UA9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C10 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C22 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C35 | C34 | doub | 1.38Å | 1.40Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C26 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| C36 | C31 | doub | 1.38Å | 1.42Å | Aromatic |
| O2 | C7 | doub | 1.21Å | 1.23Å | |
| C14 | O4 | sing | 1.45Å | 1.48Å | |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| O4 | C18 | sing | 1.34Å | 1.37Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C33 | C32 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.56Å | |
| C1 | C8 | sing | 1.53Å | 1.57Å | |
| C1 | N1 | sing | 1.46Å | 1.47Å | |
| C31 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | C30 | sing | 1.51Å | 1.53Å | |
| C13 | N2 | sing | 1.35Å | 1.35Å | |
| C13 | O3 | doub | 1.21Å | 1.25Å | |
| C7 | N1 | sing | 1.35Å | 1.36Å | |
| C7 | C9 | sing | 1.51Å | 1.55Å | |
| N2 | C9 | sing | 1.47Å | 1.46Å | |
| O7 | C6 | doub | 1.21Å | 1.25Å | |
| C8 | C3 | sing | 1.53Å | 1.56Å | |
| C19 | C18 | sing | 1.51Å | 1.58Å | |
| C19 | N4 | sing | 1.47Å | 1.51Å | |
| C18 | O1 | doub | 1.21Å | 1.23Å | |
| C30 | C29 | sing | 1.53Å | 1.57Å | |
| C9 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C6 | C3 | sing | 1.51Å | 1.51Å | |
| C6 | N3 | sing | 1.35Å | 1.36Å | |
| C29 | N3 | sing | 1.47Å | 1.49Å | |
| C29 | C37 | sing | 1.51Å | 1.52Å | |
| N4 | C27 | sing | 1.47Å | 1.48Å | |
| N4 | C28 | sing | 1.47Å | 1.47Å | |
| C12 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C11 | sing | 1.53Å | 1.54Å | |
| N3 | C40 | sing | 1.35Å | 1.43Å | |
| C38 | O5 | sing | 1.45Å | 1.45Å | |
| O5 | C37 | sing | 1.35Å | 1.34Å | |
| C37 | C39 | doub | 1.35Å | 1.37Å | |
| C40 | C39 | sing | 1.41Å | 1.47Å | |
| C40 | O6 | doub | 1.22Å | 1.22Å | |
| C39 | H1 | sing | 1.08Å | 1.08Å | |
| C38 | H2 | sing | 1.09Å | 1.10Å | |
| C38 | H3 | sing | 1.09Å | 1.10Å | |
| C38 | H4 | sing | 1.09Å | 1.10Å | |
| C29 | H5 | sing | 1.09Å | 1.10Å | |
| C30 | H6 | sing | 1.09Å | 1.10Å | |
| C30 | H7 | sing | 1.09Å | 1.10Å | |
| C36 | H8 | sing | 1.08Å | 1.08Å | |
| C35 | H9 | sing | 1.08Å | 1.08Å | |
| C34 | H10 | sing | 1.08Å | 1.08Å | |
| C33 | H11 | sing | 1.08Å | 1.08Å | |
| C32 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C5 | H23 | sing | 1.09Å | 1.10Å | |
| C5 | H24 | sing | 1.09Å | 1.10Å | |
| C4 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H26 | sing | 1.09Å | 1.10Å | |
| C12 | H27 | sing | 1.09Å | 1.10Å | |
| C12 | H28 | sing | 1.09Å | 1.10Å | |
| C11 | H29 | sing | 1.09Å | 1.10Å | |
| C11 | H30 | sing | 1.09Å | 1.10Å | |
| C11 | H31 | sing | 1.09Å | 1.10Å | |
| N2 | H32 | sing | 0.97Å | 1.00Å | |
| C14 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C15 | H35 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| C17 | H37 | sing | 1.09Å | 1.10Å | |
| C17 | H38 | sing | 1.09Å | 1.10Å | |
| C17 | H39 | sing | 1.09Å | 1.10Å | |
| C10 | H40 | sing | 1.09Å | 1.10Å | |
| C10 | H41 | sing | 1.09Å | 1.10Å | |
| C10 | H42 | sing | 1.09Å | 1.10Å | |
| C19 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| C27 | H50 | sing | 1.09Å | 1.10Å | |
| C20 | H51 | sing | 1.09Å | 1.10Å | |
| C20 | H52 | sing | 1.09Å | 1.10Å | |
| C26 | H53 | sing | 1.08Å | 1.08Å | |
| C25 | H54 | sing | 1.08Å | 1.08Å | |
| C24 | H55 | sing | 1.08Å | 1.08Å | |
