PRD_002399
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.48Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | S1 | sing | 1.81Å | 1.82Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| S1 | H5 | sing | 1.35Å | 1.30Å | |
| N2 | C4 | sing | 1.46Å | 1.47Å | |
| N2 | C8 | sing | 1.46Å | 1.48Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | H6 | sing | 1.10Å | 1.10Å | |
| C5 | O2 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.54Å | 1.52Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.54Å | 1.52Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| O3 | C11 | doub | 1.21Å | 1.24Å | |
| C11 | C9 | sing | 1.51Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.55Å | |
| C10 | C12 | sing | 1.51Å | 1.53Å | |
| C9 | N3 | sing | 1.48Å | 1.46Å | |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.53Å | |
| C18 | N4 | sing | 1.47Å | 1.48Å | |
| C17 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| N4 | H23 | sing | 1.01Å | 1.00Å | |
| N4 | H24 | sing | 1.01Å | 1.00Å | |
| N5 | C19 | sing | 1.47Å | 1.46Å | |
| N5 | C23 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C19 | C21 | sing | 1.54Å | 1.54Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | O4 | doub | 1.21Å | 1.23Å | |
| C21 | C22 | sing | 1.54Å | 1.52Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C22 | O5 | sing | 1.43Å | 1.42Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| O5 | H31 | sing | 0.97Å | 0.95Å | |
| N6 | C24 | sing | 1.48Å | 1.46Å | |
| N6 | H32 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.52Å | |
| C24 | C26 | sing | 1.53Å | 1.52Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | O6 | doub | 1.21Å | 1.24Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.51Å | 1.53Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C28 | O7 | doub | 1.21Å | 1.26Å | |
| C28 | O8 | sing | 1.34Å | 1.26Å | |
| O8 | H38 | sing | 0.97Å | 0.95Å | |
| N7 | C29 | sing | 1.47Å | 1.47Å | |
| N7 | C32 | sing | 1.47Å | 1.48Å | |
| C29 | C30 | sing | 1.54Å | 1.53Å | |
| C29 | C33 | sing | 1.49Å | 1.53Å | |
| C29 | H39 | sing | 1.10Å | 1.10Å | |
| C30 | C31 | sing | 1.54Å | 1.52Å | |
| C30 | H40 | sing | 1.09Å | 1.10Å | |
| C30 | H41 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C31 | H42 | sing | 1.09Å | 1.10Å | |
| C31 | H43 | sing | 1.09Å | 1.10Å | |
| C32 | H44 | sing | 1.09Å | 1.10Å | |
| C32 | H45 | sing | 1.09Å | 1.10Å | |
| C33 | O9 | doub | 1.21Å | 1.23Å | |
| N8 | C34 | sing | 1.48Å | 1.46Å | |
| N8 | H46 | sing | 0.97Å | 1.00Å | |
| C34 | C35 | sing | 1.51Å | 1.53Å | |
| C34 | C36 | sing | 1.53Å | 1.54Å | |
| C34 | H47 | sing | 1.09Å | 1.10Å | |
| C35 | O10 | doub | 1.21Å | 1.23Å | |
| C36 | C37 | sing | 1.53Å | 1.52Å | |
| C36 | H48 | sing | 1.09Å | 1.10Å | |
| C36 | H49 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.53Å | 1.52Å | |
| C37 | H50 | sing | 1.09Å | 1.10Å | |
| C37 | H51 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.53Å | 1.51Å | |
| C38 | H52 | sing | 1.09Å | 1.10Å | |
| C38 | H53 | sing | 1.09Å | 1.10Å | |
| C39 | N9 | sing | 1.47Å | 1.48Å | |
| C39 | H54 | sing | 1.09Å | 1.10Å | |
| C39 | H55 | sing | 1.09Å | 1.10Å | |
| N9 | H56 | sing | 1.01Å | 1.00Å | |
| N9 | H57 | sing | 1.01Å | 1.00Å | |
| N10 | C40 | sing | 1.48Å | 1.46Å | |
| N10 | H58 | sing | 0.97Å | 1.00Å | |
| C40 | C41 | sing | 1.51Å | 1.54Å | |
| C40 | C42 | sing | 1.53Å | 1.54Å | |
| C40 | H59 | sing | 1.09Å | 1.10Å | |
| C41 | O11 | doub | 1.21Å | 1.24Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C42 | H60 | sing | 1.09Å | 1.10Å | |
| C42 | H61 | sing | 1.09Å | 1.10Å | |
| C43 | C44 | sing | 1.53Å | 1.51Å | |
| C43 | H62 | sing | 1.09Å | 1.10Å | |
| C43 | H63 | sing | 1.09Å | 1.10Å | |
| C44 | C45 | sing | 1.53Å | 1.52Å | |
| C44 | H64 | sing | 1.09Å | 1.10Å | |
| C44 | H65 | sing | 1.09Å | 1.10Å | |
| C45 | H66 | sing | 1.09Å | 1.10Å | |
| C45 | H67 | sing | 1.09Å | 1.10Å | |
| C45 | H68 | sing | 1.09Å | 1.10Å | |
| N1 | C41 | sing | 1.37Å | 1.35Å | |
| C2 | N2 | sing | 1.35Å | 1.36Å | |
| C5 | N3 | sing | 1.37Å | 1.35Å | |
| C11 | N5 | sing | 1.35Å | 1.35Å | |
| C20 | N6 | sing | 1.36Å | 1.34Å | |
| C25 | N7 | sing | 1.35Å | 1.35Å | |
| C33 | N8 | sing | 1.35Å | 1.34Å | |
| C35 | N10 | sing | 1.36Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 119.8° | 122.4° |
| N1 | C1 | C2 | 108.1° | 109.1° |
| N1 | C1 | C3 | 113.5° | 109.5° |
| N1 | C1 | H2 | 108.0° | 109.5° |
| C1 | N1 | C41 | 120.5° | 115.3° |
| H1 | N1 | C41 | 119.8° | 122.4° |
| C2 | C1 | C3 | 112.6° | 109.5° |
| C2 | C1 | H2 | 107.2° | 109.6° |
| C1 | C2 | O1 | 120.1° | 120.2° |
