PRD_002303
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | C12 | sing | 1.47Å | 1.45Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C16 | sing | 1.51Å | 1.52Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | N3 | sing | 1.48Å | 1.46Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| C16 | O3 | doub | 1.21Å | 1.23Å | |
| N4 | C17 | sing | 1.47Å | 1.47Å | |
| N4 | C21 | sing | 1.46Å | 1.47Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | O4 | doub | 1.21Å | 1.23Å | |
| C19 | C20 | sing | 1.54Å | 1.49Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.54Å | 1.50Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | C27 | sing | 1.53Å | 1.52Å | |
| C22 | C29 | sing | 1.53Å | 1.53Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | H32 | sing | 1.09Å | 1.10Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.53Å | 1.51Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| N5 | C28 | sing | 1.48Å | 1.42Å | |
| N5 | H40 | sing | 0.97Å | 1.00Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C28 | C30 | sing | 1.51Å | 1.51Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| C29 | H42 | sing | 1.09Å | 1.10Å | |
| C29 | H43 | sing | 1.09Å | 1.10Å | |
| C30 | O5 | doub | 1.21Å | 1.26Å | |
| N6 | C31 | sing | 1.48Å | 1.46Å | |
| N6 | H44 | sing | 0.97Å | 1.00Å | |
| C31 | C32 | sing | 1.51Å | 1.53Å | |
| C31 | C33 | sing | 1.53Å | 1.53Å | |
| C31 | H45 | sing | 1.09Å | 1.10Å | |
| C32 | O6 | doub | 1.21Å | 1.23Å | |
| C33 | C34 | sing | 1.51Å | 1.50Å | |
| C33 | H46 | sing | 1.09Å | 1.10Å | |
| C33 | H47 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | doub | 1.34Å | 1.36Å | Aromatic |
| C34 | C36 | sing | 1.46Å | 1.43Å | Aromatic |
| C35 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| C35 | H48 | sing | 1.08Å | 1.08Å | |
| C36 | C37 | doub | 1.41Å | 1.41Å | Aromatic |
| C36 | C38 | sing | 1.40Å | 1.40Å | Aromatic |
| N7 | C37 | sing | 1.38Å | 1.37Å | Aromatic |
| N7 | H49 | sing | 0.97Å | 1.00Å | |
| C37 | C39 | sing | 1.39Å | 1.39Å | Aromatic |
| C38 | C40 | doub | 1.37Å | 1.38Å | Aromatic |
| C38 | H50 | sing | 1.08Å | 1.08Å | |
| C39 | C41 | doub | 1.38Å | 1.37Å | Aromatic |
| C39 | H51 | sing | 1.08Å | 1.08Å | |
| C40 | C41 | sing | 1.39Å | 1.40Å | Aromatic |
| C40 | H52 | sing | 1.08Å | 1.08Å | |
| C41 | H53 | sing | 1.08Å | 1.08Å | |
| N8 | C42 | sing | 1.48Å | 1.46Å | |
| N8 | H54 | sing | 0.97Å | 1.00Å | |
| C42 | C43 | sing | 1.51Å | 1.52Å | |
| C42 | C44 | sing | 1.53Å | 1.53Å | |
| C42 | H55 | sing | 1.09Å | 1.10Å | |
| C43 | O7 | doub | 1.21Å | 1.23Å | |
| C44 | C45 | sing | 1.53Å | 1.52Å | |
| C44 | H56 | sing | 1.09Å | 1.10Å | |
| C44 | H57 | sing | 1.09Å | 1.10Å | |
| C45 | C46 | sing | 1.53Å | 1.52Å | |
| C45 | H58 | sing | 1.09Å | 1.10Å | |
| C45 | H59 | sing | 1.09Å | 1.10Å | |
| C46 | N9 | sing | 1.47Å | 1.46Å | |
| C46 | H60 | sing | 1.09Å | 1.10Å | |
| C46 | H61 | sing | 1.09Å | 1.10Å | |
| N9 | C47 | sing | 1.37Å | 1.33Å | |
| N9 | H62 | sing | 0.97Å | 1.00Å | |
| C47 | N10 | sing | 1.33Å | 1.33Å | |
| C47 | N11 | doub | 1.33Å | 1.33Å | |
| N10 | H63 | sing | 0.97Å | 1.00Å | |
| N10 | H64 | sing | 0.97Å | 1.00Å | |
| N11 | H65 | sing | 0.97Å | 1.00Å | |
| N11 | H66 | sing | 0.97Å | 1.00Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C4 | N2 | sing | 1.35Å | 1.33Å | |
| N3 | C43 | sing | 1.37Å | 1.33Å | |
| C16 | N4 | sing | 1.35Å | 1.34Å | |
| C18 | N5 | sing | 1.36Å | 1.33Å | |
| C30 | N6 | sing | 1.37Å | 1.33Å | |
| C32 | N8 | sing | 1.36Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 122.2° | 120.1° |
| O1 | C1 | N1 | 122.4° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.4° |
| C2 | C1 | N1 | 115.4° | 120.0° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 119.5° | 120.0° |
| N1 | C3 | C4 | 110.8° | 109.5° |
| N1 | C3 | C5 | 110.8° | 109.5° |
| N1 | C3 | H5 | 109.0° | 109.5° |
| C3 | N1 | C1 | 121.0° | 120.0° |
| H4 | N1 | C1 | 119.5° | 120.0° |
| C4 | C3 | C5 | 110.1° | 109.5° |
| C4 | C3 | H5 | 108.1° | 109.4° |
| C3 | C4 | O2 | 120.9° | 120.0° |
| C3 | C4 | N2 | 116.1° | 120.0° |
| C5 | C3 | H5 | 108.0° | 109.4° |
| C3 | C5 | C6 | 113.8° | 109.5° |
| C3 | C5 | H6 | 108.4° | 109.4° |
| C3 | C5 | H7 | 108.4° | 109.5° |
| O2 | C4 | N2 | 123.0° | 120.0° |
| C6 | C5 | H6 | 108.4° | 109.5° |
