A1IHA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.79Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| S | N | sing | 1.66Å | 1.64Å | |
| N | C6 | sing | 1.40Å | 1.45Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | N1 | sing | 1.36Å | 1.40Å | Aromatic |
| N1 | C12 | doub | 1.30Å | 1.31Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C20 | sing | 1.35Å | 1.33Å | |
| O2 | C20 | doub | 1.21Å | 1.23Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | O3 | sing | 1.43Å | 1.42Å | |
| O3 | C22 | sing | 1.43Å | 1.42Å | |
| C22 | C23 | sing | 1.53Å | 1.50Å | |
| C23 | O4 | sing | 1.43Å | 1.42Å | |
| O4 | C24 | sing | 1.43Å | 1.42Å | |
| C24 | C25 | sing | 1.53Å | 1.50Å | |
| C25 | N3 | sing | 1.46Å | 1.46Å | |
| N3 | C26 | sing | 1.35Å | 1.33Å | |
| C26 | O5 | doub | 1.21Å | 1.23Å | |
| C27 | C26 | sing | 1.51Å | 1.52Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C33 | C34 | sing | 1.53Å | 1.53Å | |
| C35 | C34 | sing | 1.53Å | 1.53Å | |
| C30 | C35 | sing | 1.53Å | 1.53Å | |
| C34 | C36 | sing | 1.53Å | 1.53Å | |
| C36 | C28 | sing | 1.53Å | 1.54Å | |
| C32 | C37 | sing | 1.53Å | 1.54Å | |
| C37 | C28 | sing | 1.53Å | 1.54Å | |
| N4 | C12 | sing | 1.36Å | 1.38Å | Aromatic |
| C9 | N4 | sing | 1.38Å | 1.40Å | Aromatic |
| C38 | N4 | sing | 1.46Å | 1.47Å | |
| C39 | C38 | sing | 1.51Å | 1.51Å | |
| C39 | C40 | doub | 1.38Å | 1.39Å | Aromatic |
| C40 | C41 | sing | 1.38Å | 1.39Å | Aromatic |
| C41 | C42 | doub | 1.38Å | 1.38Å | Aromatic |
| C42 | C43 | sing | 1.38Å | 1.38Å | Aromatic |
| C43 | C44 | doub | 1.38Å | 1.39Å | Aromatic |
| C44 | C39 | sing | 1.38Å | 1.39Å | Aromatic |
| C45 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C46 | C45 | sing | 1.51Å | 1.51Å | |
| C47 | C45 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C47 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C24 | H32 | sing | 1.09Å | 1.10Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C30 | H41 | sing | 1.09Å | 1.10Å | |
| C31 | H43 | sing | 1.09Å | 1.10Å | |
| C31 | H42 | sing | 1.09Å | 1.10Å | |
| C32 | H44 | sing | 1.09Å | 1.10Å | |
| C33 | H46 | sing | 1.09Å | 1.10Å | |
| C33 | H45 | sing | 1.09Å | 1.10Å | |
| C34 | H47 | sing | 1.09Å | 1.10Å | |
| C35 | H48 | sing | 1.09Å | 1.10Å | |
| C35 | H49 | sing | 1.09Å | 1.10Å | |
| C36 | H51 | sing | 1.09Å | 1.10Å | |
| C36 | H50 | sing | 1.09Å | 1.10Å | |
| C37 | H53 | sing | 1.09Å | 1.10Å | |
| C37 | H52 | sing | 1.09Å | 1.10Å | |
| C38 | H54 | sing | 1.09Å | 1.10Å | |
| C38 | H55 | sing | 1.09Å | 1.10Å | |
| C40 | H56 | sing | 1.08Å | 1.08Å | |
| C41 | H57 | sing | 1.08Å | 1.08Å | |
| C42 | H58 | sing | 1.08Å | 1.08Å | |
| C43 | H59 | sing | 1.08Å | 1.08Å | |
| C44 | H60 | sing | 1.08Å | 1.08Å | |
| C46 | H61 | sing | 1.09Å | 1.10Å | |
| C46 | H63 | sing | 1.09Å | 1.10Å | |
| C46 | H62 | sing | 1.09Å | 1.10Å | |
| C47 | H64 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H25 | sing | 0.97Å | 1.00Å | |
| N3 | H36 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 120.9° | 120.0° |
| C | C1 | C47 | 120.9° | 120.0° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C2 | C3 | 122.6° | 120.0° |
| C2 | C1 | C47 | 118.2° | 120.0° |
| C1 | C2 | H3 | 118.7° | 120.0° |
| C2 | C3 | C4 | 117.1° | 120.0° |
| C2 | C3 | C5 | 117.9° | 120.1° |
| C3 | C2 | H3 | 118.7° | 120.1° |
| C4 | C3 | C5 | 125.0° | 120.0° |
| C3 | C4 | H6 | 109.5° | 109.4° |
| C3 | C4 | H5 | 109.4° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C5 | S | 118.1° | 120.0° |
| C3 | C5 | C45 | 120.8° | 119.9° |
| C5 | S | O | 110.1° | 106.4° |
| C5 | S | O1 | 108.0° | 106.4° |
| C5 | S | N | 108.1° | 107.2° |
| S | C5 | C45 | 121.1° | 120.0° |
| O | S | O1 | 119.1° | 123.1° |
| O | S | N | 102.3° | 106.4° |
| O1 | S | N | 108.6° | 106.4° |
| S | N | C6 | 133.9° | 120.0° |
| S | N | H7 | 103.0° | 120.0° |
| N | C6 | C7 | 118.6° | 119.8° |
| N | C6 | C11 | 121.3° | 119.8° |
| C6 | N | H7 | 103.1° | 120.0° |
| C6 | C7 | C8 | 120.8° | 120.4° |
| C7 | C6 | C11 | 120.1° | 120.3° |
| C6 | C7 | H8 | 119.6° | 119.8° |
| C7 | C8 | C9 | 118.4° | 120.0° |
| C8 | C7 | H8 | 119.6° | 119.9° |
| C7 | C8 | H9 | 120.8° | 120.0° |
| C8 | C9 | C10 | 121.7° | 120.0° |
