PRD_002603
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | C6 | sing | 1.51Å | 1.50Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | N2 | sing | 1.46Å | 1.44Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | C5 | sing | 1.37Å | 1.33Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C5 | N3 | sing | 1.33Å | 1.37Å | |
| C5 | N4 | doub | 1.33Å | 1.33Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C6 | O1 | doub | 1.21Å | 1.27Å | |
| N5 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.48Å | |
| C7 | C11 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | N6 | sing | 1.47Å | 1.52Å | |
| C11 | O2 | doub | 1.21Å | 1.28Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å | |
| N6 | H23 | sing | 1.01Å | 1.00Å | |
| N6 | H24 | sing | 1.01Å | 1.00Å | |
| N7 | C12 | sing | 1.46Å | 1.46Å | |
| N7 | H25 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | H26 | sing | 1.09Å | 1.10Å | |
| C13 | O3 | doub | 1.21Å | 1.29Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å | |
| C14 | H28 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H29 | sing | 1.08Å | 1.08Å | |
| C17 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | H30 | sing | 1.08Å | 1.08Å | |
| C18 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | H31 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | H32 | sing | 1.08Å | 1.08Å | |
| C20 | H33 | sing | 1.08Å | 1.08Å | |
| N8 | C21 | sing | 1.47Å | 1.46Å | |
| N8 | H34 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C21 | C23 | sing | 1.53Å | 1.52Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | O4 | doub | 1.21Å | 1.29Å | |
| C23 | O5 | sing | 1.45Å | 1.42Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| N9 | C25 | sing | 1.48Å | 1.46Å | |
| N9 | H40 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.51Å | 1.49Å | |
| C25 | C27 | sing | 1.53Å | 1.55Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | O6 | doub | 1.21Å | 1.29Å | |
| C27 | C28 | sing | 1.51Å | 1.49Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | O7 | doub | 1.21Å | 1.27Å | |
| C28 | N10 | sing | 1.35Å | 1.37Å | |
| N10 | H44 | sing | 0.97Å | 1.00Å | |
| N10 | H45 | sing | 0.97Å | 1.00Å | |
| N11 | C29 | sing | 1.48Å | 1.46Å | |
| N11 | H46 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.53Å | 1.50Å | |
| C29 | C34 | sing | 1.51Å | 1.52Å | |
| C29 | H47 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.53Å | 1.50Å | |
| C30 | H48 | sing | 1.09Å | 1.10Å | |
| C30 | H49 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.53Å | 1.54Å | |
| C31 | H50 | sing | 1.09Å | 1.10Å | |
| C31 | H51 | sing | 1.09Å | 1.10Å | |
| C32 | N12 | sing | 1.47Å | 1.45Å | |
| C32 | H52 | sing | 1.09Å | 1.10Å | |
| C32 | H53 | sing | 1.09Å | 1.10Å | |
| N12 | C33 | sing | 1.37Å | 1.36Å | |
| N12 | H54 | sing | 0.97Å | 1.00Å | |
| C33 | N13 | sing | 1.33Å | 1.37Å | |
| C33 | N14 | doub | 1.33Å | 1.34Å | |
| N13 | H55 | sing | 0.97Å | 1.00Å | |
| N13 | H56 | sing | 0.97Å | 1.00Å | |
| N14 | H57 | sing | 0.97Å | 1.00Å | |
| N14 | H58 | sing | 0.97Å | 1.00Å | |
| C34 | O8 | doub | 1.21Å | 1.26Å | |
| N15 | C35 | sing | 1.48Å | 1.48Å | |
| N15 | H59 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.53Å | 1.54Å | |
| C35 | C40 | sing | 1.51Å | 1.52Å | |
| C35 | H60 | sing | 1.09Å | 1.10Å | |
| C36 | C37 | sing | 1.53Å | 1.53Å | |
| C36 | H61 | sing | 1.09Å | 1.10Å | |
| C36 | H62 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.53Å | 1.52Å | |
| C37 | H63 | sing | 1.09Å | 1.10Å | |
| C37 | H64 | sing | 1.09Å | 1.10Å | |
| C38 | N16 | sing | 1.47Å | 1.46Å | |
| C38 | H65 | sing | 1.09Å | 1.10Å | |
| C38 | H66 | sing | 1.09Å | 1.10Å | |
| N16 | C39 | sing | 1.37Å | 1.36Å | |
| N16 | H67 | sing | 0.97Å | 1.00Å | |
| C39 | N17 | sing | 1.33Å | 1.36Å | |
| C39 | N18 | doub | 1.33Å | 1.38Å | |
| N17 | H68 | sing | 0.97Å | 1.00Å | |
| N17 | H69 | sing | 0.97Å | 1.00Å | |
| N18 | H70 | sing | 0.97Å | 1.00Å | |
| N18 | H71 | sing | 0.97Å | 1.00Å | |
| C40 | O9 | doub | 1.21Å | 1.26Å | |
| N19 | C41 | sing | 1.48Å | 1.49Å | |
| N19 | H72 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.51Å | 1.55Å | |
| C41 | C43 | sing | 1.53Å | 1.55Å | |
| C41 | H73 | sing | 1.09Å | 1.10Å | |
| C42 | O10 | doub | 1.21Å | 1.27Å | |
| C43 | O11 | sing | 1.43Å | 1.46Å | |
| C43 | C44 | sing | 1.53Å | 1.52Å | |
| C43 | H74 | sing | 1.09Å | 1.10Å | |
| O11 | H75 | sing | 0.97Å | 0.95Å | |
| C44 | H76 | sing | 1.09Å | 1.10Å | |
| C44 | H77 | sing | 1.09Å | 1.10Å | |
| C44 | H78 | sing | 1.09Å | 1.10Å | |
| N20 | C45 | sing | 1.48Å | 1.46Å | |
| N20 | H79 | sing | 0.97Å | 1.00Å | |
| C45 | C46 | sing | 1.51Å | 1.50Å | |
| C45 | C47 | sing | 1.53Å | 1.52Å | |
| C45 | H80 | sing | 1.09Å | 1.10Å | |
| C46 | O12 | doub | 1.21Å | 1.26Å | |
| C47 | C48 | sing | 1.51Å | 1.49Å | |
| C47 | H81 | sing | 1.09Å | 1.10Å | |
| C47 | H82 | sing | 1.09Å | 1.10Å | |
| C48 | N21 | sing | 1.34Å | 1.36Å | Aromatic |
| C48 | C49 | doub | 1.35Å | 1.36Å | Aromatic |
| N21 | C50 | doub | 1.31Å | 1.36Å | Aromatic |
| N21 | H83 | sing | 0.97Å | 1.00Å | |
| C49 | N22 | sing | 1.37Å | 1.36Å | Aromatic |
| C49 | H84 | sing | 1.08Å | 1.08Å | |
| C50 | N22 | sing | 1.35Å | 1.35Å | Aromatic |
| C50 | H85 | sing | 1.08Å | 1.08Å | |
| N22 | H86 | sing | 0.97Å | 1.00Å | |
| C6 | N5 | sing | 1.35Å | 1.34Å | |
