A1AHB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.38Å | Aromatic |
| C6 | C9 | sing | 1.49Å | 1.47Å | |
| C9 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| C10 | S1 | sing | 1.76Å | 1.70Å | Aromatic |
| S1 | C11 | sing | 1.71Å | 1.73Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C14 | sing | 1.35Å | 1.34Å | |
| C14 | O1 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | sing | 1.51Å | 1.48Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.48Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C13 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | O2 | doub | 1.21Å | 1.23Å | |
| C19 | N3 | sing | 1.35Å | 1.40Å | |
| N3 | C20 | sing | 1.47Å | 1.47Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.52Å | 1.53Å | |
| C22 | C23 | sing | 1.52Å | 1.54Å | |
| C23 | N4 | sing | 1.47Å | 1.46Å | |
| C23 | C24 | sing | 1.51Å | 1.51Å | |
| C24 | O3 | doub | 1.21Å | 1.19Å | |
| C24 | O4 | sing | 1.34Å | 1.33Å | |
| O4 | C25 | sing | 1.45Å | 1.46Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C26 | C28 | sing | 1.53Å | 1.53Å | |
| C26 | C29 | sing | 1.53Å | 1.55Å | |
| C29 | C30 | sing | 1.51Å | 1.50Å | |
| C30 | C31 | doub | 1.36Å | 1.38Å | Aromatic |
| C31 | C32 | sing | 1.48Å | 1.47Å | |
| C32 | C33 | doub | 1.40Å | 1.42Å | Aromatic |
| C33 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| N5 | C34 | doub | 1.32Å | 1.35Å | Aromatic |
| C34 | C35 | sing | 1.39Å | 1.40Å | Aromatic |
| C35 | C36 | doub | 1.39Å | 1.39Å | Aromatic |
| C35 | N6 | sing | 1.40Å | 1.39Å | |
| N6 | C37 | sing | 1.47Å | 1.47Å | |
| C37 | C38 | sing | 1.53Å | 1.51Å | |
| C38 | N7 | sing | 1.47Å | 1.46Å | |
| N7 | C39 | sing | 1.47Å | 1.46Å | |
| N7 | C40 | sing | 1.47Å | 1.46Å | |
| C40 | C41 | sing | 1.53Å | 1.51Å | |
| C33 | C42 | sing | 1.51Å | 1.52Å | |
| C42 | C43 | sing | 1.53Å | 1.52Å | |
| C42 | O5 | sing | 1.43Å | 1.43Å | |
| O5 | C44 | sing | 1.43Å | 1.42Å | |
| C11 | N8 | doub | 1.29Å | 1.30Å | Aromatic |
| N1 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C36 | sing | 1.40Å | 1.39Å | Aromatic |
| N6 | C41 | sing | 1.47Å | 1.47Å | |
| C3 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N8 | sing | 1.33Å | 1.40Å | Aromatic |
| C4 | C30 | sing | 1.46Å | 1.43Å | Aromatic |
| C15 | C17 | sing | 1.53Å | 1.52Å | |
| N3 | N4 | sing | 1.37Å | 1.41Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C27 | H31 | sing | 1.09Å | 1.10Å | |
| C27 | H32 | sing | 1.09Å | 1.10Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| C28 | H34 | sing | 1.09Å | 1.10Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| C28 | H35 | sing | 1.09Å | 1.10Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C34 | H39 | sing | 1.08Å | 1.08Å | |
| C36 | H40 | sing | 1.08Å | 1.08Å | |
| C37 | H41 | sing | 1.09Å | 1.10Å | |
| C37 | H42 | sing | 1.09Å | 1.10Å | |
| C38 | H43 | sing | 1.09Å | 1.10Å | |
| C38 | H44 | sing | 1.09Å | 1.10Å | |
| C39 | H47 | sing | 1.09Å | 1.10Å | |
| C39 | H46 | sing | 1.09Å | 1.10Å | |
| C39 | H45 | sing | 1.09Å | 1.10Å | |
| C40 | H48 | sing | 1.09Å | 1.10Å | |
| C40 | H49 | sing | 1.09Å | 1.10Å | |
| C41 | H50 | sing | 1.09Å | 1.10Å | |
| C41 | H51 | sing | 1.09Å | 1.10Å | |
| C42 | H52 | sing | 1.09Å | 1.10Å | |
| C43 | H53 | sing | 1.09Å | 1.10Å | |
| C43 | H55 | sing | 1.09Å | 1.10Å | |
| C43 | H54 | sing | 1.09Å | 1.10Å | |
| C44 | H57 | sing | 1.09Å | 1.10Å | |
| C44 | H58 | sing | 1.09Å | 1.10Å | |
| C44 | H56 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| N4 | H28 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 108.8° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.7° | 109.4° |
| C1 | C2 | H5 | 109.7° | 109.5° |
| C2 | N1 | C3 | 124.0° | 125.1° |
| C2 | N1 | C31 | 127.4° | 125.1° |
| N1 | C2 | H4 | 109.6° | 109.5° |
| N1 | C2 | H5 | 109.6° | 109.5° |
| N1 | C3 | C4 | 108.3° | 107.3° |
| C3 | N1 | C31 | 108.5° | 109.8° |