| C8 | C9 | N4 | 132.5° | 134.0° |
| C9 | C8 | H9 | 120.8° | 120.0° |
| C9 | C10 | C11 | 119.8° | 119.6° |
| C9 | C10 | N1 | 110.0° | 106.9° |
| C10 | C9 | N4 | 105.8° | 106.0° |
| C10 | C11 | C6 | 119.1° | 119.7° |
| C11 | C10 | N1 | 130.1° | 133.5° |
| C10 | C11 | H10 | 120.5° | 120.1° |
| C6 | C11 | H10 | 120.4° | 120.2° |
| C10 | N1 | C12 | 105.3° | 109.7° |
| N1 | C12 | C13 | 124.4° | 124.9° |
| N1 | C12 | N4 | 113.0° | 110.1° |
| C12 | C13 | C14 | 114.7° | 109.4° |
| C13 | C12 | N4 | 122.4° | 124.9° |
| C12 | C13 | H11 | 108.2° | 109.5° |
| C12 | C13 | H12 | 108.2° | 109.5° |
| C13 | C14 | C15 | 112.6° | 109.5° |
| C14 | C13 | H11 | 108.2° | 109.5° |
| C14 | C13 | H12 | 108.1° | 109.5° |
| C13 | C14 | H14 | 108.7° | 109.5° |
| C13 | C14 | H13 | 108.7° | 109.5° |
| C14 | C15 | C16 | 113.1° | 109.4° |
| C15 | C14 | H14 | 108.7° | 109.5° |
| C15 | C14 | H13 | 108.7° | 109.5° |
| C14 | C15 | H16 | 108.5° | 109.5° |
| C14 | C15 | H15 | 108.6° | 109.5° |
| C15 | C16 | C17 | 114.5° | 109.4° |
| C16 | C15 | H16 | 108.5° | 109.5° |
| C16 | C15 | H15 | 108.6° | 109.5° |
| C15 | C16 | H17 | 108.2° | 109.4° |
| C15 | C16 | H18 | 108.2° | 109.5° |
| C16 | C17 | C18 | 114.5° | 109.4° |
| C17 | C16 | H17 | 108.2° | 109.4° |
| C17 | C16 | H18 | 108.2° | 109.4° |
| C16 | C17 | H19 | 108.2° | 109.4° |
| C16 | C17 | H20 | 108.2° | 109.5° |
| C17 | C18 | C19 | 113.3° | 109.4° |
| C18 | C17 | H19 | 108.2° | 109.4° |
| C18 | C17 | H20 | 108.2° | 109.5° |
| C17 | C18 | H22 | 108.5° | 109.4° |
| C17 | C18 | H21 | 108.5° | 109.4° |
| C18 | C19 | N2 | 113.1° | 109.4° |
| C19 | C18 | H22 | 108.5° | 109.5° |
| C19 | C18 | H21 | 108.5° | 109.5° |
| C18 | C19 | H24 | 108.6° | 109.5° |
| C18 | C19 | H23 | 108.5° | 109.5° |
| C19 | N2 | C20 | 123.4° | 120.0° |
| N2 | C19 | H24 | 108.6° | 109.4° |
| N2 | C19 | H23 | 108.6° | 109.5° |
| C19 | N2 | H25 | 118.3° | 120.0° |
| N2 | C20 | O2 | 123.6° | 120.0° |
| N2 | C20 | C21 | 116.9° | 120.0° |
| C20 | N2 | H25 | 118.3° | 120.0° |
| O2 | C20 | C21 | 119.5° | 120.0° |
| C20 | C21 | O3 | 112.5° | 109.5° |
| C20 | C21 | H27 | 108.7° | 109.5° |
| C20 | C21 | H26 | 108.7° | 109.5° |
| C21 | O3 | C22 | 113.6° | 114.0° |
| O3 | C21 | H27 | 108.7° | 109.5° |
| O3 | C21 | H26 | 108.7° | 109.5° |
| O3 | C22 | C23 | 110.9° | 109.5° |
| O3 | C22 | H29 | 109.1° | 109.5° |
| O3 | C22 | H28 | 109.1° | 109.5° |
| C22 | C23 | O4 | 110.2° | 109.5° |
| C23 | C22 | H29 | 109.1° | 109.5° |
| C23 | C22 | H28 | 109.1° | 109.4° |
| C22 | C23 | H30 | 109.3° | 109.5° |
| C22 | C23 | H31 | 109.3° | 109.4° |
| C23 | O4 | C24 | 113.5° | 114.0° |
| O4 | C23 | H30 | 109.3° | 109.5° |
| O4 | C23 | H31 | 109.3° | 109.5° |
| O4 | C24 | C25 | 109.6° | 109.5° |
| O4 | C24 | H32 | 109.4° | 109.5° |
| O4 | C24 | H33 | 109.4° | 109.5° |
| C24 | C25 | N3 | 112.5° | 109.5° |
| C25 | C24 | H32 | 109.5° | 109.5° |
| C25 | C24 | H33 | 109.4° | 109.4° |
| C24 | C25 | H34 | 108.7° | 109.5° |
| C24 | C25 | H35 | 108.7° | 109.4° |
| C25 | N3 | C26 | 122.4° | 120.0° |
| N3 | C25 | H34 | 108.7° | 109.5° |
| N3 | C25 | H35 | 108.7° | 109.5° |
| C25 | N3 | H36 | 118.8° | 120.0° |
| N3 | C26 | O5 | 123.0° | 120.0° |
| N3 | C26 | C27 | 115.3° | 120.0° |
| C26 | N3 | H36 | 118.8° | 120.0° |
| O5 | C26 | C27 | 121.7° | 120.0° |
| C26 | C27 | C28 | 116.0° | 109.5° |
| C26 | C27 | H37 | 107.8° | 109.5° |
| C26 | C27 | H38 | 107.8° | 109.5° |
| C27 | C28 | C29 | 110.8° | 109.5° |
| C27 | C28 | C36 | 110.9° | 109.5° |
| C27 | C28 | C37 | 111.5° | 109.5° |
| C28 | C27 | H37 | 107.8° | 109.4° |
| C28 | C27 | H38 | 107.8° | 109.5° |
| C28 | C29 | C30 | 111.2° | 109.4° |
| C29 | C28 | C36 | 107.9° | 109.4° |
| C29 | C28 | C37 | 107.8° | 109.5° |
| C28 | C29 | H40 | 109.0° | 109.5° |
| C28 | C29 | H39 | 109.0° | 109.4° |
| C29 | C30 | C31 | 109.4° | 109.5° |
| C29 | C30 | C35 | 109.3° | 109.5° |
| C30 | C29 | H40 | 109.0° | 109.5° |
| C30 | C29 | H39 | 109.0° | 109.5° |
| C29 | C30 | H41 | 109.5° | 109.4° |
| C30 | C31 | C32 | 109.6° | 109.4° |
| C31 | C30 | C35 | 109.5° | 109.5° |
| C31 | C30 | H41 | 109.6° | 109.5° |
| C30 | C31 | H43 | 109.5° | 109.5° |
| C30 | C31 | H42 | 109.4° | 109.5° |