| C11 | N7 | sing | 1.35Å | 1.34Å | |
| C13 | N8 | sing | 1.35Å | 1.35Å | |
| C22 | N9 | sing | 1.37Å | 1.35Å | |
| O5 | C46 | sing | 1.34Å | 1.27Å | |
| C26 | N11 | sing | 1.36Å | 1.35Å | |
| C34 | N15 | sing | 1.37Å | 1.38Å | |
| C40 | N19 | sing | 1.36Å | 1.35Å | |
| C42 | N20 | sing | 1.37Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 107.6° | 109.5° |
| N1 | C1 | C6 | 107.0° | 109.5° |
| N1 | C1 | H3 | 110.8° | 109.5° |
| H1 | N1 | H2 | 109.4° | 110.9° |
| C2 | C1 | C6 | 111.1° | 109.5° |
| C2 | C1 | H3 | 110.0° | 109.4° |
| C1 | C2 | C3 | 105.2° | 109.5° |
| C1 | C2 | H4 | 110.5° | 109.5° |
| C1 | C2 | H5 | 110.5° | 109.5° |
| C6 | C1 | H3 | 110.2° | 109.5° |
| C1 | C6 | O1 | 118.9° | 120.0° |
| C1 | C6 | N5 | 120.4° | 120.0° |
| C3 | C2 | H4 | 110.5° | 109.5° |
| C3 | C2 | H5 | 110.5° | 109.5° |
| C2 | C3 | C4 | 110.4° | 109.4° |
| C2 | C3 | H6 | 109.3° | 109.5° |
| C2 | C3 | H7 | 109.2° | 109.5° |
| H4 | C2 | H5 | 109.4° | 109.5° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | C3 | H7 | 109.2° | 109.5° |
| C3 | C4 | N2 | 106.4° | 109.4° |
| C3 | C4 | H8 | 110.3° | 109.4° |
| C3 | C4 | H9 | 110.3° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| N2 | C4 | H8 | 110.3° | 109.4° |
| N2 | C4 | H9 | 110.2° | 109.6° |
| C4 | N2 | C5 | 123.3° | 120.0° |
| C4 | N2 | H10 | 118.3° | 120.0° |
| H8 | C4 | H9 | 109.4° | 109.5° |
| C5 | N2 | H10 | 118.3° | 120.0° |
| N2 | C5 | N3 | 117.5° | 120.0° |
| N2 | C5 | N4 | 122.0° | 120.0° |
| N3 | C5 | N4 | 119.8° | 120.0° |
| C5 | N3 | H11 | 120.0° | 120.0° |
| C5 | N3 | H12 | 120.0° | 120.0° |
| C5 | N4 | H13 | 120.0° | 120.0° |
| C5 | N4 | H14 | 120.0° | 120.0° |
| H11 | N3 | H12 | 120.0° | 120.0° |
| H13 | N4 | H14 | 120.0° | 119.9° |
| O1 | C6 | N5 | 120.7° | 120.0° |
| N5 | C7 | C8 | 107.5° | 109.5° |
| N5 | C7 | C11 | 109.0° | 109.5° |
| C7 | N5 | H15 | 119.8° | 119.9° |
| N5 | C7 | H16 | 110.5° | 109.5° |
| C7 | N5 | C6 | 120.5° | 120.0° |
| C8 | C7 | C11 | 109.8° | 109.5° |
| C7 | C8 | C9 | 105.5° | 109.5° |
| C8 | C7 | H16 | 110.1° | 109.5° |
| C7 | C8 | H17 | 110.4° | 109.4° |
| C7 | C8 | H18 | 110.5° | 109.5° |
| C7 | C11 | O2 | 119.6° | 120.0° |
| C11 | C7 | H16 | 109.9° | 109.5° |
| C7 | C11 | N7 | 118.7° | 120.0° |
| C8 | C9 | C10 | 108.8° | 109.5° |
| C9 | C8 | H17 | 110.5° | 109.5° |
| C9 | C8 | H18 | 110.5° | 109.5° |
| C8 | C9 | H19 | 109.7° | 109.5° |
| C8 | C9 | H20 | 109.7° | 109.5° |
| C9 | C10 | N6 | 109.1° | 109.5° |
| C10 | C9 | H19 | 109.6° | 109.5° |
| C10 | C9 | H20 | 109.6° | 109.5° |
| C9 | C10 | H21 | 109.5° | 109.4° |
| C9 | C10 | H22 | 109.5° | 109.5° |
| N6 | C10 | H21 | 109.6° | 109.5° |
| N6 | C10 | H22 | 109.6° | 109.5° |
| C10 | N6 | H23 | 109.5° | 111.0° |
| C10 | N6 | H24 | 109.5° | 111.0° |
| O2 | C11 | N7 | 121.6° | 120.0° |
| H15 | N5 | C6 | 119.7° | 120.0° |
| H17 | C8 | H18 | 109.5° | 109.5° |
| H19 | C9 | H20 | 109.5° | 109.4° |
| H21 | C10 | H22 | 109.5° | 109.5° |
| H23 | N6 | H24 | 109.5° | 111.0° |
| C12 | N7 | H25 | 119.2° | 120.0° |
| N7 | C12 | C13 | 104.1° | 109.5° |
| N7 | C12 | C14 | 107.7° | 109.5° |
| N7 | C12 | H26 | 112.5° | 109.5° |
| C12 | N7 | C11 | 121.6° | 120.0° |
| H25 | N7 | C11 | 119.2° | 120.0° |
| C13 | C12 | C14 | 108.9° | 109.5° |
| C13 | C12 | H26 | 112.0° | 109.4° |
| C12 | C13 | O3 | 116.3° | 120.0° |
| C12 | C13 | N8 | 122.2° | 120.0° |
| C14 | C12 | H26 | 111.3° | 109.5° |
| C12 | C14 | C15 | 111.2° | 109.5° |
| C12 | C14 | H27 | 109.0° | 109.4° |
| C12 | C14 | H28 | 109.0° | 109.4° |
| O3 | C13 | N8 | 121.5° | 120.0° |
| C15 | C14 | H27 | 109.1° | 109.5° |
| C15 | C14 | H28 | 109.1° | 109.5° |
| C14 | C15 | C16 | 119.0° | 120.0° |
| C14 | C15 | C17 | 121.0° | 120.1° |
| H27 | C14 | H28 | 109.5° | 109.5° |
| C16 | C15 | C17 | 120.0° | 119.9° |
| C15 | C16 | C18 | 120.8° | 120.0° |
| C15 | C16 | H29 | 119.6° | 120.0° |
| C15 | C17 | C19 | 118.6° | 120.0° |
| C15 | C17 | H30 | 120.7° | 120.0° |
| C18 | C16 | H29 | 119.6° | 120.0° |
| C16 | C18 | C20 | 120.1° | 120.0° |
| C16 | C18 | H31 | 119.9° | 120.0° |
| C19 | C17 | H30 | 120.7° | 120.0° |
| C17 | C19 | C20 | 121.9° | 120.0° |
| C17 | C19 | H32 | 119.0° | 120.0° |
| C20 | C18 | H31 | 120.0° | 120.0° |
| C18 | C20 | C19 | 118.6° | 120.0° |
| C18 | C20 | H33 | 120.7° | 120.0° |
| C20 | C19 | H32 | 119.0° | 120.0° |
| C19 | C20 | H33 | 120.7° | 120.0° |
| C21 | N8 | H34 | 120.8° | 120.0° |
| N8 | C21 | C22 | 109.9° | 109.5° |
| N8 | C21 | C23 | 107.1° | 109.5° |
| N8 | C21 | H35 | 110.7° | 109.5° |
| C21 | N8 | C13 | 118.3° | 120.0° |
| H34 | N8 | C13 | 120.9° | 120.0° |
| C22 | C21 | C23 | 109.5° | 109.5° |
| C22 | C21 | H35 | 109.9° | 109.4° |
| C21 | C22 | O4 | 119.7° | 120.7° |
| C21 | C22 | N9 | 121.2° | 118.6° |
| C23 | C21 | H35 | 109.7° | 109.4° |
| C21 | C23 | O5 | 107.2° | 109.5° |
| C21 | C23 | C24 | 111.9° | 109.4° |
| C21 | C23 | H36 | 109.9° | 109.5° |
| O4 | C22 | N9 | 118.9° | 120.7° |
| O5 | C23 | C24 | 106.6° | 109.4° |
| O5 | C23 | H36 | 111.4° | 109.5° |
| C23 | O5 | C46 | 121.5° | 117.0° |
| C24 | C23 | H36 | 109.7° | 109.5° |
| C23 | C24 | H37 | 109.5° | 109.5° |
| C23 | C24 | H38 | 109.5° | 109.5° |
| C23 | C24 | H39 | 109.5° | 109.5° |
| H37 | C24 | H38 | 109.4° | 109.5° |
| H37 | C24 | H39 | 109.5° | 109.5° |
| H38 | C24 | H39 | 109.5° | 109.4° |