| N1 | C3 | C8 | 130.2° | 133.1° |
| C3 | C4 | C5 | 119.7° | 119.9° |
| C4 | C3 | C8 | 121.5° | 119.6° |
| C3 | C4 | C30 | 106.7° | 106.4° |
| C4 | C5 | C6 | 119.0° | 119.4° |
| C5 | C4 | C30 | 133.6° | 133.8° |
| C4 | C5 | H6 | 120.5° | 120.3° |
| C5 | C6 | C7 | 119.6° | 120.2° |
| C5 | C6 | C9 | 120.8° | 119.6° |
| C6 | C5 | H6 | 120.5° | 120.3° |
| C6 | C7 | C8 | 122.7° | 120.7° |
| C7 | C6 | C9 | 119.5° | 120.3° |
| C6 | C7 | H7 | 118.7° | 119.6° |
| C7 | C8 | C3 | 117.3° | 120.2° |
| C8 | C7 | H7 | 118.6° | 119.7° |
| C7 | C8 | H8 | 121.3° | 119.9° |
| C6 | C9 | C10 | 126.2° | 123.7° |
| C6 | C9 | N8 | 118.5° | 122.2° |
| C9 | C10 | S1 | 110.0° | 107.9° |
| C10 | C9 | N8 | 115.3° | 114.1° |
| C9 | C10 | H9 | 125.0° | 126.1° |
| C10 | S1 | C11 | 90.2° | 90.4° |
| S1 | C10 | H9 | 125.0° | 126.0° |
| S1 | C11 | C12 | 121.8° | 125.1° |
| S1 | C11 | N8 | 113.9° | 110.5° |
| C11 | C12 | C13 | 110.0° | 109.0° |
| C12 | C11 | N8 | 124.2° | 124.4° |
| C11 | C12 | H11 | 109.3° | 109.5° |
| C11 | C12 | H10 | 109.3° | 109.5° |
| C12 | C13 | N2 | 111.2° | 109.3° |
| C12 | C13 | C19 | 108.5° | 110.2° |
| C13 | C12 | H11 | 109.4° | 109.6° |
| C13 | C12 | H10 | 109.3° | 109.5° |
| C12 | C13 | H12 | 107.8° | 109.3° |
| C13 | N2 | C14 | 121.8° | 120.0° |
| N2 | C13 | C19 | 112.5° | 109.4° |
| N2 | C13 | H12 | 108.8° | 109.4° |
| C13 | N2 | H13 | 119.1° | 120.0° |
| N2 | C14 | O1 | 122.0° | 119.9° |
| N2 | C14 | C15 | 115.8° | 120.0° |
| C14 | N2 | H13 | 119.1° | 120.0° |
| O1 | C14 | C15 | 122.2° | 120.0° |
| C14 | C15 | C16 | 117.8° | 117.5° |
| C14 | C15 | C17 | 121.3° | 117.5° |
| C14 | C15 | H14 | 116.0° | 115.6° |
| C15 | C16 | C17 | 61.1° | 60.0° |
| C16 | C15 | C17 | 58.5° | 60.0° |
| C16 | C15 | H14 | 115.5° | 117.5° |
| C15 | C16 | H15 | 119.8° | 117.4° |
| C15 | C16 | H16 | 119.8° | 117.5° |
| C16 | C17 | C18 | 122.0° | 117.5° |
| C16 | C17 | C15 | 60.4° | 60.0° |
| C17 | C16 | H15 | 119.8° | 117.5° |
| C17 | C16 | H16 | 119.8° | 117.6° |
| C16 | C17 | H17 | 115.1° | 117.4° |
| C18 | C17 | C15 | 120.0° | 117.5° |
| C18 | C17 | H17 | 114.5° | 115.6° |
| C17 | C18 | H20 | 109.5° | 109.5° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H19 | 109.5° | 109.4° |
| C13 | C19 | O2 | 122.1° | 120.3° |
| C13 | C19 | N3 | 117.8° | 119.3° |
| C19 | C13 | H12 | 107.9° | 109.2° |
| O2 | C19 | N3 | 120.0° | 120.4° |
| C19 | N3 | C20 | 124.2° | 121.2° |
| C19 | N3 | N4 | 118.9° | 119.6° |
| N3 | C20 | C21 | 107.1° | 108.8° |
| C20 | N3 | N4 | 116.8° | 119.2° |
| N3 | C20 | H21 | 110.1° | 109.6° |
| N3 | C20 | H22 | 110.1° | 109.6° |
| C20 | C21 | C22 | 110.7° | 111.0° |
| C21 | C20 | H21 | 110.1° | 109.6° |
| C21 | C20 | H22 | 110.1° | 109.6° |
| C20 | C21 | H23 | 109.2° | 109.2° |
| C20 | C21 | H24 | 109.2° | 109.2° |
| C21 | C22 | C23 | 112.2° | 111.5° |
| C22 | C21 | H23 | 109.1° | 109.2° |
| C22 | C21 | H24 | 109.2° | 109.2° |
| C21 | C22 | H25 | 108.8° | 109.0° |
| C21 | C22 | H26 | 108.8° | 109.0° |
| C22 | C23 | N4 | 109.6° | 109.7° |
| C22 | C23 | C24 | 108.9° | 110.3° |
| C23 | C22 | H25 | 108.8° | 109.1° |
| C23 | C22 | H26 | 108.8° | 109.1° |
| C22 | C23 | H27 | 110.1° | 109.8° |
| N4 | C23 | C24 | 106.6° | 108.9° |
| C23 | N4 | N3 | 109.2° | 110.3° |
| N4 | C23 | H27 | 111.2° | 109.2° |
| C23 | N4 | H28 | 109.6° | 111.0° |
| C23 | C24 | O3 | 123.2° | 120.5° |
| C23 | C24 | O4 | 112.6° | 118.9° |
| C24 | C23 | H27 | 110.5° | 109.0° |
| O3 | C24 | O4 | 124.1° | 120.5° |
| C24 | O4 | C25 | 115.4° | 117.6° |
| O4 | C25 | C26 | 109.7° | 109.4° |
| O4 | C25 | H30 | 109.4° | 109.5° |
| O4 | C25 | H29 | 109.4° | 109.5° |
| C25 | C26 | C27 | 109.8° | 109.5° |
| C25 | C26 | C28 | 109.2° | 109.5° |
| C25 | C26 | C29 | 112.4° | 109.6° |
| C26 | C25 | H30 | 109.4° | 109.5° |
| C26 | C25 | H29 | 109.4° | 109.5° |
| C27 | C26 | C28 | 108.8° | 109.4° |