| C1 | C2 | N2 | 119.3° | 119.6° |
| C3 | C1 | H2 | 107.1° | 109.6° |
| C1 | C3 | S1 | 113.6° | 109.5° |
| C1 | C3 | H3 | 108.4° | 109.5° |
| C1 | C3 | H4 | 108.4° | 109.5° |
| O1 | C2 | N2 | 120.5° | 120.2° |
| S1 | C3 | H3 | 108.4° | 109.5° |
| S1 | C3 | H4 | 108.4° | 109.4° |
| C3 | S1 | H5 | 102.0° | 103.0° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| C4 | N2 | C8 | 111.8° | 109.2° |
| N2 | C4 | C5 | 114.4° | 110.0° |
| N2 | C4 | C6 | 102.5° | 108.2° |
| N2 | C4 | H6 | 111.4° | 109.5° |
| C4 | N2 | C2 | 122.4° | 124.9° |
| N2 | C8 | C7 | 103.5° | 107.7° |
| N2 | C8 | H11 | 111.0° | 109.8° |
| N2 | C8 | H12 | 110.9° | 109.9° |
| C8 | N2 | C2 | 125.8° | 125.9° |
| C5 | C4 | C6 | 106.9° | 110.5° |
| C5 | C4 | H6 | 110.6° | 108.6° |
| C4 | C5 | O2 | 119.9° | 120.5° |
| C4 | C5 | N3 | 114.7° | 119.1° |
| C6 | C4 | H6 | 110.4° | 110.1° |
| C4 | C6 | C7 | 102.5° | 106.4° |
| C4 | C6 | H7 | 111.2° | 110.1° |
| C4 | C6 | H8 | 111.2° | 110.1° |
| O2 | C5 | N3 | 125.2° | 120.4° |
| C7 | C6 | H7 | 111.2° | 110.1° |
| C7 | C6 | H8 | 111.2° | 110.1° |
| C6 | C7 | C8 | 103.8° | 105.0° |
| C6 | C7 | H9 | 110.9° | 110.4° |
| C6 | C7 | H10 | 110.9° | 110.4° |
| H7 | C6 | H8 | 109.5° | 110.0° |
| C8 | C7 | H9 | 110.9° | 110.3° |
| C8 | C7 | H10 | 110.9° | 110.4° |
| C7 | C8 | H11 | 111.0° | 109.8° |
| C7 | C8 | H12 | 111.0° | 109.9° |
| H9 | C7 | H10 | 109.5° | 110.3° |
| H11 | C8 | H12 | 109.4° | 109.8° |
| O3 | C11 | C9 | 121.3° | 119.8° |
| O3 | C11 | N5 | 120.7° | 119.7° |
| C11 | C9 | C10 | 109.8° | 109.1° |
| C11 | C9 | N3 | 108.9° | 110.5° |
| C11 | C9 | H14 | 108.5° | 109.4° |
| C9 | C11 | N5 | 118.0° | 120.5° |
| C9 | C10 | C12 | 110.5° | 109.5° |
| C10 | C9 | N3 | 111.9° | 109.3° |
| C10 | C9 | H14 | 108.3° | 109.3° |
| C9 | C10 | H15 | 109.2° | 109.5° |
| C9 | C10 | H16 | 109.2° | 109.5° |
| C10 | C12 | C13 | 119.3° | 120.0° |
| C10 | C12 | C17 | 121.5° | 120.0° |
| C12 | C10 | H15 | 109.2° | 109.5° |
| C12 | C10 | H16 | 109.2° | 109.4° |
| C9 | N3 | H13 | 117.8° | 122.5° |
| N3 | C9 | H14 | 109.5° | 109.3° |
| C9 | N3 | C5 | 124.5° | 115.0° |
| C13 | C12 | C17 | 119.3° | 120.0° |
| C12 | C13 | C14 | 121.2° | 120.0° |
| C12 | C13 | H17 | 119.4° | 120.0° |
| C12 | C17 | C18 | 120.8° | 120.0° |
| C12 | C17 | C16 | 118.8° | 120.0° |
| C13 | C14 | C15 | 119.3° | 120.0° |
| C14 | C13 | H17 | 119.4° | 120.0° |
| C13 | C14 | H18 | 120.4° | 120.0° |
| C17 | C18 | N4 | 113.5° | 109.5° |
| C18 | C17 | C16 | 120.4° | 120.0° |
| C17 | C18 | H21 | 108.5° | 109.5° |
| C17 | C18 | H22 | 108.5° | 109.4° |
| N4 | C18 | H21 | 108.5° | 109.5° |
| N4 | C18 | H22 | 108.5° | 109.5° |
| C18 | N4 | H23 | 109.5° | 111.0° |
| C18 | N4 | H24 | 109.5° | 111.0° |
| C17 | C16 | C15 | 121.7° | 120.0° |
| C17 | C16 | H20 | 119.2° | 120.0° |
| C14 | C15 | C16 | 119.7° | 120.0° |
| C15 | C14 | H18 | 120.3° | 120.0° |
| C14 | C15 | H19 | 120.2° | 120.0° |
| C16 | C15 | H19 | 120.1° | 120.0° |
| C15 | C16 | H20 | 119.1° | 120.0° |
| H13 | N3 | C5 | 117.8° | 122.5° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| H21 | C18 | H22 | 109.5° | 109.5° |
| H23 | N4 | H24 | 109.4° | 111.0° |
| C19 | N5 | C23 | 112.6° | 108.6° |
| N5 | C19 | C20 | 114.5° | 110.2° |
| N5 | C19 | C21 | 102.7° | 107.3° |
| N5 | C19 | H25 | 110.0° | 110.5° |
| C19 | N5 | C11 | 121.6° | 126.2° |
| N5 | C23 | C22 | 100.9° | 107.8° |
| N5 | C23 | H29 | 111.6° | 109.8° |
| N5 | C23 | H30 | 111.5° | 109.8° |
| C23 | N5 | C11 | 125.7° | 125.2° |
| C20 | C19 | C21 | 111.4° | 109.2° |
| C20 | C19 | H25 | 109.1° | 109.1° |
| C19 | C20 | O4 | 119.6° | 119.8° |
| C19 | C20 | N6 | 118.0° | 120.3° |
| C21 | C19 | H25 | 108.9° | 110.6° |
| C19 | C21 | C22 | 103.3° | 105.3° |
| C19 | C21 | H26 | 111.0° | 110.3° |
| C19 | C21 | H27 | 111.0° | 110.3° |
| O4 | C20 | N6 | 122.5° | 119.9° |
| C22 | C21 | H26 | 111.0° | 110.3° |
| C22 | C21 | H27 | 111.0° | 110.2° |
| C21 | C22 | C23 | 103.0° | 106.3° |
| C21 | C22 | O5 | 111.0° | 110.1° |
| C21 | C22 | H28 | 110.7° | 110.1° |
| H26 | C21 | H27 | 109.4° | 110.4° |
| C23 | C22 | O5 | 108.4° | 110.1° |
| C23 | C22 | H28 | 111.0° | 110.1° |
| C22 | C23 | H29 | 111.6° | 109.8° |
| C22 | C23 | H30 | 111.6° | 109.8° |
| O5 | C22 | H28 | 112.3° | 110.1° |
| C22 | O5 | H31 | 109.5° | 114.0° |
| H29 | C23 | H30 | 109.5° | 109.8° |
| C24 | N6 | H32 | 119.8° | 122.2° |
| N6 | C24 | C25 | 109.4° | 109.7° |
| N6 | C24 | C26 | 111.7° | 109.5° |
| N6 | C24 | H33 | 109.2° | 109.4° |
| C24 | N6 | C20 | 120.4° | 115.5° |
| H32 | N6 | C20 | 119.8° | 122.3° |
| C25 | C24 | C26 | 109.7° | 109.4° |
| C25 | C24 | H33 | 108.4° | 109.4° |