| C25 | N9 | H40 | 121.1° | 122.5° |
| N9 | C25 | C26 | 107.4° | 108.6° |
| N9 | C25 | C27 | 113.3° | 109.6° |
| N9 | C25 | H41 | 109.2° | 109.6° |
| C25 | N9 | C22 | 117.8° | 115.0° |
| H40 | N9 | C22 | 121.1° | 122.6° |
| C26 | C25 | C27 | 110.1° | 109.6° |
| C26 | C25 | H41 | 108.8° | 109.6° |
| C25 | C26 | O6 | 121.2° | 120.5° |
| C25 | C26 | N11 | 117.6° | 119.0° |
| C27 | C25 | H41 | 108.0° | 109.7° |
| C25 | C27 | C28 | 108.8° | 109.5° |
| C25 | C27 | H42 | 109.6° | 109.5° |
| C25 | C27 | H43 | 109.7° | 109.5° |
| O6 | C26 | N11 | 121.2° | 120.5° |
| C28 | C27 | H42 | 109.7° | 109.5° |
| C28 | C27 | H43 | 109.6° | 109.5° |
| C27 | C28 | O7 | 118.8° | 120.0° |
| C27 | C28 | N10 | 118.2° | 120.0° |
| H42 | C27 | H43 | 109.5° | 109.5° |
| O7 | C28 | N10 | 123.0° | 120.0° |
| C28 | N10 | H44 | 120.0° | 120.0° |
| C28 | N10 | H45 | 120.0° | 119.9° |
| H44 | N10 | H45 | 120.0° | 120.0° |
| C29 | N11 | H46 | 119.8° | 121.8° |
| N11 | C29 | C30 | 104.4° | 109.6° |
| N11 | C29 | C34 | 111.6° | 108.8° |
| N11 | C29 | H47 | 111.4° | 109.6° |
| C29 | N11 | C26 | 120.3° | 116.4° |
| H46 | N11 | C26 | 119.8° | 121.8° |
| C30 | C29 | C34 | 108.0° | 109.6° |
| C30 | C29 | H47 | 110.8° | 109.6° |
| C29 | C30 | C31 | 112.7° | 109.5° |
| C29 | C30 | H48 | 108.6° | 109.5° |
| C29 | C30 | H49 | 108.6° | 109.5° |
| C34 | C29 | H47 | 110.5° | 109.6° |
| C29 | C34 | O8 | 118.5° | 120.7° |
| C29 | C34 | N15 | 121.0° | 118.7° |
| C31 | C30 | H48 | 108.7° | 109.5° |
| C31 | C30 | H49 | 108.7° | 109.4° |
| C30 | C31 | C32 | 106.4° | 109.5° |
| C30 | C31 | H50 | 110.2° | 109.5° |
| C30 | C31 | H51 | 110.2° | 109.5° |
| H48 | C30 | H49 | 109.5° | 109.5° |
| C32 | C31 | H50 | 110.2° | 109.5° |
| C32 | C31 | H51 | 110.3° | 109.5° |
| C31 | C32 | N12 | 104.8° | 109.5° |
| C31 | C32 | H52 | 110.6° | 109.5° |
| C31 | C32 | H53 | 110.6° | 109.5° |
| H50 | C31 | H51 | 109.4° | 109.5° |
| N12 | C32 | H52 | 110.6° | 109.5° |
| N12 | C32 | H53 | 110.7° | 109.5° |
| C32 | N12 | C33 | 120.7° | 120.0° |
| C32 | N12 | H54 | 119.6° | 120.0° |
| H52 | C32 | H53 | 109.5° | 109.5° |
| C33 | N12 | H54 | 119.6° | 120.0° |
| N12 | C33 | N13 | 123.2° | 120.1° |
| N12 | C33 | N14 | 116.4° | 120.0° |
| N13 | C33 | N14 | 120.3° | 120.0° |
| C33 | N13 | H55 | 120.0° | 120.0° |
| C33 | N13 | H56 | 120.0° | 120.1° |
| C33 | N14 | H57 | 120.0° | 120.0° |
| C33 | N14 | H58 | 120.0° | 120.0° |
| H55 | N13 | H56 | 120.0° | 119.9° |
| H57 | N14 | H58 | 120.0° | 120.0° |
| O8 | C34 | N15 | 120.5° | 120.7° |
| C35 | N15 | H59 | 119.0° | 122.6° |
| N15 | C35 | C36 | 108.6° | 109.6° |
| N15 | C35 | C40 | 111.7° | 108.6° |
| N15 | C35 | H60 | 109.5° | 109.7° |
| C35 | N15 | C34 | 122.0° | 114.9° |
| H59 | N15 | C34 | 119.0° | 122.5° |
| C36 | C35 | C40 | 109.2° | 109.6° |
| C36 | C35 | H60 | 108.7° | 109.6° |
| C35 | C36 | C37 | 106.2° | 109.5° |
| C35 | C36 | H61 | 110.3° | 109.5° |
| C35 | C36 | H62 | 110.3° | 109.4° |
| C40 | C35 | H60 | 109.1° | 109.8° |
| C35 | C40 | O9 | 119.2° | 120.5° |
| C35 | C40 | N19 | 121.1° | 119.1° |
| C37 | C36 | H61 | 110.2° | 109.5° |
| C37 | C36 | H62 | 110.3° | 109.4° |
| C36 | C37 | C38 | 111.5° | 109.5° |
| C36 | C37 | H63 | 109.0° | 109.5° |
| C36 | C37 | H64 | 108.9° | 109.4° |
| H61 | C36 | H62 | 109.5° | 109.5° |
| C38 | C37 | H63 | 108.9° | 109.5° |
| C38 | C37 | H64 | 108.9° | 109.5° |
| C37 | C38 | N16 | 104.3° | 109.5° |
| C37 | C38 | H65 | 110.7° | 109.5° |
| C37 | C38 | H66 | 110.7° | 109.5° |
| H63 | C37 | H64 | 109.5° | 109.4° |
| N16 | C38 | H65 | 110.8° | 109.4° |
| N16 | C38 | H66 | 110.7° | 109.5° |
| C38 | N16 | C39 | 120.8° | 120.0° |
| C38 | N16 | H67 | 119.6° | 120.0° |
| H65 | C38 | H66 | 109.5° | 109.5° |
| C39 | N16 | H67 | 119.6° | 120.0° |
| N16 | C39 | N17 | 118.0° | 120.0° |
| N16 | C39 | N18 | 122.7° | 120.0° |
| N17 | C39 | N18 | 119.2° | 120.0° |
| C39 | N17 | H68 | 120.0° | 120.0° |
| C39 | N17 | H69 | 120.0° | 120.0° |
| C39 | N18 | H70 | 120.0° | 120.0° |
| C39 | N18 | H71 | 120.0° | 120.0° |
| H68 | N17 | H69 | 120.0° | 120.0° |
| H70 | N18 | H71 | 120.0° | 120.0° |
| O9 | C40 | N19 | 119.5° | 120.4° |
| C41 | N19 | H72 | 119.0° | 121.8° |
| N19 | C41 | C42 | 112.4° | 108.8° |
| N19 | C41 | C43 | 105.5° | 109.6° |
| N19 | C41 | H73 | 110.9° | 109.5° |
| C41 | N19 | C40 | 122.0° | 116.4° |
| H72 | N19 | C40 | 119.0° | 121.8° |
| C42 | C41 | C43 | 107.9° | 109.6° |
| C42 | C41 | H73 | 110.0° | 109.6° |
| C41 | C42 | O10 | 120.1° | 120.6° |
| C41 | C42 | N20 | 122.0° | 118.6° |
| C43 | C41 | H73 | 110.0° | 109.7° |
| C41 | C43 | O11 | 111.0° | 109.5° |
| C41 | C43 | C44 | 109.1° | 109.5° |
| C41 | C43 | H74 | 109.3° | 109.5° |
| O10 | C42 | N20 | 117.9° | 120.7° |
| O11 | C43 | C44 | 107.2° | 109.5° |
| O11 | C43 | H74 | 110.6° | 109.4° |
| C43 | O11 | H75 | 109.5° | 114.0° |
| C44 | C43 | H74 | 109.6° | 109.5° |
| C43 | C44 | H76 | 109.5° | 109.5° |
| C43 | C44 | H77 | 109.4° | 109.5° |
| C43 | C44 | H78 | 109.5° | 109.5° |
| H76 | C44 | H77 | 109.5° | 109.5° |
| H76 | C44 | H78 | 109.4° | 109.4° |
| H77 | C44 | H78 | 109.4° | 109.5° |
| C45 | N20 | H79 | 120.1° | 122.5° |
| N20 | C45 | C46 | 109.2° | 108.5° |
| N20 | C45 | C47 | 111.5° | 109.6° |
| N20 | C45 | H80 | 108.6° | 109.6° |
| C45 | N20 | C42 | 119.8° | 114.9° |