| C27 | C26 | C29 | 108.7° | 109.5° |
| C26 | C27 | H31 | 109.5° | 109.4° |
| C26 | C27 | H32 | 109.5° | 109.5° |
| C26 | C27 | H33 | 109.5° | 109.5° |
| C28 | C26 | C29 | 108.0° | 109.4° |
| C26 | C28 | H34 | 109.5° | 109.5° |
| C26 | C28 | H36 | 109.5° | 109.5° |
| C26 | C28 | H35 | 109.5° | 109.5° |
| C26 | C29 | C30 | 118.0° | 110.0° |
| C26 | C29 | H37 | 107.3° | 109.3° |
| C26 | C29 | H38 | 107.3° | 109.4° |
| C29 | C30 | C31 | 125.4° | 126.5° |
| C29 | C30 | C4 | 127.0° | 126.7° |
| C30 | C29 | H37 | 107.3° | 109.4° |
| C30 | C29 | H38 | 107.3° | 109.4° |
| C30 | C31 | C32 | 125.1° | 125.2° |
| C30 | C31 | N1 | 108.9° | 109.6° |
| C31 | C30 | C4 | 107.6° | 106.9° |
| C31 | C32 | C33 | 123.4° | 120.5° |
| C32 | C31 | N1 | 125.7° | 125.2° |
| C31 | C32 | C36 | 118.6° | 120.5° |
| C32 | C33 | N5 | 121.2° | 120.7° |
| C32 | C33 | C42 | 122.4° | 119.6° |
| C33 | C32 | C36 | 117.9° | 118.9° |
| C33 | N5 | C34 | 120.4° | 121.9° |
| N5 | C33 | C42 | 116.4° | 119.6° |
| N5 | C34 | C35 | 121.8° | 121.0° |
| N5 | C34 | H39 | 119.1° | 119.6° |
| C34 | C35 | C36 | 118.2° | 119.1° |
| C34 | C35 | N6 | 120.2° | 120.4° |
| C35 | C34 | H39 | 119.1° | 119.5° |
| C36 | C35 | N6 | 121.5° | 120.5° |
| C35 | C36 | C32 | 120.5° | 118.3° |
| C35 | C36 | H40 | 119.8° | 120.9° |
| C35 | N6 | C37 | 121.1° | 111.0° |
| C35 | N6 | C41 | 122.3° | 111.0° |
| N6 | C37 | C38 | 114.0° | 109.4° |
| C37 | N6 | C41 | 116.1° | 110.9° |
| N6 | C37 | H41 | 108.3° | 109.4° |
| N6 | C37 | H42 | 108.3° | 109.5° |
| C37 | C38 | N7 | 111.0° | 109.4° |
| C38 | C37 | H41 | 108.3° | 109.5° |
| C38 | C37 | H42 | 108.3° | 109.5° |
| C37 | C38 | H43 | 109.1° | 109.5° |
| C37 | C38 | H44 | 109.1° | 109.5° |
| C38 | N7 | C39 | 110.7° | 111.0° |
| C38 | N7 | C40 | 107.1° | 110.9° |
| N7 | C38 | H43 | 109.1° | 109.5° |
| N7 | C38 | H44 | 109.1° | 109.5° |
| C39 | N7 | C40 | 110.3° | 111.0° |
| N7 | C39 | H47 | 109.5° | 109.4° |
| N7 | C39 | H46 | 109.5° | 109.5° |
| N7 | C39 | H45 | 109.5° | 109.4° |
| N7 | C40 | C41 | 111.5° | 109.4° |
| N7 | C40 | H48 | 109.0° | 109.5° |
| N7 | C40 | H49 | 109.0° | 109.5° |
| C40 | C41 | N6 | 114.0° | 109.3° |
| C41 | C40 | H48 | 108.9° | 109.5° |
| C41 | C40 | H49 | 108.9° | 109.5° |
| C40 | C41 | H50 | 108.4° | 109.5° |
| C40 | C41 | H51 | 108.3° | 109.5° |
| C33 | C42 | C43 | 111.9° | 109.4° |
| C33 | C42 | O5 | 107.9° | 109.5° |
| C33 | C42 | H52 | 109.1° | 109.5° |
| C43 | C42 | O5 | 108.6° | 109.5° |
| C43 | C42 | H52 | 109.0° | 109.5° |
| C42 | C43 | H53 | 109.5° | 109.5° |
| C42 | C43 | H55 | 109.4° | 109.5° |
| C42 | C43 | H54 | 109.5° | 109.5° |
| C42 | O5 | C44 | 112.3° | 114.0° |
| O5 | C42 | H52 | 110.4° | 109.5° |
| O5 | C44 | H57 | 109.5° | 109.5° |
| O5 | C44 | H58 | 109.5° | 109.5° |
| O5 | C44 | H56 | 109.5° | 109.5° |
| C11 | N8 | C9 | 110.6° | 117.0° |
| C32 | C36 | H40 | 119.8° | 120.8° |
| N6 | C41 | H50 | 108.3° | 109.5° |
| N6 | C41 | H51 | 108.4° | 109.5° |
| C3 | C8 | H8 | 121.3° | 119.9° |
| C17 | C15 | H14 | 115.3° | 117.5° |
| C15 | C17 | H17 | 114.4° | 117.5° |
| N3 | N4 | H28 | 109.5° | 111.0° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H11 | C12 | H10 | 109.5° | 109.6° |
| H15 | C16 | H16 | 109.5° | 115.6° |
| H20 | C18 | H18 | 109.5° | 109.5° |
| H20 | C18 | H19 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H21 | C20 | H22 | 109.5° | 109.6° |
| H23 | C21 | H24 | 109.5° | 109.1° |
| H25 | C22 | H26 | 109.5° | 109.0° |
| H30 | C25 | H29 | 109.5° | 109.5° |
| H31 | C27 | H32 | 109.5° | 109.4° |
| H31 | C27 | H33 | 109.5° | 109.4° |
| H32 | C27 | H33 | 109.5° | 109.5° |
| H34 | C28 | H36 | 109.5° | 109.5° |
| H34 | C28 | H35 | 109.5° | 109.5° |
| H36 | C28 | H35 | 109.5° | 109.5° |
| H37 | C29 | H38 | 109.5° | 109.3° |
| H41 | C37 | H42 | 109.5° | 109.5° |
| H43 | C38 | H44 | 109.5° | 109.5° |
| H47 | C39 | H46 | 109.5° | 109.5° |
