C4 | C3 | C7 | H46 | 117.6° | 103.0° |
| C4 | C3 | C7 | H47 | 123.3° | 137.3° |
| C3 | C4 | C9 | H50 | 145.6° | 102.5° |
| C9 | C4 | C3 | C2 | 179.8° | 179.4° |
| C9 | C4 | C3 | C7 | 0.2° | 0.8° |
| C4 | C9 | N1 | C12 | 74.0° | 175.9° |
| C4 | C9 | C13 | C14 | 50.2° | 172.3° |
| C4 | C9 | C13 | N1 | 121.5° | 121.0° |
| C4 | C9 | C13 | H50 | 118.7° | 119.5° |
| C4 | C9 | N1 | C8 | 44.5° | 52.5° |
| C4 | C9 | N1 | H50 | 119.1° | 120.2° |
| C9 | C4 | C5 | H1 | 0.3° | 0.5° |
| C4 | C9 | C13 | H12 | 170.9° | 67.7° |
| C4 | C9 | C13 | H13 | 70.5° | 52.3° |
| O4 | C17 | C18 | O3 | 1.2° | 0.0° |
| O4 | C17 | C16 | C15 | 179.4° | 180.0° |
| O4 | C17 | C16 | C18 | 179.5° | 180.0° |
| O4 | C17 | C18 | C19 | 179.1° | 179.8° |
| O4 | C17 | C16 | H15 | 0.6° | 0.1° |
| C17 | O4 | C20 | H17 | 180.0° | 180.0° |
| C17 | O4 | C20 | H18 | 60.0° | 60.0° |
| C17 | O4 | C20 | H19 | 60.0° | 60.0° |
| C20 | O4 | C17 | C16 | 0.6° | 0.0° |
| C20 | O4 | C17 | C18 | 178.9° | 180.0° |
| O4 | C20 | H17 | H18 | 120.0° | 120.0° |
| O4 | C20 | H17 | H19 | 120.0° | 120.1° |
| O4 | C20 | H18 | H19 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | O2 | 179.9° | 180.0° |
| C2 | C3 | C7 | C8 | 177.1° | 163.0° |
| C2 | C3 | C7 | H46 | 62.4° | 76.8° |
| C2 | C3 | C7 | H47 | 56.7° | 42.8° |
| C7 | C3 | C2 | C1 | 179.8° | 179.6° |
| C3 | C7 | C8 | H46 | 120.4° | 120.1° |
| C3 | C7 | C8 | H47 | 120.4° | 120.1° |
| C3 | C7 | C8 | N1 | 24.2° | 50.5° |
| C7 | C3 | C2 | H2 | 0.2° | 0.4° |
| C3 | C7 | H46 | H47 | 118.7° | 119.7° |
| C3 | C7 | C8 | H48 | 98.0° | 170.2° |
| C3 | C7 | C8 | H49 | 146.5° | 69.2° |
| O3 | C21 | C22 | C26 | 179.7° | 179.7° |
| C21 | O3 | C18 | C17 | 108.3° | 176.5° |
| C21 | O3 | C18 | C19 | 73.9° | 3.7° |
| O3 | C21 | C22 | C23 | 179.7° | 180.0° |
| O3 | C21 | C26 | C25 | 179.9° | 179.8° |
| O3 | C21 | C22 | H20 | 0.3° | 0.0° |
| O3 | C21 | C26 | H23 | 0.1° | 0.0° |
| C18 | O3 | C21 | C22 | 10.7° | 102.0° |
| C18 | O3 | C21 | C26 | 169.6° | 78.3° |
| O3 | C18 | C19 | C14 | 179.2° | 179.7° |
| O3 | C18 | C17 | C16 | 179.3° | 180.0° |
| O3 | C18 | C17 | C19 | 177.9° | 179.8° |
| O3 | C18 | C19 | H16 | 0.8° | 0.1° |
| C2 | C1 | O2 | C11 | 23.3° | 0.0° |
| O2 | C1 | C2 | H2 | 0.1° | 0.0° |
| C1 | O2 | C11 | H6 | 180.0° | 180.0° |
| C1 | O2 | C11 | H7 | 60.0° | 60.0° |
| C1 | O2 | C11 | H8 | 60.0° | 60.0° |
| O2 | C11 | H6 | H7 | 120.0° | 120.0° |
| O2 | C11 | H6 | H8 | 120.0° | 120.0° |
| O2 | C11 | H7 | H8 | 120.0° | 120.1° |
| O1 | C10 | H3 | H4 | 120.0° | 119.9° |
| O1 | C10 | H3 | H5 | 120.0° | 120.0° |
| O1 | C10 | H4 | H5 | 120.0° | 120.0° |
| C21 | C22 | C23 | H20 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C21 | C26 | C25 | 0.2° | 0.5° |
| C21 | C22 | C23 | H21 | 179.8° | 180.0° |