| C23 | H56 | sing | 1.08Å | 1.08Å | |
| C22 | H57 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C10 | 110.0° | 109.4° |
| C17 | C16 | C15 | 110.1° | 109.5° |
| C17 | C16 | H36 | 107.7° | 109.5° |
| C16 | C17 | H37 | 109.5° | 109.5° |
| C16 | C17 | H38 | 109.5° | 109.4° |
| C16 | C17 | H39 | 109.5° | 109.5° |
| C23 | C24 | C25 | 119.2° | 120.0° |
| C24 | C23 | C22 | 120.4° | 120.0° |
| C23 | C24 | H55 | 120.4° | 120.0° |
| C24 | C23 | H56 | 119.8° | 120.0° |
| C24 | C25 | C26 | 120.2° | 120.0° |
| C24 | C25 | H54 | 119.9° | 120.1° |
| C25 | C24 | H55 | 120.4° | 120.0° |
| C23 | C22 | C21 | 121.0° | 120.0° |
| C22 | C23 | H56 | 119.8° | 120.0° |
| C23 | C22 | H57 | 119.5° | 120.0° |
| C25 | C26 | C21 | 121.3° | 120.0° |
| C25 | C26 | H53 | 119.3° | 120.0° |
| C26 | C25 | H54 | 119.9° | 120.0° |
| C10 | C16 | C15 | 113.8° | 109.5° |
| C10 | C16 | H36 | 107.5° | 109.5° |
| C16 | C10 | H40 | 109.5° | 109.5° |
| C16 | C10 | H41 | 109.4° | 109.5° |
| C16 | C10 | H42 | 109.4° | 109.5° |
| C16 | C15 | C14 | 115.9° | 109.4° |
| C16 | C15 | H34 | 107.8° | 109.5° |
| C16 | C15 | H35 | 107.8° | 109.5° |
| C15 | C16 | H36 | 107.5° | 109.5° |
| C22 | C21 | C26 | 117.9° | 120.0° |
| C22 | C21 | C20 | 119.8° | 120.0° |
| C21 | C22 | H57 | 119.5° | 120.0° |
| C34 | C35 | C36 | 119.3° | 120.0° |
| C35 | C34 | C33 | 119.0° | 120.0° |
| C34 | C35 | H9 | 120.4° | 120.0° |
| C35 | C34 | H10 | 120.5° | 120.0° |
| C35 | C36 | C31 | 122.3° | 120.0° |
| C35 | C36 | H8 | 118.8° | 120.0° |
| C36 | C35 | H9 | 120.4° | 120.1° |
| C15 | C14 | O4 | 107.9° | 109.5° |
| C15 | C14 | C13 | 109.6° | 109.4° |
| C15 | C14 | H33 | 109.6° | 109.5° |
| C14 | C15 | H34 | 107.8° | 109.5° |
| C14 | C15 | H35 | 107.8° | 109.5° |
| C26 | C21 | C20 | 122.2° | 120.0° |
| C21 | C26 | H53 | 119.3° | 120.0° |
| C34 | C33 | C32 | 121.8° | 120.0° |
| C33 | C34 | H10 | 120.5° | 120.0° |
| C34 | C33 | H11 | 119.1° | 120.0° |
| C21 | C20 | C19 | 116.0° | 109.5° |
| C21 | C20 | H51 | 107.8° | 109.5° |
| C21 | C20 | H52 | 107.8° | 109.5° |
| C36 | C31 | C32 | 117.6° | 120.0° |
| C36 | C31 | C30 | 117.6° | 120.0° |
| C31 | C36 | H8 | 118.8° | 120.0° |
| O2 | C7 | N1 | 123.8° | 119.9° |
| O2 | C7 | C9 | 116.8° | 120.0° |
| O4 | C14 | C13 | 110.2° | 109.4° |
| C14 | O4 | C18 | 122.6° | 117.0° |
| O4 | C14 | H33 | 110.2° | 109.5° |
| C14 | C13 | N2 | 116.6° | 119.9° |
| C14 | C13 | O3 | 122.0° | 120.0° |
| C13 | C14 | H33 | 109.4° | 109.5° |
| O4 | C18 | C19 | 112.3° | 120.0° |
| O4 | C18 | O1 | 122.5° | 119.9° |
| C2 | C1 | C8 | 116.1° | 109.5° |
| C2 | C1 | N1 | 108.6° | 109.4° |
| C2 | C1 | H17 | 106.7° | 109.4° |
| C1 | C2 | H18 | 109.5° | 109.5° |
| C1 | C2 | H19 | 109.4° | 109.5° |
| C1 | C2 | H20 | 109.5° | 109.4° |
| C33 | C32 | C31 | 120.1° | 120.0° |
| C32 | C33 | H11 | 119.1° | 120.0° |
| C33 | C32 | H12 | 120.0° | 120.0° |
| C20 | C19 | C18 | 112.2° | 109.5° |
| C20 | C19 | N4 | 113.4° | 109.5° |
| C20 | C19 | H43 | 105.2° | 109.5° |
| C19 | C20 | H51 | 107.8° | 109.5° |
| C19 | C20 | H52 | 107.8° | 109.5° |
| C8 | C1 | N1 | 111.0° | 109.5° |
| C1 | C8 | C3 | 112.6° | 109.5° |
| C1 | C8 | H15 | 108.7° | 109.5° |
| C1 | C8 | H16 | 108.7° | 109.5° |
| C8 | C1 | H17 | 106.5° | 109.5° |
| C1 | N1 | C7 | 122.8° | 120.1° |
| N1 | C1 | H17 | 107.6° | 109.5° |
| C1 | N1 | H21 | 118.6° | 120.0° |
| C32 | C31 | C30 | 124.8° | 120.0° |