| C6 | C5 | H7 | 108.4° | 109.5° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C5 | C6 | C8 | 120.7° | 120.0° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| C7 | C6 | C8 | 118.6° | 120.0° |
| C6 | C7 | C9 | 120.8° | 120.0° |
| C6 | C7 | H8 | 119.6° | 120.0° |
| C6 | C8 | C10 | 120.8° | 120.0° |
| C6 | C8 | H9 | 119.6° | 120.0° |
| C9 | C7 | H8 | 119.6° | 120.0° |
| C7 | C9 | C11 | 120.0° | 120.0° |
| C7 | C9 | H10 | 120.0° | 120.0° |
| C10 | C8 | H9 | 119.6° | 120.0° |
| C8 | C10 | C11 | 119.9° | 120.0° |
| C8 | C10 | H11 | 120.0° | 120.0° |
| C11 | C9 | H10 | 120.0° | 119.9° |
| C9 | C11 | C10 | 119.9° | 120.0° |
| C9 | C11 | H12 | 120.1° | 120.0° |
| C11 | C10 | H11 | 120.1° | 120.0° |
| C10 | C11 | H12 | 120.0° | 120.0° |
| C12 | N2 | H13 | 119.2° | 120.0° |
| N2 | C12 | C13 | 110.2° | 109.5° |
| N2 | C12 | C16 | 110.1° | 109.5° |
| N2 | C12 | H14 | 109.4° | 109.5° |
| C12 | N2 | C4 | 121.7° | 120.0° |
| H13 | N2 | C4 | 119.1° | 120.0° |
| C13 | C12 | C16 | 110.3° | 109.4° |
| C13 | C12 | H14 | 108.4° | 109.5° |
| C12 | C13 | C14 | 114.2° | 109.4° |
| C12 | C13 | H15 | 108.2° | 109.5° |
| C12 | C13 | H16 | 108.2° | 109.5° |
| C16 | C12 | H14 | 108.5° | 109.5° |
| C12 | C16 | O3 | 120.4° | 119.9° |
| C12 | C16 | N4 | 116.9° | 120.2° |
| C14 | C13 | H15 | 108.3° | 109.5° |
| C14 | C13 | H16 | 108.3° | 109.5° |
| C13 | C14 | C15 | 113.9° | 109.4° |
| C13 | C14 | H17 | 108.3° | 109.5° |
| C13 | C14 | H18 | 108.4° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.4° |
| C15 | C14 | H17 | 108.4° | 109.5° |
| C15 | C14 | H18 | 108.3° | 109.5° |
| C14 | C15 | N3 | 112.1° | 108.4° |
| C14 | C15 | H19 | 108.8° | 109.7° |
| C14 | C15 | H20 | 108.8° | 109.7° |
| H17 | C14 | H18 | 109.4° | 109.5° |
| N3 | C15 | H19 | 108.8° | 109.7° |
| N3 | C15 | H20 | 108.8° | 109.6° |
| C15 | N3 | H21 | 119.2° | 122.7° |
| C15 | N3 | C43 | 121.5° | 114.6° |
| H19 | C15 | H20 | 109.5° | 109.7° |
| H21 | N3 | C43 | 119.3° | 122.7° |
| O3 | C16 | N4 | 122.7° | 119.9° |
| C17 | N4 | C21 | 112.0° | 109.2° |
| N4 | C17 | C18 | 112.2° | 109.3° |
| N4 | C17 | C19 | 103.2° | 108.0° |
| N4 | C17 | H22 | 110.7° | 109.8° |
| C17 | N4 | C16 | 121.8° | 125.0° |
| N4 | C21 | C20 | 103.1° | 107.7° |
| N4 | C21 | H27 | 111.0° | 109.9° |
| N4 | C21 | H28 | 111.0° | 109.8° |
| C21 | N4 | C16 | 126.2° | 125.8° |
| C18 | C17 | C19 | 110.9° | 109.9° |
| C18 | C17 | H22 | 109.9° | 109.7° |
| C17 | C18 | O4 | 120.1° | 120.4° |
| C17 | C18 | N5 | 116.7° | 119.0° |
| C19 | C17 | H22 | 109.8° | 110.1° |
| C17 | C19 | C20 | 104.4° | 106.4° |
| C17 | C19 | H23 | 110.7° | 110.1° |
| C17 | C19 | H24 | 110.7° | 110.1° |
| O4 | C18 | N5 | 123.2° | 120.5° |
| C20 | C19 | H23 | 110.7° | 110.0° |
| C20 | C19 | H24 | 110.7° | 110.1° |
| C19 | C20 | C21 | 105.4° | 105.3° |
| C19 | C20 | H25 | 110.5° | 110.2° |
| C19 | C20 | H26 | 110.5° | 110.2° |
| H23 | C19 | H24 | 109.5° | 110.0° |
| C21 | C20 | H25 | 110.5° | 110.3° |
| C21 | C20 | H26 | 110.5° | 110.3° |
| C20 | C21 | H27 | 111.0° | 109.8° |
| C20 | C21 | H28 | 111.1° | 109.8° |
| H25 | C20 | H26 | 109.4° | 110.4° |
| H27 | C21 | H28 | 109.5° | 109.9° |
| C23 | C22 | C27 | 114.0° | 109.5° |
| C23 | C22 | C29 | 109.7° | 109.5° |
| C23 | C22 | H29 | 107.7° | 109.5° |
| C22 | C23 | C24 | 114.1° | 109.4° |
| C22 | C23 | H30 | 108.3° | 109.5° |
| C22 | C23 | H31 | 108.3° | 109.4° |
| C27 | C22 | C29 | 109.7° | 109.4° |
| C27 | C22 | H29 | 107.7° | 109.5° |
| C22 | C27 | C26 | 114.1° | 109.4° |
| C22 | C27 | H38 | 108.3° | 109.4° |
| C22 | C27 | H39 | 108.3° | 109.4° |
| C29 | C22 | H29 | 107.7° | 109.4° |
| C22 | C29 | C28 | 109.7° | 109.5° |
| C22 | C29 | H42 | 109.4° | 109.5° |
| C22 | C29 | H43 | 109.4° | 109.5° |
| C24 | C23 | H30 | 108.3° | 109.5° |
| C24 | C23 | H31 | 108.3° | 109.5° |
| C23 | C24 | C25 | 111.8° | 109.5° |
| C23 | C24 | H32 | 108.9° | 109.5° |
| C23 | C24 | H33 | 108.9° | 109.4° |
| H30 | C23 | H31 | 109.5° | 109.5° |
| C25 | C24 | H32 | 108.9° | 109.5° |
| C25 | C24 | H33 | 108.9° | 109.5° |
| C24 | C25 | C26 | 110.5° | 109.4° |
| C24 | C25 | H34 | 109.2° | 109.5° |
| C24 | C25 | H35 | 109.2° | 109.5° |
| H32 | C24 | H33 | 109.5° | 109.4° |
| C26 | C25 | H34 | 109.2° | 109.5° |
| C26 | C25 | H35 | 109.2° | 109.5° |
| C25 | C26 | C27 | 112.0° | 109.5° |
| C25 | C26 | H36 | 108.8° | 109.5° |
| C25 | C26 | H37 | 108.8° | 109.5° |