| C24 | C25 | O6 | 119.3° | 120.3° |
| C24 | C25 | N7 | 118.2° | 119.4° |
| C26 | C24 | H33 | 108.4° | 109.4° |
| C24 | C26 | C27 | 112.2° | 109.5° |
| C24 | C26 | H34 | 108.8° | 109.5° |
| C24 | C26 | H35 | 108.8° | 109.5° |
| O6 | C25 | N7 | 122.4° | 120.3° |
| C27 | C26 | H34 | 108.8° | 109.4° |
| C27 | C26 | H35 | 108.8° | 109.4° |
| C26 | C27 | C28 | 113.7° | 109.5° |
| C26 | C27 | H36 | 108.4° | 109.5° |
| C26 | C27 | H37 | 108.4° | 109.5° |
| H34 | C26 | H35 | 109.5° | 109.5° |
| C28 | C27 | H36 | 108.4° | 109.5° |
| C28 | C27 | H37 | 108.4° | 109.4° |
| C27 | C28 | O7 | 118.5° | 120.0° |
| C27 | C28 | O8 | 118.0° | 120.0° |
| H36 | C27 | H37 | 109.5° | 109.4° |
| O7 | C28 | O8 | 123.5° | 120.0° |
| C28 | O8 | H38 | 109.5° | 117.0° |
| C29 | N7 | C32 | 112.2° | 108.8° |
| N7 | C29 | C30 | 103.3° | 107.5° |
| N7 | C29 | C33 | 114.7° | 111.2° |
| N7 | C29 | H39 | 110.1° | 108.4° |
| C29 | N7 | C25 | 121.4° | 126.4° |
| N7 | C32 | C31 | 104.5° | 108.2° |
| N7 | C32 | H44 | 110.7° | 109.7° |
| N7 | C32 | H45 | 110.7° | 109.7° |
| C32 | N7 | C25 | 126.4° | 124.9° |
| C30 | C29 | C33 | 110.1° | 111.0° |
| C30 | C29 | H39 | 109.2° | 108.6° |
| C29 | C30 | C31 | 105.0° | 105.4° |
| C29 | C30 | H40 | 110.6° | 110.3° |
| C29 | C30 | H41 | 110.6° | 110.3° |
| C33 | C29 | H39 | 109.2° | 110.1° |
| C29 | C33 | O9 | 119.7° | 117.5° |
| C29 | C33 | N8 | 116.3° | 125.0° |
| C31 | C30 | H40 | 110.6° | 110.2° |
| C31 | C30 | H41 | 110.6° | 110.2° |
| C30 | C31 | C32 | 105.2° | 106.2° |
| C30 | C31 | H42 | 110.5° | 110.1° |
| C30 | C31 | H43 | 110.5° | 110.1° |
| H40 | C30 | H41 | 109.5° | 110.3° |
| C32 | C31 | H42 | 110.5° | 110.1° |
| C32 | C31 | H43 | 110.5° | 110.1° |
| C31 | C32 | H44 | 110.7° | 109.7° |
| C31 | C32 | H45 | 110.7° | 109.7° |
| H42 | C31 | H43 | 109.5° | 110.2° |
| H44 | C32 | H45 | 109.5° | 109.7° |
| O9 | C33 | N8 | 124.0° | 117.5° |
| C34 | N8 | H46 | 118.2° | 121.6° |
| N8 | C34 | C35 | 110.6° | 109.4° |
| N8 | C34 | C36 | 111.5° | 109.4° |
| N8 | C34 | H47 | 109.2° | 109.5° |
| C34 | N8 | C33 | 123.6° | 116.8° |
| H46 | N8 | C33 | 118.2° | 121.5° |
| C35 | C34 | C36 | 109.1° | 109.4° |
| C35 | C34 | H47 | 108.2° | 109.5° |
| C34 | C35 | O10 | 119.5° | 120.7° |
| C34 | C35 | N10 | 118.1° | 118.7° |
| C36 | C34 | H47 | 108.2° | 109.5° |
| C34 | C36 | C37 | 115.3° | 109.4° |
| C34 | C36 | H48 | 108.0° | 109.4° |
| C34 | C36 | H49 | 108.0° | 109.5° |
| O10 | C35 | N10 | 122.4° | 120.6° |
| C37 | C36 | H48 | 108.0° | 109.5° |
| C37 | C36 | H49 | 108.0° | 109.5° |
| C36 | C37 | C38 | 113.9° | 109.5° |
| C36 | C37 | H50 | 108.3° | 109.5° |
| C36 | C37 | H51 | 108.4° | 109.5° |
| H48 | C36 | H49 | 109.5° | 109.5° |
| C38 | C37 | H50 | 108.3° | 109.5° |
| C38 | C37 | H51 | 108.3° | 109.4° |
| C37 | C38 | C39 | 113.9° | 109.5° |
| C37 | C38 | H52 | 108.3° | 109.5° |
| C37 | C38 | H53 | 108.4° | 109.5° |
| H50 | C37 | H51 | 109.5° | 109.4° |
| C39 | C38 | H52 | 108.4° | 109.5° |
| C39 | C38 | H53 | 108.4° | 109.4° |
| C38 | C39 | N9 | 111.9° | 109.5° |
| C38 | C39 | H54 | 108.9° | 109.5° |
| C38 | C39 | H55 | 108.8° | 109.4° |
| H52 | C38 | H53 | 109.5° | 109.5° |
| N9 | C39 | H54 | 108.9° | 109.5° |
| N9 | C39 | H55 | 108.9° | 109.5° |
| C39 | N9 | H56 | 109.5° | 111.0° |
| C39 | N9 | H57 | 109.5° | 111.0° |
| H54 | C39 | H55 | 109.5° | 109.5° |
| H56 | N9 | H57 | 109.4° | 111.0° |
| C40 | N10 | H58 | 119.7° | 121.8° |
| N10 | C40 | C41 | 109.8° | 109.3° |
| N10 | C40 | C42 | 110.8° | 109.5° |
| N10 | C40 | H59 | 108.3° | 109.5° |
| C40 | N10 | C35 | 120.7° | 116.6° |
| H58 | N10 | C35 | 119.7° | 121.7° |
| C41 | C40 | C42 | 112.9° | 109.3° |
| C41 | C40 | H59 | 107.4° | 109.6° |
| C40 | C41 | O11 | 121.0° | 120.5° |
| C40 | C41 | N1 | 116.7° | 118.9° |
| C42 | C40 | H59 | 107.4° | 109.6° |
| C40 | C42 | C43 | 115.7° | 109.5° |
| C40 | C42 | H60 | 107.9° | 109.5° |
| C40 | C42 | H61 | 107.9° | 109.5° |
| O11 | C41 | N1 | 122.4° | 120.6° |
| C43 | C42 | H60 | 107.9° | 109.5° |
| C43 | C42 | H61 | 107.9° | 109.4° |
| C42 | C43 | C44 | 116.6° | 109.5° |
| C42 | C43 | H62 | 107.6° | 109.5° |
| C42 | C43 | H63 | 107.7° | 109.5° |
| H60 | C42 | H61 | 109.5° | 109.5° |
| C44 | C43 | H62 | 107.7° | 109.5° |
| C44 | C43 | H63 | 107.7° | 109.4° |
| C43 | C44 | C45 | 113.7° | 109.5° |
| C43 | C44 | H64 | 108.4° | 109.5° |
| C43 | C44 | H65 | 108.4° | 109.4° |
| H62 | C43 | H63 | 109.5° | 109.5° |
| C45 | C44 | H64 | 108.4° | 109.5° |
| C45 | C44 | H65 | 108.4° | 109.5° |
| C44 | C45 | H66 | 109.5° | 109.5° |
| C44 | C45 | H67 | 109.5° | 109.4° |
| C44 | C45 | H68 | 109.5° | 109.5° |