| C31 | C32 | H12 | 120.0° | 120.0° |
| C31 | C30 | C29 | 126.5° | 109.5° |
| C31 | C30 | H6 | 105.1° | 109.5° |
| C31 | C30 | H7 | 105.1° | 109.5° |
| N2 | C13 | O3 | 121.4° | 120.1° |
| C13 | N2 | C9 | 122.5° | 119.9° |
| C13 | N2 | H32 | 118.7° | 120.1° |
| N1 | C7 | C9 | 119.4° | 120.0° |
| C7 | N1 | H21 | 118.6° | 120.0° |
| C7 | C9 | N2 | 111.0° | 109.4° |
| C7 | C9 | C5 | 107.9° | 109.5° |
| C7 | C9 | H22 | 107.1° | 109.5° |
| N2 | C9 | C5 | 114.9° | 109.5° |
| N2 | C9 | H22 | 108.2° | 109.4° |
| C9 | N2 | H32 | 118.7° | 120.0° |
| O7 | C6 | C3 | 120.7° | 120.0° |
| O7 | C6 | N3 | 117.9° | 120.0° |
| C8 | C3 | C6 | 105.5° | 109.5° |
| C8 | C3 | H13 | 110.4° | 109.5° |
| C8 | C3 | H14 | 110.4° | 109.4° |
| C3 | C8 | H15 | 108.7° | 109.5° |
| C3 | C8 | H16 | 108.7° | 109.5° |
| C18 | C19 | N4 | 114.3° | 109.5° |
| C19 | C18 | O1 | 125.2° | 120.1° |
| C18 | C19 | H43 | 105.1° | 109.5° |
| C19 | N4 | C27 | 117.9° | 111.0° |
| C19 | N4 | C28 | 119.1° | 111.0° |
| N4 | C19 | H43 | 105.7° | 109.4° |
| C30 | C29 | N3 | 121.0° | 110.3° |
| C30 | C29 | C37 | 110.2° | 110.3° |
| C30 | C29 | H5 | 107.4° | 110.4° |
| C29 | C30 | H6 | 105.1° | 109.4° |
| C29 | C30 | H7 | 105.0° | 109.5° |
| C9 | C5 | C4 | 114.6° | 109.5° |
| C5 | C9 | H22 | 107.3° | 109.5° |
| C9 | C5 | H23 | 108.2° | 109.5° |
| C9 | C5 | H24 | 108.2° | 109.5° |
| C5 | C4 | C12 | 109.1° | 109.5° |
| C5 | C4 | C11 | 113.7° | 109.5° |
| C4 | C5 | H23 | 108.2° | 109.5° |
| C4 | C5 | H24 | 108.2° | 109.5° |
| C5 | C4 | H25 | 107.3° | 109.5° |
| C3 | C6 | N3 | 121.4° | 120.0° |
| C6 | C3 | H13 | 110.4° | 109.5° |
| C6 | C3 | H14 | 110.4° | 109.5° |
| C6 | N3 | C29 | 118.8° | 126.5° |
| C6 | N3 | C40 | 130.2° | 126.4° |
| N3 | C29 | C37 | 101.1° | 104.9° |
| C29 | N3 | C40 | 110.6° | 107.2° |
| N3 | C29 | H5 | 108.5° | 110.3° |
| C29 | C37 | O5 | 115.8° | 126.8° |
| C29 | C37 | C39 | 112.6° | 106.3° |
| C37 | C29 | H5 | 108.0° | 110.5° |
| C27 | N4 | C28 | 113.2° | 111.0° |
| N4 | C27 | H48 | 109.5° | 109.5° |
| N4 | C27 | H49 | 109.5° | 109.4° |
| N4 | C27 | H50 | 109.5° | 109.5° |
| N4 | C28 | H45 | 109.5° | 109.5° |
| N4 | C28 | H46 | 109.5° | 109.5° |
| N4 | C28 | H47 | 109.5° | 109.5° |
| C12 | C4 | C11 | 112.2° | 109.5° |
| C12 | C4 | H25 | 107.1° | 109.5° |
| C4 | C12 | H26 | 109.5° | 109.4° |
| C4 | C12 | H27 | 109.4° | 109.5° |
| C4 | C12 | H28 | 109.5° | 109.5° |
| C11 | C4 | H25 | 107.1° | 109.5° |
| C4 | C11 | H29 | 109.5° | 109.5° |
| C4 | C11 | H30 | 109.5° | 109.5° |
| C4 | C11 | H31 | 109.4° | 109.5° |
| N3 | C40 | C39 | 107.9° | 111.1° |
| N3 | C40 | O6 | 123.4° | 124.4° |
| C38 | O5 | C37 | 119.4° | 117.0° |
| O5 | C38 | H2 | 109.5° | 109.5° |
| O5 | C38 | H3 | 109.4° | 109.4° |
| O5 | C38 | H4 | 109.5° | 109.4° |
| O5 | C37 | C39 | 131.6° | 126.9° |
| C37 | C39 | C40 | 107.6° | 110.5° |
| C37 | C39 | H1 | 126.2° | 124.7° |
| C39 | C40 | O6 | 128.6° | 124.5° |
| C40 | C39 | H1 | 126.2° | 124.8° |
| H2 | C38 | H3 | 109.5° | 109.5° |
| H2 | C38 | H4 | 109.4° | 109.5° |
| H3 | C38 | H4 | 109.5° | 109.4° |
| H6 | C30 | H7 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H15 | C8 | H16 | 109.5° | 109.4° |
| H18 | C2 | H19 | 109.5° | 109.5° |
| H18 | C2 | H20 | 109.5° | 109.5° |
| H19 | C2 | H20 | 109.5° | 109.5° |
| H23 | C5 | H24 | 109.5° | 109.5° |
| H26 | C12 | H27 | 109.5° | 109.5° |