| H34 | C25 | H35 | 109.5° | 109.5° |
| C27 | C26 | H36 | 108.8° | 109.5° |
| C27 | C26 | H37 | 108.9° | 109.4° |
| C26 | C27 | H38 | 108.3° | 109.5° |
| C26 | C27 | H39 | 108.3° | 109.5° |
| H36 | C26 | H37 | 109.5° | 109.5° |
| H38 | C27 | H39 | 109.4° | 109.5° |
| C28 | N5 | H40 | 119.3° | 121.9° |
| N5 | C28 | C29 | 110.1° | 109.6° |
| N5 | C28 | C30 | 110.0° | 108.7° |
| N5 | C28 | H41 | 109.8° | 109.6° |
| C28 | N5 | C18 | 121.4° | 116.2° |
| H40 | N5 | C18 | 119.3° | 121.9° |
| C29 | C28 | C30 | 109.7° | 109.6° |
| C29 | C28 | H41 | 108.6° | 109.6° |
| C28 | C29 | H42 | 109.4° | 109.5° |
| C28 | C29 | H43 | 109.4° | 109.5° |
| C30 | C28 | H41 | 108.6° | 109.7° |
| C28 | C30 | O5 | 120.6° | 120.6° |
| C28 | C30 | N6 | 116.3° | 118.6° |
| H42 | C29 | H43 | 109.4° | 109.5° |
| O5 | C30 | N6 | 123.1° | 120.7° |
| C31 | N6 | H44 | 119.2° | 122.6° |
| N6 | C31 | C32 | 112.6° | 108.6° |
| N6 | C31 | C33 | 109.9° | 109.6° |
| N6 | C31 | H45 | 108.6° | 109.6° |
| C31 | N6 | C30 | 121.6° | 114.7° |
| H44 | N6 | C30 | 119.2° | 122.7° |
| C32 | C31 | C33 | 110.3° | 109.6° |
| C32 | C31 | H45 | 107.7° | 109.6° |
| C31 | C32 | O6 | 120.7° | 120.3° |
| C31 | C32 | N8 | 116.6° | 119.3° |
| C33 | C31 | H45 | 107.7° | 109.8° |
| C31 | C33 | C34 | 112.8° | 109.5° |
| C31 | C33 | H46 | 108.6° | 109.5° |
| C31 | C33 | H47 | 108.6° | 109.5° |
| O6 | C32 | N8 | 122.7° | 120.4° |
| C34 | C33 | H46 | 108.6° | 109.5° |
| C34 | C33 | H47 | 108.6° | 109.5° |
| C33 | C34 | C35 | 126.8° | 126.5° |
| C33 | C34 | C36 | 127.0° | 126.5° |
| H46 | C33 | H47 | 109.5° | 109.5° |
| C35 | C34 | C36 | 106.2° | 107.0° |
| C34 | C35 | N7 | 110.2° | 109.9° |
| C34 | C35 | H48 | 124.9° | 125.0° |
| C34 | C36 | C37 | 107.2° | 106.0° |
| C34 | C36 | C38 | 134.0° | 134.0° |
| N7 | C35 | H48 | 124.9° | 125.1° |
| C35 | N7 | C37 | 108.9° | 109.8° |
| C35 | N7 | H49 | 125.6° | 125.0° |
| C37 | C36 | C38 | 118.8° | 119.9° |
| C36 | C37 | N7 | 107.5° | 107.2° |
| C36 | C37 | C39 | 122.4° | 119.3° |
| C36 | C38 | C40 | 118.7° | 119.8° |
| C36 | C38 | H50 | 120.7° | 120.1° |
| C37 | N7 | H49 | 125.5° | 125.1° |
| N7 | C37 | C39 | 130.1° | 133.5° |
| C37 | C39 | C41 | 117.5° | 119.8° |
| C37 | C39 | H51 | 121.3° | 120.1° |
| C40 | C38 | H50 | 120.6° | 120.1° |
| C38 | C40 | C41 | 121.2° | 120.5° |
| C38 | C40 | H52 | 119.4° | 119.8° |
| C41 | C39 | H51 | 121.3° | 120.1° |
| C39 | C41 | C40 | 121.5° | 120.7° |
| C39 | C41 | H53 | 119.3° | 119.7° |
| C41 | C40 | H52 | 119.4° | 119.7° |
| C40 | C41 | H53 | 119.3° | 119.7° |
| C42 | N8 | H54 | 119.2° | 121.9° |
| N8 | C42 | C43 | 110.4° | 108.8° |
| N8 | C42 | C44 | 111.3° | 109.6° |
| N8 | C42 | H55 | 108.9° | 109.5° |
| C42 | N8 | C32 | 121.5° | 116.1° |
| H54 | N8 | C32 | 119.3° | 122.0° |
| C43 | C42 | C44 | 110.0° | 109.6° |
| C43 | C42 | H55 | 108.1° | 109.6° |
| C42 | C43 | O7 | 120.7° | 120.4° |
| C42 | C43 | N3 | 116.3° | 119.0° |
| C44 | C42 | H55 | 108.0° | 109.7° |
| C42 | C44 | C45 | 114.9° | 109.4° |
| C42 | C44 | H56 | 108.1° | 109.5° |
| C42 | C44 | H57 | 108.1° | 109.5° |
| O7 | C43 | N3 | 122.9° | 120.5° |
| C45 | C44 | H56 | 108.1° | 109.5° |
| C45 | C44 | H57 | 108.1° | 109.5° |
| C44 | C45 | C46 | 111.6° | 109.4° |
| C44 | C45 | H58 | 108.9° | 109.5° |
| C44 | C45 | H59 | 108.9° | 109.5° |
| H56 | C44 | H57 | 109.5° | 109.5° |
| C46 | C45 | H58 | 108.9° | 109.5° |
| C46 | C45 | H59 | 108.9° | 109.5° |
| C45 | C46 | N9 | 111.6° | 109.5° |
| C45 | C46 | H60 | 109.0° | 109.5° |
| C45 | C46 | H61 | 109.0° | 109.5° |
| H58 | C45 | H59 | 109.5° | 109.5° |
| N9 | C46 | H60 | 108.9° | 109.4° |
| N9 | C46 | H61 | 108.9° | 109.5° |
| C46 | N9 | C47 | 124.2° | 120.0° |
| C46 | N9 | H62 | 117.9° | 120.0° |
| H60 | C46 | H61 | 109.5° | 109.5° |
| C47 | N9 | H62 | 117.9° | 120.0° |
| N9 | C47 | N10 | 120.1° | 120.0° |
| N9 | C47 | N11 | 120.0° | 120.0° |
| N10 | C47 | N11 | 119.9° | 120.0° |
| C47 | N10 | H63 | 120.0° | 120.0° |
| C47 | N10 | H64 | 120.0° | 119.9° |
| C47 | N11 | H65 | 120.0° | 119.9° |
| C47 | N11 | H66 | 120.0° | 120.0° |
| H63 | N10 | H64 | 120.0° | 120.1° |
| H65 | N11 | H66 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.6° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 90.0° |
| O1 | C1 | C2 | H2 | 120.0° | 150.0° |
| O1 | C1 | C2 | H3 | 120.0° | 30.0° |