| H47 | C39 | H45 | 109.5° | 109.5° |
| H46 | C39 | H45 | 109.5° | 109.5° |
| H48 | C40 | H49 | 109.5° | 109.5° |
| H50 | C41 | H51 | 109.4° | 109.5° |
| H53 | C43 | H55 | 109.5° | 109.4° |
| H53 | C43 | H54 | 109.4° | 109.4° |
| H55 | C43 | H54 | 109.5° | 109.4° |
| H57 | C44 | H58 | 109.4° | 109.4° |
| H57 | C44 | H56 | 109.5° | 109.5° |
| H58 | C44 | H56 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | H4 | 119.9° | 120.0° |
| C1 | C2 | N1 | H5 | 119.9° | 120.0° |
| C1 | C2 | N1 | C3 | 80.6° | 90.1° |
| C1 | C2 | N1 | C31 | 94.9° | 90.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 120.4° | 119.9° |
| C2 | N1 | C3 | C31 | 176.2° | 179.9° |
| C2 | N1 | C3 | C4 | 175.9° | 178.3° |
| C2 | N1 | C31 | C30 | 175.3° | 179.7° |
| C2 | N1 | C31 | C32 | 0.8° | 0.3° |
| C2 | N1 | C3 | C8 | 5.3° | 1.4° |
| N1 | C2 | C1 | H2 | 180.0° | 60.0° |
| N1 | C2 | C1 | H1 | 60.0° | 60.0° |
| N1 | C2 | C1 | H3 | 60.0° | 180.0° |
| N1 | C2 | H4 | H5 | 120.3° | 120.1° |
| N1 | C3 | C4 | C8 | 179.0° | 179.7° |
| N1 | C3 | C4 | C5 | 178.2° | 177.9° |
| N1 | C3 | C8 | C7 | 180.0° | 178.6° |
| C3 | N1 | C31 | C30 | 0.7° | 0.4° |
| C3 | N1 | C31 | C32 | 175.2° | 179.6° |
| N1 | C3 | C4 | C30 | 0.1° | 2.4° |
| C3 | N1 | C2 | H4 | 39.3° | 29.9° |
| C3 | N1 | C2 | H5 | 159.5° | 149.9° |
| N1 | C3 | C8 | H8 | 0.0° | 1.5° |
| C3 | C4 | C5 | C30 | 177.8° | 179.6° |
| C3 | C4 | C5 | C6 | 2.4° | 0.8° |
| C4 | C3 | C8 | C7 | 1.3° | 1.1° |
| C3 | C4 | C30 | C29 | 178.5° | 177.9° |
| C3 | C4 | C30 | C31 | 0.6° | 2.2° |
| C4 | C3 | N1 | C31 | 0.3° | 1.8° |
| C3 | C4 | C5 | H6 | 177.6° | 179.1° |
| C4 | C3 | C8 | H8 | 178.7° | 178.9° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.8° | 0.8° |
| C4 | C5 | C6 | C9 | 179.1° | 177.9° |
| C5 | C4 | C30 | C29 | 3.6° | 1.7° |
| C5 | C4 | C30 | C31 | 177.4° | 178.2° |
| C5 | C4 | C3 | C8 | 0.8° | 1.8° |
| C5 | C6 | C7 | C9 | 177.4° | 178.7° |
| C5 | C6 | C7 | C8 | 0.4° | 1.5° |
| C5 | C6 | C9 | C10 | 156.7° | 171.2° |
| C5 | C6 | C9 | N8 | 20.2° | 9.6° |
| C6 | C5 | C4 | C30 | 179.9° | 178.7° |
| C5 | C6 | C7 | H7 | 179.6° | 178.5° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C6 | C9 | C10 | 20.7° | 10.1° |
| C6 | C7 | C8 | C3 | 1.9° | 0.6° |
| C7 | C6 | C9 | N8 | 162.4° | 169.1° |
| C7 | C6 | C5 | H6 | 178.2° | 179.2° |
| C6 | C7 | C8 | H8 | 178.1° | 179.5° |
| C8 | C7 | C6 | C9 | 177.0° | 177.1° |
| C7 | C8 | C3 | H8 | 180.0° | 180.0° |
| C6 | C9 | C10 | N8 | 177.0° | 179.3° |
| C6 | C9 | C10 | S1 | 174.9° | 179.6° |
| C6 | C9 | N8 | C11 | 175.0° | 178.9° |
| C6 | C9 | C10 | H9 | 5.1° | 0.1° |
| C9 | C6 | C5 | H6 | 0.9° | 2.1° |
| C9 | C6 | C7 | H7 | 3.0° | 2.9° |
| C9 | C10 | S1 | H9 | 180.0° | 179.7° |
| C9 | C10 | S1 | C11 | 1.1° | 0.7° |
| C10 | C9 | N8 | C11 | 2.2° | 0.4° |
| C10 | S1 | C11 | C12 | 176.5° | 179.2° |
| C10 | S1 | C11 | N8 | 0.1° | 0.9° |
| S1 | C10 | C9 | N8 | 2.1° | 0.3° |
| S1 | C11 | C12 | N8 | 176.3° | 179.9° |
| S1 | C11 | C12 | C13 | 57.8° | 171.1° |
| S1 | C11 | N8 | C9 | 1.3° | 0.9° |
| C11 | S1 | C10 | H9 | 178.9° | 179.1° |
| S1 | C11 | C12 | H11 | 177.9° | 69.0° |
| S1 | C11 | C12 | H10 | 62.3° | 51.3° |
| C11 | C12 | C13 | H11 | 120.1° | 119.9° |
| C11 | C12 | C13 | H10 | 120.1° | 119.8° |
| C11 | C12 | C13 | N2 | 92.3° | 89.7° |
| C11 | C12 | C13 | C19 | 143.5° | 150.1° |
| C12 | C11 | N8 | C9 | 175.3° | 179.2° |
| C11 | C12 | H11 | H10 | 119.8° | 120.2° |
| C11 | C12 | C13 | H12 | 26.9° | 30.0° |
| C12 | C13 | N2 | C19 | 122.0° | 120.8° |
| C12 | C13 | N2 | H12 | 118.5° | 119.6° |
| C12 | C13 | N2 | C14 | 157.0° | 65.4° |
| C12 | C13 | C19 | H12 | 116.5° | 120.1° |
| C12 | C13 | C19 | O2 | 91.5° | 12.0° |
| C12 | C13 | C19 | N3 | 87.6° | 168.0° |
| C13 | C12 | C11 | N8 | 118.5° | 8.8° |
| C13 | C12 | H11 | H10 | 119.8° | 120.2° |
| C12 | C13 | N2 | H13 | 23.0° | 114.6° |