| H79 | N20 | C42 | 120.1° | 122.6° |
| C46 | C45 | C47 | 111.3° | 109.6° |
| C46 | C45 | H80 | 108.2° | 109.6° |
| C45 | C46 | O12 | 119.8° | 120.0° |
| C45 | C46 | O5 | 118.2° | 120.0° |
| C47 | C45 | H80 | 107.9° | 109.8° |
| C45 | C47 | C48 | 105.4° | 109.5° |
| C45 | C47 | H81 | 110.5° | 109.5° |
| C45 | C47 | H82 | 110.5° | 109.5° |
| O12 | C46 | O5 | 121.9° | 120.0° |
| C48 | C47 | H81 | 110.5° | 109.5° |
| C48 | C47 | H82 | 110.4° | 109.5° |
| C47 | C48 | N21 | 125.6° | 125.9° |
| C47 | C48 | C49 | 126.2° | 126.0° |
| H81 | C47 | H82 | 109.4° | 109.4° |
| N21 | C48 | C49 | 108.2° | 108.0° |
| C48 | N21 | C50 | 108.3° | 109.2° |
| C48 | N21 | H83 | 125.9° | 125.4° |
| C48 | C49 | N22 | 107.3° | 106.8° |
| C48 | C49 | H84 | 126.4° | 126.6° |
| C50 | N21 | H83 | 125.9° | 125.4° |
| N21 | C50 | N22 | 107.3° | 108.7° |
| N21 | C50 | H85 | 126.4° | 125.6° |
| N22 | C49 | H84 | 126.4° | 126.6° |
| C49 | N22 | C50 | 109.0° | 107.2° |
| C49 | N22 | H86 | 125.5° | 126.4° |
| N22 | C50 | H85 | 126.3° | 125.7° |
| C50 | N22 | H86 | 125.5° | 126.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | C6 | 116.9° | 120.0° |
| N1 | C1 | C2 | H3 | 120.8° | 120.0° |
| N1 | C1 | C6 | H3 | 120.6° | 120.0° |
| N1 | C1 | C2 | C3 | 79.5° | 65.0° |
| N1 | C1 | C2 | H4 | 161.1° | 175.0° |
| N1 | C1 | C2 | H5 | 39.8° | 55.0° |
| N1 | C1 | C6 | O1 | 42.0° | 20.0° |
| N1 | C1 | C6 | N5 | 136.6° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 60.0° |
| H1 | N1 | C1 | C6 | 60.5° | 60.0° |
| H1 | N1 | C1 | H3 | 59.7° | 180.0° |
| H2 | N1 | C1 | C2 | 60.0° | 176.1° |
| H2 | N1 | C1 | C6 | 179.5° | 63.9° |
| H2 | N1 | C1 | H3 | 60.3° | 56.1° |
| C2 | C1 | C6 | H3 | 122.2° | 120.0° |
| C1 | C2 | C3 | H4 | 119.3° | 120.0° |
| C1 | C2 | C3 | H5 | 119.3° | 120.0° |
| C1 | C2 | H4 | H5 | 121.9° | 120.0° |
| C1 | C2 | C3 | C4 | 78.3° | 180.0° |
| C1 | C2 | C3 | H6 | 161.6° | 60.0° |
| C1 | C2 | C3 | H7 | 41.9° | 60.1° |
| C2 | C1 | C6 | O1 | 75.2° | 100.0° |
| C2 | C1 | C6 | N5 | 106.2° | 80.0° |
| C6 | C1 | C2 | C3 | 163.6° | 175.0° |
| C6 | C1 | C2 | H4 | 44.3° | 55.0° |
| C6 | C1 | C2 | H5 | 77.1° | 65.0° |
| C1 | C6 | O1 | N5 | 178.5° | 180.0° |
| C1 | C6 | N5 | C7 | 166.7° | 180.0° |
| C1 | C6 | N5 | H15 | 13.3° | 0.0° |
| H3 | C1 | C2 | C3 | 41.3° | 55.0° |
| H3 | C1 | C2 | H4 | 78.0° | 65.0° |
| H3 | C1 | C2 | H5 | 160.7° | 175.0° |
| H3 | C1 | C6 | O1 | 162.6° | 140.0° |
| H3 | C1 | C6 | N5 | 15.9° | 40.0° |
| C3 | C2 | H4 | H5 | 122.0° | 120.0° |
| C2 | C3 | C4 | H6 | 120.1° | 120.0° |
| C2 | C3 | C4 | H7 | 120.1° | 120.0° |
| C2 | C3 | H6 | H7 | 119.6° | 120.0° |
| C2 | C3 | C4 | N2 | 123.1° | 180.0° |
| C2 | C3 | C4 | H8 | 117.4° | 60.0° |
| C2 | C3 | C4 | H9 | 3.6° | 60.0° |
| H4 | C2 | C3 | C4 | 41.0° | 60.0° |
| H4 | C2 | C3 | H6 | 79.1° | 180.0° |
| H4 | C2 | C3 | H7 | 161.2° | 59.9° |
| H5 | C2 | C3 | C4 | 162.4° | 60.0° |
| H5 | C2 | C3 | H6 | 42.2° | 60.0° |
| H5 | C2 | C3 | H7 | 77.5° | 179.9° |
| C4 | C3 | H6 | H7 | 119.6° | 120.0° |
| C3 | C4 | N2 | H8 | 119.5° | 119.9° |
| C3 | C4 | N2 | H9 | 119.5° | 120.0° |
| C3 | C4 | H8 | H9 | 121.5° | 120.0° |
| C3 | C4 | N2 | C5 | 131.5° | 180.0° |
| C3 | C4 | N2 | H10 | 48.5° | 0.1° |
| H6 | C3 | C4 | N2 | 2.9° | 60.1° |
| H6 | C3 | C4 | H8 | 122.5° | 180.0° |
| H6 | C3 | C4 | H9 | 116.6° | 60.0° |
| H7 | C3 | C4 | N2 | 116.8° | 60.0° |
| H7 | C3 | C4 | H8 | 2.7° | 59.9° |
| H7 | C3 | C4 | H9 | 123.7° | 180.0° |
| N2 | C4 | H8 | H9 | 121.4° | 120.1° |
| C4 | N2 | C5 | H10 | 180.0° | 179.9° |
| C4 | N2 | C5 | N3 | 162.4° | 0.1° |
| C4 | N2 | C5 | N4 | 27.1° | 180.0° |
| H8 | C4 | N2 | C5 | 109.0° | 60.1° |
| H8 | C4 | N2 | H10 | 71.0° | 120.0° |
| H9 | C4 | N2 | C5 | 11.9° | 60.0° |
| H9 | C4 | N2 | H10 | 168.1° | 119.9° |
| N2 | C5 | N3 | N4 | 170.7° | 179.9° |
| N2 | C5 | N3 | H11 | 170.7° | 0.1° |
| N2 | C5 | N3 | H12 | 9.3° | 180.0° |
| N2 | C5 | N4 | H13 | 170.3° | 0.0° |
| N2 | C5 | N4 | H14 | 9.7° | 180.0° |
| H10 | N2 | C5 | N3 | 17.6° | 180.0° |
| H10 | N2 | C5 | N4 | 152.9° | 0.1° |
| C5 | N3 | H11 | H12 | 180.0° | 179.8° |
| N3 | C5 | N4 | H13 | 0.0° | 179.9° |
| N3 | C5 | N4 | H14 | 180.0° | 0.0° |
| N4 | C5 | N3 | H11 | 0.0° | 179.9° |
| N4 | C5 | N3 | H12 | 180.0° | 0.1° |
| C5 | N4 | H13 | H14 | 180.0° | 180.0° |
| O1 | C6 | N5 | C7 | 14.8° | 0.0° |
| O1 | C6 | N5 | H15 | 165.2° | 180.0° |
| N5 | C7 | C8 | C11 | 118.5° | 120.0° |
| N5 | C7 | C8 | H16 | 120.4° | 120.0° |
| N5 | C7 | C11 | H16 | 121.2° | 120.0° |
| N5 | C7 | C8 | C9 | 61.5° | 65.0° |
| N5 | C7 | C11 | O2 | 24.3° | 0.1° |
| C7 | N5 | H15 | C6 | 180.0° | 180.0° |
| N5 | C7 | C8 | H17 | 179.1° | 175.0° |
| N5 | C7 | C8 | H18 | 57.8° | 55.0° |
| N5 | C7 | C11 | N7 | 151.6° | 180.0° |
| C8 | C7 | C11 | H16 | 121.3° | 120.0° |
| C7 | C8 | C9 | H17 | 119.3° | 120.0° |
| C7 | C8 | C9 | H18 | 119.4° | 120.0° |
| C7 | C8 | C9 | C10 | 179.5° | 180.0° |
| C8 | C7 | C11 | O2 | 93.3° | 120.0° |
| C8 | C7 | N5 | H15 | 16.6° | 95.0° |
| C7 | C8 | H17 | H18 | 121.8° | 120.0° |
| C7 | C8 | C9 | H19 | 60.6° | 60.0° |
| C7 | C8 | C9 | H20 | 59.7° | 60.0° |
| C8 | C7 | N5 | C6 | 163.4° | 85.0° |
| C8 | C7 | C11 | N7 | 90.8° | 60.0° |
| C11 | C7 | C8 | C9 | 180.0° | 175.0° |
| C7 | C11 | O2 | N7 | 175.8° | 180.0° |
| C11 | C7 | N5 | H15 | 102.4° | 25.0° |