| O1 | C1 | N1 | C3 | 2.0° | 0.0° |
| O1 | C1 | N1 | H4 | 177.9° | 179.9° |
| C1 | C2 | H1 | H2 | 120.0° | 120.1° |
| C1 | C2 | H1 | H3 | 120.0° | 119.9° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 178.3° | 179.8° |
| C2 | C1 | N1 | H4 | 1.7° | 0.3° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 179.7° | 89.8° |
| H2 | C2 | C1 | N1 | 60.4° | 30.3° |
| H3 | C2 | C1 | N1 | 59.6° | 150.3° |
| C3 | N1 | H4 | C1 | 180.0° | 179.9° |
| N1 | C3 | C4 | C5 | 122.9° | 120.0° |
| N1 | C3 | C4 | H5 | 119.3° | 120.1° |
| N1 | C3 | C5 | H5 | 119.3° | 120.0° |
| N1 | C3 | C4 | O2 | 33.6° | 20.0° |
| N1 | C3 | C5 | C6 | 178.2° | 65.0° |
| N1 | C3 | C5 | H6 | 61.2° | 55.0° |
| N1 | C3 | C5 | H7 | 57.6° | 175.0° |
| N1 | C3 | C4 | N2 | 146.4° | 160.0° |
| H4 | N1 | C3 | C4 | 110.6° | 119.9° |
| H4 | N1 | C3 | C5 | 11.8° | 120.0° |
| H4 | N1 | C3 | H5 | 130.6° | 0.1° |
| C4 | C3 | C5 | H5 | 117.8° | 119.9° |
| C3 | C4 | O2 | N2 | 179.9° | 180.0° |
| C4 | C3 | C5 | C6 | 55.3° | 175.0° |
| C4 | C3 | C5 | H6 | 176.0° | 65.0° |
| C4 | C3 | C5 | H7 | 65.3° | 55.0° |
| C3 | C4 | N2 | C12 | 179.8° | 180.0° |
| C3 | C4 | N2 | H13 | 0.2° | 0.0° |
| C4 | C3 | N1 | C1 | 69.4° | 60.0° |
| C5 | C3 | C4 | O2 | 89.3° | 100.1° |
| C3 | C5 | C6 | H6 | 120.6° | 120.0° |
| C3 | C5 | C6 | H7 | 120.6° | 120.0° |
| C3 | C5 | H6 | H7 | 118.0° | 120.0° |
| C3 | C5 | C6 | C7 | 78.7° | 90.0° |
| C3 | C5 | C6 | C8 | 101.3° | 90.3° |
| C5 | C3 | N1 | C1 | 168.1° | 60.1° |
| C5 | C3 | C4 | N2 | 90.8° | 80.0° |
| H5 | C3 | C4 | O2 | 152.9° | 140.0° |
| H5 | C3 | C5 | C6 | 62.5° | 55.0° |
| H5 | C3 | C5 | H6 | 58.1° | 175.1° |
| H5 | C3 | C5 | H7 | 176.9° | 65.0° |
| H5 | C3 | N1 | C1 | 49.4° | 180.0° |
| H5 | C3 | C4 | N2 | 27.0° | 39.9° |
| O2 | C4 | N2 | C12 | 0.3° | 0.0° |
| O2 | C4 | N2 | H13 | 179.7° | 180.0° |
| C6 | C5 | H6 | H7 | 118.0° | 120.0° |
| C5 | C6 | C7 | C8 | 180.0° | 179.8° |
| C5 | C6 | C7 | C9 | 179.9° | 180.0° |
| C5 | C6 | C7 | H8 | 0.1° | 0.1° |
| C5 | C6 | C8 | C10 | 179.9° | 180.0° |
| C5 | C6 | C8 | H9 | 0.1° | 0.1° |
| H6 | C5 | C6 | C7 | 41.9° | 30.0° |
| H6 | C5 | C6 | C8 | 138.1° | 149.8° |
| H7 | C5 | C6 | C7 | 160.7° | 150.0° |
| H7 | C5 | C6 | C8 | 19.4° | 29.8° |
| C6 | C7 | C9 | H8 | 180.0° | 179.9° |
| C7 | C6 | C8 | C10 | 0.0° | 0.2° |
| C7 | C6 | C8 | H9 | 180.0° | 179.7° |
| C6 | C7 | C9 | C11 | 0.1° | 0.0° |
| C6 | C7 | C9 | H10 | 179.9° | 179.9° |
| C8 | C6 | C7 | C9 | 0.0° | 0.3° |
| C8 | C6 | C7 | H8 | 179.9° | 179.8° |
| C6 | C8 | C10 | H9 | 180.0° | 179.9° |
| C6 | C8 | C10 | C11 | 0.1° | 0.0° |
| C6 | C8 | C10 | H11 | 180.0° | 179.9° |
| C7 | C9 | C11 | H10 | 180.0° | 180.0° |
| C7 | C9 | C11 | C10 | 0.1° | 0.2° |
| C7 | C9 | C11 | H12 | 179.9° | 180.0° |
| H8 | C7 | C9 | C11 | 179.9° | 180.0° |
| H8 | C7 | C9 | H10 | 0.1° | 0.0° |
| C8 | C10 | C11 | C9 | 0.1° | 0.3° |
| C8 | C10 | C11 | H11 | 180.0° | 179.9° |
| C8 | C10 | C11 | H12 | 179.9° | 180.0° |
| H9 | C8 | C10 | C11 | 179.9° | 179.9° |
| H9 | C8 | C10 | H11 | 0.1° | 0.0° |
| C9 | C11 | C10 | H12 | 180.0° | 179.8° |
| C9 | C11 | C10 | H11 | 179.9° | 179.7° |
| H10 | C9 | C11 | C10 | 179.9° | 179.8° |
| H10 | C9 | C11 | H12 | 0.1° | 0.0° |
| H11 | C10 | C11 | H12 | 0.1° | 0.1° |
| C12 | N2 | H13 | C4 | 180.0° | 180.0° |
| N2 | C12 | C13 | C16 | 121.8° | 120.0° |
| N2 | C12 | C13 | H14 | 119.6° | 120.0° |
| N2 | C12 | C16 | H14 | 119.6° | 120.0° |
| N2 | C12 | C13 | C14 | 162.9° | 0.3° |
| N2 | C12 | C13 | H15 | 42.2° | 119.7° |
| N2 | C12 | C13 | H16 | 76.4° | 120.3° |
| N2 | C12 | C16 | O3 | 60.6° | 68.2° |
| N2 | C12 | C16 | N4 | 119.3° | 111.8° |
| H13 | N2 | C12 | C13 | 97.0° | 25.0° |
| H13 | N2 | C12 | C16 | 24.9° | 94.9° |
| H13 | N2 | C12 | H14 | 144.0° | 145.0° |
| C13 | C12 | C16 | H14 | 118.5° | 120.0° |
| C12 | C13 | C14 | H15 | 120.7° | 120.0° |
| C12 | C13 | C14 | H16 | 120.7° | 120.0° |
| C12 | C13 | H15 | H16 | 117.8° | 120.0° |
| C12 | C13 | C14 | C15 | 176.1° | 78.2° |
| C12 | C13 | C14 | H17 | 63.2° | 161.8° |
| C12 | C13 | C14 | H18 | 55.5° | 41.7° |
| C13 | C12 | C16 | O3 | 61.2° | 51.8° |
| C13 | C12 | N2 | C4 | 83.0° | 155.0° |
| C13 | C12 | C16 | N4 | 118.9° | 128.2° |
| C16 | C12 | C13 | C14 | 75.3° | 120.3° |
| C16 | C12 | C13 | H15 | 164.0° | 0.3° |
| C16 | C12 | C13 | H16 | 45.4° | 119.6° |
| C12 | C16 | O3 | N4 | 179.9° | 180.0° |