| H26 | C12 | H28 | 109.5° | 109.5° |
| H27 | C12 | H28 | 109.5° | 109.5° |
| H29 | C11 | H30 | 109.5° | 109.5° |
| H29 | C11 | H31 | 109.4° | 109.5° |
| H30 | C11 | H31 | 109.5° | 109.4° |
| H34 | C15 | H35 | 109.5° | 109.5° |
| H37 | C17 | H38 | 109.5° | 109.5° |
| H37 | C17 | H39 | 109.4° | 109.5° |
| H38 | C17 | H39 | 109.5° | 109.5° |
| H40 | C10 | H41 | 109.5° | 109.5° |
| H40 | C10 | H42 | 109.5° | 109.4° |
| H41 | C10 | H42 | 109.5° | 109.4° |
| H45 | C28 | H46 | 109.5° | 109.4° |
| H45 | C28 | H47 | 109.5° | 109.4° |
| H46 | C28 | H47 | 109.5° | 109.5° |
| H48 | C27 | H49 | 109.4° | 109.5° |
| H48 | C27 | H50 | 109.5° | 109.5° |
| H49 | C27 | H50 | 109.5° | 109.4° |
| H51 | C20 | H52 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C10 | C15 | 124.0° | 120.0° |
| C17 | C16 | C10 | H36 | 117.0° | 120.0° |
| C17 | C16 | C15 | H36 | 117.0° | 120.0° |
| C17 | C16 | C15 | C14 | 170.3° | 175.0° |
| C17 | C16 | C15 | H34 | 49.3° | 55.0° |
| C17 | C16 | C15 | H35 | 68.8° | 65.0° |
| C16 | C17 | H37 | H38 | 120.0° | 120.0° |
| C16 | C17 | H37 | H39 | 120.0° | 120.0° |
| C16 | C17 | H38 | H39 | 120.0° | 120.0° |
| C17 | C16 | C10 | H40 | 180.0° | 60.0° |
| C17 | C16 | C10 | H41 | 60.0° | 60.0° |
| C17 | C16 | C10 | H42 | 60.0° | 180.0° |
| C23 | C24 | C25 | H55 | 180.0° | 179.8° |
| C24 | C23 | C22 | H56 | 180.0° | 179.8° |
| C23 | C24 | C25 | C26 | 0.4° | 0.0° |
| C24 | C23 | C22 | C21 | 0.1° | 0.5° |
| C23 | C24 | C25 | H54 | 179.6° | 180.0° |
| C24 | C23 | C22 | H57 | 179.9° | 180.0° |
| C25 | C24 | C23 | C22 | 0.3° | 0.2° |
| C24 | C25 | C26 | H54 | 180.0° | 180.0° |
| C24 | C25 | C26 | C21 | 0.1° | 0.0° |
| C24 | C25 | C26 | H53 | 179.8° | 180.0° |
| C25 | C24 | C23 | H56 | 179.6° | 180.0° |
| C23 | C22 | C21 | H57 | 180.0° | 179.5° |
| C23 | C22 | C21 | C26 | 0.1° | 0.6° |
| C23 | C22 | C21 | C20 | 179.4° | 179.7° |
| C22 | C23 | C24 | H55 | 179.7° | 180.0° |
| C25 | C26 | C21 | C22 | 0.1° | 0.4° |
| C25 | C26 | C21 | H53 | 180.0° | 179.9° |
| C25 | C26 | C21 | C20 | 179.4° | 180.0° |
| C26 | C25 | C24 | H55 | 179.6° | 179.7° |
| C10 | C16 | C15 | H36 | 119.0° | 120.0° |
| C10 | C16 | C15 | C14 | 46.2° | 65.0° |
| C10 | C16 | C15 | H34 | 74.7° | 175.0° |
| C10 | C16 | C15 | H35 | 167.1° | 55.0° |
| C10 | C16 | C17 | H37 | 180.0° | 60.0° |
| C10 | C16 | C17 | H38 | 60.0° | 180.0° |
| C10 | C16 | C17 | H39 | 60.0° | 60.0° |
| C16 | C10 | H40 | H41 | 120.0° | 120.0° |
| C16 | C10 | H40 | H42 | 120.0° | 120.0° |
| C16 | C10 | H41 | H42 | 120.0° | 120.0° |
| C16 | C15 | C14 | H34 | 120.9° | 120.0° |
| C16 | C15 | C14 | H35 | 120.9° | 120.0° |
| C16 | C15 | C14 | O4 | 59.1° | 65.0° |
| C16 | C15 | C14 | C13 | 179.1° | 175.0° |
| C16 | C15 | C14 | H33 | 60.9° | 55.0° |
| C16 | C15 | H34 | H35 | 117.1° | 120.0° |
| C15 | C16 | C17 | H37 | 53.8° | 180.0° |
| C15 | C16 | C17 | H38 | 66.2° | 60.0° |
| C15 | C16 | C17 | H39 | 173.8° | 60.0° |
| C15 | C16 | C10 | H40 | 56.0° | 180.0° |
| C15 | C16 | C10 | H41 | 175.9° | 60.0° |
| C15 | C16 | C10 | H42 | 64.1° | 60.0° |
| C22 | C21 | C26 | C20 | 179.5° | 179.7° |
| C22 | C21 | C20 | C19 | 131.5° | 94.0° |
| C22 | C21 | C20 | H51 | 10.5° | 146.0° |
| C22 | C21 | C20 | H52 | 107.6° | 26.0° |
| C22 | C21 | C26 | H53 | 179.9° | 179.7° |
| C21 | C22 | C23 | H56 | 179.9° | 179.7° |
| C34 | C35 | C36 | H9 | 180.0° | 180.0° |
| C35 | C34 | C33 | H10 | 180.0° | 179.9° |