| C11 | C7 | C8 | H17 | 60.7° | 55.0° |
| C11 | C7 | C8 | H18 | 60.6° | 65.0° |
| C7 | C11 | N7 | C12 | 179.9° | 180.0° |
| C7 | C11 | N7 | H25 | 0.1° | 0.0° |
| C11 | C7 | N5 | C6 | 77.6° | 155.0° |
| C8 | C9 | C10 | H19 | 119.9° | 120.0° |
| C8 | C9 | C10 | H20 | 119.9° | 120.0° |
| C8 | C9 | C10 | N6 | 169.6° | 180.0° |
| C9 | C8 | C7 | H16 | 58.9° | 55.0° |
| C9 | C8 | H17 | H18 | 121.9° | 120.0° |
| C8 | C9 | H19 | H20 | 120.4° | 120.0° |
| C8 | C9 | C10 | H21 | 70.4° | 60.0° |
| C8 | C9 | C10 | H22 | 49.7° | 60.0° |
| C9 | C10 | N6 | H21 | 119.9° | 120.0° |
| C9 | C10 | N6 | H22 | 119.9° | 120.0° |
| C10 | C9 | C8 | H17 | 60.2° | 60.0° |
| C10 | C9 | C8 | H18 | 61.1° | 60.0° |
| C10 | C9 | H19 | H20 | 120.3° | 120.0° |
| C9 | C10 | H21 | H22 | 120.1° | 120.0° |
| C9 | C10 | N6 | H23 | 180.0° | 56.0° |
| C9 | C10 | N6 | H24 | 60.0° | 180.0° |
| N6 | C10 | C9 | H19 | 49.7° | 60.0° |
| N6 | C10 | C9 | H20 | 70.5° | 60.0° |
| N6 | C10 | H21 | H22 | 120.2° | 120.1° |
| C10 | N6 | H23 | H24 | 120.0° | 123.9° |
| O2 | C11 | C7 | H16 | 145.5° | 120.0° |
| O2 | C11 | N7 | C12 | 4.1° | 0.0° |
| O2 | C11 | N7 | H25 | 175.9° | 180.0° |
| H15 | N5 | C7 | H16 | 136.7° | 145.0° |
| H16 | C7 | C8 | H17 | 60.5° | 65.0° |
| H16 | C7 | C8 | H18 | 178.2° | 175.0° |
| H16 | C7 | N5 | C6 | 43.3° | 35.0° |
| H16 | C7 | C11 | N7 | 30.4° | 60.0° |
| H17 | C8 | C9 | H19 | 179.9° | 179.9° |
| H17 | C8 | C9 | H20 | 59.7° | 60.0° |
| H18 | C8 | C9 | H19 | 58.8° | 60.0° |
| H18 | C8 | C9 | H20 | 179.0° | 180.0° |
| H19 | C9 | C10 | H21 | 169.7° | 180.0° |
| H19 | C9 | C10 | H22 | 70.2° | 60.0° |
| H20 | C9 | C10 | H21 | 49.5° | 60.0° |
| H20 | C9 | C10 | H22 | 169.6° | 180.0° |
| H21 | C10 | N6 | H23 | 60.0° | 63.9° |
| H21 | C10 | N6 | H24 | 179.9° | 60.0° |
| H22 | C10 | N6 | H23 | 60.1° | 176.1° |
| H22 | C10 | N6 | H24 | 59.9° | 60.0° |
| C12 | N7 | H25 | C11 | 180.0° | 180.0° |
| N7 | C12 | C13 | C14 | 114.6° | 120.0° |
| N7 | C12 | C13 | H26 | 121.9° | 120.0° |
| N7 | C12 | C14 | H26 | 123.8° | 120.0° |
| N7 | C12 | C13 | O3 | 45.7° | 0.0° |
| N7 | C12 | C14 | C15 | 176.4° | 65.0° |
| N7 | C12 | C14 | H27 | 63.3° | 175.0° |
| N7 | C12 | C14 | H28 | 56.2° | 55.0° |
| N7 | C12 | C13 | N8 | 133.5° | 180.0° |
| H25 | N7 | C12 | C13 | 93.8° | 25.0° |
| H25 | N7 | C12 | C14 | 21.7° | 95.0° |
| H25 | N7 | C12 | H26 | 144.7° | 145.0° |
| C13 | C12 | C14 | H26 | 123.9° | 119.9° |
| C12 | C13 | O3 | N8 | 179.2° | 180.0° |
| C13 | C12 | C14 | C15 | 71.2° | 175.0° |
| C13 | C12 | C14 | H27 | 49.0° | 55.0° |
| C13 | C12 | C14 | H28 | 168.5° | 65.0° |
| C12 | C13 | N8 | C21 | 173.7° | 180.0° |
| C12 | C13 | N8 | H34 | 6.3° | 0.0° |
| C13 | C12 | N7 | C11 | 86.3° | 155.0° |
| C14 | C12 | C13 | O3 | 68.9° | 120.0° |
| C12 | C14 | C15 | H27 | 120.2° | 120.0° |
| C12 | C14 | C15 | H28 | 120.3° | 119.9° |
| C12 | C14 | H27 | H28 | 119.2° | 119.9° |
| C12 | C14 | C15 | C16 | 55.2° | 90.0° |
| C12 | C14 | C15 | C17 | 124.6° | 90.3° |
| C14 | C12 | N7 | C11 | 158.3° | 85.0° |
| C14 | C12 | C13 | N8 | 111.9° | 60.0° |
| H26 | C12 | C13 | O3 | 167.6° | 120.0° |
| H26 | C12 | C14 | C15 | 52.7° | 55.0° |
| H26 | C12 | C14 | H27 | 172.9° | 65.0° |
| H26 | C12 | C14 | H28 | 67.6° | 175.0° |
| H26 | C12 | N7 | C11 | 35.3° | 35.0° |
| H26 | C12 | C13 | N8 | 11.6° | 60.0° |
| O3 | C13 | N8 | C21 | 7.1° | 0.0° |
| O3 | C13 | N8 | H34 | 172.9° | 180.0° |
| C15 | C14 | H27 | H28 | 119.2° | 120.1° |
| C14 | C15 | C16 | C17 | 179.8° | 179.7° |
| C14 | C15 | C16 | C18 | 178.7° | 180.0° |
| C14 | C15 | C16 | H29 | 1.3° | 0.0° |
| C14 | C15 | C17 | C19 | 179.5° | 180.0° |
| C14 | C15 | C17 | H30 | 0.5° | 0.0° |
| H27 | C14 | C15 | C16 | 175.4° | 30.0° |
| H27 | C14 | C15 | C17 | 4.4° | 149.8° |
| H28 | C14 | C15 | C16 | 65.1° | 150.1° |
| H28 | C14 | C15 | C17 | 115.1° | 29.7° |
| C15 | C16 | C18 | H29 | 180.0° | 180.0° |
| C16 | C15 | C17 | C19 | 0.7° | 0.3° |
| C16 | C15 | C17 | H30 | 179.3° | 179.8° |
| C15 | C16 | C18 | C20 | 0.9° | 0.0° |
| C15 | C16 | C18 | H31 | 179.0° | 180.0° |
| C17 | C15 | C16 | C18 | 1.5° | 0.2° |
| C17 | C15 | C16 | H29 | 178.5° | 179.7° |
| C15 | C17 | C19 | H30 | 180.0° | 180.0° |
| C15 | C17 | C19 | C20 | 0.5° | 0.1° |
| C15 | C17 | C19 | H32 | 179.5° | 180.0° |
| C16 | C18 | C20 | H31 | 180.0° | 180.0° |
| C16 | C18 | C20 | C19 | 0.3° | 0.2° |
| C16 | C18 | C20 | H33 | 179.7° | 180.0° |
| H29 | C16 | C18 | C20 | 179.0° | 180.0° |
| H29 | C16 | C18 | H31 | 1.0° | 0.1° |
| C17 | C19 | C20 | C18 | 1.0° | 0.2° |
| C17 | C19 | C20 | H32 | 180.0° | 179.9° |
| C17 | C19 | C20 | H33 | 179.0° | 180.0° |
| H30 | C17 | C19 | C20 | 179.4° | 180.0° |
| H30 | C17 | C19 | H32 | 0.5° | 0.0° |
| C18 | C20 | C19 | H33 | 180.0° | 179.9° |
| C18 | C20 | C19 | H32 | 179.0° | 179.8° |
| H31 | C18 | C20 | C19 | 179.7° | 179.8° |
| H31 | C18 | C20 | H33 | 0.3° | 0.0° |
| H32 | C19 | C20 | H33 | 1.0° | 0.1° |
| C21 | N8 | H34 | C13 | 180.0° | 180.0° |
| N8 | C21 | C22 | C23 | 117.4° | 120.0° |
| N8 | C21 | C22 | H35 | 122.0° | 120.0° |
| N8 | C21 | C23 | H35 | 120.2° | 120.0° |
| N8 | C21 | C22 | O4 | 24.5° | 178.9° |
| N8 | C21 | C23 | O5 | 178.2° | 178.5° |
| N8 | C21 | C23 | C24 | 61.6° | 61.5° |
| N8 | C21 | C23 | H36 | 60.6° | 58.5° |
| N8 | C21 | C22 | N9 | 159.5° | 1.0° |
| H34 | N8 | C21 | C22 | 36.3° | 95.0° |