| C13 | N2 | C14 | H13 | 180.0° | 179.9° |
| C13 | N2 | C14 | O1 | 19.1° | 5.1° |
| C13 | N2 | C14 | C15 | 163.5° | 174.9° |
| N2 | C13 | C19 | H12 | 120.0° | 119.7° |
| N2 | C13 | C19 | O2 | 32.0° | 108.2° |
| N2 | C13 | C19 | N3 | 148.9° | 71.7° |
| N2 | C13 | C12 | H11 | 147.6° | 150.4° |
| N2 | C13 | C12 | H10 | 27.8° | 30.2° |
| N2 | C14 | O1 | C15 | 177.3° | 180.0° |
| N2 | C14 | C15 | C16 | 153.9° | 111.4° |
| C14 | N2 | C13 | C19 | 81.0° | 55.3° |
| N2 | C14 | C15 | C17 | 137.8° | 180.0° |
| C14 | N2 | C13 | H12 | 38.5° | 174.9° |
| N2 | C14 | C15 | H14 | 10.9° | 34.3° |
| O1 | C14 | C15 | C16 | 23.5° | 68.6° |
| O1 | C14 | C15 | C17 | 44.8° | 0.0° |
| O1 | C14 | C15 | H14 | 166.5° | 145.7° |
| O1 | C14 | N2 | H13 | 160.9° | 175.0° |
| C14 | C15 | C16 | C17 | 111.5° | 107.5° |
| C14 | C15 | C16 | H14 | 143.2° | 145.0° |
| C14 | C15 | C17 | C18 | 142.4° | 145.0° |
| C14 | C15 | C17 | H14 | 148.9° | 145.0° |
| C14 | C15 | C16 | H15 | 138.7° | 145.0° |
| C14 | C15 | C16 | H16 | 1.7° | 0.0° |
| C14 | C15 | C17 | H17 | 0.6° | 0.0° |
| C15 | C14 | N2 | H13 | 16.5° | 5.0° |
| C15 | C16 | C17 | H15 | 109.8° | 107.4° |
| C15 | C16 | C17 | H16 | 109.8° | 107.5° |
| C16 | C15 | C17 | C18 | 112.1° | 107.5° |
| C16 | C15 | C17 | H14 | 105.6° | 107.5° |
| C15 | C16 | H15 | H16 | 144.1° | 145.7° |
| C16 | C15 | C17 | H17 | 106.1° | 107.4° |
| C16 | C17 | C18 | H17 | 146.4° | 145.6° |
| C17 | C16 | H15 | H16 | 144.1° | 145.8° |
| C16 | C17 | C18 | H20 | 180.0° | 8.6° |
| C16 | C17 | C18 | H18 | 60.0° | 111.3° |
| C16 | C17 | C18 | H19 | 60.0° | 128.7° |
| C18 | C17 | C15 | H17 | 141.8° | 145.1° |
| C18 | C17 | C15 | H14 | 6.5° | 0.0° |
| C18 | C17 | C16 | H15 | 1.0° | 0.1° |
| C18 | C17 | C16 | H16 | 141.4° | 145.0° |
| C17 | C18 | H20 | H18 | 120.0° | 120.0° |
| C17 | C18 | H20 | H19 | 120.0° | 120.0° |
| C17 | C18 | H18 | H19 | 120.0° | 120.0° |
| C13 | C19 | O2 | N3 | 179.1° | 180.0° |
| C13 | C19 | N3 | C20 | 174.5° | 178.4° |
| C13 | C19 | N3 | N4 | 4.4° | 2.0° |
| C19 | C13 | C12 | H11 | 23.4° | 30.2° |
| C19 | C13 | C12 | H10 | 96.5° | 90.1° |
| C19 | C13 | N2 | H13 | 99.0° | 124.6° |
| O2 | C19 | N3 | C20 | 4.7° | 1.5° |
| O2 | C19 | N3 | N4 | 176.5° | 178.0° |
| O2 | C19 | C13 | H12 | 152.0° | 132.1° |
| C19 | N3 | C20 | N4 | 178.9° | 179.5° |
| C19 | N3 | C20 | C21 | 118.9° | 147.6° |
| C19 | N3 | N4 | C23 | 115.5° | 152.1° |
| N3 | C19 | C13 | H12 | 28.9° | 47.9° |
| C19 | N3 | C20 | H21 | 0.7° | 27.8° |
| C19 | N3 | C20 | H22 | 121.4° | 92.5° |
| C19 | N3 | N4 | H28 | 4.5° | 28.7° |
| N3 | C20 | C21 | H21 | 119.6° | 119.8° |
| N3 | C20 | C21 | H22 | 119.6° | 119.9° |
| N3 | C20 | C21 | C22 | 51.5° | 56.4° |
| C20 | N3 | N4 | C23 | 63.5° | 27.5° |
| N3 | C20 | H21 | H22 | 121.1° | 120.4° |
| N3 | C20 | C21 | H23 | 68.7° | 176.8° |
| N3 | C20 | C21 | H24 | 171.6° | 64.0° |
| C20 | N3 | N4 | H28 | 176.6° | 150.9° |
| C20 | C21 | C22 | H23 | 120.2° | 120.4° |
| C20 | C21 | C22 | H24 | 120.2° | 120.4° |
| C20 | C21 | C22 | C23 | 52.1° | 19.8° |
| C21 | C20 | N3 | N4 | 60.0° | 32.9° |
| C21 | C20 | H21 | H22 | 121.1° | 120.3° |
| C20 | C21 | H23 | H24 | 119.5° | 119.2° |
| C20 | C21 | C22 | H25 | 172.5° | 100.8° |
| C20 | C21 | C22 | H26 | 68.3° | 140.3° |
| C21 | C22 | C23 | H25 | 120.4° | 120.5° |
| C21 | C22 | C23 | H26 | 120.4° | 120.5° |
| C21 | C22 | C23 | N4 | 53.8° | 39.2° |
| C21 | C22 | C23 | C24 | 170.0° | 159.1° |
| C22 | C21 | C20 | H21 | 171.1° | 176.2° |
| C22 | C21 | C20 | H22 | 68.2° | 63.5° |
| C22 | C21 | H23 | H24 | 119.4° | 119.2° |
| C21 | C22 | H25 | H26 | 118.7° | 118.9° |
| C21 | C22 | C23 | H27 | 68.7° | 80.8° |
| C22 | C23 | N4 | C24 | 117.7° | 120.7° |
| C22 | C23 | N4 | H27 | 121.9° | 120.3° |
| C22 | C23 | C24 | H27 | 121.0° | 120.6° |
| C22 | C23 | C24 | O3 | 108.5° | 1.1° |
| C22 | C23 | C24 | O4 | 67.0° | 178.9° |
| C22 | C23 | N4 | N3 | 56.4° | 65.8° |