| C22 | C21 | C26 | H23 | 179.8° | 179.7° |
| C26 | C21 | C22 | C23 | 0.0° | 0.3° |
| C21 | C26 | C25 | C24 | 0.3° | 0.5° |
| C21 | C26 | C25 | H23 | 180.0° | 179.8° |
| C26 | C21 | C22 | H20 | 180.0° | 179.8° |
| C21 | C26 | C25 | H22 | 179.7° | 179.7° |
| C12 | N1 | C9 | C13 | 164.9° | 63.8° |
| C12 | N1 | C8 | C7 | 70.1° | 165.3° |
| C12 | N1 | C8 | C9 | 119.5° | 123.4° |
| N1 | C12 | H9 | H10 | 120.0° | 119.9° |
| N1 | C12 | H9 | H11 | 120.0° | 120.1° |
| N1 | C12 | H10 | H11 | 120.0° | 120.0° |
| C12 | N1 | C8 | H48 | 167.6° | 45.6° |
| C12 | N1 | C8 | H49 | 52.1° | 74.9° |
| C12 | N1 | C9 | H50 | 45.1° | 55.7° |
| C14 | C13 | C9 | H12 | 120.7° | 120.0° |
| C14 | C13 | C9 | H13 | 120.7° | 120.0° |
| C13 | C14 | C15 | C19 | 179.2° | 179.7° |
| C13 | C14 | C15 | C16 | 180.0° | 180.0° |
| C13 | C14 | C19 | C18 | 179.7° | 179.7° |
| C14 | C13 | C9 | N1 | 171.7° | 66.7° |
| C14 | C13 | H12 | H13 | 117.8° | 120.0° |
| C13 | C14 | C15 | H14 | 0.0° | 0.0° |
| C13 | C14 | C19 | H16 | 0.3° | 0.0° |
| C14 | C13 | C9 | H50 | 68.5° | 52.8° |
| C9 | C13 | C14 | C15 | 66.5° | 64.0° |
| C9 | C13 | C14 | C19 | 114.3° | 116.2° |
| C13 | C9 | N1 | C8 | 76.6° | 172.8° |
| C13 | C9 | N1 | H50 | 119.8° | 119.5° |
| C9 | C13 | H12 | H13 | 117.8° | 119.9° |
| C14 | C15 | C16 | H14 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.8° | 0.0° |
| C15 | C14 | C19 | C18 | 1.1° | 0.5° |
| C15 | C14 | C13 | H12 | 54.2° | 176.0° |
| C15 | C14 | C13 | H13 | 172.8° | 55.9° |
| C14 | C15 | C16 | H15 | 179.2° | 179.9° |
| C15 | C14 | C19 | H16 | 178.9° | 179.7° |
| C19 | C14 | C15 | C16 | 0.8° | 0.3° |
| C14 | C19 | C18 | C17 | 1.4° | 0.5° |
| C14 | C19 | C18 | H16 | 180.0° | 179.8° |
| C19 | C14 | C13 | H12 | 125.0° | 3.8° |
| C19 | C14 | C13 | H13 | 6.4° | 123.8° |
| C19 | C14 | C15 | H14 | 179.2° | 179.8° |
| C15 | C16 | C17 | H15 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 1.1° | 0.1° |
| C16 | C17 | C18 | C19 | 1.4° | 0.2° |
| C17 | C16 | C15 | H14 | 179.2° | 179.9° |
| C18 | C17 | C16 | H15 | 178.9° | 180.0° |
| C17 | C18 | C19 | H16 | 178.6° | 179.7° |
| C22 | C23 | C24 | H21 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C22 | C23 | C24 | C27 | 179.8° | 180.0° |
| C23 | C24 | C25 | C27 | 179.9° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.2° |
| C23 | C24 | C27 | C28 | 115.8° | 90.0° |
| C24 | C23 | C22 | H20 | 179.8° | 180.0° |
| C23 | C24 | C25 | H22 | 179.9° | 179.9° |
| C23 | C24 | C27 | H24 | 124.1° | 150.0° |
| C23 | C24 | C27 | H25 | 4.3° | 30.0° |
| C24 | C25 | C26 | H22 | 180.0° | 179.8° |
| C25 | C24 | C27 | C28 | 64.2° | 89.9° |
| C25 | C24 | C23 | H21 | 179.9° | 180.0° |
| C24 | C25 | C26 | H23 | 179.8° | 179.8° |