| C34 | C35 | C36 | C31 | 0.5° | 0.0° |
| C35 | C34 | C33 | C32 | 0.5° | 0.0° |
| C34 | C35 | C36 | H8 | 179.5° | 180.0° |
| C35 | C34 | C33 | H11 | 179.5° | 180.0° |
| C36 | C35 | C34 | C33 | 0.2° | 0.0° |
| C35 | C36 | C31 | H8 | 180.0° | 180.0° |
| C35 | C36 | C31 | C32 | 1.2° | 0.0° |
| C35 | C36 | C31 | C30 | 179.2° | 179.8° |
| C36 | C35 | C34 | H10 | 179.8° | 179.9° |
| C15 | C14 | O4 | C13 | 119.7° | 119.9° |
| C15 | C14 | O4 | H33 | 119.6° | 120.1° |
| C15 | C14 | C13 | H33 | 120.2° | 120.1° |
| C15 | C14 | O4 | C18 | 173.2° | 90.1° |
| C15 | C14 | C13 | N2 | 86.4° | 60.0° |
| C15 | C14 | C13 | O3 | 91.4° | 120.0° |
| C14 | C15 | H34 | H35 | 117.1° | 120.0° |
| C14 | C15 | C16 | H36 | 72.7° | 55.0° |
| C26 | C21 | C20 | C19 | 49.0° | 86.3° |
| C26 | C21 | C20 | H51 | 170.0° | 33.6° |
| C26 | C21 | C20 | H52 | 71.9° | 153.6° |
| C21 | C26 | C25 | H54 | 179.9° | 179.9° |
| C26 | C21 | C22 | H57 | 179.9° | 179.9° |
| C34 | C33 | C32 | H11 | 180.0° | 180.0° |
| C34 | C33 | C32 | C31 | 1.2° | 0.0° |
| C33 | C34 | C35 | H9 | 179.9° | 180.0° |
| C34 | C33 | C32 | H12 | 178.8° | 179.7° |
| C21 | C20 | C19 | H51 | 121.0° | 120.0° |
| C21 | C20 | C19 | H52 | 120.9° | 120.0° |
| C21 | C20 | C19 | C18 | 84.3° | 175.5° |
| C21 | C20 | C19 | N4 | 144.4° | 64.5° |
| C21 | C20 | C19 | H43 | 29.3° | 55.5° |
| C21 | C20 | H51 | H52 | 117.0° | 120.0° |
| C20 | C21 | C26 | H53 | 0.6° | 0.0° |
| C20 | C21 | C22 | H57 | 0.6° | 0.3° |
| C36 | C31 | C32 | C33 | 1.5° | 0.0° |
| C36 | C31 | C32 | C30 | 177.9° | 179.8° |
| C36 | C31 | C30 | C29 | 132.3° | 95.7° |
| C36 | C31 | C30 | H6 | 10.0° | 144.4° |
| C36 | C31 | C30 | H7 | 105.4° | 24.3° |
| C31 | C36 | C35 | H9 | 179.5° | 180.0° |
| C36 | C31 | C32 | H12 | 178.5° | 179.7° |
| O2 | C7 | N1 | C1 | 0.4° | 5.9° |
| O2 | C7 | N1 | C9 | 177.1° | 180.0° |
| O2 | C7 | C9 | N2 | 53.8° | 19.6° |
| O2 | C7 | C9 | C5 | 73.0° | 100.5° |
| O2 | C7 | N1 | H21 | 179.6° | 174.1° |
| O2 | C7 | C9 | H22 | 171.7° | 139.5° |
| O4 | C14 | C13 | H33 | 121.2° | 120.0° |
| O4 | C14 | C13 | N2 | 155.0° | 180.0° |
| O4 | C14 | C13 | O3 | 27.2° | 0.0° |
| C14 | O4 | C18 | C19 | 169.2° | 180.0° |
| C14 | O4 | C18 | O1 | 10.4° | 0.0° |
| O4 | C14 | C15 | H34 | 179.9° | 55.0° |
| O4 | C14 | C15 | H35 | 61.8° | 175.0° |
| C13 | C14 | O4 | C18 | 53.6° | 150.0° |
| C14 | C13 | N2 | O3 | 177.8° | 180.0° |
| C14 | C13 | N2 | C9 | 173.4° | 175.0° |
| C14 | C13 | N2 | H32 | 6.6° | 5.0° |
| C13 | C14 | C15 | H34 | 59.9° | 65.0° |
| C13 | C14 | C15 | H35 | 58.2° | 55.1° |
| O4 | C18 | C19 | C20 | 47.1° | 84.6° |
| O4 | C18 | C19 | O1 | 179.6° | 180.0° |
| O4 | C18 | C19 | N4 | 177.9° | 155.4° |
| C18 | O4 | C14 | H33 | 67.1° | 30.0° |
| O4 | C18 | C19 | H43 | 66.7° | 35.4° |
| C2 | C1 | C8 | N1 | 124.6° | 120.0° |
| C2 | C1 | C8 | H17 | 118.6° | 119.9° |
| C2 | C1 | N1 | H17 | 115.1° | 119.9° |
| C2 | C1 | N1 | C7 | 107.8° | 87.9° |
| C2 | C1 | C8 | C3 | 54.6° | 179.9° |
| C2 | C1 | C8 | H15 | 175.1° | 60.1° |
| C2 | C1 | C8 | H16 | 65.9° | 59.9° |
| C1 | C2 | H18 | H19 | 120.0° | 120.0° |
| C1 | C2 | H18 | H20 | 120.0° | 119.9° |
| C1 | C2 | H19 | H20 | 120.0° | 119.9° |
| C2 | C1 | N1 | H21 | 72.2° | 92.2° |
| C33 | C32 | C31 | H12 | 180.0° | 179.7° |
| C33 | C32 | C31 | C30 | 179.3° | 179.7° |
| C32 | C33 | C34 | H10 | 179.5° | 179.9° |
| C20 | C19 | C18 | N4 | 130.9° | 120.0° |