| H64 | C44 | H65 | 109.5° | 109.5° |
| H66 | C45 | H67 | 109.5° | 109.5° |
| H66 | C45 | H68 | 109.5° | 109.5° |
| H67 | C45 | H68 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C41 | 180.0° | 179.6° |
| N1 | C1 | C2 | C3 | 126.2° | 119.9° |
| N1 | C1 | C2 | H2 | 116.2° | 119.9° |
| N1 | C1 | C3 | H2 | 119.1° | 120.2° |
| N1 | C1 | C2 | O1 | 55.7° | 1.2° |
| N1 | C1 | C3 | S1 | 123.9° | 67.4° |
| N1 | C1 | C3 | H3 | 115.5° | 52.6° |
| N1 | C1 | C3 | H4 | 3.3° | 172.7° |
| C1 | N1 | C41 | C40 | 177.1° | 178.9° |
| C1 | N1 | C41 | O11 | 3.0° | 0.8° |
| N1 | C1 | C2 | N2 | 120.1° | 178.8° |
| H1 | N1 | C1 | C2 | 122.9° | 69.4° |
| H1 | N1 | C1 | C3 | 2.8° | 50.5° |
| H1 | N1 | C1 | H2 | 121.4° | 170.7° |
| H1 | N1 | C41 | C40 | 2.9° | 1.4° |
| H1 | N1 | C41 | O11 | 176.9° | 178.9° |
| C2 | C1 | C3 | H2 | 117.6° | 120.2° |
| C1 | C2 | O1 | N2 | 175.8° | 180.0° |
| C2 | C1 | C3 | S1 | 112.9° | 52.3° |
| C2 | C1 | C3 | H3 | 7.8° | 172.3° |
| C2 | C1 | C3 | H4 | 126.5° | 67.7° |
| C1 | C2 | N2 | C4 | 175.5° | 179.4° |
| C1 | C2 | N2 | C8 | 5.3° | 0.4° |
| C2 | C1 | N1 | C41 | 57.1° | 111.0° |
| C3 | C1 | C2 | O1 | 70.5° | 118.7° |
| C1 | C3 | S1 | H3 | 120.6° | 120.0° |
| C1 | C3 | S1 | H4 | 120.6° | 120.0° |
| C1 | C3 | H3 | H4 | 118.1° | 120.0° |
| C1 | C3 | S1 | H5 | 180.0° | 180.0° |
| C3 | C1 | N1 | C41 | 177.2° | 129.1° |
| C3 | C1 | C2 | N2 | 113.6° | 61.3° |
| H2 | C1 | C2 | O1 | 171.9° | 121.1° |
| H2 | C1 | C3 | S1 | 4.7° | 172.5° |
| H2 | C1 | C3 | H3 | 125.4° | 67.5° |
| H2 | C1 | C3 | H4 | 115.9° | 52.5° |
| H2 | C1 | N1 | C41 | 58.6° | 8.9° |
| H2 | C1 | C2 | N2 | 3.9° | 58.9° |
| O1 | C2 | N2 | C4 | 8.7° | 0.5° |
| O1 | C2 | N2 | C8 | 170.5° | 179.7° |
| S1 | C3 | H3 | H4 | 118.1° | 120.0° |
| H3 | C3 | S1 | H5 | 59.3° | 60.0° |
| H4 | C3 | S1 | H5 | 59.4° | 60.0° |
| C4 | N2 | C8 | C2 | 179.3° | 179.8° |
| N2 | C4 | C5 | C6 | 112.8° | 119.3° |
| N2 | C4 | C5 | H6 | 126.9° | 119.8° |
| N2 | C4 | C6 | H6 | 118.8° | 119.6° |
| N2 | C4 | C5 | O2 | 175.0° | 52.7° |
| N2 | C4 | C6 | C7 | 34.9° | 1.1° |
| N2 | C4 | C6 | H7 | 153.8° | 118.1° |
| N2 | C4 | C6 | H8 | 83.9° | 120.4° |
| C4 | N2 | C8 | C7 | 6.9° | 18.6° |
| C4 | N2 | C8 | H11 | 112.1° | 138.1° |
| C4 | N2 | C8 | H12 | 126.0° | 101.1° |
| N2 | C4 | C5 | N3 | 10.3° | 127.2° |
| C8 | N2 | C4 | C5 | 97.7° | 109.9° |
| C8 | N2 | C4 | C6 | 17.7° | 10.8° |
| C8 | N2 | C4 | H6 | 135.8° | 130.8° |
| N2 | C8 | C7 | C6 | 29.0° | 18.6° |
| N2 | C8 | C7 | H11 | 119.1° | 119.5° |
| N2 | C8 | C7 | H12 | 119.0° | 119.6° |
| N2 | C8 | C7 | H9 | 90.1° | 137.6° |
| N2 | C8 | C7 | H10 | 148.1° | 100.3° |
| N2 | C8 | H11 | H12 | 122.8° | 120.9° |
| C5 | C4 | C6 | H6 | 120.5° | 120.0° |
| C4 | C5 | O2 | N3 | 174.2° | 180.0° |
| C5 | C4 | C6 | C7 | 85.8° | 121.6° |
| C5 | C4 | C6 | H7 | 33.1° | 2.4° |
| C5 | C4 | C6 | H8 | 155.4° | 119.1° |
| C4 | C5 | N3 | C9 | 173.0° | 169.0° |
| C4 | C5 | N3 | H13 | 7.0° | 11.0° |
| C5 | C4 | N2 | C2 | 81.6° | 69.9° |
| C6 | C4 | C5 | O2 | 72.2° | 66.6° |
| C4 | C6 | C7 | H7 | 118.9° | 119.3° |
| C4 | C6 | C7 | H8 | 118.9° | 119.3° |
| C4 | C6 | H7 | H8 | 123.3° | 121.5° |
| C4 | C6 | C7 | C8 | 40.0° | 11.8° |
| C4 | C6 | C7 | H9 | 79.1° | 130.7° |
| C4 | C6 | C7 | H10 | 159.0° | 107.1° |
| C6 | C4 | N2 | C2 | 162.9° | 169.3° |
| C6 | C4 | C5 | N3 | 102.6° | 113.4° |
| H6 | C4 | C5 | O2 | 48.1° | 172.5° |
| H6 | C4 | C6 | C7 | 153.8° | 118.4° |
| H6 | C4 | C6 | H7 | 87.4° | 122.4° |
| H6 | C4 | C6 | H8 | 34.9° | 0.9° |
| H6 | C4 | N2 | C2 | 44.8° | 49.4° |
| H6 | C4 | C5 | N3 | 137.1° | 7.5° |
| O2 | C5 | N3 | C9 | 12.6° | 11.1° |
| O2 | C5 | N3 | H13 | 167.4° | 169.0° |
| C7 | C6 | H7 | H8 | 123.2° | 121.5° |
| C6 | C7 | C8 | H9 | 119.1° | 118.9° |
| C6 | C7 | C8 | H10 | 119.1° | 118.9° |
| C6 | C7 | H9 | H10 | 122.6° | 122.2° |
| C6 | C7 | C8 | H11 | 90.1° | 138.2° |
| C6 | C7 | C8 | H12 | 148.0° | 101.0° |
| H7 | C6 | C7 | C8 | 158.8° | 107.4° |
| H7 | C6 | C7 | H9 | 39.7° | 11.5° |
| H7 | C6 | C7 | H10 | 82.1° | 133.6° |
| H8 | C6 | C7 | C8 | 78.9° | 131.1° |
| H8 | C6 | C7 | H9 | 162.0° | 110.0° |
| H8 | C6 | C7 | H10 | 40.2° | 12.2° |
| C8 | C7 | H9 | H10 | 122.6° | 122.2° |
| C7 | C8 | H11 | H12 | 122.8° | 120.9° |
| C7 | C8 | N2 | C2 | 172.4° | 161.6° |
| H9 | C7 | C8 | H11 | 150.8° | 102.9° |
| H9 | C7 | C8 | H12 | 28.9° | 17.9° |
| H10 | C7 | C8 | H11 | 29.0° | 19.2° |
| H10 | C7 | C8 | H12 | 92.9° | 140.0° |
| H11 | C8 | N2 | C2 | 68.5° | 42.1° |
| H12 | C8 | N2 | C2 | 53.4° | 78.8° |
| O3 | C11 | C9 | N5 | 178.6° | 179.9° |
| O3 | C11 | C9 | C10 | 47.9° | 98.0° |
| O3 | C11 | C9 | N3 | 74.9° | 22.1° |