| C25 | C24 | C27 | H24 | 55.9° | 30.0° |
| C25 | C24 | C27 | H25 | 175.7° | 150.0° |
| C27 | C24 | C25 | C26 | 180.0° | 179.8° |
| C24 | C27 | C28 | H24 | 120.1° | 120.0° |
| C24 | C27 | C28 | H25 | 120.1° | 120.0° |
| C24 | C27 | C28 | C29 | 76.8° | 64.6° |
| C24 | C27 | C28 | N2 | 161.5° | 56.5° |
| C27 | C24 | C23 | H21 | 0.2° | 0.0° |
| C27 | C24 | C25 | H22 | 0.1° | 0.1° |
| C24 | C27 | H24 | H25 | 119.7° | 120.0° |
| C24 | C27 | C28 | H26 | 41.0° | 175.9° |
| C27 | C28 | C29 | N2 | 119.2° | 120.3° |
| C27 | C28 | C29 | H26 | 118.1° | 119.5° |
| C27 | C28 | N2 | H26 | 120.0° | 119.5° |
| C27 | C28 | C29 | C30 | 98.6° | 137.7° |
| C27 | C28 | C29 | C34 | 80.3° | 42.3° |
| C27 | C28 | N2 | C32 | 65.7° | 172.8° |
| C27 | C28 | N2 | C33 | 171.3° | 63.8° |
| C28 | C27 | H24 | H25 | 119.7° | 120.0° |
| C29 | C28 | N2 | H26 | 122.0° | 120.2° |
| C28 | C29 | C30 | C34 | 179.1° | 180.0° |
| C28 | C29 | C30 | C31 | 0.9° | 0.3° |
| C29 | C28 | N2 | C32 | 52.3° | 52.5° |
| C29 | C28 | N2 | C33 | 70.7° | 175.9° |
| C28 | C29 | C34 | C35 | 179.3° | 179.9° |
| C29 | C28 | C27 | H24 | 163.2° | 55.4° |
| C29 | C28 | C27 | H25 | 43.4° | 175.4° |
| C28 | C29 | C34 | H36 | 0.7° | 0.2° |
| C28 | C29 | C30 | C37 | 179.5° | 179.8° |
| N2 | C28 | C29 | C30 | 20.6° | 17.4° |
| N2 | C28 | C29 | C34 | 160.5° | 162.6° |
| C28 | N2 | C32 | C31 | 65.3° | 71.3° |
| C28 | N2 | C32 | C33 | 124.3° | 123.4° |
| N2 | C28 | C27 | H24 | 41.4° | 176.4° |
| N2 | C28 | C27 | H25 | 78.4° | 63.6° |
| C28 | N2 | C32 | H31 | 55.1° | 169.0° |
| C28 | N2 | C32 | H32 | 174.2° | 48.4° |
| C28 | N2 | C33 | H33 | 180.0° | 64.8° |
| C28 | N2 | C33 | H34 | 60.0° | 175.1° |
| C28 | N2 | C33 | H35 | 60.0° | 55.2° |
| C29 | C30 | C31 | C37 | 179.5° | 179.9° |
| C29 | C30 | C31 | C32 | 11.9° | 16.9° |
| C30 | C29 | C34 | C35 | 0.2° | 0.1° |
| C29 | C30 | C37 | C36 | 0.2° | 0.2° |
| C30 | C29 | C28 | H26 | 143.2° | 102.8° |
| C29 | C30 | C31 | H29 | 132.3° | 103.3° |
| C29 | C30 | C31 | H30 | 108.6° | 137.0° |
| C30 | C29 | C34 | H36 | 179.7° | 179.9° |
| C29 | C30 | C37 | H37 | 179.8° | 179.8° |
| C34 | C29 | C30 | C31 | 180.0° | 179.7° |
| C29 | C34 | C35 | H36 | 180.0° | 179.9° |
| C29 | C34 | C35 | C36 | 0.1° | 0.1° |
| C34 | C29 | C28 | H26 | 37.8° | 77.2° |
| C34 | C29 | C30 | C37 | 0.4° | 0.2° |
| C30 | C31 | C32 | H29 | 120.4° | 120.2° |
| C30 | C31 | C32 | H30 | 120.4° | 120.2° |
| C30 | C31 | C32 | N2 | 43.2° | 50.4° |
| C31 | C30 | C37 | C36 | 179.8° | 179.8° |
| C30 | C31 | H29 | H30 | 118.6° | 119.8° |
| C30 | C31 | C32 | H31 | 77.2° | 170.1° |
| C30 | C31 | C32 | H32 | 163.6° | 69.2° |
| C31 | C30 | C37 | H37 | 0.2° | 0.2° |
| C31 | C32 | N2 | H31 | 120.4° | 119.7° |
| C31 | C32 | N2 | H32 | 120.4° | 119.6° |