| H34 | N8 | C21 | C23 | 82.6° | 25.1° |
| H34 | N8 | C21 | H35 | 157.9° | 145.1° |
| C22 | C21 | C23 | H35 | 120.7° | 120.0° |
| C21 | C22 | O4 | N9 | 176.2° | 179.9° |
| C22 | C21 | C23 | O5 | 59.0° | 61.4° |
| C22 | C21 | C23 | C24 | 57.6° | 58.5° |
| C22 | C21 | C23 | H36 | 179.8° | 178.5° |
| C21 | C22 | N9 | C25 | 178.2° | 179.6° |
| C21 | C22 | N9 | H40 | 1.8° | 0.5° |
| C22 | C21 | N8 | C13 | 143.7° | 85.0° |
| C23 | C21 | C22 | O4 | 92.9° | 58.9° |
| C21 | C23 | O5 | C24 | 120.0° | 120.0° |
| C21 | C23 | O5 | H36 | 120.3° | 120.1° |
| C21 | C23 | C24 | H36 | 122.2° | 120.0° |
| C21 | C23 | C24 | H37 | 180.0° | 60.0° |
| C21 | C23 | C24 | H38 | 60.0° | 180.0° |
| C21 | C23 | C24 | H39 | 60.0° | 60.0° |
| C23 | C21 | N8 | C13 | 97.4° | 154.9° |
| C23 | C21 | C22 | N9 | 83.1° | 121.1° |
| C21 | C23 | O5 | C46 | 136.6° | 156.9° |
| H35 | C21 | C22 | O4 | 146.5° | 61.1° |
| H35 | C21 | C23 | O5 | 61.6° | 58.5° |
| H35 | C21 | C23 | C24 | 178.3° | 178.5° |
| H35 | C21 | C23 | H36 | 59.6° | 61.5° |
| H35 | C21 | N8 | C13 | 22.1° | 35.0° |
| H35 | C21 | C22 | N9 | 37.4° | 118.9° |
| O4 | C22 | N9 | C25 | 2.1° | 0.5° |
| O4 | C22 | N9 | H40 | 177.9° | 179.5° |
| O5 | C23 | C24 | H36 | 120.8° | 120.0° |
| O5 | C23 | C24 | H37 | 63.0° | 60.0° |
| O5 | C23 | C24 | H38 | 177.0° | 60.0° |
| O5 | C23 | C24 | H39 | 57.0° | 180.0° |
| C23 | O5 | C46 | C45 | 176.4° | 179.8° |
| C23 | O5 | C46 | O12 | 0.8° | 0.2° |
| C23 | C24 | H37 | H38 | 120.0° | 120.1° |
| C23 | C24 | H37 | H39 | 120.0° | 120.0° |
| C23 | C24 | H38 | H39 | 120.0° | 120.0° |
| C24 | C23 | O5 | C46 | 103.4° | 83.2° |
| H36 | C23 | C24 | H37 | 57.7° | 180.0° |
| H36 | C23 | C24 | H38 | 62.2° | 60.0° |
| H36 | C23 | C24 | H39 | 177.7° | 60.0° |
| H36 | C23 | O5 | C46 | 16.3° | 36.8° |
| H37 | C24 | H38 | H39 | 120.0° | 120.0° |
| C25 | N9 | H40 | C22 | 180.0° | 179.9° |
| N9 | C25 | C26 | C27 | 123.8° | 119.8° |
| N9 | C25 | C26 | H41 | 118.0° | 119.7° |
| N9 | C25 | C27 | H41 | 121.1° | 120.4° |
| N9 | C25 | C26 | O6 | 7.2° | 12.1° |
| N9 | C25 | C27 | C28 | 57.6° | 65.0° |
| N9 | C25 | C27 | H42 | 62.3° | 175.0° |
| N9 | C25 | C27 | H43 | 177.5° | 55.0° |
| N9 | C25 | C26 | N11 | 174.3° | 167.9° |
| H40 | N9 | C25 | C26 | 27.8° | 101.6° |
| H40 | N9 | C25 | C27 | 94.0° | 18.2° |
| H40 | N9 | C25 | H41 | 145.6° | 138.7° |
| C26 | C25 | C27 | H41 | 118.6° | 120.4° |
| C25 | C26 | O6 | N11 | 178.5° | 180.0° |
| C26 | C25 | C27 | C28 | 62.7° | 175.9° |
| C26 | C25 | C27 | H42 | 177.5° | 55.9° |
| C26 | C25 | C27 | H43 | 57.2° | 64.1° |
| C25 | C26 | N11 | C29 | 178.3° | 180.0° |
| C25 | C26 | N11 | H46 | 1.7° | 0.0° |
| C26 | C25 | N9 | C22 | 152.2° | 78.3° |
| C27 | C25 | C26 | O6 | 131.0° | 107.7° |
| C25 | C27 | C28 | H42 | 119.9° | 120.0° |
| C25 | C27 | C28 | H43 | 119.9° | 120.0° |
| C25 | C27 | H42 | H43 | 120.3° | 120.0° |
| C25 | C27 | C28 | O7 | 4.8° | 0.0° |
| C25 | C27 | C28 | N10 | 172.1° | 180.0° |
| C27 | C25 | N9 | C22 | 86.0° | 161.9° |
| C27 | C25 | C26 | N11 | 50.5° | 72.3° |
| H41 | C25 | C26 | O6 | 110.8° | 131.8° |
| H41 | C25 | C27 | C28 | 178.7° | 55.4° |
| H41 | C25 | C27 | H42 | 58.8° | 64.6° |
| H41 | C25 | C27 | H43 | 61.4° | 175.4° |
| H41 | C25 | N9 | C22 | 34.4° | 41.4° |
| H41 | C25 | C26 | N11 | 67.7° | 48.2° |
| O6 | C26 | N11 | C29 | 0.3° | 0.1° |
| O6 | C26 | N11 | H46 | 179.7° | 180.0° |
| C28 | C27 | H42 | H43 | 120.3° | 120.0° |
| C27 | C28 | O7 | N10 | 176.7° | 180.0° |
| C27 | C28 | N10 | H44 | 176.8° | 0.0° |
| C27 | C28 | N10 | H45 | 3.3° | 180.0° |
| H42 | C27 | C28 | O7 | 124.7° | 120.0° |
| H42 | C27 | C28 | N10 | 52.2° | 60.0° |
| H43 | C27 | C28 | O7 | 115.1° | 120.0° |
| H43 | C27 | C28 | N10 | 68.0° | 60.0° |
| O7 | C28 | N10 | H44 | 0.0° | 180.0° |
| O7 | C28 | N10 | H45 | 180.0° | 0.0° |
| C28 | N10 | H44 | H45 | 179.9° | 180.0° |
| C29 | N11 | H46 | C26 | 180.0° | 180.0° |
| N11 | C29 | C30 | C34 | 118.8° | 119.3° |
| N11 | C29 | C30 | H47 | 120.0° | 120.3° |
| N11 | C29 | C34 | H47 | 124.5° | 119.9° |
| N11 | C29 | C30 | C31 | 167.1° | 54.6° |
| N11 | C29 | C30 | H48 | 72.4° | 174.6° |
| N11 | C29 | C30 | H49 | 46.7° | 65.4° |
| N11 | C29 | C34 | O8 | 141.4° | 18.8° |
| N11 | C29 | C34 | N15 | 37.7° | 161.1° |
| H46 | N11 | C29 | C30 | 17.9° | 154.7° |
| H46 | N11 | C29 | C34 | 134.3° | 85.6° |
| H46 | N11 | C29 | H47 | 101.7° | 34.3° |
| C30 | C29 | C34 | H47 | 121.3° | 120.3° |
| C29 | C30 | C31 | H48 | 120.5° | 120.0° |
| C29 | C30 | C31 | H49 | 120.5° | 120.1° |
| C29 | C30 | H48 | H49 | 118.5° | 120.0° |
| C29 | C30 | C31 | C32 | 157.5° | 180.0° |
| C29 | C30 | C31 | H50 | 83.0° | 60.0° |
| C29 | C30 | C31 | H51 | 38.0° | 60.0° |
| C30 | C29 | C34 | O8 | 104.4° | 138.5° |
| C30 | C29 | N11 | C26 | 162.1° | 25.3° |
| C30 | C29 | C34 | N15 | 76.5° | 41.3° |
| C34 | C29 | C30 | C31 | 74.0° | 174.0° |
| C34 | C29 | C30 | H48 | 46.5° | 66.1° |
| C34 | C29 | C30 | H49 | 165.5° | 54.0° |
| C29 | C34 | O8 | N15 | 179.1° | 179.9° |
| C29 | C34 | N15 | C35 | 173.1° | 179.9° |
| C29 | C34 | N15 | H59 | 6.9° | 0.2° |
| C34 | C29 | N11 | C26 | 45.7° | 94.5° |
| H47 | C29 | C30 | C31 | 47.1° | 65.7° |
| H47 | C29 | C30 | H48 | 167.6° | 54.3° |
| H47 | C29 | C30 | H49 | 73.4° | 174.3° |
| H47 | C29 | C34 | O8 | 16.9° | 101.1° |
| H47 | C29 | N11 | C26 | 78.3° | 145.6° |