| C23 | C22 | C21 | H23 | 68.1° | 140.2° |
| C23 | C22 | C21 | H24 | 172.3° | 100.6° |
| C23 | C22 | H25 | H26 | 118.7° | 119.1° |
| C22 | C23 | N4 | H28 | 176.4° | 170.7° |
| N4 | C23 | C24 | H27 | 120.9° | 119.1° |
| N4 | C23 | C24 | O3 | 9.7° | 121.4° |
| N4 | C23 | C24 | O4 | 174.9° | 58.5° |
| C23 | N4 | N3 | H28 | 119.9° | 123.4° |
| N4 | C23 | C22 | H25 | 174.2° | 159.7° |
| N4 | C23 | C22 | H26 | 66.6° | 81.3° |
| C23 | C24 | O3 | O4 | 174.9° | 180.0° |
| C23 | C24 | O4 | C25 | 169.5° | 180.0° |
| C24 | C23 | N4 | N3 | 174.2° | 173.4° |
| C24 | C23 | C22 | H25 | 69.5° | 80.4° |
| C24 | C23 | C22 | H26 | 49.7° | 38.6° |
| C24 | C23 | N4 | H28 | 65.9° | 50.0° |
| O3 | C24 | O4 | C25 | 5.9° | 0.0° |
| O3 | C24 | C23 | H27 | 130.5° | 119.5° |
| C24 | O4 | C25 | C26 | 167.0° | 172.8° |
| O4 | C24 | C23 | H27 | 54.0° | 60.5° |
| C24 | O4 | C25 | H30 | 47.0° | 67.2° |
| C24 | O4 | C25 | H29 | 73.0° | 52.8° |
| O4 | C25 | C26 | H30 | 120.0° | 120.0° |
| O4 | C25 | C26 | H29 | 120.0° | 120.0° |
| O4 | C25 | C26 | C27 | 170.7° | 129.1° |
| O4 | C25 | C26 | C28 | 51.6° | 9.1° |
| O4 | C25 | C26 | C29 | 68.2° | 110.8° |
| O4 | C25 | H30 | H29 | 119.9° | 120.0° |
| C25 | C26 | C27 | C28 | 119.4° | 120.0° |
| C25 | C26 | C27 | C29 | 123.2° | 120.1° |
| C25 | C26 | C28 | C29 | 122.4° | 120.1° |
| C25 | C26 | C29 | C30 | 56.4° | 162.1° |
| C26 | C25 | H30 | H29 | 119.9° | 120.0° |
| C25 | C26 | C27 | H31 | 180.0° | 66.2° |
| C25 | C26 | C27 | H32 | 60.0° | 173.9° |
| C25 | C26 | C27 | H33 | 60.0° | 53.8° |
| C25 | C26 | C28 | H34 | 180.0° | 60.0° |
| C25 | C26 | C28 | H36 | 60.0° | 180.0° |
| C25 | C26 | C28 | H35 | 60.0° | 60.0° |
| C25 | C26 | C29 | H37 | 64.8° | 77.8° |
| C25 | C26 | C29 | H38 | 177.6° | 41.9° |
| C27 | C26 | C28 | C29 | 117.8° | 119.9° |
| C27 | C26 | C29 | C30 | 65.3° | 77.8° |
| C27 | C26 | C25 | H30 | 50.7° | 110.9° |
| C27 | C26 | C25 | H29 | 69.2° | 9.1° |
| C26 | C27 | H31 | H32 | 120.0° | 120.0° |
| C26 | C27 | H31 | H33 | 120.0° | 120.0° |
| C26 | C27 | H32 | H33 | 120.0° | 120.1° |
| C27 | C26 | C28 | H34 | 60.3° | 60.0° |
| C27 | C26 | C28 | H36 | 179.7° | 60.0° |
| C27 | C26 | C28 | H35 | 59.7° | 180.0° |
| C27 | C26 | C29 | H37 | 173.5° | 42.3° |
| C27 | C26 | C29 | H38 | 55.9° | 162.0° |
| C28 | C26 | C29 | C30 | 176.8° | 42.1° |
| C28 | C26 | C25 | H30 | 68.4° | 129.1° |
| C28 | C26 | C25 | H29 | 171.6° | 110.8° |
| C28 | C26 | C27 | H31 | 60.6° | 173.9° |
| C28 | C26 | C27 | H32 | 59.4° | 53.9° |
| C28 | C26 | C27 | H33 | 179.4° | 66.2° |
| C26 | C28 | H34 | H36 | 120.0° | 120.0° |
| C26 | C28 | H34 | H35 | 120.0° | 120.0° |
| C26 | C28 | H36 | H35 | 120.0° | 120.0° |
| C28 | C26 | C29 | H37 | 55.6° | 162.2° |
| C28 | C26 | C29 | H38 | 61.9° | 78.1° |
| C26 | C29 | C30 | H37 | 121.2° | 120.1° |
| C26 | C29 | C30 | H38 | 121.2° | 120.2° |
| C26 | C29 | C30 | C31 | 95.5° | 95.8° |
| C26 | C29 | C30 | C4 | 85.6° | 84.1° |
| C29 | C26 | C25 | H30 | 171.8° | 9.2° |
| C29 | C26 | C25 | H29 | 51.8° | 129.2° |
| C29 | C26 | C27 | H31 | 56.7° | 54.0° |
| C29 | C26 | C27 | H32 | 176.8° | 66.0° |
| C29 | C26 | C27 | H33 | 63.3° | 173.9° |
| C29 | C26 | C28 | H34 | 57.5° | 180.0° |
| C29 | C26 | C28 | H36 | 62.5° | 59.9° |
| C29 | C26 | C28 | H35 | 177.5° | 60.1° |
| C26 | C29 | H37 | H38 | 116.1° | 119.7° |
| C29 | C30 | C31 | C4 | 179.1° | 179.9° |
| C29 | C30 | C31 | C32 | 3.7° | 1.0° |
| C29 | C30 | C31 | N1 | 178.3° | 178.9° |
| C30 | C29 | H37 | H38 | 116.1° | 119.8° |
| C30 | C31 | C32 | N1 | 173.7° | 180.0° |
| C30 | C31 | C32 | C33 | 118.5° | 84.3° |
| C30 | C31 | C32 | C36 | 59.9° | 96.0° |
| C31 | C30 | C29 | H37 | 143.3° | 24.3° |
| C31 | C30 | C29 | H38 | 25.8° | 144.0° |
| C31 | C32 | C33 | C36 | 178.4° | 179.7° |
| C31 | C32 | C33 | N5 | 179.6° | 179.9° |
| C31 | C32 | C36 | C35 | 178.7° | 179.9° |