| O3 | C11 | C9 | H14 | 166.0° | 142.5° |
| O3 | C11 | N5 | C19 | 4.9° | 0.9° |
| O3 | C11 | N5 | C23 | 175.9° | 179.6° |
| C11 | C9 | C10 | N3 | 121.0° | 120.9° |
| C11 | C9 | C10 | H14 | 118.3° | 119.5° |
| C11 | C9 | C10 | C12 | 179.8° | 56.9° |
| C11 | C9 | N3 | H14 | 118.4° | 120.4° |
| C11 | C9 | N3 | H13 | 96.6° | 38.1° |
| C11 | C9 | C10 | H15 | 60.1° | 176.9° |
| C11 | C9 | C10 | H16 | 59.6° | 63.1° |
| C9 | C11 | N5 | C19 | 176.5° | 179.0° |
| C9 | C11 | N5 | C23 | 2.7° | 0.5° |
| C11 | C9 | N3 | C5 | 83.5° | 142.0° |
| C9 | C10 | C12 | H15 | 120.1° | 120.0° |
| C9 | C10 | C12 | H16 | 120.1° | 120.0° |
| C10 | C9 | N3 | H14 | 120.0° | 119.6° |
| C9 | C10 | C12 | C13 | 97.1° | 93.9° |
| C9 | C10 | C12 | C17 | 82.2° | 85.8° |
| C10 | C9 | N3 | H13 | 25.0° | 158.1° |
| C9 | C10 | H15 | H16 | 119.5° | 120.1° |
| C10 | C9 | N3 | C5 | 155.0° | 21.9° |
| C10 | C9 | C11 | N5 | 130.7° | 82.1° |
| C12 | C10 | C9 | N3 | 59.2° | 177.8° |
| C10 | C12 | C13 | C17 | 179.3° | 179.8° |
| C10 | C12 | C13 | C14 | 179.6° | 180.0° |
| C10 | C12 | C17 | C18 | 1.1° | 0.0° |
| C10 | C12 | C17 | C16 | 179.4° | 179.8° |
| C12 | C10 | C9 | H14 | 61.5° | 62.7° |
| C12 | C10 | H15 | H16 | 119.6° | 120.0° |
| C10 | C12 | C13 | H17 | 0.4° | 0.0° |
| C9 | N3 | H13 | C5 | 180.0° | 180.0° |
| N3 | C9 | C10 | H15 | 60.9° | 62.3° |
| N3 | C9 | C10 | H16 | 179.4° | 57.8° |
| N3 | C9 | C11 | N5 | 106.5° | 157.8° |
| C12 | C13 | C14 | H17 | 180.0° | 179.9° |
| C13 | C12 | C17 | C18 | 179.6° | 179.7° |
| C13 | C12 | C17 | C16 | 0.0° | 0.5° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C10 | H15 | 23.1° | 146.1° |
| C13 | C12 | C10 | H16 | 142.8° | 26.1° |
| C12 | C13 | C14 | H18 | 179.8° | 179.9° |
| C17 | C12 | C13 | C14 | 0.2° | 0.2° |
| C12 | C17 | C18 | C16 | 179.5° | 179.8° |
| C12 | C17 | C18 | N4 | 146.2° | 75.2° |
| C12 | C17 | C16 | C15 | 0.2° | 0.4° |
| C17 | C12 | C10 | H15 | 157.6° | 34.2° |
| C17 | C12 | C10 | H16 | 37.9° | 154.1° |
| C17 | C12 | C13 | H17 | 179.7° | 179.7° |
| C12 | C17 | C16 | H20 | 179.8° | 179.7° |
| C12 | C17 | C18 | H21 | 93.2° | 164.8° |
| C12 | C17 | C18 | H22 | 25.6° | 44.8° |
| C13 | C14 | C15 | H18 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C13 | C14 | C15 | H19 | 180.0° | 179.9° |
| C17 | C18 | N4 | H21 | 120.6° | 120.0° |
| C17 | C18 | N4 | H22 | 120.6° | 120.0° |
| C18 | C17 | C16 | C15 | 179.3° | 179.8° |
| C18 | C17 | C16 | H20 | 0.6° | 0.1° |
| C17 | C18 | H21 | H22 | 118.2° | 120.0° |
| C17 | C18 | N4 | H23 | 180.0° | 56.1° |
| C17 | C18 | N4 | H24 | 60.0° | 180.0° |
| N4 | C18 | C17 | C16 | 34.3° | 104.6° |
| N4 | C18 | H21 | H22 | 118.2° | 120.0° |
| C18 | N4 | H23 | H24 | 120.0° | 123.9° |
| C17 | C16 | C15 | C14 | 0.2° | 0.2° |
| C17 | C16 | C15 | H20 | 180.0° | 179.8° |
| C17 | C16 | C15 | H19 | 179.8° | 179.9° |
| C16 | C17 | C18 | H21 | 86.3° | 15.4° |
| C16 | C17 | C18 | H22 | 154.9° | 135.4° |
| C14 | C15 | C16 | H19 | 180.0° | 180.0° |
| C15 | C14 | C13 | H17 | 179.8° | 180.0° |
| C14 | C15 | C16 | H20 | 179.8° | 180.0° |
| C16 | C15 | C14 | H18 | 179.9° | 180.0° |
| H13 | N3 | C9 | H14 | 145.0° | 82.3° |
| H14 | C9 | C10 | H15 | 178.4° | 57.3° |
| H14 | C9 | C10 | H16 | 58.7° | 177.4° |
| H14 | C9 | N3 | C5 | 35.0° | 97.6° |
| H14 | C9 | C11 | N5 | 12.6° | 37.4° |
| H17 | C13 | C14 | H18 | 0.2° | 0.1° |
| H18 | C14 | C15 | H19 | 0.1° | 0.0° |
| H19 | C15 | C16 | H20 | 0.2° | 0.0° |
| H21 | C18 | N4 | H23 | 59.4° | 63.9° |
| H21 | C18 | N4 | H24 | 179.4° | 60.0° |
| H22 | C18 | N4 | H23 | 59.4° | 176.0° |
| H22 | C18 | N4 | H24 | 60.6° | 60.1° |
| C19 | N5 | C23 | C11 | 179.3° | 179.5° |
| N5 | C19 | C20 | C21 | 116.0° | 117.6° |
| N5 | C19 | C20 | H25 | 123.7° | 121.4° |
| N5 | C19 | C21 | H25 | 116.6° | 120.6° |
| N5 | C19 | C20 | O4 | 144.0° | 63.4° |
| N5 | C19 | C21 | C22 | 25.3° | 18.7° |
| N5 | C19 | C21 | H26 | 93.7° | 137.7° |
| N5 | C19 | C21 | H27 | 144.3° | 100.1° |
| C19 | N5 | C23 | C22 | 24.1° | 17.9° |
| C19 | N5 | C23 | H29 | 142.7° | 137.5° |
| C19 | N5 | C23 | H30 | 94.5° | 101.7° |
| N5 | C19 | C20 | N6 | 36.7° | 116.6° |
| C23 | N5 | C19 | C20 | 121.7° | 95.8° |
| C23 | N5 | C19 | C21 | 0.8° | 23.0° |
| C23 | N5 | C19 | H25 | 115.0° | 143.6° |
| N5 | C23 | C22 | C21 | 38.9° | 5.7° |
| N5 | C23 | C22 | H29 | 118.6° | 119.6° |
| N5 | C23 | C22 | H30 | 118.6° | 119.6° |
| N5 | C23 | C22 | O5 | 78.8° | 113.6° |
| N5 | C23 | C22 | H28 | 157.4° | 124.9° |
| N5 | C23 | H29 | H30 | 124.0° | 120.8° |
| C20 | C19 | C21 | H25 | 120.4° | 120.0° |
| C19 | C20 | O4 | N6 | 179.3° | 179.9° |
| C20 | C19 | C21 | C22 | 148.3° | 100.7° |