| C31 | C32 | C33 | 109.4° | 109.5° |
| C31 | C32 | C37 | 109.4° | 109.5° |
| C32 | C31 | H43 | 109.4° | 109.4° |
| C32 | C31 | H42 | 109.4° | 109.4° |
| C31 | C32 | H44 | 109.6° | 109.5° |
| C32 | C33 | C34 | 109.5° | 109.5° |
| C33 | C32 | C37 | 109.4° | 109.5° |
| C33 | C32 | H44 | 109.6° | 109.5° |
| C32 | C33 | H46 | 109.5° | 109.5° |
| C32 | C33 | H45 | 109.5° | 109.4° |
| C33 | C34 | C35 | 109.5° | 109.5° |
| C33 | C34 | C36 | 109.3° | 109.4° |
| C34 | C33 | H46 | 109.4° | 109.5° |
| C34 | C33 | H45 | 109.4° | 109.5° |
| C33 | C34 | H47 | 109.5° | 109.5° |
| C34 | C35 | C30 | 109.5° | 109.5° |
| C35 | C34 | C36 | 109.3° | 109.5° |
| C35 | C34 | H47 | 109.6° | 109.5° |
| C34 | C35 | H48 | 109.5° | 109.4° |
| C34 | C35 | H49 | 109.5° | 109.4° |
| C35 | C30 | H41 | 109.6° | 109.4° |
| C30 | C35 | H48 | 109.5° | 109.5° |
| C30 | C35 | H49 | 109.5° | 109.5° |
| C34 | C36 | C28 | 111.2° | 109.5° |
| C36 | C34 | H47 | 109.5° | 109.5° |
| C34 | C36 | H51 | 109.0° | 109.5° |
| C34 | C36 | H50 | 109.0° | 109.5° |
| C36 | C28 | C37 | 107.8° | 109.4° |
| C28 | C36 | H51 | 109.0° | 109.4° |
| C28 | C36 | H50 | 109.0° | 109.5° |
| C32 | C37 | C28 | 111.2° | 109.5° |
| C37 | C32 | H44 | 109.5° | 109.4° |
| C32 | C37 | H53 | 109.1° | 109.5° |
| C32 | C37 | H52 | 109.0° | 109.5° |
| C28 | C37 | H53 | 109.0° | 109.4° |
| C28 | C37 | H52 | 109.0° | 109.5° |
| C12 | N4 | C9 | 105.9° | 107.3° |
| C12 | N4 | C38 | 127.9° | 126.4° |
| C9 | N4 | C38 | 126.1° | 126.4° |
| N4 | C38 | C39 | 114.4° | 109.5° |
| N4 | C38 | H54 | 108.2° | 109.5° |
| N4 | C38 | H55 | 108.2° | 109.5° |
| C38 | C39 | C40 | 120.7° | 120.0° |
| C38 | C39 | C44 | 120.8° | 120.0° |
| C39 | C38 | H54 | 108.2° | 109.4° |
| C39 | C38 | H55 | 108.2° | 109.5° |
| C39 | C40 | C41 | 120.8° | 120.0° |
| C40 | C39 | C44 | 118.4° | 120.0° |
| C39 | C40 | H56 | 119.6° | 120.0° |
| C40 | C41 | C42 | 120.2° | 120.0° |
| C41 | C40 | H56 | 119.6° | 119.9° |
| C40 | C41 | H57 | 119.9° | 120.0° |
| C41 | C42 | C43 | 119.6° | 120.0° |
| C42 | C41 | H57 | 119.9° | 120.0° |
| C41 | C42 | H58 | 120.2° | 120.0° |
| C42 | C43 | C44 | 120.3° | 120.0° |
| C43 | C42 | H58 | 120.2° | 120.0° |
| C42 | C43 | H59 | 119.9° | 120.0° |
| C43 | C44 | C39 | 120.8° | 120.0° |
| C44 | C43 | H59 | 119.9° | 120.0° |
| C43 | C44 | H60 | 119.6° | 120.0° |
| C39 | C44 | H60 | 119.6° | 120.0° |
| C5 | C45 | C46 | 125.7° | 120.0° |
| C5 | C45 | C47 | 117.9° | 120.0° |
| C46 | C45 | C47 | 116.3° | 120.0° |
| C45 | C46 | H61 | 109.5° | 109.5° |
| C45 | C46 | H63 | 109.5° | 109.4° |
| C45 | C46 | H62 | 109.4° | 109.5° |
| C45 | C47 | C1 | 122.6° | 120.0° |
| C45 | C47 | H64 | 118.7° | 120.0° |
| C1 | C47 | H64 | 118.7° | 120.0° |
| H6 | C4 | H5 | 109.5° | 109.5° |
| H6 | C4 | H4 | 109.5° | 109.5° |
| H5 | C4 | H4 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.4° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H14 | C14 | H13 | 109.5° | 109.5° |
| H16 | C15 | H15 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.6° |
| H19 | C17 | H20 | 109.5° | 109.5° |
| H22 | C18 | H21 | 109.5° | 109.5° |
| H24 | C19 | H23 | 109.5° | 109.5° |
| H27 | C21 | H26 | 109.5° | 109.4° |
| H29 | C22 | H28 | 109.4° | 109.5° |
| H30 | C23 | H31 | 109.5° | 109.5° |
| H32 | C24 | H33 | 109.5° | 109.4° |
| H34 | C25 | H35 | 109.5° | 109.5° |
| H37 | C27 | H38 | 109.4° | 109.4° |
| H40 | C29 | H39 | 109.5° | 109.5° |
| H43 | C31 | H42 | 109.5° | 109.5° |
| H46 | C33 | H45 | 109.5° | 109.4° |
| H48 | C35 | H49 | 109.4° | 109.5° |
| H51 | C36 | H50 | 109.4° | 109.4° |
| H53 | C37 | H52 | 109.4° | 109.5° |
| H54 | C38 | H55 | 109.5° | 109.4° |
| H61 | C46 | H63 | 109.5° | 109.4° |
| H61 | C46 | H62 | 109.5° | 109.5° |
| H63 | C46 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C47 | 178.8° | 179.7° |
| C | C1 | C2 | C3 | 178.5° | 179.7° |
| C | C1 | C47 | C45 | 178.2° | 179.7° |
| C | C1 | C2 | H3 | 1.5° | 0.3° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H | H2 | 120.0° | 119.9° |
| C | C1 | C47 | H64 | 1.8° | 0.3° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 177.8° | 180.0° |
| C1 | C2 | C3 | C5 | 0.4° | 0.0° |
| C2 | C1 | C47 | C45 | 0.6° | 0.0° |