| C31 | C32 | N2 | C33 | 58.9° | 165.3° |
| C32 | C31 | H29 | H30 | 118.6° | 119.7° |
| C31 | C32 | H31 | H32 | 118.8° | 120.6° |
| C32 | C31 | C30 | C37 | 168.6° | 163.2° |
| C32 | N2 | C28 | H26 | 174.3° | 67.7° |
| N2 | C32 | C31 | H29 | 163.6° | 69.8° |
| N2 | C32 | C31 | H30 | 77.3° | 170.6° |
| N2 | C32 | H31 | H32 | 118.8° | 120.5° |
| C32 | N2 | C33 | H33 | 56.0° | 172.2° |
| C32 | N2 | C33 | H34 | 64.0° | 52.2° |
| C32 | N2 | C33 | H35 | 176.0° | 67.8° |
| C33 | N2 | C28 | H26 | 51.2° | 55.7° |
| C33 | N2 | C32 | H31 | 179.3° | 45.6° |
| C33 | N2 | C32 | H32 | 61.5° | 75.1° |
| N2 | C33 | H33 | H34 | 120.0° | 120.0° |
| N2 | C33 | H33 | H35 | 120.0° | 120.0° |
| N2 | C33 | H34 | H35 | 120.0° | 120.0° |
| C34 | C35 | C36 | C37 | 0.3° | 0.1° |
| C36 | C35 | C34 | H36 | 179.9° | 180.0° |
| C35 | C36 | C37 | H37 | 179.9° | 180.0° |
| C35 | C36 | C37 | C30 | 0.1° | 0.0° |
| C36 | C37 | H37 | C30 | 180.0° | 180.0° |
| C7 | C8 | N1 | H48 | 122.2° | 119.7° |
| C7 | C8 | N1 | H49 | 122.3° | 119.8° |
| C7 | C8 | N1 | C9 | 49.3° | 71.3° |
| C8 | C7 | H46 | H47 | 118.7° | 119.8° |
| C7 | C8 | H48 | H49 | 112.4° | 120.5° |
| C8 | N1 | C12 | H9 | 180.0° | 83.4° |
| C8 | N1 | C12 | H10 | 60.0° | 156.7° |
| C8 | N1 | C12 | H11 | 60.0° | 36.6° |
| N1 | C8 | C7 | H46 | 144.7° | 69.6° |
| N1 | C8 | C7 | H47 | 96.2° | 170.6° |
| N1 | C8 | H48 | H49 | 112.4° | 120.5° |
| C8 | N1 | C9 | H50 | 163.6° | 67.7° |
| C9 | N1 | C12 | H9 | 61.8° | 39.6° |
| C9 | N1 | C12 | H10 | 178.2° | 80.3° |
| C9 | N1 | C12 | H11 | 58.2° | 159.6° |
| N1 | C9 | C13 | H12 | 67.6° | 53.4° |
| N1 | C9 | C13 | H13 | 51.0° | 173.3° |
| C9 | N1 | C8 | H48 | 72.9° | 169.0° |
| C9 | N1 | C8 | H49 | 171.6° | 48.5° |
| H3 | C10 | H4 | H5 | 120.0° | 120.1° |
| H6 | C11 | H7 | H8 | 120.0° | 120.0° |
| H9 | C12 | H10 | H11 | 120.0° | 120.0° |
| H12 | C13 | C9 | H50 | 52.2° | 172.8° |
| H13 | C13 | C9 | H50 | 170.8° | 67.2° |
| H14 | C15 | C16 | H15 | 0.8° | 0.0° |
| H17 | C20 | H18 | H19 | 120.0° | 120.0° |
| H20 | C22 | C23 | H21 | 0.2° | 0.0° |
| H22 | C25 | C26 | H23 | 0.3° | 0.1° |
| H24 | C27 | C28 | H26 | 79.0° | 64.1° |
| H25 | C27 | C28 | H26 | 161.2° | 55.9° |
| H29 | C31 | C32 | H31 | 43.3° | 49.9° |
| H29 | C31 | C32 | H32 | 76.0° | 170.6° |
| H29 | C31 | C30 | C37 | 48.1° | 76.6° |
| H30 | C31 | C32 | H31 | 162.4° | 69.8° |
| H30 | C31 | C32 | H32 | 43.1° | 51.0° |
| H30 | C31 | C30 | C37 | 71.0° | 43.1° |
| H33 | C33 | H34 | H35 | 120.0° | 120.0° |
| H40 | C38 | H41 | H42 | 120.0° | 120.0° |
| H43 | C39 | H44 | H45 | 120.0° | 120.0° |
| H46 | C7 | C8 | H48 | 22.4° | 50.1° |
| H46 | C7 | C8 | H49 | 93.1° | 170.7° |
| H47 | C7 | C8 | H48 | 141.6° | 69.7° |
| H47 | C7 | C8 | H49 | 26.1° | 50.9° |