| C12 | C16 | N4 | C17 | 178.8° | 178.4° |
| C12 | C16 | N4 | C21 | 3.2° | 1.7° |
| C16 | C12 | N2 | C4 | 155.1° | 85.1° |
| H14 | C12 | C13 | C14 | 43.3° | 119.7° |
| H14 | C12 | C13 | H15 | 77.4° | 120.3° |
| H14 | C12 | C13 | H16 | 164.0° | 0.3° |
| H14 | C12 | C16 | O3 | 179.8° | 171.8° |
| H14 | C12 | N2 | C4 | 36.0° | 35.0° |
| H14 | C12 | C16 | N4 | 0.3° | 8.2° |
| C14 | C13 | H15 | H16 | 117.9° | 120.1° |
| C13 | C14 | C15 | H17 | 120.7° | 120.0° |
| C13 | C14 | C15 | H18 | 120.7° | 120.0° |
| C13 | C14 | H17 | H18 | 118.0° | 120.0° |
| C13 | C14 | C15 | N3 | 70.5° | 77.0° |
| C13 | C14 | C15 | H19 | 169.1° | 163.3° |
| C13 | C14 | C15 | H20 | 49.9° | 42.7° |
| H15 | C13 | C14 | C15 | 55.5° | 41.7° |
| H15 | C13 | C14 | H17 | 176.1° | 78.3° |
| H15 | C13 | C14 | H18 | 65.2° | 161.7° |
| H16 | C13 | C14 | C15 | 63.2° | 161.8° |
| H16 | C13 | C14 | H17 | 57.5° | 41.8° |
| H16 | C13 | C14 | H18 | 176.2° | 78.3° |
| C15 | C14 | H17 | H18 | 117.9° | 120.0° |
| C14 | C15 | N3 | H19 | 120.4° | 119.7° |
| C14 | C15 | N3 | H20 | 120.4° | 119.7° |
| C14 | C15 | H19 | H20 | 118.8° | 120.6° |
| C14 | C15 | N3 | H21 | 105.2° | 19.5° |
| C14 | C15 | N3 | C43 | 74.8° | 160.6° |
| H17 | C14 | C15 | N3 | 50.2° | 43.0° |
| H17 | C14 | C15 | H19 | 70.2° | 76.7° |
| H17 | C14 | C15 | H20 | 170.6° | 162.7° |
| H18 | C14 | C15 | N3 | 168.8° | 163.0° |
| H18 | C14 | C15 | H19 | 48.5° | 43.3° |
| H18 | C14 | C15 | H20 | 70.8° | 77.3° |
| N3 | C15 | H19 | H20 | 118.8° | 120.5° |
| C15 | N3 | H21 | C43 | 180.0° | 179.9° |
| C15 | N3 | C43 | C42 | 179.3° | 179.2° |
| C15 | N3 | C43 | O7 | 1.1° | 0.7° |
| H19 | C15 | N3 | H21 | 134.4° | 139.2° |
| H19 | C15 | N3 | C43 | 45.6° | 40.8° |
| H20 | C15 | N3 | H21 | 15.2° | 100.2° |
| H20 | C15 | N3 | C43 | 164.8° | 79.7° |
| H21 | N3 | C43 | C42 | 0.7° | 0.7° |
| H21 | N3 | C43 | O7 | 178.9° | 179.3° |
| O3 | C16 | N4 | C17 | 1.2° | 1.6° |
| O3 | C16 | N4 | C21 | 176.9° | 178.3° |
| C17 | N4 | C21 | C16 | 178.2° | 179.9° |
| N4 | C17 | C18 | C19 | 114.8° | 118.4° |
| N4 | C17 | C18 | H22 | 123.6° | 120.5° |
| N4 | C17 | C19 | H22 | 118.1° | 119.9° |
| N4 | C17 | C18 | O4 | 29.7° | 57.6° |
| N4 | C17 | C19 | C20 | 26.6° | 1.5° |
| N4 | C17 | C19 | H23 | 145.8° | 117.8° |
| N4 | C17 | C19 | H24 | 92.6° | 120.7° |
| C17 | N4 | C21 | C20 | 12.7° | 18.9° |
| C17 | N4 | C21 | H27 | 106.3° | 100.6° |
| C17 | N4 | C21 | H28 | 131.7° | 138.4° |
| N4 | C17 | C18 | N5 | 149.9° | 122.4° |
| C21 | N4 | C17 | C18 | 110.9° | 132.2° |
| C21 | N4 | C17 | C19 | 8.5° | 12.7° |
| C21 | N4 | C17 | H22 | 125.9° | 107.3° |
| N4 | C21 | C20 | C19 | 29.5° | 17.4° |
| N4 | C21 | C20 | H27 | 119.0° | 119.6° |
| N4 | C21 | C20 | H28 | 119.0° | 119.5° |
| N4 | C21 | C20 | H25 | 89.9° | 101.5° |
| N4 | C21 | C20 | H26 | 148.9° | 136.3° |
| N4 | C21 | H27 | H28 | 122.9° | 120.9° |
| C18 | C17 | C19 | H22 | 121.6° | 120.9° |
| C17 | C18 | O4 | N5 | 179.6° | 180.0° |
| C18 | C17 | C19 | C20 | 93.8° | 120.7° |
| C18 | C17 | C19 | H23 | 25.4° | 1.4° |
| C18 | C17 | C19 | H24 | 147.1° | 120.1° |
| C17 | C18 | N5 | C28 | 177.5° | 178.4° |
| C17 | C18 | N5 | H40 | 2.5° | 1.6° |
| C18 | C17 | N4 | C16 | 67.3° | 47.8° |
| C19 | C17 | C18 | O4 | 85.1° | 60.8° |
| C17 | C19 | C20 | H23 | 119.2° | 119.3° |
| C17 | C19 | C20 | H24 | 119.2° | 119.3° |
| C17 | C19 | H23 | H24 | 122.4° | 121.6° |
| C17 | C19 | C20 | C21 | 35.3° | 9.5° |
| C17 | C19 | C20 | H25 | 84.1° | 109.4° |
| C17 | C19 | C20 | H26 | 154.7° | 128.5° |
| C19 | C17 | N4 | C16 | 173.2° | 167.4° |
| C19 | C17 | C18 | N5 | 95.2° | 119.2° |
| H22 | C17 | C18 | O4 | 153.3° | 178.1° |
| H22 | C17 | C19 | C20 | 144.7° | 118.4° |
| H22 | C17 | C19 | H23 | 96.2° | 122.3° |
| H22 | C17 | C19 | H24 | 25.5° | 0.8° |
| H22 | C17 | N4 | C16 | 55.8° | 72.6° |
| H22 | C17 | C18 | N5 | 26.3° | 1.9° |
| O4 | C18 | N5 | C28 | 2.9° | 1.7° |
| O4 | C18 | N5 | H40 | 177.1° | 178.3° |
| C20 | C19 | H23 | H24 | 122.4° | 121.4° |
| C19 | C20 | C21 | H25 | 119.4° | 118.9° |
| C19 | C20 | C21 | H26 | 119.4° | 118.9° |
| C19 | C20 | H25 | H26 | 121.9° | 122.0° |
| C19 | C20 | C21 | H27 | 89.5° | 102.2° |
| C19 | C20 | C21 | H28 | 148.5° | 136.9° |
| H23 | C19 | C20 | C21 | 154.5° | 128.8° |
| H23 | C19 | C20 | H25 | 35.1° | 9.9° |
| H23 | C19 | C20 | H26 | 86.1° | 112.2° |