| C2 | C1 | C | H1 | 89.4° | 90.0° |
| C2 | C1 | C | H | 150.6° | 150.0° |
| C2 | C1 | C | H2 | 30.6° | 30.0° |
| C2 | C1 | C47 | H64 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 178.1° | 180.0° |
| C2 | C3 | C5 | S | 178.4° | 180.0° |
| C2 | C3 | C5 | C45 | 0.8° | 0.0° |
| C3 | C2 | C1 | C47 | 0.3° | 0.0° |
| C2 | C3 | C4 | H6 | 90.8° | 102.0° |
| C2 | C3 | C4 | H5 | 149.2° | 137.9° |
| C2 | C3 | C4 | H4 | 29.2° | 17.9° |
| C4 | C3 | C5 | S | 0.4° | 0.1° |
| C4 | C3 | C5 | C45 | 177.3° | 180.0° |
| C4 | C3 | C2 | H3 | 2.2° | 0.0° |
| C3 | C4 | H6 | H5 | 120.0° | 120.0° |
| C3 | C4 | H6 | H4 | 120.0° | 120.0° |
| C3 | C4 | H5 | H4 | 120.0° | 120.0° |
| C3 | C5 | S | C45 | 177.7° | 180.0° |
| C3 | C5 | S | O | 165.3° | 20.8° |
| C3 | C5 | S | O1 | 63.1° | 153.7° |
| C3 | C5 | S | N | 54.3° | 92.7° |
| C3 | C5 | C45 | C46 | 175.7° | 180.0° |
| C3 | C5 | C45 | C47 | 1.0° | 0.0° |
| C5 | C3 | C2 | H3 | 179.6° | 180.0° |
| C5 | C3 | C4 | H6 | 91.1° | 78.0° |
| C5 | C3 | C4 | H5 | 28.9° | 42.0° |
| C5 | C3 | C4 | H4 | 148.9° | 162.1° |
| C5 | S | O | O1 | 125.5° | 122.9° |
| C5 | S | O | N | 114.8° | 114.1° |
| C5 | S | O1 | N | 117.0° | 114.1° |
| C5 | S | N | C6 | 61.6° | 59.5° |
| S | C5 | C45 | C46 | 2.0° | 0.0° |
| S | C5 | C45 | C47 | 178.6° | 180.0° |
| C5 | S | N | H7 | 175.4° | 120.4° |
| O | S | O1 | N | 116.4° | 123.0° |
| O | S | N | C6 | 54.6° | 54.0° |
| O | S | C5 | C45 | 17.0° | 159.1° |
| O | S | N | H7 | 68.4° | 126.1° |
| O1 | S | N | C6 | 178.6° | 173.1° |
| O1 | S | C5 | C45 | 114.6° | 26.2° |
| O1 | S | N | H7 | 58.4° | 6.8° |
| S | N | C6 | H7 | 123.0° | 180.0° |
| S | N | C6 | C7 | 176.4° | 73.1° |
| S | N | C6 | C11 | 0.8° | 106.7° |
| N | S | C5 | C45 | 128.1° | 87.3° |
| N | C6 | C7 | C11 | 177.2° | 179.8° |
| N | C6 | C7 | C8 | 173.7° | 179.7° |
| N | C6 | C11 | C10 | 174.0° | 179.7° |
| N | C6 | C7 | H8 | 6.3° | 0.3° |
| N | C6 | C11 | H10 | 6.0° | 0.2° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.7° | 0.0° |
| C7 | C6 | C11 | C10 | 3.2° | 0.0° |
| C7 | C6 | N | H7 | 53.4° | 106.9° |
| C7 | C6 | C11 | H10 | 176.8° | 180.0° |
| C6 | C7 | C8 | H9 | 179.3° | 179.9° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 2.3° | 0.1° |
| C8 | C7 | C6 | C11 | 3.5° | 0.1° |
| C7 | C8 | C9 | N4 | 174.8° | 180.0° |
| C8 | C9 | C10 | N4 | 177.8° | 179.9° |
| C8 | C9 | C10 | C11 | 2.6° | 0.1° |
| C8 | C9 | C10 | N1 | 179.5° | 180.0° |
| C8 | C9 | N4 | C12 | 178.3° | 180.0° |
| C8 | C9 | N4 | C38 | 2.6° | 0.1° |
| C9 | C8 | C7 | H8 | 179.3° | 180.0° |
| C9 | C10 | C11 | N1 | 176.1° | 179.8° |
| C9 | C10 | C11 | C6 | 0.2° | 0.0° |
| C9 | C10 | N1 | C12 | 1.8° | 0.1° |
| C10 | C9 | N4 | C12 | 0.9° | 0.1° |
| C10 | C9 | N4 | C38 | 174.8° | 180.0° |
| C9 | C10 | C11 | H10 | 179.8° | 179.9° |
| C10 | C9 | C8 | H9 | 177.7° | 180.0° |
| C10 | C11 | C6 | H10 | 180.0° | 180.0° |
| C11 | C10 | N1 | C12 | 174.6° | 179.9° |
| C11 | C10 | C9 | N4 | 175.2° | 180.0° |
| C6 | C11 | C10 | N1 | 175.9° | 179.9° |
| C11 | C6 | C7 | H8 | 176.5° | 180.0° |
| C11 | C6 | N | H7 | 123.8° | 73.3° |
| C10 | N1 | C12 | C13 | 174.0° | 179.9° |
| C10 | N1 | C12 | N4 | 1.2° | 0.0° |
| N1 | C10 | C9 | N4 | 1.7° | 0.1° |
| N1 | C10 | C11 | H10 | 4.1° | 0.1° |
| N1 | C12 | C13 | N4 | 174.8° | 179.9° |
| N1 | C12 | C13 | C14 | 110.6° | 90.0° |
| N1 | C12 | N4 | C9 | 0.2° | 0.0° |
| N1 | C12 | N4 | C38 | 175.8° | 180.0° |
| N1 | C12 | C13 | H11 | 10.2° | 150.0° |
| N1 | C12 | C13 | H12 | 128.7° | 30.0° |
| C12 | C13 | C14 | H11 | 120.8° | 120.0° |
| C12 | C13 | C14 | H12 | 120.8° | 120.0° |
| C12 | C13 | C14 | C15 | 75.3° | 180.0° |
| C13 | C12 | N4 | C9 | 175.1° | 180.0° |
| C13 | C12 | N4 | C38 | 0.5° | 0.1° |
| C12 | C13 | H11 | H12 | 117.6° | 120.0° |
| C12 | C13 | C14 | H14 | 164.2° | 60.0° |
| C12 | C13 | C14 | H13 | 45.2° | 60.0° |
| C13 | C14 | C15 | H14 | 120.5° | 120.0° |
| C13 | C14 | C15 | H13 | 120.5° | 120.0° |
| C13 | C14 | C15 | C16 | 56.1° | 180.0° |
| C14 | C13 | C12 | N4 | 74.7° | 90.0° |
| C14 | C13 | H11 | H12 | 117.6° | 120.0° |
| C13 | C14 | H14 | H13 | 118.5° | 120.0° |
| C13 | C14 | C15 | H16 | 176.6° | 60.0° |
| C13 | C14 | C15 | H15 | 64.4° | 60.0° |