| C31 | C32 | C33 | C42 | 1.0° | 0.0° |
| C32 | C31 | C30 | C4 | 175.4° | 178.9° |
| C31 | C32 | C36 | H40 | 1.3° | 0.0° |
| C32 | C33 | N5 | C42 | 179.5° | 179.9° |
| C32 | C33 | N5 | C34 | 2.3° | 0.1° |
| C33 | C32 | C36 | C35 | 0.3° | 0.2° |
| C32 | C33 | C42 | C43 | 129.7° | 105.0° |
| C32 | C33 | C42 | O5 | 110.9° | 135.0° |
| C33 | C32 | C31 | N1 | 67.9° | 95.6° |
| C33 | C32 | C36 | H40 | 179.8° | 179.7° |
| C32 | C33 | C42 | H52 | 9.0° | 15.0° |
| C33 | N5 | C34 | C35 | 1.0° | 0.3° |
| N5 | C33 | C42 | C43 | 49.8° | 75.1° |
| N5 | C33 | C42 | O5 | 69.6° | 44.9° |
| N5 | C33 | C32 | C36 | 2.0° | 0.2° |
| C33 | N5 | C34 | H39 | 179.0° | 180.0° |
| N5 | C33 | C42 | H52 | 170.5° | 164.9° |
| N5 | C34 | C35 | H39 | 180.0° | 179.7° |
| N5 | C34 | C35 | C36 | 0.7° | 0.3° |
| N5 | C34 | C35 | N6 | 179.4° | 179.8° |
| C34 | N5 | C33 | C42 | 177.1° | 180.0° |
| C34 | C35 | C36 | N6 | 178.7° | 180.0° |
| C34 | C35 | N6 | C37 | 168.5° | 0.0° |
| C34 | C35 | C36 | C32 | 1.0° | 0.0° |
| C34 | C35 | N6 | C41 | 18.9° | 123.8° |
| C34 | C35 | C36 | H40 | 179.0° | 179.9° |
| C36 | C35 | N6 | C37 | 12.8° | 180.0° |
| C35 | C36 | C32 | H40 | 180.0° | 179.9° |
| C36 | C35 | N6 | C41 | 159.8° | 56.1° |
| C36 | C35 | C34 | H39 | 179.3° | 180.0° |
| C35 | N6 | C37 | C41 | 173.0° | 123.8° |
| C35 | N6 | C37 | C38 | 151.9° | 176.8° |
| C35 | N6 | C41 | C40 | 152.2° | 176.8° |
| N6 | C35 | C36 | C32 | 179.8° | 179.9° |
| N6 | C35 | C34 | H39 | 0.6° | 0.1° |
| N6 | C35 | C36 | H40 | 0.2° | 0.1° |
| C35 | N6 | C37 | H41 | 87.5° | 56.8° |
| C35 | N6 | C37 | H42 | 31.2° | 63.2° |
| C35 | N6 | C41 | H50 | 87.1° | 63.2° |
| C35 | N6 | C41 | H51 | 31.6° | 56.8° |
| N6 | C37 | C38 | H41 | 120.7° | 119.9° |
| N6 | C37 | C38 | H42 | 120.7° | 120.0° |
| N6 | C37 | C38 | N7 | 50.2° | 58.4° |
| C37 | N6 | C41 | C40 | 34.8° | 59.3° |
| N6 | C37 | H41 | H42 | 117.9° | 120.0° |
| N6 | C37 | C38 | H43 | 170.5° | 178.4° |
| N6 | C37 | C38 | H44 | 70.0° | 61.6° |
| C37 | N6 | C41 | H50 | 85.8° | 60.6° |
| C37 | N6 | C41 | H51 | 155.5° | 179.3° |
| C37 | C38 | N7 | H43 | 120.2° | 120.0° |
| C37 | C38 | N7 | H44 | 120.2° | 120.0° |
| C37 | C38 | N7 | C39 | 175.5° | 176.8° |
| C37 | C38 | N7 | C40 | 64.2° | 59.3° |
| C38 | C37 | N6 | C41 | 35.1° | 59.3° |
| C38 | C37 | H41 | H42 | 117.9° | 120.1° |
| C37 | C38 | H43 | H44 | 119.3° | 120.0° |
| C38 | N7 | C39 | C40 | 118.3° | 123.8° |
| C38 | N7 | C40 | C41 | 64.2° | 59.3° |
| N7 | C38 | C37 | H41 | 70.4° | 178.3° |
| N7 | C38 | C37 | H42 | 170.9° | 61.6° |
| N7 | C38 | H43 | H44 | 119.3° | 120.1° |
| C38 | N7 | C39 | H47 | 180.0° | 60.0° |
| C38 | N7 | C39 | H46 | 60.0° | 180.0° |
| C38 | N7 | C39 | H45 | 60.0° | 60.0° |
| C38 | N7 | C40 | H48 | 175.5° | 60.7° |
| C38 | N7 | C40 | H49 | 56.1° | 179.3° |
| C39 | N7 | C40 | C41 | 175.3° | 176.8° |
| C39 | N7 | C38 | H43 | 55.3° | 56.8° |
| C39 | N7 | C38 | H44 | 64.3° | 63.2° |
| N7 | C39 | H47 | H46 | 120.0° | 120.0° |
| N7 | C39 | H47 | H45 | 120.0° | 119.9° |
| N7 | C39 | H46 | H45 | 120.0° | 120.0° |
| C39 | N7 | C40 | H48 | 55.0° | 63.2° |
| C39 | N7 | C40 | H49 | 64.4° | 56.8° |
| N7 | C40 | C41 | H48 | 120.3° | 120.0° |
| N7 | C40 | C41 | H49 | 120.3° | 120.0° |
| N7 | C40 | C41 | N6 | 49.9° | 58.3° |
| C40 | N7 | C38 | H43 | 175.6° | 179.3° |
| C40 | N7 | C38 | H44 | 56.0° | 60.7° |
| C40 | N7 | C39 | H47 | 61.7° | 63.9° |
| C40 | N7 | C39 | H46 | 178.3° | 56.2° |
| C40 | N7 | C39 | H45 | 58.4° | 176.2° |
| N7 | C40 | H48 | H49 | 119.1° | 120.1° |
| N7 | C40 | C41 | H50 | 70.8° | 61.6° |
| N7 | C40 | C41 | H51 | 170.6° | 178.4° |
| C40 | C41 | N6 | H50 | 120.7° | 119.9° |
| C40 | C41 | N6 | H51 | 120.7° | 120.0° |
| C41 | C40 | H48 | H49 | 119.1° | 120.0° |
| C40 | C41 | H50 | H51 | 117.9° | 120.1° |
| C33 | C42 | C43 | O5 | 119.0° | 120.0° |
| C33 | C42 | C43 | H52 | 120.8° | 120.0° |