| C20 | C19 | C18 | H43 | 113.8° | 120.0° |
| C20 | C19 | N4 | H43 | 114.7° | 120.0° |
| C20 | C19 | C18 | O1 | 132.6° | 95.4° |
| C20 | C19 | N4 | C27 | 64.3° | 55.4° |
| C20 | C19 | N4 | C28 | 79.3° | 179.3° |
| C19 | C20 | H51 | H52 | 117.1° | 120.0° |
| C8 | C1 | N1 | H17 | 116.1° | 120.1° |
| C8 | C1 | N1 | C7 | 123.5° | 152.1° |
| C1 | C8 | C3 | H15 | 120.5° | 120.0° |
| C1 | C8 | C3 | H16 | 120.5° | 120.0° |
| C1 | C8 | C3 | C6 | 93.3° | 174.2° |
| C1 | C8 | C3 | H13 | 26.0° | 54.2° |
| C1 | C8 | C3 | H14 | 147.3° | 65.8° |
| C1 | C8 | H15 | H16 | 118.6° | 120.0° |
| C8 | C1 | C2 | H18 | 180.0° | 59.9° |
| C8 | C1 | C2 | H19 | 60.0° | 180.0° |
| C8 | C1 | C2 | H20 | 60.0° | 60.0° |
| C8 | C1 | N1 | H21 | 56.5° | 27.9° |
| C1 | N1 | C7 | H21 | 180.0° | 179.9° |
| C1 | N1 | C7 | C9 | 177.4° | 174.1° |
| N1 | C1 | C8 | C3 | 70.0° | 60.1° |
| N1 | C1 | C8 | H15 | 50.5° | 60.0° |
| N1 | C1 | C8 | H16 | 169.5° | 179.9° |
| N1 | C1 | C2 | H18 | 54.2° | 180.0° |
| N1 | C1 | C2 | H19 | 65.8° | 59.9° |
| N1 | C1 | C2 | H20 | 174.2° | 60.0° |
| C32 | C31 | C30 | C29 | 49.8° | 84.1° |
| C32 | C31 | C30 | H6 | 172.1° | 35.8° |
| C32 | C31 | C30 | H7 | 72.4° | 155.9° |
| C32 | C31 | C36 | H8 | 178.8° | 180.0° |
| C31 | C32 | C33 | H11 | 178.8° | 180.0° |
| C31 | C30 | C29 | H6 | 122.3° | 120.0° |
| C31 | C30 | C29 | H7 | 122.3° | 120.0° |
| C31 | C30 | C29 | N3 | 14.1° | 57.8° |
| C31 | C30 | C29 | C37 | 103.3° | 57.7° |
| C31 | C30 | C29 | H5 | 139.3° | 180.0° |
| C31 | C30 | H6 | H7 | 112.4° | 120.1° |
| C30 | C31 | C36 | H8 | 0.8° | 0.2° |
| C30 | C31 | C32 | H12 | 0.7° | 0.1° |
| C13 | N2 | C9 | C7 | 62.8° | 151.0° |
| C13 | N2 | C9 | H32 | 180.0° | 180.0° |
| C13 | N2 | C9 | C5 | 174.4° | 88.9° |
| C13 | N2 | C9 | H22 | 54.5° | 31.1° |
| N2 | C13 | C14 | H33 | 33.8° | 60.0° |
| O3 | C13 | N2 | C9 | 4.3° | 5.0° |
| O3 | C13 | N2 | H32 | 175.7° | 174.9° |
| O3 | C13 | C14 | H33 | 148.5° | 120.0° |
| N1 | C7 | C9 | N2 | 129.0° | 160.5° |
| N1 | C7 | C9 | C5 | 104.3° | 79.5° |
| C7 | N1 | C1 | H17 | 7.4° | 32.0° |
| N1 | C7 | C9 | H22 | 11.0° | 40.6° |
| C7 | C9 | N2 | C5 | 122.8° | 120.0° |
| C7 | C9 | N2 | H22 | 117.3° | 119.9° |
| C7 | C9 | C5 | H22 | 115.1° | 120.0° |
| C7 | C9 | C5 | C4 | 177.9° | 65.4° |
| C9 | C7 | N1 | H21 | 2.6° | 5.9° |
| C7 | C9 | C5 | H23 | 61.3° | 174.6° |
| C7 | C9 | C5 | H24 | 57.2° | 54.6° |
| C7 | C9 | N2 | H32 | 117.2° | 29.0° |
| N2 | C9 | C5 | H22 | 120.4° | 120.0° |
| N2 | C9 | C5 | C4 | 57.6° | 174.6° |
| N2 | C9 | C5 | H23 | 63.1° | 54.6° |
| N2 | C9 | C5 | H24 | 178.3° | 65.4° |
| O7 | C6 | C3 | C8 | 10.9° | 0.1° |
| O7 | C6 | C3 | N3 | 176.9° | 179.7° |
| O7 | C6 | N3 | C29 | 6.7° | 2.1° |
| O7 | C6 | N3 | C40 | 178.8° | 177.6° |
| O7 | C6 | C3 | H13 | 130.2° | 120.1° |
| O7 | C6 | C3 | H14 | 108.5° | 119.9° |
| C8 | C3 | C6 | H13 | 119.4° | 120.0° |
| C8 | C3 | C6 | H14 | 119.4° | 120.0° |
| C8 | C3 | C6 | N3 | 172.2° | 179.8° |
| C8 | C3 | H13 | H14 | 121.8° | 119.9° |
| C3 | C8 | H15 | H16 | 118.6° | 120.0° |
| C3 | C8 | C1 | H17 | 173.2° | 60.0° |
| C18 | C19 | N4 | H43 | 115.0° | 120.0° |
| C18 | C19 | N4 | C27 | 165.4° | 64.6° |
| C18 | C19 | N4 | C28 | 51.0° | 59.3° |
| C18 | C19 | C20 | H51 | 36.6° | 64.5° |
| C18 | C19 | C20 | H52 | 154.7° | 55.5° |
| N4 | C19 | C18 | O1 | 1.7° | 24.6° |
| C19 | N4 | C27 | C28 | 145.6° | 123.9° |