| C14 | C15 | C16 | H16 | 120.5° | 120.0° |
| C14 | C15 | C16 | H15 | 120.5° | 120.0° |
| C14 | C15 | C16 | C17 | 158.6° | 180.0° |
| C15 | C14 | C13 | H11 | 45.5° | 60.0° |
| C15 | C14 | C13 | H12 | 163.9° | 60.0° |
| C15 | C14 | H14 | H13 | 118.6° | 120.0° |
| C14 | C15 | H16 | H15 | 118.4° | 120.0° |
| C14 | C15 | C16 | H17 | 37.9° | 60.1° |
| C14 | C15 | C16 | H18 | 80.7° | 60.1° |
| C15 | C16 | C17 | H17 | 120.7° | 119.9° |
| C15 | C16 | C17 | H18 | 120.7° | 120.0° |
| C15 | C16 | C17 | C18 | 63.7° | 180.0° |
| C16 | C15 | C14 | H14 | 64.3° | 60.0° |
| C16 | C15 | C14 | H13 | 176.6° | 60.0° |
| C16 | C15 | H16 | H15 | 118.3° | 120.0° |
| C15 | C16 | H17 | H18 | 117.7° | 120.1° |
| C15 | C16 | C17 | H19 | 57.0° | 60.1° |
| C15 | C16 | C17 | H20 | 175.6° | 60.0° |
| C16 | C17 | C18 | H19 | 120.7° | 119.9° |
| C16 | C17 | C18 | H20 | 120.7° | 120.0° |
| C16 | C17 | C18 | C19 | 167.2° | 180.0° |
| C17 | C16 | C15 | H16 | 80.9° | 60.0° |
| C17 | C16 | C15 | H15 | 38.0° | 60.0° |
| C17 | C16 | H17 | H18 | 117.7° | 120.0° |
| C16 | C17 | H19 | H20 | 117.7° | 120.1° |
| C16 | C17 | C18 | H22 | 46.6° | 60.0° |
| C16 | C17 | C18 | H21 | 72.2° | 60.0° |
| C17 | C18 | C19 | H22 | 120.6° | 119.9° |
| C17 | C18 | C19 | H21 | 120.6° | 120.0° |
| C17 | C18 | C19 | N2 | 81.9° | 180.0° |
| C18 | C17 | C16 | H17 | 175.5° | 60.1° |
| C18 | C17 | C16 | H18 | 57.0° | 60.0° |
| C18 | C17 | H19 | H20 | 117.7° | 120.0° |
| C17 | C18 | H22 | H21 | 118.3° | 120.0° |
| C17 | C18 | C19 | H24 | 38.7° | 60.1° |
| C17 | C18 | C19 | H23 | 157.6° | 60.0° |
| C18 | C19 | N2 | H24 | 120.5° | 119.9° |
| C18 | C19 | N2 | H23 | 120.5° | 120.0° |
| C18 | C19 | N2 | C20 | 100.2° | 180.0° |
| C19 | C18 | C17 | H19 | 72.1° | 60.1° |
| C19 | C18 | C17 | H20 | 46.5° | 60.0° |
| C19 | C18 | H22 | H21 | 118.3° | 120.1° |
| C18 | C19 | H24 | H23 | 118.3° | 120.1° |
| C18 | C19 | N2 | H25 | 79.8° | 0.0° |
| C19 | N2 | C20 | H25 | 180.0° | 180.0° |
| C19 | N2 | C20 | O2 | 8.6° | 0.0° |
| C19 | N2 | C20 | C21 | 170.9° | 180.0° |
| N2 | C19 | C18 | H22 | 157.6° | 60.1° |
| N2 | C19 | C18 | H21 | 38.7° | 60.0° |
| N2 | C19 | H24 | H23 | 118.4° | 120.0° |
| N2 | C20 | O2 | C21 | 179.4° | 180.0° |
| N2 | C20 | C21 | O3 | 3.3° | 180.0° |
| C20 | N2 | C19 | H24 | 20.3° | 60.1° |
| C20 | N2 | C19 | H23 | 139.3° | 60.0° |
| N2 | C20 | C21 | H27 | 123.7° | 60.0° |
| N2 | C20 | C21 | H26 | 117.2° | 60.0° |
| O2 | C20 | C21 | O3 | 177.3° | 0.0° |
| O2 | C20 | C21 | H27 | 56.8° | 120.0° |
| O2 | C20 | C21 | H26 | 62.3° | 120.0° |
| O2 | C20 | N2 | H25 | 171.4° | 180.0° |
| C20 | C21 | O3 | H27 | 120.5° | 120.0° |
| C20 | C21 | O3 | H26 | 120.4° | 120.0° |
| C20 | C21 | O3 | C22 | 170.1° | 180.0° |
| C20 | C21 | H27 | H26 | 118.6° | 120.0° |
| C21 | C20 | N2 | H25 | 9.1° | 0.0° |
| C21 | O3 | C22 | C23 | 153.7° | 180.0° |
| O3 | C21 | H27 | H26 | 118.6° | 120.0° |
| C21 | O3 | C22 | H29 | 86.1° | 60.0° |
| C21 | O3 | C22 | H28 | 33.4° | 60.0° |
| O3 | C22 | C23 | H29 | 120.2° | 120.0° |
| O3 | C22 | C23 | H28 | 120.2° | 120.0° |
| O3 | C22 | C23 | O4 | 69.4° | 65.0° |
| C22 | O3 | C21 | H27 | 69.4° | 60.0° |
| C22 | O3 | C21 | H26 | 49.7° | 60.0° |
| O3 | C22 | H29 | H28 | 119.3° | 120.0° |
| O3 | C22 | C23 | H30 | 170.5° | 175.0° |
| O3 | C22 | C23 | H31 | 50.7° | 55.0° |
| C22 | C23 | O4 | H30 | 120.1° | 120.0° |
| C22 | C23 | O4 | H31 | 120.1° | 120.0° |
| C22 | C23 | O4 | C24 | 145.5° | 180.0° |
| C23 | C22 | H29 | H28 | 119.3° | 120.0° |
| C22 | C23 | H30 | H31 | 119.7° | 120.0° |
| C23 | O4 | C24 | C25 | 174.2° | 180.0° |
| O4 | C23 | C22 | H29 | 50.9° | 175.0° |
| O4 | C23 | C22 | H28 | 170.4° | 55.0° |
| O4 | C23 | H30 | H31 | 119.7° | 120.1° |
| C23 | O4 | C24 | H32 | 54.2° | 60.0° |
| C23 | O4 | C24 | H33 | 65.8° | 60.0° |
| O4 | C24 | C25 | H32 | 120.0° | 120.1° |
| O4 | C24 | C25 | H33 | 120.0° | 120.0° |
| O4 | C24 | C25 | N3 | 55.2° | 65.0° |
| C24 | O4 | C23 | H30 | 94.3° | 60.0° |
| C24 | O4 | C23 | H31 | 25.4° | 60.0° |
| O4 | C24 | H32 | H33 | 119.9° | 120.0° |
| O4 | C24 | C25 | H34 | 65.2° | 175.0° |
| O4 | C24 | C25 | H35 | 175.7° | 55.0° |
| C24 | C25 | N3 | H34 | 120.4° | 120.0° |