| H24 | C19 | C20 | C21 | 83.9° | 109.7° |
| H24 | C19 | C20 | H25 | 156.8° | 131.3° |
| H24 | C19 | C20 | H26 | 35.5° | 9.2° |
| C21 | C20 | H25 | H26 | 121.8° | 122.1° |
| C20 | C21 | H27 | H28 | 123.0° | 120.9° |
| C20 | C21 | N4 | C16 | 165.5° | 161.1° |
| H25 | C20 | C21 | H27 | 151.1° | 138.9° |
| H25 | C20 | C21 | H28 | 29.1° | 18.0° |
| H26 | C20 | C21 | H27 | 29.9° | 16.7° |
| H26 | C20 | C21 | H28 | 92.2° | 104.2° |
| H27 | C21 | N4 | C16 | 75.5° | 79.3° |
| H28 | C21 | N4 | C16 | 46.5° | 41.7° |
| C23 | C22 | C27 | C29 | 123.5° | 120.0° |
| C23 | C22 | C27 | H29 | 119.5° | 120.1° |
| C23 | C22 | C29 | H29 | 117.0° | 120.0° |
| C22 | C23 | C24 | H30 | 120.7° | 120.0° |
| C22 | C23 | C24 | H31 | 120.7° | 119.9° |
| C22 | C23 | H30 | H31 | 117.9° | 120.0° |
| C22 | C23 | C24 | C25 | 50.8° | 60.0° |
| C22 | C23 | C24 | H32 | 171.2° | 60.1° |
| C22 | C23 | C24 | H33 | 69.5° | 180.0° |
| C23 | C22 | C27 | C26 | 42.7° | 60.0° |
| C23 | C22 | C27 | H38 | 163.4° | 60.0° |
| C23 | C22 | C27 | H39 | 78.0° | 180.0° |
| C23 | C22 | C29 | C28 | 74.3° | 65.6° |
| C23 | C22 | C29 | H42 | 165.7° | 174.4° |
| C23 | C22 | C29 | H43 | 45.8° | 54.4° |
| C27 | C22 | C29 | H29 | 117.0° | 120.0° |
| C27 | C22 | C23 | C24 | 43.1° | 60.0° |
| C27 | C22 | C23 | H30 | 77.6° | 180.0° |
| C27 | C22 | C23 | H31 | 163.8° | 59.9° |
| C22 | C27 | C26 | C25 | 50.1° | 60.0° |
| C22 | C27 | C26 | H38 | 120.7° | 119.9° |
| C22 | C27 | C26 | H39 | 120.7° | 119.9° |
| C22 | C27 | C26 | H36 | 170.5° | 60.0° |
| C22 | C27 | C26 | H37 | 70.3° | 180.0° |
| C22 | C27 | H38 | H39 | 117.9° | 120.0° |
| C27 | C22 | C29 | C28 | 159.7° | 174.3° |
| C27 | C22 | C29 | H42 | 39.7° | 54.3° |
| C27 | C22 | C29 | H43 | 80.2° | 65.7° |
| C29 | C22 | C23 | C24 | 80.4° | 180.0° |
| C29 | C22 | C23 | H30 | 158.9° | 60.0° |
| C29 | C22 | C23 | H31 | 40.3° | 60.0° |
| C29 | C22 | C27 | C26 | 80.8° | 180.0° |
| C29 | C22 | C27 | H38 | 39.9° | 60.0° |
| C29 | C22 | C27 | H39 | 158.5° | 60.0° |
| C22 | C29 | C28 | N5 | 32.4° | 63.0° |
| C22 | C29 | C28 | H42 | 120.0° | 120.0° |
| C22 | C29 | C28 | H43 | 120.1° | 120.0° |
| C22 | C29 | C28 | C30 | 153.6° | 177.8° |
| C22 | C29 | C28 | H41 | 87.9° | 57.3° |
| C22 | C29 | H42 | H43 | 119.9° | 120.0° |
| H29 | C22 | C23 | C24 | 162.6° | 60.0° |
| H29 | C22 | C23 | H30 | 42.0° | 60.0° |
| H29 | C22 | C23 | H31 | 76.7° | 180.0° |
| H29 | C22 | C27 | C26 | 162.2° | 60.0° |
| H29 | C22 | C27 | H38 | 77.1° | 180.0° |
| H29 | C22 | C27 | H39 | 41.5° | 59.9° |
| H29 | C22 | C29 | C28 | 42.7° | 54.4° |
| H29 | C22 | C29 | H42 | 77.3° | 65.6° |
| H29 | C22 | C29 | H43 | 162.8° | 174.4° |
| C24 | C23 | H30 | H31 | 117.9° | 120.0° |
| C23 | C24 | C25 | H32 | 120.3° | 120.0° |
| C23 | C24 | C25 | H33 | 120.3° | 120.0° |
| C23 | C24 | H32 | H33 | 118.9° | 119.9° |
| C23 | C24 | C25 | C26 | 57.5° | 60.0° |
| C23 | C24 | C25 | H34 | 62.6° | 180.0° |
| C23 | C24 | C25 | H35 | 177.7° | 60.0° |
| H30 | C23 | C24 | C25 | 69.8° | 180.0° |
| H30 | C23 | C24 | H32 | 50.5° | 60.0° |
| H30 | C23 | C24 | H33 | 169.8° | 60.0° |
| H31 | C23 | C24 | C25 | 171.5° | 59.9° |
| H31 | C23 | C24 | H32 | 68.1° | 180.0° |
| H31 | C23 | C24 | H33 | 51.2° | 60.1° |
| C25 | C24 | H32 | H33 | 119.0° | 120.0° |
| C24 | C25 | C26 | H34 | 120.1° | 120.0° |
| C24 | C25 | C26 | H35 | 120.2° | 120.0° |
| C24 | C25 | H34 | H35 | 119.5° | 120.0° |
| C24 | C25 | C26 | C27 | 57.2° | 60.0° |
| C24 | C25 | C26 | H36 | 177.6° | 60.0° |
| C24 | C25 | C26 | H37 | 63.2° | 180.0° |
| H32 | C24 | C25 | C26 | 177.9° | 60.0° |
| H32 | C24 | C25 | H34 | 57.7° | 60.0° |
| H32 | C24 | C25 | H35 | 61.9° | 180.0° |
| H33 | C24 | C25 | C26 | 62.8° | 180.0° |
| H33 | C24 | C25 | H34 | 177.1° | 60.0° |
| H33 | C24 | C25 | H35 | 57.4° | 60.0° |
| C26 | C25 | H34 | H35 | 119.6° | 120.0° |
| C25 | C26 | C27 | H36 | 120.4° | 120.1° |
| C25 | C26 | C27 | H37 | 120.4° | 120.0° |
| C25 | C26 | H36 | H37 | 118.8° | 120.0° |
| C25 | C26 | C27 | H38 | 170.8° | 59.9° |
| C25 | C26 | C27 | H39 | 70.6° | 180.0° |
| H34 | C25 | C26 | C27 | 62.9° | 180.0° |
| H34 | C25 | C26 | H36 | 57.5° | 60.0° |
| H34 | C25 | C26 | H37 | 176.7° | 60.0° |
| H35 | C25 | C26 | C27 | 177.4° | 59.9° |
| H35 | C25 | C26 | H36 | 62.2° | 180.0° |
| H35 | C25 | C26 | H37 | 57.0° | 60.0° |
| C27 | C26 | H36 | H37 | 118.9° | 119.9° |