| C19 | N4 | C28 | H45 | 180.0° | 66.5° |
| C19 | N4 | C28 | H46 | 60.0° | 173.5° |
| C19 | N4 | C28 | H47 | 60.0° | 53.5° |
| C19 | N4 | C27 | H48 | 180.0° | 50.3° |
| C19 | N4 | C27 | H49 | 60.0° | 170.3° |
| C19 | N4 | C27 | H50 | 60.0° | 69.7° |
| N4 | C19 | C20 | H51 | 94.7° | 55.5° |
| N4 | C19 | C20 | H52 | 23.4° | 175.5° |
| O1 | C18 | C19 | H43 | 113.7° | 144.6° |
| C30 | C29 | N3 | C6 | 61.6° | 61.2° |
| C30 | C29 | N3 | C37 | 121.9° | 118.8° |
| C30 | C29 | N3 | H5 | 124.7° | 122.3° |
| C30 | C29 | C37 | H5 | 117.1° | 122.3° |
| C30 | C29 | N3 | C40 | 124.8° | 119.1° |
| C30 | C29 | C37 | O5 | 48.3° | 61.1° |
| C30 | C29 | C37 | C39 | 130.5° | 119.1° |
| C29 | C30 | H6 | H7 | 112.3° | 120.0° |
| C9 | C5 | C4 | H23 | 120.7° | 120.0° |
| C9 | C5 | C4 | H24 | 120.8° | 120.0° |
| C9 | C5 | C4 | C12 | 157.8° | 62.3° |
| C9 | C5 | C4 | C11 | 76.2° | 177.7° |
| C9 | C5 | H23 | H24 | 117.7° | 120.0° |
| C9 | C5 | C4 | H25 | 42.1° | 57.7° |
| C5 | C9 | N2 | H32 | 5.6° | 91.0° |
| C5 | C4 | C12 | C11 | 126.9° | 120.0° |
| C5 | C4 | C12 | H25 | 115.9° | 120.0° |
| C5 | C4 | C11 | H25 | 118.4° | 120.0° |
| C4 | C5 | C9 | H22 | 62.8° | 54.6° |
| C4 | C5 | H23 | H24 | 117.7° | 120.0° |
| C5 | C4 | C12 | H26 | 180.0° | 66.2° |
| C5 | C4 | C12 | H27 | 60.0° | 53.8° |
| C5 | C4 | C12 | H28 | 60.0° | 173.8° |
| C5 | C4 | C11 | H29 | 180.0° | 66.4° |
| C5 | C4 | C11 | H30 | 60.0° | 173.6° |
| C5 | C4 | C11 | H31 | 60.0° | 53.7° |
| C3 | C6 | N3 | C29 | 170.3° | 177.6° |
| C3 | C6 | N3 | C40 | 1.8° | 2.7° |
| C6 | C3 | H13 | H14 | 121.8° | 120.1° |
| C6 | C3 | C8 | H15 | 146.2° | 65.7° |
| C6 | C3 | C8 | H16 | 27.1° | 54.2° |
| C6 | N3 | C29 | C40 | 173.6° | 179.8° |
| C6 | N3 | C29 | C37 | 176.5° | 180.0° |
| C6 | N3 | C40 | C39 | 176.1° | 179.9° |
| C6 | N3 | C40 | O6 | 4.5° | 0.0° |
| C6 | N3 | C29 | H5 | 63.1° | 61.1° |
| N3 | C6 | C3 | H13 | 52.8° | 60.2° |
| N3 | C6 | C3 | H14 | 68.5° | 59.9° |
| N3 | C29 | C37 | H5 | 113.8° | 118.9° |
| N3 | C29 | C37 | O5 | 177.4° | 179.9° |
| N3 | C29 | C37 | C39 | 1.4° | 0.3° |
| C29 | N3 | C40 | C39 | 3.4° | 0.2° |
| C29 | N3 | C40 | O6 | 177.1° | 179.8° |
| N3 | C29 | C30 | H6 | 108.2° | 177.7° |
| N3 | C29 | C30 | H7 | 136.4° | 62.3° |
| C37 | C29 | N3 | C40 | 2.9° | 0.3° |
| C29 | C37 | O5 | C38 | 49.2° | 179.8° |
| C29 | C37 | O5 | C39 | 178.6° | 179.8° |
| C29 | C37 | C39 | C40 | 0.5° | 0.2° |
| C29 | C37 | C39 | H1 | 179.5° | 179.8° |
| C37 | C29 | C30 | H6 | 134.4° | 62.3° |
| C37 | C29 | C30 | H7 | 19.0° | 177.7° |
| C27 | N4 | C19 | H43 | 50.4° | 175.4° |
| C27 | N4 | C28 | H45 | 34.9° | 57.4° |
| C27 | N4 | C28 | H46 | 154.9° | 62.6° |
| C27 | N4 | C28 | H47 | 85.2° | 177.4° |
| N4 | C27 | H48 | H49 | 120.0° | 120.0° |
| N4 | C27 | H48 | H50 | 120.0° | 120.0° |
| N4 | C27 | H49 | H50 | 120.0° | 120.0° |
| C28 | N4 | C19 | H43 | 166.0° | 60.7° |
| N4 | C28 | H45 | H46 | 120.0° | 120.0° |
| N4 | C28 | H45 | H47 | 120.0° | 120.0° |
| N4 | C28 | H46 | H47 | 120.0° | 120.0° |
| C28 | N4 | C27 | H48 | 34.4° | 174.3° |
| C28 | N4 | C27 | H49 | 85.6° | 65.8° |
| C28 | N4 | C27 | H50 | 154.4° | 54.2° |
| C12 | C4 | C11 | H25 | 117.2° | 120.0° |
| C12 | C4 | C5 | H23 | 37.1° | 57.7° |
| C12 | C4 | C5 | H24 | 81.4° | 177.7° |
| C4 | C12 | H26 | H27 | 120.0° | 120.0° |
| C4 | C12 | H26 | H28 | 120.0° | 120.0° |
| C4 | C12 | H27 | H28 | 120.0° | 120.0° |