| C24 | C25 | N3 | H35 | 120.4° | 119.9° |
| C24 | C25 | N3 | C26 | 114.7° | 180.0° |
| C25 | C24 | H32 | H33 | 120.0° | 119.9° |
| C24 | C25 | H34 | H35 | 118.6° | 119.9° |
| C24 | C25 | N3 | H36 | 65.3° | 0.0° |
| C25 | N3 | C26 | H36 | 180.0° | 180.0° |
| C25 | N3 | C26 | O5 | 1.6° | 0.1° |
| C25 | N3 | C26 | C27 | 178.3° | 180.0° |
| N3 | C25 | C24 | H32 | 175.2° | 175.0° |
| N3 | C25 | C24 | H33 | 64.8° | 55.0° |
| N3 | C25 | H34 | H35 | 118.7° | 120.0° |
| N3 | C26 | O5 | C27 | 179.8° | 179.9° |
| N3 | C26 | C27 | C28 | 93.3° | 180.0° |
| C26 | N3 | C25 | H34 | 5.7° | 60.0° |
| C26 | N3 | C25 | H35 | 124.8° | 60.1° |
| N3 | C26 | C27 | H37 | 145.8° | 60.0° |
| N3 | C26 | C27 | H38 | 27.7° | 60.0° |
| O5 | C26 | C27 | C28 | 86.6° | 0.0° |
| O5 | C26 | C27 | H37 | 34.4° | 120.0° |
| O5 | C26 | C27 | H38 | 152.5° | 120.1° |
| O5 | C26 | N3 | H36 | 178.4° | 180.0° |
| C26 | C27 | C28 | H37 | 121.0° | 120.0° |
| C26 | C27 | C28 | H38 | 121.0° | 120.0° |
| C26 | C27 | C28 | C29 | 71.3° | 180.0° |
| C26 | C27 | C28 | C36 | 169.0° | 60.0° |
| C26 | C27 | C28 | C37 | 48.9° | 60.0° |
| C26 | C27 | H37 | H38 | 117.0° | 120.0° |
| C27 | C26 | N3 | H36 | 1.7° | 0.0° |
| C27 | C28 | C29 | C36 | 121.5° | 120.0° |
| C27 | C28 | C29 | C37 | 122.3° | 120.0° |
| C27 | C28 | C29 | C30 | 179.6° | 180.0° |
| C27 | C28 | C36 | C34 | 179.5° | 180.0° |
| C27 | C28 | C36 | C37 | 122.3° | 120.0° |
| C27 | C28 | C37 | C32 | 180.0° | 180.0° |
| C28 | C27 | H37 | H38 | 117.0° | 120.0° |
| C27 | C28 | C29 | H40 | 59.3° | 60.0° |
| C27 | C28 | C29 | H39 | 60.2° | 60.1° |
| C27 | C28 | C36 | H51 | 59.2° | 59.9° |
| C27 | C28 | C36 | H50 | 60.2° | 60.0° |
| C27 | C28 | C37 | H53 | 59.8° | 60.0° |
| C27 | C28 | C37 | H52 | 59.7° | 60.0° |
| C28 | C29 | C30 | H40 | 120.2° | 120.0° |
| C28 | C29 | C30 | H39 | 120.2° | 119.9° |
| C28 | C29 | C30 | C31 | 59.9° | 60.0° |
| C28 | C29 | C30 | C35 | 60.0° | 60.1° |
| C29 | C28 | C36 | C34 | 58.0° | 60.0° |
| C29 | C28 | C36 | C37 | 116.2° | 120.0° |
| C29 | C28 | C37 | C32 | 58.1° | 60.0° |
| C29 | C28 | C27 | H37 | 167.8° | 59.9° |
| C29 | C28 | C27 | H38 | 49.7° | 60.0° |
| C28 | C29 | H40 | H39 | 119.2° | 120.0° |
| C28 | C29 | C30 | H41 | 180.0° | 180.0° |
| C29 | C28 | C36 | H51 | 62.3° | 179.9° |
| C29 | C28 | C36 | H50 | 178.3° | 60.0° |
| C29 | C28 | C37 | H53 | 178.4° | 60.0° |
| C29 | C28 | C37 | H52 | 62.2° | 180.0° |
| C29 | C30 | C31 | C35 | 119.8° | 120.0° |
| C29 | C30 | C31 | H41 | 120.0° | 120.0° |
| C29 | C30 | C31 | C32 | 59.9° | 60.0° |
| C29 | C30 | C35 | C34 | 60.0° | 60.1° |
| C29 | C30 | C35 | H41 | 120.0° | 119.9° |
| C30 | C29 | C28 | C36 | 58.1° | 60.0° |
| C30 | C29 | C28 | C37 | 58.1° | 59.9° |
| C30 | C29 | H40 | H39 | 119.2° | 120.0° |
| C29 | C30 | C31 | H43 | 179.9° | 180.0° |
| C29 | C30 | C31 | H42 | 60.1° | 59.9° |
| C29 | C30 | C35 | H48 | 179.9° | 59.9° |
| C29 | C30 | C35 | H49 | 60.0° | 180.0° |
| C30 | C31 | C32 | H43 | 120.0° | 120.0° |
| C30 | C31 | C32 | H42 | 120.0° | 120.0° |
| C30 | C31 | C32 | C33 | 59.9° | 60.0° |
| C31 | C30 | C35 | C34 | 59.8° | 60.0° |
| C31 | C30 | C35 | H41 | 120.2° | 120.0° |
| C30 | C31 | C32 | C37 | 59.8° | 60.0° |
| C31 | C30 | C29 | H40 | 179.8° | 180.0° |
| C31 | C30 | C29 | H39 | 60.3° | 59.9° |
| C30 | C31 | H43 | H42 | 120.0° | 120.1° |
| C30 | C31 | C32 | H44 | 179.9° | 180.0° |
| C31 | C30 | C35 | H48 | 60.2° | 180.0° |
| C31 | C30 | C35 | H49 | 179.9° | 59.9° |
| C31 | C32 | C33 | C37 | 119.8° | 120.0° |
| C31 | C32 | C33 | H44 | 120.2° | 120.0° |
| C31 | C32 | C33 | C34 | 59.9° | 60.0° |
| C32 | C31 | C30 | C35 | 60.0° | 60.0° |
| C31 | C32 | C37 | H44 | 120.1° | 120.0° |
| C31 | C32 | C37 | C28 | 59.9° | 60.0° |
| C32 | C31 | C30 | H41 | 179.9° | 180.0° |
| C32 | C31 | H43 | H42 | 119.9° | 120.0° |
| C31 | C32 | C33 | H46 | 60.1° | 60.0° |
| C31 | C32 | C33 | H45 | 179.9° | 180.0° |
| C31 | C32 | C37 | H53 | 179.8° | 60.0° |
| C31 | C32 | C37 | H52 | 60.4° | 180.0° |
| C32 | C33 | C34 | H46 | 120.0° | 120.0° |
| C32 | C33 | C34 | H45 | 120.0° | 120.0° |
| C32 | C33 | C34 | C35 | 59.8° | 60.0° |
| C32 | C33 | C34 | C36 | 59.9° | 60.0° |
| C33 | C32 | C37 | H44 | 120.1° | 120.0° |