| H47 | C29 | C34 | N15 | 162.2° | 79.0° |
| C31 | C30 | H48 | H49 | 118.6° | 120.0° |
| C30 | C31 | C32 | H50 | 119.5° | 120.0° |
| C30 | C31 | C32 | H51 | 119.5° | 120.0° |
| C30 | C31 | H50 | H51 | 121.4° | 120.0° |
| C30 | C31 | C32 | N12 | 109.6° | 180.0° |
| C30 | C31 | C32 | H52 | 9.7° | 60.0° |
| C30 | C31 | C32 | H53 | 131.1° | 60.0° |
| H48 | C30 | C31 | C32 | 37.0° | 60.0° |
| H48 | C30 | C31 | H50 | 156.6° | 180.0° |
| H48 | C30 | C31 | H51 | 82.5° | 60.0° |
| H49 | C30 | C31 | C32 | 82.0° | 60.0° |
| H49 | C30 | C31 | H50 | 37.5° | 60.1° |
| H49 | C30 | C31 | H51 | 158.4° | 180.0° |
| C32 | C31 | H50 | H51 | 121.4° | 120.0° |
| C31 | C32 | N12 | H52 | 119.3° | 120.0° |
| C31 | C32 | N12 | H53 | 119.3° | 120.0° |
| C31 | C32 | H52 | H53 | 122.2° | 120.0° |
| C31 | C32 | N12 | C33 | 160.0° | 180.0° |
| C31 | C32 | N12 | H54 | 20.0° | 0.0° |
| H50 | C31 | C32 | N12 | 130.9° | 60.0° |
| H50 | C31 | C32 | H52 | 109.9° | 180.0° |
| H50 | C31 | C32 | H53 | 11.6° | 60.0° |
| H51 | C31 | C32 | N12 | 9.9° | 60.0° |
| H51 | C31 | C32 | H52 | 129.2° | 60.0° |
| H51 | C31 | C32 | H53 | 109.3° | 180.0° |
| N12 | C32 | H52 | H53 | 122.2° | 120.0° |
| C32 | N12 | C33 | H54 | 180.0° | 180.0° |
| C32 | N12 | C33 | N13 | 16.1° | 0.0° |
| C32 | N12 | C33 | N14 | 163.6° | 180.0° |
| H52 | C32 | N12 | C33 | 40.7° | 60.0° |
| H52 | C32 | N12 | H54 | 139.2° | 120.0° |
| H53 | C32 | N12 | C33 | 80.8° | 60.0° |
| H53 | C32 | N12 | H54 | 99.3° | 120.0° |
| N12 | C33 | N13 | N14 | 179.7° | 180.0° |
| N12 | C33 | N13 | H55 | 179.7° | 0.0° |
| N12 | C33 | N13 | H56 | 0.3° | 180.0° |
| N12 | C33 | N14 | H57 | 179.7° | 0.1° |
| N12 | C33 | N14 | H58 | 0.3° | 179.9° |
| H54 | N12 | C33 | N13 | 163.9° | 180.0° |
| H54 | N12 | C33 | N14 | 16.5° | 0.0° |
| C33 | N13 | H55 | H56 | 180.0° | 180.0° |
| N13 | C33 | N14 | H57 | 0.0° | 180.0° |
| N13 | C33 | N14 | H58 | 180.0° | 0.1° |
| N14 | C33 | N13 | H55 | 0.0° | 180.0° |
| N14 | C33 | N13 | H56 | 180.0° | 0.0° |
| C33 | N14 | H57 | H58 | 180.0° | 179.9° |
| O8 | C34 | N15 | C35 | 7.8° | 0.0° |
| O8 | C34 | N15 | H59 | 172.2° | 179.9° |
| C35 | N15 | H59 | C34 | 180.0° | 179.9° |
| N15 | C35 | C36 | C40 | 122.0° | 119.1° |
| N15 | C35 | C36 | H60 | 119.1° | 120.4° |
| N15 | C35 | C40 | H60 | 121.2° | 119.9° |
| N15 | C35 | C36 | C37 | 71.8° | 65.0° |
| N15 | C35 | C36 | H61 | 168.7° | 175.0° |
| N15 | C35 | C36 | H62 | 47.7° | 55.0° |
| N15 | C35 | C40 | O9 | 175.8° | 11.8° |
| N15 | C35 | C40 | N19 | 1.2° | 168.2° |
| H59 | N15 | C35 | C36 | 33.1° | 32.0° |
| H59 | N15 | C35 | C40 | 87.3° | 87.7° |
| H59 | N15 | C35 | H60 | 151.7° | 152.4° |
| C36 | C35 | C40 | H60 | 118.7° | 120.4° |
| C35 | C36 | C37 | H61 | 119.5° | 120.0° |
| C35 | C36 | C37 | H62 | 119.5° | 119.9° |
| C35 | C36 | H61 | H62 | 121.6° | 120.0° |
| C35 | C36 | C37 | C38 | 176.0° | 180.0° |
| C35 | C36 | C37 | H63 | 55.7° | 59.9° |
| C35 | C36 | C37 | H64 | 63.7° | 60.1° |
| C36 | C35 | C40 | O9 | 55.7° | 107.9° |
| C36 | C35 | N15 | C34 | 146.9° | 147.9° |
| C36 | C35 | C40 | N19 | 118.9° | 72.1° |
| C40 | C35 | C36 | C37 | 166.2° | 176.0° |
| C40 | C35 | C36 | H61 | 46.7° | 55.9° |
| C40 | C35 | C36 | H62 | 74.3° | 64.1° |
| C35 | C40 | O9 | N19 | 174.7° | 180.0° |
| C35 | C40 | N19 | C41 | 175.9° | 179.9° |
| C35 | C40 | N19 | H72 | 4.1° | 0.1° |
| C40 | C35 | N15 | C34 | 92.7° | 92.4° |
| H60 | C35 | C36 | C37 | 47.2° | 55.4° |
| H60 | C35 | C36 | H61 | 72.2° | 64.6° |
| H60 | C35 | C36 | H62 | 166.7° | 175.3° |
| H60 | C35 | C40 | O9 | 63.0° | 131.7° |
| H60 | C35 | N15 | C34 | 28.3° | 27.5° |
| H60 | C35 | C40 | N19 | 122.4° | 48.3° |
| C37 | C36 | H61 | H62 | 121.5° | 120.0° |
| C36 | C37 | C38 | H63 | 120.3° | 120.1° |
| C36 | C37 | C38 | H64 | 120.3° | 120.0° |
| C36 | C37 | H63 | H64 | 119.1° | 120.0° |
| C36 | C37 | C38 | N16 | 52.5° | 179.9° |
| C36 | C37 | C38 | H65 | 171.7° | 60.0° |
| C36 | C37 | C38 | H66 | 66.6° | 60.0° |
| H61 | C36 | C37 | C38 | 64.5° | 60.0° |
| H61 | C36 | C37 | H63 | 175.2° | 180.0° |
| H61 | C36 | C37 | H64 | 55.8° | 60.0° |
| H62 | C36 | C37 | C38 | 56.5° | 60.1° |
| H62 | C36 | C37 | H63 | 63.8° | 60.0° |
| H62 | C36 | C37 | H64 | 176.8° | 180.0° |
| C38 | C37 | H63 | H64 | 119.0° | 120.0° |
| C37 | C38 | N16 | H65 | 119.2° | 120.0° |
| C37 | C38 | N16 | H66 | 119.2° | 120.0° |
| C37 | C38 | H65 | H66 | 122.4° | 120.0° |
| C37 | C38 | N16 | C39 | 124.3° | 180.0° |
| C37 | C38 | N16 | H67 | 55.7° | 0.1° |
| H63 | C37 | C38 | N16 | 67.8° | 60.0° |
| H63 | C37 | C38 | H65 | 51.4° | 179.9° |
| H63 | C37 | C38 | H66 | 173.0° | 60.1° |
| H64 | C37 | C38 | N16 | 172.8° | 60.0° |
| H64 | C37 | C38 | H65 | 68.0° | 60.0° |
| H64 | C37 | C38 | H66 | 53.7° | 180.0° |
| N16 | C38 | H65 | H66 | 122.4° | 120.0° |
| C38 | N16 | C39 | H67 | 180.0° | 179.9° |
| C38 | N16 | C39 | N17 | 165.1° | 0.0° |
| C38 | N16 | C39 | N18 | 18.4° | 179.9° |
| H65 | C38 | N16 | C39 | 116.6° | 60.0° |
| H65 | C38 | N16 | H67 | 63.4° | 120.1° |
| H66 | C38 | N16 | C39 | 5.1° | 59.9° |
| H66 | C38 | N16 | H67 | 174.9° | 120.0° |
| N16 | C39 | N17 | N18 | 176.6° | 180.0° |
| N16 | C39 | N17 | H68 | 176.6° | 0.0° |
| N16 | C39 | N17 | H69 | 3.4° | 180.0° |
| N16 | C39 | N18 | H70 | 176.5° | 0.0° |
| N16 | C39 | N18 | H71 | 3.6° | 180.0° |