| C12 | C4 | C11 | H29 | 55.7° | 173.6° |
| C12 | C4 | C11 | H30 | 64.4° | 53.6° |
| C12 | C4 | C11 | H31 | 175.6° | 66.3° |
| C11 | C4 | C5 | H23 | 163.1° | 62.3° |
| C11 | C4 | C5 | H24 | 44.6° | 57.7° |
| C11 | C4 | C12 | H26 | 53.1° | 173.9° |
| C11 | C4 | C12 | H27 | 173.1° | 66.2° |
| C11 | C4 | C12 | H28 | 66.9° | 53.9° |
| C4 | C11 | H29 | H30 | 120.0° | 120.0° |
| C4 | C11 | H29 | H31 | 120.0° | 120.0° |
| C4 | C11 | H30 | H31 | 120.0° | 120.0° |
| N3 | C40 | C39 | C37 | 2.4° | 0.0° |
| N3 | C40 | C39 | O6 | 179.4° | 179.9° |
| N3 | C40 | C39 | H1 | 177.6° | 180.0° |
| C40 | N3 | C29 | H5 | 110.5° | 118.7° |
| C38 | O5 | C37 | C39 | 132.3° | 0.0° |
| O5 | C38 | H2 | H3 | 120.0° | 120.0° |
| O5 | C38 | H2 | H4 | 120.0° | 120.0° |
| O5 | C38 | H3 | H4 | 120.0° | 119.9° |
| O5 | C37 | C39 | C40 | 179.1° | 180.0° |
| O5 | C37 | C39 | H1 | 0.9° | 0.0° |
| C37 | O5 | C38 | H2 | 180.0° | 180.0° |
| C37 | O5 | C38 | H3 | 60.0° | 60.0° |
| C37 | O5 | C38 | H4 | 60.0° | 59.9° |
| O5 | C37 | C29 | H5 | 68.8° | 61.3° |
| C37 | C39 | C40 | H1 | 180.0° | 180.0° |
| C37 | C39 | C40 | O6 | 178.2° | 180.0° |
| C39 | C37 | C29 | H5 | 112.4° | 118.6° |
| O6 | C40 | C39 | H1 | 1.8° | 0.1° |
| H2 | C38 | H3 | H4 | 120.0° | 120.1° |
| H5 | C29 | C30 | H6 | 17.0° | 60.0° |
| H5 | C29 | C30 | H7 | 98.4° | 59.9° |
| H8 | C36 | C35 | H9 | 0.5° | 0.0° |
| H9 | C35 | C34 | H10 | 0.1° | 0.1° |
| H10 | C34 | C33 | H11 | 0.5° | 0.1° |
| H11 | C33 | C32 | H12 | 1.2° | 0.3° |
| H13 | C3 | C8 | H15 | 94.4° | 174.3° |
| H13 | C3 | C8 | H16 | 146.5° | 65.8° |
| H14 | C3 | C8 | H15 | 26.8° | 54.3° |
| H14 | C3 | C8 | H16 | 92.2° | 174.2° |
| H15 | C8 | C1 | H17 | 66.4° | 180.0° |
| H16 | C8 | C1 | H17 | 52.7° | 60.0° |
| H17 | C1 | C2 | H18 | 61.6° | 60.1° |
| H17 | C1 | C2 | H19 | 178.4° | 60.0° |
| H17 | C1 | C2 | H20 | 58.5° | 179.9° |
| H17 | C1 | N1 | H21 | 172.6° | 148.0° |
| H18 | C2 | H19 | H20 | 120.0° | 120.0° |
| H22 | C9 | C5 | H23 | 176.5° | 65.4° |
| H22 | C9 | C5 | H24 | 57.9° | 174.6° |
| H22 | C9 | N2 | H32 | 125.5° | 148.9° |
| H23 | C5 | C4 | H25 | 78.6° | 177.7° |
| H24 | C5 | C4 | H25 | 162.9° | 62.3° |
| H25 | C4 | C12 | H26 | 64.1° | 53.8° |
| H25 | C4 | C12 | H27 | 55.9° | 173.8° |
| H25 | C4 | C12 | H28 | 175.8° | 66.2° |
| H25 | C4 | C11 | H29 | 61.6° | 53.6° |
| H25 | C4 | C11 | H30 | 178.4° | 66.3° |
| H25 | C4 | C11 | H31 | 58.4° | 173.7° |
| H26 | C12 | H27 | H28 | 120.0° | 120.0° |
| H29 | C11 | H30 | H31 | 120.0° | 120.0° |
| H33 | C14 | C15 | H34 | 60.1° | 175.0° |
| H33 | C14 | C15 | H35 | 178.2° | 65.0° |
| H34 | C15 | C16 | H36 | 166.3° | 65.0° |
| H35 | C15 | C16 | H36 | 48.2° | 175.0° |
| H36 | C16 | C17 | H37 | 63.1° | 60.0° |
| H36 | C16 | C17 | H38 | 176.9° | 60.0° |
| H36 | C16 | C17 | H39 | 56.9° | NaN° |
| H36 | C16 | C10 | H40 | 63.0° | 60.0° |
| H36 | C16 | C10 | H41 | 57.0° | 180.0° |
| H36 | C16 | C10 | H42 | 177.0° | 60.0° |
| H37 | C17 | H38 | H39 | 120.0° | 120.0° |
| H40 | C10 | H41 | H42 | 120.0° | 119.9° |
| H43 | C19 | C20 | H51 | 150.3° | 175.4° |
| H43 | C19 | C20 | H52 | 91.6° | 64.6° |
| H45 | C28 | H46 | H47 | 120.0° | 119.9° |
| H48 | C27 | H49 | H50 | 120.0° | 120.0° |
| H53 | C26 | C25 | H54 | 0.2° | 0.0° |
| H54 | C25 | C24 | H55 | 0.3° | 0.2° |
| H55 | C24 | C23 | H56 | 0.4° | 0.2° |
| H56 | C23 | C22 | H57 | 0.1° | 0.2° |