| C33 | C32 | C37 | C28 | 59.9° | 60.0° |
| C33 | C32 | C31 | H43 | 60.1° | 60.0° |
| C33 | C32 | C31 | H42 | 179.9° | 180.0° |
| C32 | C33 | H46 | H45 | 120.0° | 119.9° |
| C32 | C33 | C34 | H47 | 179.9° | 180.0° |
| C33 | C32 | C37 | H53 | 60.3° | 179.9° |
| C33 | C32 | C37 | H52 | 179.8° | 60.0° |
| C33 | C34 | C35 | C36 | 119.8° | 120.0° |
| C33 | C34 | C35 | H47 | 120.2° | 120.0° |
| C33 | C34 | C35 | C30 | 59.8° | 60.0° |
| C33 | C34 | C36 | H47 | 120.0° | 120.0° |
| C33 | C34 | C36 | C28 | 60.0° | 60.0° |
| C34 | C33 | C32 | C37 | 59.9° | 60.0° |
| C34 | C33 | C32 | H44 | 179.9° | 180.0° |
| C34 | C33 | H46 | H45 | 119.9° | 120.0° |
| C33 | C34 | C35 | H48 | 60.2° | 180.0° |
| C33 | C34 | C35 | H49 | 179.9° | 60.0° |
| C33 | C34 | C36 | H51 | 179.7° | 60.0° |
| C33 | C34 | C36 | H50 | 60.3° | 180.0° |
| C34 | C35 | C30 | H48 | 120.0° | 120.0° |
| C34 | C35 | C30 | H49 | 120.0° | 120.0° |
| C35 | C34 | C36 | H47 | 120.1° | 120.0° |
| C35 | C34 | C36 | C28 | 59.9° | 60.0° |
| C34 | C35 | C30 | H41 | 180.0° | 180.0° |
| C35 | C34 | C33 | H46 | 60.2° | 60.0° |
| C35 | C34 | C33 | H45 | 179.8° | 180.0° |
| C34 | C35 | H48 | H49 | 120.0° | 119.9° |
| C35 | C34 | C36 | H51 | 60.4° | 180.0° |
| C35 | C34 | C36 | H50 | 179.8° | 60.0° |
| C30 | C35 | C34 | C36 | 59.9° | 60.0° |
| C35 | C30 | C29 | H40 | 60.2° | 60.0° |
| C35 | C30 | C29 | H39 | 179.8° | 180.0° |
| C35 | C30 | C31 | H43 | 60.0° | 59.9° |
| C35 | C30 | C31 | H42 | 179.9° | 180.0° |
| C30 | C35 | C34 | H47 | 180.0° | 180.0° |
| C30 | C35 | H48 | H49 | 120.0° | 120.0° |
| C34 | C36 | C28 | H51 | 120.3° | 120.1° |
| C34 | C36 | C28 | H50 | 120.3° | 120.0° |
| C34 | C36 | C28 | C37 | 58.2° | 60.0° |
| C36 | C34 | C33 | H46 | 179.9° | 180.0° |
| C36 | C34 | C33 | H45 | 60.1° | 60.0° |
| C36 | C34 | C35 | H48 | 180.0° | 60.0° |
| C36 | C34 | C35 | H49 | 60.1° | 180.0° |
| C34 | C36 | H51 | H50 | 119.2° | 120.0° |
| C36 | C28 | C37 | C32 | 58.1° | 60.0° |
| C36 | C28 | C27 | H37 | 48.0° | 60.0° |
| C36 | C28 | C27 | H38 | 70.0° | 180.0° |
| C36 | C28 | C29 | H40 | 62.2° | 60.0° |
| C36 | C28 | C29 | H39 | 178.3° | 179.9° |
| C28 | C36 | C34 | H47 | 179.9° | 180.0° |
| C28 | C36 | H51 | H50 | 119.2° | 119.9° |
| C36 | C28 | C37 | H53 | 62.2° | 180.0° |
| C36 | C28 | C37 | H52 | 178.4° | 60.1° |
| C32 | C37 | C28 | H53 | 120.3° | 120.0° |
| C32 | C37 | C28 | H52 | 120.3° | 120.0° |
| C37 | C32 | C31 | H43 | 179.9° | 180.0° |
| C37 | C32 | C31 | H42 | 60.2° | 60.0° |
| C37 | C32 | C33 | H46 | 179.9° | 180.0° |
| C37 | C32 | C33 | H45 | 60.1° | 60.0° |
| C32 | C37 | H53 | H52 | 119.2° | 120.1° |
| C37 | C28 | C27 | H37 | 72.1° | 180.0° |
| C37 | C28 | C27 | H38 | 169.8° | 60.1° |
| C37 | C28 | C29 | H40 | 178.3° | 180.0° |
| C37 | C28 | C29 | H39 | 62.2° | 60.0° |
| C28 | C37 | C32 | H44 | 180.0° | 179.9° |
| C37 | C28 | C36 | H51 | 178.4° | 60.1° |
| C37 | C28 | C36 | H50 | 62.1° | 180.0° |
| C28 | C37 | H53 | H52 | 119.2° | 120.0° |
| C12 | N4 | C9 | C38 | 175.7° | 179.9° |
| C12 | N4 | C38 | C39 | 130.5° | 90.1° |
| N4 | C12 | C13 | H11 | 164.6° | 30.0° |
| N4 | C12 | C13 | H12 | 46.1° | 150.0° |
| C12 | N4 | C38 | H54 | 9.8° | 150.0° |
| C12 | N4 | C38 | H55 | 108.8° | 30.0° |
| C9 | N4 | C38 | C39 | 54.7° | 90.1° |
| C9 | N4 | C38 | H54 | 175.5° | 29.9° |
| C9 | N4 | C38 | H55 | 66.0° | 149.9° |
| N4 | C9 | C8 | H9 | 5.2° | 0.1° |
| N4 | C38 | C39 | H54 | 120.7° | 120.0° |
| N4 | C38 | C39 | H55 | 120.7° | 120.1° |
| N4 | C38 | C39 | C40 | 124.2° | 90.0° |
| N4 | C38 | C39 | C44 | 52.2° | 90.2° |
| N4 | C38 | H54 | H55 | 117.8° | 120.0° |
| C38 | C39 | C40 | C44 | 176.5° | 179.7° |
| C38 | C39 | C40 | C41 | 174.7° | 180.0° |
| C38 | C39 | C44 | C43 | 175.1° | 179.8° |
| C39 | C38 | H54 | H55 | 117.7° | 120.0° |
| C38 | C39 | C40 | H56 | 5.3° | 0.0° |
| C38 | C39 | C44 | H60 | 4.9° | 0.2° |
| C39 | C40 | C41 | H56 | 180.0° | 180.0° |
| C39 | C40 | C41 | C42 | 0.8° | 0.0° |
| C40 | C39 | C44 | C43 | 1.4° | 0.5° |
| C40 | C39 | C38 | H54 | 115.1° | 150.0° |
| C40 | C39 | C38 | H55 | 3.5° | 30.1° |
| C39 | C40 | C41 | H57 | 179.2° | 179.9° |
| C40 | C39 | C44 | H60 | 178.6° | 180.0° |
| C40 | C41 | C42 | H57 | 180.0° | 179.9° |