| C20 | C19 | C21 | H26 | 29.3° | 18.2° |
| C20 | C19 | C21 | H27 | 92.7° | 140.4° |
| C19 | C20 | N6 | C24 | 175.4° | 172.8° |
| C19 | C20 | N6 | H32 | 4.6° | 7.2° |
| C20 | C19 | N5 | C11 | 59.0° | 84.6° |
| C21 | C19 | C20 | O4 | 100.0° | 54.2° |
| C19 | C21 | C22 | H26 | 119.0° | 118.9° |
| C19 | C21 | C22 | H27 | 119.0° | 118.9° |
| C19 | C21 | H26 | H27 | 122.9° | 122.1° |
| C19 | C21 | C22 | C23 | 40.7° | 7.8° |
| C19 | C21 | C22 | O5 | 75.2° | 127.1° |
| C19 | C21 | C22 | H28 | 159.3° | 111.4° |
| C21 | C19 | N5 | C11 | 179.8° | 156.6° |
| C21 | C19 | C20 | N6 | 79.3° | 125.8° |
| H25 | C19 | C20 | O4 | 20.3° | 175.2° |
| H25 | C19 | C21 | C22 | 91.3° | 139.3° |
| H25 | C19 | C21 | H26 | 149.7° | 101.8° |
| H25 | C19 | C21 | H27 | 27.7° | 20.4° |
| H25 | C19 | N5 | C11 | 64.3° | 36.0° |
| H25 | C19 | C20 | N6 | 160.4° | 4.9° |
| O4 | C20 | N6 | C24 | 3.8° | 7.3° |
| O4 | C20 | N6 | H32 | 176.1° | 172.7° |
| C22 | C21 | H26 | H27 | 122.9° | 122.1° |
| C21 | C22 | C23 | O5 | 117.7° | 119.2° |
| C21 | C22 | C23 | H28 | 118.5° | 119.2° |
| C21 | C22 | O5 | H28 | 124.6° | 121.6° |
| C21 | C22 | C23 | H29 | 157.5° | 125.2° |
| C21 | C22 | C23 | H30 | 79.7° | 113.9° |
| C21 | C22 | O5 | H31 | 180.0° | 180.0° |
| H26 | C21 | C22 | C23 | 78.4° | 126.7° |
| H26 | C21 | C22 | O5 | 165.8° | 114.0° |
| H26 | C21 | C22 | H28 | 40.3° | 7.6° |
| H27 | C21 | C22 | C23 | 159.7° | 111.1° |
| H27 | C21 | C22 | O5 | 43.8° | 8.2° |
| H27 | C21 | C22 | H28 | 81.7° | 129.7° |
| C23 | C22 | O5 | H28 | 123.0° | 121.5° |
| C22 | C23 | H29 | H30 | 124.0° | 120.9° |
| C23 | C22 | O5 | H31 | 67.6° | 63.1° |
| C22 | C23 | N5 | C11 | 155.2° | 161.6° |
| O5 | C22 | C23 | H29 | 39.8° | 6.0° |
| O5 | C22 | C23 | H30 | 162.6° | 126.8° |
| H28 | C22 | C23 | H29 | 84.0° | 115.5° |
| H28 | C22 | C23 | H30 | 38.8° | 5.3° |
| H28 | C22 | O5 | H31 | 55.4° | 58.4° |
| H29 | C23 | N5 | C11 | 36.6° | 42.1° |
| H30 | C23 | N5 | C11 | 86.2° | 78.7° |
| C24 | N6 | H32 | C20 | 180.0° | 180.0° |
| N6 | C24 | C25 | C26 | 122.8° | 120.1° |
| N6 | C24 | C25 | H33 | 119.0° | 120.0° |
| N6 | C24 | C26 | H33 | 120.4° | 119.9° |
| N6 | C24 | C25 | O6 | 50.2° | 32.5° |
| N6 | C24 | C26 | C27 | 66.2° | 177.0° |
| N6 | C24 | C26 | H34 | 54.2° | 63.0° |
| N6 | C24 | C26 | H35 | 173.4° | 57.0° |
| N6 | C24 | C25 | N7 | 127.6° | 147.5° |
| H32 | N6 | C24 | C25 | 111.8° | 50.1° |
| H32 | N6 | C24 | C26 | 9.8° | 170.2° |
| H32 | N6 | C24 | H33 | 129.8° | 69.9° |
| C25 | C24 | C26 | H33 | 118.2° | 119.9° |
| C24 | C25 | O6 | N7 | 177.7° | 180.0° |
| C25 | C24 | C26 | C27 | 172.4° | 56.8° |
| C25 | C24 | C26 | H34 | 67.2° | 176.8° |
| C25 | C24 | C26 | H35 | 52.0° | 63.2° |
| C24 | C25 | N7 | C29 | 177.9° | 174.1° |
| C24 | C25 | N7 | C32 | 3.5° | 6.4° |
| C25 | C24 | N6 | C20 | 68.2° | 129.9° |
| C26 | C24 | C25 | O6 | 72.5° | 87.6° |
| C24 | C26 | C27 | H34 | 120.4° | 120.0° |
| C24 | C26 | C27 | H35 | 120.4° | 120.0° |
| C24 | C26 | H34 | H35 | 118.7° | 120.1° |
| C24 | C26 | C27 | C28 | 70.7° | 175.4° |
| C24 | C26 | C27 | H36 | 49.9° | 55.4° |
| C24 | C26 | C27 | H37 | 168.7° | 64.6° |
| C26 | C24 | N6 | C20 | 170.2° | 9.9° |
| C26 | C24 | C25 | N7 | 109.7° | 92.4° |
| H33 | C24 | C25 | O6 | 169.2° | 152.5° |
| H33 | C24 | C26 | C27 | 54.2° | 63.1° |
| H33 | C24 | C26 | H34 | 174.6° | 56.9° |
| H33 | C24 | C26 | H35 | 66.2° | 176.9° |
| H33 | C24 | N6 | C20 | 50.3° | 110.0° |
| H33 | C24 | C25 | N7 | 8.6° | 27.4° |
| O6 | C25 | N7 | C29 | 4.4° | 6.0° |
| O6 | C25 | N7 | C32 | 174.3° | 173.6° |
| C27 | C26 | H34 | H35 | 118.8° | 120.0° |
| C26 | C27 | C28 | H36 | 120.7° | 120.0° |
| C26 | C27 | C28 | H37 | 120.6° | 120.0° |
| C26 | C27 | H36 | H37 | 118.1° | 120.0° |
| C26 | C27 | C28 | O7 | 157.6° | 0.0° |
| C26 | C27 | C28 | O8 | 21.8° | 180.0° |
| H34 | C26 | C27 | C28 | 168.9° | 64.6° |
| H34 | C26 | C27 | H36 | 70.5° | 175.4° |
| H34 | C26 | C27 | H37 | 48.3° | 55.4° |
| H35 | C26 | C27 | C28 | 49.7° | 55.4° |
| H35 | C26 | C27 | H36 | 170.3° | 64.6° |
| H35 | C26 | C27 | H37 | 70.9° | 175.4° |
| C28 | C27 | H36 | H37 | 118.0° | 120.0° |
| C27 | C28 | O7 | O8 | 179.3° | 180.0° |
| C27 | C28 | O8 | H38 | 179.3° | 180.0° |
| H36 | C27 | C28 | O7 | 36.9° | 120.0° |
| H36 | C27 | C28 | O8 | 142.4° | 60.0° |
| H37 | C27 | C28 | O7 | 81.8° | 120.0° |
| H37 | C27 | C28 | O8 | 98.8° | 60.0° |
| O7 | C28 | O8 | H38 | 0.0° | 0.0° |
| C29 | N7 | C32 | C25 | 178.8° | 179.6° |
| N7 | C29 | C30 | C33 | 123.0° | 121.8° |
| N7 | C29 | C30 | H39 | 117.1° | 117.1° |
| N7 | C29 | C33 | H39 | 124.1° | 120.2° |