| C33 | C42 | O5 | H52 | 119.1° | 120.0° |
| C33 | C42 | O5 | C44 | 159.3° | 150.1° |
| C42 | C33 | C32 | C36 | 177.5° | 179.7° |
| C33 | C42 | C43 | H53 | 180.0° | 60.0° |
| C33 | C42 | C43 | H55 | 60.0° | 60.0° |
| C33 | C42 | C43 | H54 | 60.0° | 180.0° |
| C43 | C42 | O5 | H52 | 119.4° | 120.0° |
| C43 | C42 | O5 | C44 | 79.2° | 90.0° |
| C42 | C43 | H53 | H55 | 120.0° | 120.0° |
| C42 | C43 | H53 | H54 | 120.0° | 120.0° |
| C42 | C43 | H55 | H54 | 120.0° | 120.0° |
| O5 | C42 | C43 | H53 | 61.0° | 60.0° |
| O5 | C42 | C43 | H55 | 59.0° | 180.0° |
| O5 | C42 | C43 | H54 | 179.0° | 60.0° |
| C42 | O5 | C44 | H57 | 180.0° | 60.0° |
| C42 | O5 | C44 | H58 | 60.0° | 60.0° |
| C42 | O5 | C44 | H56 | 60.0° | 180.0° |
| C44 | O5 | C42 | H52 | 40.2° | 30.0° |
| O5 | C44 | H57 | H58 | 120.0° | 120.0° |
| O5 | C44 | H57 | H56 | 120.0° | 120.1° |
| O5 | C44 | H58 | H56 | 120.0° | 120.0° |
| N8 | C11 | C12 | H11 | 1.5° | 111.1° |
| N8 | C11 | C12 | H10 | 121.4° | 128.6° |
| N1 | C31 | C32 | C36 | 113.8° | 84.1° |
| C31 | N1 | C3 | C8 | 178.5° | 178.5° |
| N1 | C31 | C30 | C4 | 0.8° | 1.1° |
| C31 | N1 | C2 | H4 | 145.2° | 150.0° |
| C31 | N1 | C2 | H5 | 25.0° | 30.0° |
| C41 | N6 | C37 | H41 | 85.6° | 179.3° |
| C41 | N6 | C37 | H42 | 155.8° | 60.7° |
| N6 | C41 | C40 | H48 | 170.2° | 61.6° |
| N6 | C41 | C40 | H49 | 70.4° | 178.4° |
| N6 | C41 | H50 | H51 | 117.9° | 120.1° |
| C8 | C3 | C4 | C30 | 179.1° | 177.9° |
| C3 | C8 | C7 | H7 | 178.1° | 179.4° |
| N8 | C9 | C10 | H9 | 177.9° | 179.4° |
| C4 | C30 | C29 | H37 | 35.6° | 155.8° |
| C4 | C30 | C29 | H38 | 153.1° | 36.1° |
| C30 | C4 | C5 | H6 | 0.1° | 1.3° |
| C15 | C17 | C18 | H20 | 108.2° | 60.0° |
| C15 | C17 | C18 | H18 | 11.8° | 180.0° |
| C15 | C17 | C18 | H19 | 131.8° | 60.0° |
| N4 | N3 | C20 | H21 | 179.6° | 152.6° |
| N4 | N3 | C20 | H22 | 59.7° | 87.0° |
| N3 | N4 | C23 | H27 | 65.4° | 54.5° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 60.1° | 60.0° |
| H2 | C1 | C2 | H5 | 60.1° | 179.9° |
| H1 | C1 | C2 | H4 | 59.9° | 179.9° |
| H1 | C1 | C2 | H5 | 179.8° | 60.0° |
| H3 | C1 | C2 | H4 | 179.9° | 60.0° |
| H3 | C1 | C2 | H5 | 59.9° | 60.0° |
| H11 | C12 | C13 | H12 | 93.2° | 89.9° |
| H10 | C12 | C13 | H12 | 146.9° | 149.8° |
| H12 | C13 | N2 | H13 | 141.5° | 5.0° |
| H14 | C15 | C16 | H15 | 4.5° | 0.0° |
| H14 | C15 | C16 | H16 | 145.0° | 145.0° |
| H14 | C15 | C17 | H17 | 148.3° | 145.0° |
| H15 | C16 | C17 | H17 | 145.3° | 145.1° |
| H16 | C16 | C17 | H17 | 4.9° | 0.0° |
| H17 | C17 | C18 | H20 | 33.6° | 154.3° |
| H17 | C17 | C18 | H18 | 153.6° | 34.3° |
| H17 | C17 | C18 | H19 | 86.4° | 85.7° |
| H20 | C18 | H18 | H19 | 120.0° | 120.0° |
| H21 | C20 | C21 | H23 | 50.9° | 63.4° |
| H21 | C20 | C21 | H24 | 68.7° | 55.7° |
| H22 | C20 | C21 | H23 | 171.7° | 56.9° |
| H22 | C20 | C21 | H24 | 52.0° | 176.1° |
| H23 | C21 | C22 | H25 | 52.3° | 19.7° |
| H23 | C21 | C22 | H26 | 171.5° | 99.2° |
| H24 | C21 | C22 | H25 | 67.3° | 138.9° |
| H24 | C21 | C22 | H26 | 51.9° | 19.9° |
| H25 | C22 | C23 | H27 | 51.7° | 39.7° |
| H26 | C22 | C23 | H27 | 170.9° | 158.7° |
| H27 | C23 | N4 | H28 | 54.5° | 68.9° |
| H31 | C27 | H32 | H33 | 120.0° | 120.0° |
| H34 | C28 | H36 | H35 | 120.0° | 120.0° |
| H41 | C37 | C38 | H43 | 49.8° | 61.7° |
| H41 | C37 | C38 | H44 | 169.3° | 58.4° |
| H42 | C37 | C38 | H43 | 68.9° | 58.4° |
| H42 | C37 | C38 | H44 | 50.7° | 178.4° |
| H47 | C39 | H46 | H45 | 120.0° | 120.0° |
| H48 | C40 | C41 | H50 | 49.5° | 178.5° |
| H48 | C40 | C41 | H51 | 69.1° | 58.4° |
| H49 | C40 | C41 | H50 | 168.9° | 58.4° |
| H49 | C40 | C41 | H51 | 50.3° | 61.6° |
| H52 | C42 | C43 | H53 | 59.2° | 180.0° |
| H52 | C42 | C43 | H55 | 179.2° | 60.0° |
| H52 | C42 | C43 | H54 | 60.8° | 60.0° |
| H53 | C43 | H55 | H54 | 120.0° | 119.9° |
| H57 | C44 | H58 | H56 | 120.0° | 120.0° |
| H7 | C7 | C8 | H8 | 1.9° | 0.5° |