| C40 | C41 | C42 | C43 | 0.6° | 0.0° |
| C41 | C40 | C39 | C44 | 1.8° | 0.3° |
| C40 | C41 | C42 | H58 | 179.4° | 180.0° |
| C41 | C42 | C43 | H58 | 180.0° | 180.0° |
| C41 | C42 | C43 | C44 | 1.0° | 0.2° |
| C42 | C41 | C40 | H56 | 179.2° | 180.0° |
| C41 | C42 | C43 | H59 | 179.0° | 180.0° |
| C42 | C43 | C44 | H59 | 180.0° | 179.8° |
| C42 | C43 | C44 | C39 | 0.1° | 0.5° |
| C43 | C42 | C41 | H57 | 179.4° | 179.9° |
| C42 | C43 | C44 | H60 | 179.9° | 180.0° |
| C43 | C44 | C39 | H60 | 180.0° | 179.5° |
| C44 | C43 | C42 | H58 | 179.0° | 179.8° |
| C44 | C39 | C38 | H54 | 68.5° | 29.7° |
| C44 | C39 | C38 | H55 | 173.0° | 149.7° |
| C44 | C39 | C40 | H56 | 178.2° | 179.7° |
| C39 | C44 | C43 | H59 | 179.9° | 179.8° |
| C5 | C45 | C46 | C47 | 176.7° | 180.0° |
| C5 | C45 | C47 | C1 | 1.0° | 0.0° |
| C5 | C45 | C46 | H61 | 91.9° | 82.7° |
| C5 | C45 | C46 | H63 | 148.0° | 157.3° |
| C5 | C45 | C46 | H62 | 28.0° | 37.3° |
| C5 | C45 | C47 | H64 | 179.1° | 180.0° |
| C46 | C45 | C47 | C1 | 176.0° | 180.0° |
| C45 | C46 | H61 | H63 | 120.0° | 120.0° |
| C45 | C46 | H61 | H62 | 120.0° | 120.0° |
| C45 | C46 | H63 | H62 | 120.0° | 120.0° |
| C46 | C45 | C47 | H64 | 4.0° | 0.0° |
| C45 | C47 | C1 | H64 | 180.0° | 180.0° |
| C47 | C45 | C46 | H61 | 91.3° | 97.3° |
| C47 | C45 | C46 | H63 | 28.7° | 22.7° |
| C47 | C45 | C46 | H62 | 148.7° | 142.7° |
| C47 | C1 | C2 | H3 | 179.7° | 180.0° |
| C47 | C1 | C | H1 | 89.4° | 89.7° |
| C47 | C1 | C | H | 30.6° | 30.3° |
| C47 | C1 | C | H2 | 150.6° | 150.3° |
| H6 | C4 | H5 | H4 | 120.0° | 120.0° |
| H8 | C7 | C8 | H9 | 0.7° | 0.1° |
| H1 | C | H | H2 | 120.0° | 120.0° |
| H11 | C13 | C14 | H14 | 75.0° | 180.0° |
| H11 | C13 | C14 | H13 | 166.0° | 60.0° |
| H12 | C13 | C14 | H14 | 43.5° | 60.0° |
| H12 | C13 | C14 | H13 | 75.6° | 180.0° |
| H14 | C14 | C15 | H16 | 56.2° | NaN° |
| H14 | C14 | C15 | H15 | 175.1° | 60.0° |
| H13 | C14 | C15 | H16 | 62.9° | 60.0° |
| H13 | C14 | C15 | H15 | 56.0° | 180.0° |
| H16 | C15 | C16 | H17 | 158.4° | 180.0° |
| H16 | C15 | C16 | H18 | 39.8° | 59.9° |
| H15 | C15 | C16 | H17 | 82.7° | 60.0° |
| H15 | C15 | C16 | H18 | 158.8° | 179.9° |
| H17 | C16 | C17 | H19 | 63.7° | NaN° |
| H17 | C16 | C17 | H20 | 54.8° | 59.9° |
| H18 | C16 | C17 | H19 | 177.7° | 59.9° |
| H18 | C16 | C17 | H20 | 63.7° | 180.0° |
| H19 | C17 | C18 | H22 | 167.4° | 180.0° |
| H19 | C17 | C18 | H21 | 48.5° | 59.9° |
| H20 | C17 | C18 | H22 | 74.1° | 60.0° |
| H20 | C17 | C18 | H21 | 167.1° | 180.0° |
| H22 | C18 | C19 | H24 | 81.9° | 180.0° |
| H22 | C18 | C19 | H23 | 37.0° | 59.9° |
| H21 | C18 | C19 | H24 | 159.2° | 59.9° |
| H21 | C18 | C19 | H23 | 81.8° | 180.0° |
| H24 | C19 | N2 | H25 | 159.7° | 120.0° |
| H23 | C19 | N2 | H25 | 40.7° | 120.0° |
| H29 | C22 | C23 | H30 | 69.3° | 55.0° |
| H29 | C22 | C23 | H31 | 170.9° | 65.0° |
| H28 | C22 | C23 | H30 | 50.3° | 65.0° |
| H28 | C22 | C23 | H31 | 69.5° | 175.0° |
| H32 | C24 | C25 | H34 | 54.8° | 54.9° |
| H32 | C24 | C25 | H35 | 64.3° | 65.1° |
| H33 | C24 | C25 | H34 | 174.8° | 65.0° |
| H33 | C24 | C25 | H35 | 55.6° | 175.0° |
| H34 | C25 | N3 | H36 | 174.3° | 120.0° |
| H35 | C25 | N3 | H36 | 55.2° | 120.0° |
| H40 | C29 | C30 | H41 | 59.8° | 60.0° |
| H39 | C29 | C30 | H41 | 59.7° | 60.1° |
| H41 | C30 | C31 | H43 | 60.1° | 60.0° |
| H41 | C30 | C31 | H42 | 59.9° | 60.1° |
| H41 | C30 | C35 | H48 | 60.0° | 60.0° |
| H41 | C30 | C35 | H49 | 60.0° | 60.1° |
| H43 | C31 | C32 | H44 | 60.1° | 60.0° |
| H42 | C31 | C32 | H44 | 59.9° | 60.0° |
| H44 | C32 | C33 | H46 | 60.1° | 60.0° |
| H44 | C32 | C33 | H45 | 59.9° | 60.0° |
| H44 | C32 | C37 | H53 | 59.7° | 60.0° |
| H44 | C32 | C37 | H52 | 59.7° | 60.0° |
| H46 | C33 | C34 | H47 | 60.1° | 60.0° |
| H45 | C33 | C34 | H47 | 59.9° | 60.0° |
| H47 | C34 | C35 | H48 | 60.0° | 60.0° |
| H47 | C34 | C35 | H49 | 59.9° | 60.0° |
| H47 | C34 | C36 | H51 | 59.6° | 60.0° |
| H47 | C34 | C36 | H50 | 59.8° | 60.0° |
| H56 | C40 | C41 | H57 | 0.8° | 0.1° |
| H57 | C41 | C42 | H58 | 0.6° | 0.1° |
| H58 | C42 | C43 | H59 | 1.0° | 0.0° |
| H59 | C43 | C44 | H60 | 0.0° | 0.2° |
| H61 | C46 | H63 | H62 | 120.0° | 120.0° |