| C26 | C27 | H38 | H39 | 117.9° | 120.1° |
| H36 | C26 | C27 | H38 | 68.8° | 180.0° |
| H36 | C26 | C27 | H39 | 49.8° | 59.9° |
| H37 | C26 | C27 | H38 | 50.4° | 60.1° |
| H37 | C26 | C27 | H39 | 169.0° | 60.1° |
| C28 | N5 | H40 | C18 | 180.0° | 180.0° |
| N5 | C28 | C29 | C30 | 121.2° | 119.2° |
| N5 | C28 | C29 | H41 | 120.3° | 120.3° |
| N5 | C28 | C30 | H41 | 120.3° | 119.8° |
| N5 | C28 | C29 | H42 | 87.7° | 57.0° |
| N5 | C28 | C29 | H43 | 152.5° | 177.0° |
| N5 | C28 | C30 | O5 | 52.5° | 4.9° |
| N5 | C28 | C30 | N6 | 127.0° | 175.2° |
| H40 | N5 | C28 | C29 | 30.4° | 54.1° |
| H40 | N5 | C28 | C30 | 90.6° | 65.7° |
| H40 | N5 | C28 | H41 | 149.9° | 174.4° |
| C29 | C28 | C30 | H41 | 118.6° | 120.4° |
| C28 | C29 | H42 | H43 | 119.9° | 120.0° |
| C29 | C28 | C30 | O5 | 68.7° | 114.9° |
| C29 | C28 | N5 | C18 | 149.6° | 125.9° |
| C29 | C28 | C30 | N6 | 111.8° | 65.0° |
| C30 | C28 | C29 | H42 | 33.5° | 62.2° |
| C30 | C28 | C29 | H43 | 86.4° | 57.8° |
| C28 | C30 | O5 | N6 | 179.5° | 179.9° |
| C28 | C30 | N6 | C31 | 174.6° | 179.4° |
| C28 | C30 | N6 | H44 | 5.4° | 0.6° |
| C30 | C28 | N5 | C18 | 89.4° | 114.4° |
| H41 | C28 | C29 | H42 | 152.1° | 177.3° |
| H41 | C28 | C29 | H43 | 32.2° | 62.6° |
| H41 | C28 | C30 | O5 | 172.8° | 124.7° |
| H41 | C28 | N5 | C18 | 30.1° | 5.5° |
| H41 | C28 | C30 | N6 | 6.7° | 55.4° |
| O5 | C30 | N6 | C31 | 5.9° | 0.6° |
| O5 | C30 | N6 | H44 | 174.1° | 179.4° |
| C31 | N6 | H44 | C30 | 180.0° | 180.0° |
| N6 | C31 | C32 | C33 | 123.1° | 119.8° |
| N6 | C31 | C32 | H45 | 119.7° | 119.7° |
| N6 | C31 | C33 | H45 | 118.1° | 120.5° |
| N6 | C31 | C32 | O6 | 143.2° | 27.3° |
| N6 | C31 | C33 | C34 | 66.5° | 65.0° |
| N6 | C31 | C33 | H46 | 54.0° | 55.0° |
| N6 | C31 | C33 | H47 | 173.0° | 175.0° |
| N6 | C31 | C32 | N8 | 37.4° | 152.7° |
| H44 | N6 | C31 | C32 | 66.9° | 105.9° |
| H44 | N6 | C31 | C33 | 56.4° | 13.8° |
| H44 | N6 | C31 | H45 | 173.9° | 134.4° |
| C32 | C31 | C33 | H45 | 117.2° | 120.4° |
| C31 | C32 | O6 | N8 | 179.3° | 179.9° |
| C32 | C31 | C33 | C34 | 168.8° | 175.9° |
| C32 | C31 | C33 | H46 | 70.7° | 64.1° |
| C32 | C31 | C33 | H47 | 48.3° | 55.9° |
| C31 | C32 | N8 | C42 | 175.0° | 180.0° |
| C31 | C32 | N8 | H54 | 5.0° | 0.1° |
| C32 | C31 | N6 | C30 | 113.1° | 74.1° |
| C33 | C31 | C32 | O6 | 93.7° | 92.5° |
| C31 | C33 | C34 | H46 | 120.5° | 120.0° |
| C31 | C33 | C34 | H47 | 120.5° | 120.0° |
| C31 | C33 | H46 | H47 | 118.5° | 120.0° |
| C31 | C33 | C34 | C35 | 88.1° | 95.0° |
| C31 | C33 | C34 | C36 | 91.3° | 84.7° |
| C33 | C31 | N6 | C30 | 123.6° | 166.2° |
| C33 | C31 | C32 | N8 | 85.7° | 87.6° |
| H45 | C31 | C32 | O6 | 23.6° | 147.0° |
| H45 | C31 | C33 | C34 | 51.6° | 55.5° |
| H45 | C31 | C33 | H46 | 172.1° | 175.5° |
| H45 | C31 | C33 | H47 | 68.9° | 64.5° |
| H45 | C31 | N6 | C30 | 6.1° | 45.6° |
| H45 | C31 | C32 | N8 | 157.1° | 33.0° |
| O6 | C32 | N8 | C42 | 5.7° | 0.1° |
| O6 | C32 | N8 | H54 | 174.3° | 179.9° |
| C34 | C33 | H46 | H47 | 118.5° | 120.0° |
| C33 | C34 | C35 | C36 | 179.5° | 179.7° |
| C33 | C34 | C35 | N7 | 179.7° | 180.0° |
| C33 | C34 | C35 | H48 | 0.2° | 0.0° |
| C33 | C34 | C36 | C37 | 179.7° | 180.0° |
| C33 | C34 | C36 | C38 | 0.4° | 0.1° |
| H46 | C33 | C34 | C35 | 151.4° | 145.0° |
| H46 | C33 | C34 | C36 | 29.2° | 35.3° |
| H47 | C33 | C34 | C35 | 32.4° | 25.0° |
| H47 | C33 | C34 | C36 | 148.2° | 155.3° |
| C34 | C35 | N7 | H48 | 180.0° | 179.9° |
| C35 | C34 | C36 | C37 | 0.2° | 0.3° |
| C35 | C34 | C36 | C38 | 179.9° | 179.8° |
| C34 | C35 | N7 | C37 | 0.2° | 0.1° |
| C34 | C35 | N7 | H49 | 179.9° | 180.0° |
| C36 | C34 | C35 | N7 | 0.2° | 0.2° |
| C36 | C34 | C35 | H48 | 179.8° | 179.7° |
| C34 | C36 | C37 | C38 | 179.9° | 179.9° |
| C34 | C36 | C37 | N7 | 0.1° | 0.2° |
| C34 | C36 | C37 | C39 | 179.8° | 180.0° |
| C34 | C36 | C38 | C40 | 179.8° | 179.9° |
| C34 | C36 | C38 | H50 | 0.2° | 0.1° |
| C35 | N7 | C37 | C36 | 0.0° | 0.1° |
| C35 | N7 | C37 | H49 | 180.0° | 179.9° |
| C35 | N7 | C37 | C39 | 180.0° | 179.9° |
| H48 | C35 | N7 | C37 | 179.8° | 179.8° |
| H48 | C35 | N7 | H49 | 0.2° | 0.1° |
| C36 | C37 | N7 | C39 | 179.9° | 179.8° |
| C36 | C37 | N7 | H49 | 180.0° | 179.9° |
| C37 | C36 | C38 | C40 | 0.1° | 0.0° |
| C37 | C36 | C38 | H50 | 179.9° | 180.0° |
| C36 | C37 | C39 | C41 | 0.1° | 0.0° |