| N7 | C29 | C30 | C31 | 27.8° | 17.4° |
| N7 | C29 | C30 | H40 | 91.4° | 136.4° |
| N7 | C29 | C30 | H41 | 147.1° | 101.6° |
| C29 | N7 | C32 | C31 | 5.2° | 16.1° |
| C29 | N7 | C32 | H44 | 124.4° | 135.7° |
| C29 | N7 | C32 | H45 | 114.0° | 103.6° |
| N7 | C29 | C33 | O9 | 177.8° | 11.7° |
| N7 | C29 | C33 | N8 | 2.4° | 168.3° |
| C32 | N7 | C29 | C30 | 14.1° | 21.0° |
| C32 | N7 | C29 | C33 | 105.7° | 142.7° |
| C32 | N7 | C29 | H39 | 130.7° | 96.2° |
| N7 | C32 | C31 | C30 | 22.7° | 4.7° |
| N7 | C32 | C31 | H44 | 119.2° | 119.7° |
| N7 | C32 | C31 | H45 | 119.2° | 119.7° |
| N7 | C32 | C31 | H42 | 142.0° | 123.9° |
| N7 | C32 | C31 | H43 | 96.6° | 114.5° |
| N7 | C32 | H44 | H45 | 122.3° | 120.6° |
| C30 | C29 | C33 | H39 | 119.9° | 120.2° |
| C29 | C30 | C31 | H40 | 119.3° | 119.0° |
| C29 | C30 | C31 | H41 | 119.3° | 119.0° |
| C29 | C30 | H40 | H41 | 122.1° | 122.1° |
| C29 | C30 | C31 | C32 | 31.7° | 7.6° |
| C29 | C30 | C31 | H42 | 151.0° | 111.6° |
| C29 | C30 | C31 | H43 | 87.6° | 126.8° |
| C30 | C29 | C33 | O9 | 66.2° | 107.9° |
| C30 | C29 | N7 | C25 | 167.0° | 158.6° |
| C30 | C29 | C33 | N8 | 113.6° | 72.1° |
| C33 | C29 | C30 | C31 | 95.1° | 139.2° |
| C33 | C29 | C30 | H40 | 145.6° | 101.8° |
| C33 | C29 | C30 | H41 | 24.2° | 20.2° |
| C29 | C33 | O9 | N8 | 179.8° | 180.0° |
| C29 | C33 | N8 | C34 | 178.1° | 98.5° |
| C29 | C33 | N8 | H46 | 1.9° | 81.5° |
| C33 | C29 | N7 | C25 | 73.1° | 36.9° |
| H39 | C29 | C30 | C31 | 145.0° | 99.7° |
| H39 | C29 | C30 | H40 | 25.7° | 19.3° |
| H39 | C29 | C30 | H41 | 95.7° | 141.3° |
| H39 | C29 | C33 | O9 | 53.7° | 131.8° |
| H39 | C29 | N7 | C25 | 50.5° | 84.2° |
| H39 | C29 | C33 | N8 | 126.5° | 48.1° |
| C31 | C30 | H40 | H41 | 122.0° | 122.0° |
| C30 | C31 | C32 | H42 | 119.3° | 119.2° |
| C30 | C31 | C32 | H43 | 119.3° | 119.2° |
| C30 | C31 | H42 | H43 | 122.0° | 121.6° |
| C30 | C31 | C32 | H44 | 141.9° | 124.4° |
| C30 | C31 | C32 | H45 | 96.5° | 115.0° |
| H40 | C30 | C31 | C32 | 87.6° | 126.6° |
| H40 | C30 | C31 | H42 | 31.7° | 7.4° |
| H40 | C30 | C31 | H43 | 153.1° | 114.2° |
| H41 | C30 | C31 | C32 | 151.0° | 111.4° |
| H41 | C30 | C31 | H42 | 89.7° | 129.4° |
| H41 | C30 | C31 | H43 | 31.7° | 7.8° |
| C32 | C31 | H42 | H43 | 122.0° | 121.7° |
| C31 | C32 | H44 | H45 | 122.3° | 120.7° |
| C31 | C32 | N7 | C25 | 173.5° | 163.6° |
| H42 | C31 | C32 | H44 | 98.8° | 116.5° |
| H42 | C31 | C32 | H45 | 22.8° | 4.2° |
| H43 | C31 | C32 | H44 | 22.6° | 5.2° |
| H43 | C31 | C32 | H45 | 144.2° | 125.9° |
| H44 | C32 | N7 | C25 | 54.3° | 43.9° |
| H45 | C32 | N7 | C25 | 67.2° | 76.8° |
| O9 | C33 | N8 | C34 | 1.7° | 81.5° |
| O9 | C33 | N8 | H46 | 178.3° | 98.5° |
| C34 | N8 | H46 | C33 | 180.0° | 180.0° |
| N8 | C34 | C35 | C36 | 123.0° | 119.9° |
| N8 | C34 | C35 | H47 | 119.5° | 120.0° |
| N8 | C34 | C36 | H47 | 120.0° | 120.1° |
| N8 | C34 | C35 | O10 | 128.9° | 1.4° |
| N8 | C34 | C36 | C37 | 104.9° | 65.1° |
| N8 | C34 | C36 | H48 | 134.2° | 175.0° |
| N8 | C34 | C36 | H49 | 15.9° | 55.0° |
| N8 | C34 | C35 | N10 | 53.6° | 178.6° |
| H46 | N8 | C34 | C35 | 115.1° | 76.0° |
| H46 | N8 | C34 | C36 | 6.5° | 43.9° |
| H46 | N8 | C34 | H47 | 126.0° | 164.0° |
| C35 | C34 | C36 | H47 | 117.5° | 120.0° |
| C34 | C35 | O10 | N10 | 177.4° | 179.9° |
| C35 | C34 | C36 | C37 | 132.6° | 175.0° |
| C35 | C34 | C36 | H48 | 11.8° | 55.1° |
| C35 | C34 | C36 | H49 | 106.5° | 64.9° |
| C34 | C35 | N10 | C40 | 179.4° | 179.7° |
| C34 | C35 | N10 | H58 | 0.6° | 0.2° |
| C35 | C34 | N8 | C33 | 64.9° | 103.9° |
| C36 | C34 | C35 | O10 | 108.1° | 121.4° |
| C34 | C36 | C37 | H48 | 120.9° | 119.9° |
| C34 | C36 | C37 | H49 | 120.8° | 120.0° |
| C34 | C36 | H48 | H49 | 117.3° | 120.0° |
| C34 | C36 | C37 | C38 | 159.8° | 179.9° |
| C34 | C36 | C37 | H50 | 39.1° | 60.0° |
| C34 | C36 | C37 | H51 | 79.6° | 60.0° |
| C36 | C34 | N8 | C33 | 173.5° | 136.1° |
| C36 | C34 | C35 | N10 | 69.5° | 58.7° |
| H47 | C34 | C35 | O10 | 9.4° | 118.6° |
| H47 | C34 | C36 | C37 | 15.1° | 55.0° |
| H47 | C34 | C36 | H48 | 105.7° | 65.0° |
| H47 | C34 | C36 | H49 | 136.0° | 175.1° |
| H47 | C34 | N8 | C33 | 54.0° | 16.1° |
| H47 | C34 | C35 | N10 | 173.1° | 61.4° |
| O10 | C35 | N10 | C40 | 3.1° | 0.4° |
| O10 | C35 | N10 | H58 | 176.9° | 179.8° |
| C37 | C36 | H48 | H49 | 117.3° | 120.1° |
| C36 | C37 | C38 | H50 | 120.7° | 120.0° |
| C36 | C37 | C38 | H51 | 120.6° | 120.0° |
| C36 | C37 | H50 | H51 | 118.0° | 120.0° |
| C36 | C37 | C38 | C39 | 80.1° | 180.0° |
| C36 | C37 | C38 | H52 | 40.6° | 60.0° |
| C36 | C37 | C38 | H53 | 159.3° | 60.0° |
| H48 | C36 | C37 | C38 | 79.3° | 60.0° |