| H67 | N16 | C39 | N17 | 14.9° | 179.9° |
| H67 | N16 | C39 | N18 | 161.6° | 0.0° |
| C39 | N17 | H68 | H69 | 180.0° | 180.0° |
| N17 | C39 | N18 | H70 | 0.0° | 180.0° |
| N17 | C39 | N18 | H71 | 180.0° | 0.0° |
| N18 | C39 | N17 | H68 | 0.0° | 179.9° |
| N18 | C39 | N17 | H69 | 180.0° | 0.0° |
| C39 | N18 | H70 | H71 | 180.0° | 180.0° |
| O9 | C40 | N19 | C41 | 1.4° | 0.1° |
| O9 | C40 | N19 | H72 | 178.6° | 179.9° |
| C41 | N19 | H72 | C40 | 180.0° | 180.0° |
| N19 | C41 | C42 | C43 | 115.9° | 119.8° |
| N19 | C41 | C42 | H73 | 124.1° | 119.7° |
| N19 | C41 | C43 | H73 | 119.7° | 120.3° |
| N19 | C41 | C42 | O10 | 177.2° | 13.2° |
| N19 | C41 | C43 | O11 | 67.3° | 61.2° |
| N19 | C41 | C43 | C44 | 50.5° | 58.8° |
| N19 | C41 | C43 | H74 | 170.4° | 178.8° |
| N19 | C41 | C42 | N20 | 1.7° | 166.7° |
| H72 | N19 | C41 | C42 | 82.4° | 100.7° |
| H72 | N19 | C41 | C43 | 34.9° | 19.1° |
| H72 | N19 | C41 | H73 | 154.0° | 139.5° |
| C42 | C41 | C43 | H73 | 120.0° | 120.4° |
| C41 | C42 | O10 | N20 | 178.9° | 179.9° |
| C42 | C41 | C43 | O11 | 53.0° | 58.1° |
| C42 | C41 | C43 | C44 | 170.8° | 178.1° |
| C42 | C41 | C43 | H74 | 69.3° | 61.8° |
| C41 | C42 | N20 | C45 | 177.5° | 179.9° |
| C41 | C42 | N20 | H79 | 2.5° | 0.1° |
| C42 | C41 | N19 | C40 | 97.6° | 79.2° |
| C43 | C41 | C42 | O10 | 61.3° | 106.6° |
| C41 | C43 | O11 | C44 | 119.0° | 120.0° |
| C41 | C43 | O11 | H74 | 121.5° | 120.0° |
| C41 | C43 | C44 | H74 | 119.7° | 120.0° |
| C41 | C43 | O11 | H75 | 72.9° | 65.3° |
| C41 | C43 | C44 | H76 | 180.0° | 60.0° |
| C41 | C43 | C44 | H77 | 60.0° | 180.0° |
| C41 | C43 | C44 | H78 | 60.0° | 60.0° |
| C43 | C41 | N19 | C40 | 145.1° | 160.9° |
| C43 | C41 | C42 | N20 | 117.6° | 73.4° |
| H73 | C41 | C42 | O10 | 58.7° | 132.9° |
| H73 | C41 | C43 | O11 | 173.0° | 178.5° |
| H73 | C41 | C43 | C44 | 69.2° | 61.5° |
| H73 | C41 | C43 | H74 | 50.7° | 58.5° |
| H73 | C41 | N19 | C40 | 26.0° | 40.5° |
| H73 | C41 | C42 | N20 | 122.4° | 47.0° |
| O10 | C42 | N20 | C45 | 1.5° | 0.0° |
| O10 | C42 | N20 | H79 | 178.6° | 179.9° |
| O11 | C43 | C44 | H74 | 120.0° | 120.0° |
| O11 | C43 | C44 | H76 | 59.7° | 60.0° |
| O11 | C43 | C44 | H77 | 179.8° | 60.0° |
| O11 | C43 | C44 | H78 | 60.3° | 180.0° |
| C44 | C43 | O11 | H75 | 46.1° | 174.7° |
| C43 | C44 | H76 | H77 | 120.0° | 120.0° |
| C43 | C44 | H76 | H78 | 120.0° | 120.0° |
| C43 | C44 | H77 | H78 | 120.0° | 120.0° |
| H74 | C43 | O11 | H75 | 165.6° | 54.7° |
| H74 | C43 | C44 | H76 | 60.3° | NaN° |
| H74 | C43 | C44 | H77 | 59.7° | 60.0° |
| H74 | C43 | C44 | H78 | 179.7° | 60.0° |
| H76 | C44 | H77 | H78 | 120.0° | 119.9° |
| C45 | N20 | H79 | C42 | 180.0° | 180.0° |
| N20 | C45 | C46 | C47 | 123.5° | 119.7° |
| N20 | C45 | C46 | H80 | 118.1° | 119.7° |
| N20 | C45 | C47 | H80 | 119.3° | 120.5° |
| N20 | C45 | C46 | O12 | 130.4° | 70.4° |
| N20 | C45 | C47 | C48 | 57.3° | 169.1° |
| N20 | C45 | C47 | H81 | 62.0° | 49.1° |
| N20 | C45 | C47 | H82 | 176.7° | 70.9° |
| N20 | C45 | C46 | O5 | 52.4° | 109.6° |
| H79 | N20 | C45 | C46 | 118.5° | 76.3° |
| H79 | N20 | C45 | C47 | 118.1° | 164.0° |
| H79 | N20 | C45 | H80 | 0.7° | 43.4° |
| C46 | C45 | C47 | H80 | 118.5° | 120.5° |
| C45 | C46 | O12 | O5 | 177.1° | 180.0° |
| C46 | C45 | C47 | C48 | 179.5° | 71.9° |
| C46 | C45 | C47 | H81 | 60.2° | 168.1° |
| C46 | C45 | C47 | H82 | 61.1° | 48.1° |
| C46 | C45 | N20 | C42 | 61.5° | 103.7° |
| C47 | C45 | C46 | O12 | 6.9° | 169.9° |
| C45 | C47 | C48 | H81 | 119.4° | 120.0° |
| C45 | C47 | C48 | H82 | 119.4° | 120.0° |
| C45 | C47 | H81 | H82 | 121.9° | 120.0° |
| C45 | C47 | C48 | N21 | 45.6° | 93.9° |
| C45 | C47 | C48 | C49 | 132.6° | 86.3° |
| C47 | C45 | C46 | O5 | 175.9° | 10.1° |
| C47 | C45 | N20 | C42 | 61.9° | 16.0° |
| H80 | C45 | C46 | O12 | 111.5° | 49.3° |
| H80 | C45 | C47 | C48 | 61.9° | 48.6° |
| H80 | C45 | C47 | H81 | 178.7° | 71.4° |
| H80 | C45 | C47 | H82 | 57.4° | 168.6° |
| H80 | C45 | C46 | O5 | 65.7° | 130.7° |
| H80 | C45 | N20 | C42 | 179.3° | 136.6° |
| C48 | C47 | H81 | H82 | 121.8° | 120.0° |
| C47 | C48 | N21 | C49 | 178.5° | 179.8° |
| C47 | C48 | N21 | C50 | 177.9° | 180.0° |
| C47 | C48 | N21 | H83 | 2.1° | 0.1° |
| C47 | C48 | C49 | N22 | 178.5° | 180.0° |
| C47 | C48 | C49 | H84 | 1.5° | 0.1° |
| H81 | C47 | C48 | N21 | 165.0° | 26.1° |
| H81 | C47 | C48 | C49 | 13.2° | 153.7° |
| H82 | C47 | C48 | N21 | 73.7° | 146.1° |
| H82 | C47 | C48 | C49 | 108.0° | 33.7° |
| C48 | N21 | C50 | H83 | 180.0° | 179.9° |
| N21 | C48 | C49 | N22 | 0.0° | 0.2° |
| N21 | C48 | C49 | H84 | 180.0° | 179.8° |
| C48 | N21 | C50 | N22 | 1.0° | 0.1° |
| C48 | N21 | C50 | H85 | 179.0° | 180.0° |
| C49 | C48 | N21 | C50 | 0.6° | 0.2° |
| C49 | C48 | N21 | H83 | 179.4° | 179.8° |
| C48 | C49 | N22 | H84 | 180.0° | 179.9° |
| C48 | C49 | N22 | C50 | 0.7° | 0.1° |
| C48 | C49 | N22 | H86 | 179.3° | 180.0° |
| N21 | C50 | N22 | C49 | 1.0° | 0.0° |
| N21 | C50 | N22 | H85 | 180.0° | 179.9° |
| N21 | C50 | N22 | H86 | 179.0° | 179.9° |
| H83 | N21 | C50 | N22 | 179.0° | 179.8° |
| H83 | N21 | C50 | H85 | 1.0° | 0.1° |
| C49 | N22 | C50 | H86 | 180.0° | 179.9° |
| C49 | N22 | C50 | H85 | 179.0° | 179.9° |
| H84 | C49 | N22 | C50 | 179.3° | 179.8° |
| H84 | C49 | N22 | H86 | 0.6° | 0.1° |
| H85 | C50 | N22 | H86 | 1.0° | 0.1° |