| C36 | C37 | C39 | H51 | 180.0° | 180.0° |
| C38 | C36 | C37 | N7 | 180.0° | 179.9° |
| C38 | C36 | C37 | C39 | 0.1° | 0.0° |
| C36 | C38 | C40 | H50 | 180.0° | 180.0° |
| C36 | C38 | C40 | C41 | 0.1° | 0.1° |
| C36 | C38 | C40 | H52 | 179.9° | 179.9° |
| N7 | C37 | C39 | C41 | 180.0° | 179.8° |
| N7 | C37 | C39 | H51 | 0.0° | 0.2° |
| H49 | N7 | C37 | C39 | 0.0° | 0.0° |
| C37 | C39 | C41 | H51 | 180.0° | 180.0° |
| C37 | C39 | C41 | C40 | 0.1° | 0.1° |
| C37 | C39 | C41 | H53 | 179.9° | 179.9° |
| C38 | C40 | C41 | C39 | 0.1° | 0.1° |
| C38 | C40 | C41 | H52 | 180.0° | 179.8° |
| C38 | C40 | C41 | H53 | 179.9° | 179.9° |
| H50 | C38 | C40 | C41 | 179.9° | 179.9° |
| H50 | C38 | C40 | H52 | 0.1° | 0.1° |
| C39 | C41 | C40 | H53 | 180.0° | 180.0° |
| C39 | C41 | C40 | H52 | 179.9° | 180.0° |
| H51 | C39 | C41 | C40 | 180.0° | 179.9° |
| H51 | C39 | C41 | H53 | 0.1° | 0.0° |
| H52 | C40 | C41 | H53 | 0.1° | 0.1° |
| C42 | N8 | H54 | C32 | 180.0° | 179.9° |
| N8 | C42 | C43 | C44 | 123.2° | 119.8° |
| N8 | C42 | C43 | H55 | 119.1° | 119.8° |
| N8 | C42 | C44 | H55 | 119.5° | 120.3° |
| N8 | C42 | C43 | O7 | 40.6° | 72.6° |
| N8 | C42 | C44 | C45 | 75.8° | 169.6° |
| N8 | C42 | C44 | H56 | 45.0° | 49.7° |
| N8 | C42 | C44 | H57 | 163.4° | 70.3° |
| N8 | C42 | C43 | N3 | 139.8° | 107.3° |
| H54 | N8 | C42 | C43 | 45.4° | 84.5° |
| H54 | N8 | C42 | C44 | 77.1° | 155.7° |
| H54 | N8 | C42 | H55 | 163.9° | 35.3° |
| C43 | C42 | C44 | H55 | 117.8° | 120.4° |
| C42 | C43 | O7 | N3 | 179.6° | 180.0° |
| C43 | C42 | C44 | C45 | 161.5° | 71.1° |
| C43 | C42 | C44 | H56 | 77.7° | 169.0° |
| C43 | C42 | C44 | H57 | 40.7° | 48.9° |
| C43 | C42 | N8 | C32 | 134.6° | 95.4° |
| C44 | C42 | C43 | O7 | 82.6° | 167.6° |
| C42 | C44 | C45 | H56 | 120.8° | 120.0° |
| C42 | C44 | C45 | H57 | 120.8° | 120.0° |
| C42 | C44 | H56 | H57 | 117.5° | 120.0° |
| C42 | C44 | C45 | C46 | 86.5° | 180.0° |
| C42 | C44 | C45 | H58 | 153.2° | 60.0° |
| C42 | C44 | C45 | H59 | 33.8° | 60.0° |
| C44 | C42 | C43 | N3 | 97.0° | 12.4° |
| C44 | C42 | N8 | C32 | 102.9° | 24.4° |
| H55 | C42 | C43 | O7 | 159.7° | 47.1° |
| H55 | C42 | C44 | C45 | 43.7° | 49.3° |
| H55 | C42 | C44 | H56 | 164.5° | 70.6° |
| H55 | C42 | C44 | H57 | 77.1° | 169.3° |
| H55 | C42 | C43 | N3 | 20.7° | 132.9° |
| H55 | C42 | N8 | C32 | 16.1° | 144.8° |
| C45 | C44 | H56 | H57 | 117.5° | 120.0° |
| C44 | C45 | C46 | H58 | 120.3° | 120.0° |
| C44 | C45 | C46 | H59 | 120.3° | 120.0° |
| C44 | C45 | H58 | H59 | 119.0° | 120.0° |
| C44 | C45 | C46 | N9 | 51.3° | 180.0° |
| C44 | C45 | C46 | H60 | 171.6° | 60.0° |
| C44 | C45 | C46 | H61 | 69.0° | 60.0° |
| H56 | C44 | C45 | C46 | 34.3° | 60.0° |
| H56 | C44 | C45 | H58 | 86.0° | 179.9° |
| H56 | C44 | C45 | H59 | 154.6° | 60.0° |
| H57 | C44 | C45 | C46 | 152.7° | 60.0° |
| H57 | C44 | C45 | H58 | 32.4° | 60.0° |
| H57 | C44 | C45 | H59 | 87.0° | 180.0° |
| C46 | C45 | H58 | H59 | 119.0° | 120.0° |
| C45 | C46 | N9 | H60 | 120.3° | 120.0° |
| C45 | C46 | N9 | H61 | 120.3° | 120.1° |
| C45 | C46 | H60 | H61 | 119.1° | 120.1° |
| C45 | C46 | N9 | C47 | 87.6° | 180.0° |
| C45 | C46 | N9 | H62 | 92.4° | 0.1° |
| H58 | C45 | C46 | N9 | 69.0° | 60.0° |
| H58 | C45 | C46 | H60 | 51.3° | 180.0° |
| H58 | C45 | C46 | H61 | 170.7° | 60.0° |
| H59 | C45 | C46 | N9 | 171.6° | 60.0° |
| H59 | C45 | C46 | H60 | 68.1° | 59.9° |
| H59 | C45 | C46 | H61 | 51.3° | 180.0° |
| N9 | C46 | H60 | H61 | 119.0° | 120.0° |
| C46 | N9 | C47 | H62 | 180.0° | 179.9° |
| C46 | N9 | C47 | N10 | 180.0° | 0.0° |
| C46 | N9 | C47 | N11 | 0.4° | 180.0° |
| H60 | C46 | N9 | C47 | 32.7° | 60.1° |
| H60 | C46 | N9 | H62 | 147.3° | 120.0° |
| H61 | C46 | N9 | C47 | 152.1° | 59.9° |
| H61 | C46 | N9 | H62 | 28.0° | 120.0° |
| N9 | C47 | N10 | N11 | 179.6° | 180.0° |
| N9 | C47 | N10 | H63 | 179.6° | 0.0° |
| N9 | C47 | N10 | H64 | 0.4° | 180.0° |
| N9 | C47 | N11 | H65 | 179.6° | 180.0° |
| N9 | C47 | N11 | H66 | 0.4° | 0.0° |
| H62 | N9 | C47 | N10 | 0.0° | 179.9° |
| H62 | N9 | C47 | N11 | 179.6° | 0.1° |
| C47 | N10 | H63 | H64 | 180.0° | 180.0° |
| N10 | C47 | N11 | H65 | 0.0° | 0.0° |
| N10 | C47 | N11 | H66 | 180.0° | 180.0° |
| N11 | C47 | N10 | H63 | 0.0° | 180.0° |
| N11 | C47 | N10 | H64 | 180.0° | 0.0° |
| C47 | N11 | H65 | H66 | 180.0° | 180.0° |