| H48 | C36 | C37 | H50 | 160.0° | 179.9° |
| H48 | C36 | C37 | H51 | 41.3° | 60.0° |
| H49 | C36 | C37 | C38 | 38.9° | 60.0° |
| H49 | C36 | C37 | H50 | 81.7° | 60.0° |
| H49 | C36 | C37 | H51 | 159.6° | 180.0° |
| C38 | C37 | H50 | H51 | 118.0° | 119.9° |
| C37 | C38 | C39 | H52 | 120.6° | 120.1° |
| C37 | C38 | C39 | H53 | 120.7° | 120.0° |
| C37 | C38 | H52 | H53 | 118.0° | 120.0° |
| C37 | C38 | C39 | N9 | 75.2° | 180.0° |
| C37 | C38 | C39 | H54 | 45.2° | 60.0° |
| C37 | C38 | C39 | H55 | 164.5° | 60.0° |
| H50 | C37 | C38 | C39 | 159.3° | 59.9° |
| H50 | C37 | C38 | H52 | 80.1° | 180.0° |
| H50 | C37 | C38 | H53 | 38.6° | 60.0° |
| H51 | C37 | C38 | C39 | 40.6° | 60.0° |
| H51 | C37 | C38 | H52 | 161.2° | 60.0° |
| H51 | C37 | C38 | H53 | 80.1° | 179.9° |
| C39 | C38 | H52 | H53 | 118.0° | 119.9° |
| C38 | C39 | N9 | H54 | 120.4° | 120.0° |
| C38 | C39 | N9 | H55 | 120.4° | 120.0° |
| C38 | C39 | H54 | H55 | 118.9° | 120.0° |
| C38 | C39 | N9 | H56 | 180.0° | 180.0° |
| C38 | C39 | N9 | H57 | 60.0° | 56.0° |
| H52 | C38 | C39 | N9 | 164.2° | 60.0° |
| H52 | C38 | C39 | H54 | 75.4° | 180.0° |
| H52 | C38 | C39 | H55 | 43.8° | 60.0° |
| H53 | C38 | C39 | N9 | 45.5° | 60.0° |
| H53 | C38 | C39 | H54 | 165.9° | 60.0° |
| H53 | C38 | C39 | H55 | 74.9° | 180.0° |
| N9 | C39 | H54 | H55 | 118.9° | 120.0° |
| C39 | N9 | H56 | H57 | 120.0° | 123.9° |
| H54 | C39 | N9 | H56 | 59.6° | 60.0° |
| H54 | C39 | N9 | H57 | 179.6° | 176.1° |
| H55 | C39 | N9 | H56 | 59.6° | 60.0° |
| H55 | C39 | N9 | H57 | 60.4° | 64.0° |
| C40 | N10 | H58 | C35 | 180.0° | 179.9° |
| N10 | C40 | C41 | C42 | 124.2° | 119.9° |
| N10 | C40 | C41 | H59 | 117.6° | 120.0° |
| N10 | C40 | C42 | H59 | 118.1° | 120.2° |
| N10 | C40 | C41 | O11 | 97.8° | 31.4° |
| N10 | C40 | C42 | C43 | 69.4° | 65.0° |
| N10 | C40 | C42 | H60 | 51.5° | 55.0° |
| N10 | C40 | C42 | H61 | 169.7° | 175.0° |
| N10 | C40 | C41 | N1 | 82.1° | 148.3° |
| H58 | N10 | C40 | C41 | 73.6° | 47.4° |
| H58 | N10 | C40 | C42 | 51.8° | 72.4° |
| H58 | N10 | C40 | H59 | 169.4° | 167.4° |
| C41 | C40 | C42 | H59 | 118.3° | 120.2° |
| C40 | C41 | O11 | N1 | 179.8° | 179.7° |
| C41 | C40 | C42 | C43 | 166.9° | 175.3° |
| C41 | C40 | C42 | H60 | 72.1° | 64.7° |
| C41 | C40 | C42 | H61 | 46.0° | 55.4° |
| C41 | C40 | N10 | C35 | 106.4° | 132.8° |
| C42 | C40 | C41 | O11 | 26.4° | 88.4° |
| C40 | C42 | C43 | H60 | 120.9° | 120.0° |
| C40 | C42 | C43 | H61 | 120.9° | 120.0° |
| C40 | C42 | H60 | H61 | 117.2° | 120.0° |
| C40 | C42 | C43 | C44 | 83.0° | 180.0° |
| C40 | C42 | C43 | H62 | 38.1° | 60.0° |
| C40 | C42 | C43 | H63 | 156.0° | 60.1° |
| C42 | C40 | C41 | N1 | 153.8° | 91.9° |
| C42 | C40 | N10 | C35 | 128.2° | 107.5° |
| H59 | C40 | C41 | O11 | 144.6° | 151.4° |
| H59 | C40 | C42 | C43 | 48.7° | 55.1° |
| H59 | C40 | C42 | H60 | 169.6° | 175.1° |
| H59 | C40 | C42 | H61 | 72.2° | 64.8° |
| H59 | C40 | C41 | N1 | 35.5° | 28.3° |
| H59 | C40 | N10 | C35 | 10.6° | 12.8° |
| C43 | C42 | H60 | H61 | 117.1° | 120.0° |
| C42 | C43 | C44 | H62 | 121.0° | 120.0° |
| C42 | C43 | C44 | H63 | 121.0° | 120.0° |
| C42 | C43 | H62 | H63 | 116.8° | 120.1° |
| C42 | C43 | C44 | C45 | 174.2° | 180.0° |
| C42 | C43 | C44 | H64 | 65.2° | 60.0° |
| C42 | C43 | C44 | H65 | 53.6° | 60.0° |
| H60 | C42 | C43 | C44 | 156.1° | 60.0° |
| H60 | C42 | C43 | H62 | 82.8° | 180.0° |
| H60 | C42 | C43 | H63 | 35.1° | 59.9° |
| H61 | C42 | C43 | C44 | 38.0° | 60.0° |
| H61 | C42 | C43 | H62 | 159.0° | 60.0° |
| H61 | C42 | C43 | H63 | 83.1° | 180.0° |
| C44 | C43 | H62 | H63 | 116.8° | 120.0° |
| C43 | C44 | C45 | H64 | 120.6° | 120.1° |
| C43 | C44 | C45 | H65 | 120.6° | 119.9° |
| C43 | C44 | H64 | H65 | 118.1° | 119.9° |
| C43 | C44 | C45 | H66 | 180.0° | 59.9° |
| C43 | C44 | C45 | H67 | 60.0° | 60.0° |
| C43 | C44 | C45 | H68 | 60.0° | 180.0° |
| H62 | C43 | C44 | C45 | 53.2° | 60.0° |
| H62 | C43 | C44 | H64 | 173.8° | 179.9° |
| H62 | C43 | C44 | H65 | 67.4° | 60.0° |
| H63 | C43 | C44 | C45 | 64.8° | 60.0° |
| H63 | C43 | C44 | H64 | 55.9° | 60.0° |
| H63 | C43 | C44 | H65 | 174.6° | 180.0° |
| C45 | C44 | H64 | H65 | 118.1° | 120.0° |
| C44 | C45 | H66 | H67 | 120.0° | 120.0° |
| C44 | C45 | H66 | H68 | 120.0° | 120.1° |
| C44 | C45 | H67 | H68 | 120.0° | 120.0° |
| H64 | C44 | C45 | H66 | 59.4° | 180.0° |
| H64 | C44 | C45 | H67 | 179.4° | 60.0° |
| H64 | C44 | C45 | H68 | 60.6° | 59.9° |
| H65 | C44 | C45 | H66 | 59.4° | 60.0° |
| H65 | C44 | C45 | H67 | 60.6° | 180.0° |
| H65 | C44 | C45 | H68 | 179.4° | 60.1° |
| H66 | C45 | H67 | H68 | 120.0° | 120.0° |
