PRD_002133
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.51Å | 1.52Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | O1 | doub | 1.21Å | 1.23Å | |
| N2 | C5 | sing | 1.46Å | 1.45Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C5 | C7 | sing | 1.52Å | 1.54Å | |
| C5 | H10 | sing | 1.10Å | 1.10Å | |
| C6 | O2 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.10Å | 1.10Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| N3 | C14 | sing | 1.46Å | 1.47Å | |
| N3 | C18 | sing | 1.47Å | 1.48Å | |
| C14 | C15 | sing | 1.49Å | 1.53Å | |
| C14 | C16 | sing | 1.54Å | 1.53Å | |
| C14 | H17 | sing | 1.10Å | 1.10Å | |
| C15 | O3 | doub | 1.21Å | 1.23Å | |
| C16 | C17 | sing | 1.54Å | 1.52Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.54Å | 1.54Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| N4 | C19 | sing | 1.47Å | 1.45Å | |
| N4 | H24 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C19 | C21 | sing | 1.54Å | 1.54Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | O4 | doub | 1.21Å | 1.22Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | H28 | sing | 1.08Å | 1.08Å | |
| C24 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | H29 | sing | 1.08Å | 1.08Å | |
| C25 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | H30 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | H31 | sing | 1.08Å | 1.08Å | |
| C27 | H32 | sing | 1.08Å | 1.08Å | |
| N5 | C28 | sing | 1.48Å | 1.45Å | |
| N5 | H33 | sing | 0.98Å | 1.00Å | |
| C28 | C29 | sing | 1.51Å | 1.52Å | |
| C28 | C30 | sing | 1.53Å | 1.54Å | |
| C28 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | O5 | doub | 1.21Å | 1.21Å | |
| C29 | O6 | sing | 1.34Å | 1.30Å | |
| C30 | C31 | sing | 1.50Å | 1.51Å | |
| C30 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | H37 | sing | 1.08Å | 1.08Å | |
| C33 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
| C33 | H38 | sing | 1.08Å | 1.08Å | |
| C34 | C36 | doub | 1.39Å | 1.38Å | Aromatic |
| C34 | H39 | sing | 1.08Å | 1.08Å | |
| C35 | C36 | sing | 1.39Å | 1.39Å | Aromatic |
| C35 | H40 | sing | 1.08Å | 1.08Å | |
| O6 | H41 | sing | 0.97Å | 0.95Å | |
| C37 | C42 | sing | 1.51Å | 1.49Å | |
| C37 | C38 | doub | 1.35Å | 1.36Å | Aromatic |
| C37 | N8 | sing | 1.34Å | 1.36Å | Aromatic |
| C38 | N6 | sing | 1.36Å | 1.34Å | Aromatic |
| O7 | C39 | sing | 1.43Å | 1.43Å | |
| C39 | C40 | sing | 1.53Å | 1.49Å | |
| C40 | C41 | sing | 1.53Å | 1.51Å | |
| C41 | N6 | sing | 1.47Å | 1.46Å | |
| N6 | N7 | sing | 1.29Å | 1.35Å | Aromatic |
| N7 | N8 | doub | 1.29Å | 1.31Å | Aromatic |
| O8 | C42 | sing | 1.43Å | 1.41Å | |
| C38 | H42 | sing | 1.08Å | 1.08Å | |
| C39 | H43 | sing | 1.09Å | 1.10Å | |
| C39 | H44 | sing | 1.09Å | 1.10Å | |
| C40 | H45 | sing | 1.09Å | 1.10Å | |
| C40 | H46 | sing | 1.09Å | 1.10Å | |
| C41 | H47 | sing | 1.09Å | 1.10Å | |
| C41 | H48 | sing | 1.09Å | 1.10Å | |
| C42 | H49 | sing | 1.09Å | 1.10Å | |
| C42 | H50 | sing | 1.09Å | 1.10Å | |
| C4 | N2 | sing | 1.35Å | 1.33Å | |
| C13 | O8 | sing | 1.36Å | 1.37Å | |
| C6 | N3 | sing | 1.34Å | 1.35Å | |
| C15 | N4 | sing | 1.36Å | 1.34Å | |
| C20 | N5 | sing | 1.37Å | 1.33Å | |
| C36 | O7 | sing | 1.36Å | 1.37Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 115.0° | 111.0° |
| C1 | N1 | H1 | 108.1° | 111.0° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H4 | 109.5° | 109.5° |
| C2 | N1 | H1 | 108.1° | 111.0° |
| N1 | C2 | C3 | 111.1° | 109.5° |
| N1 | C2 | C4 | 111.6° | 109.5° |
| N1 | C2 | H5 | 108.6° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H4 | 109.4° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| C3 | C2 | C4 | 109.6° | 109.5° |
| C3 | C2 | H5 | 107.8° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| C2 | C3 | H8 | 109.5° | 109.5° |
| C4 | C2 | H5 | 107.9° | 109.5° |
| C2 | C4 | O1 | 120.8° | 120.0° |
| C2 | C4 | N2 | 115.6° | 120.0° |
| H6 | C3 | H7 | 109.4° | 109.5° |
| H6 | C3 | H8 | 109.4° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| O1 | C4 | N2 | 123.6° | 120.1° |
| C5 | N2 | H9 | 118.3° | 120.0° |
| N2 | C5 | C6 | 109.1° | 108.9° |
| N2 | C5 | C7 | 108.7° | 110.3° |
| N2 | C5 | H10 | 110.6° | 108.8° |
| C5 | N2 | C4 | 123.4° | 120.0° |
| H9 | N2 | C4 | 118.2° | 120.0° |
| C6 | C5 | C7 | 109.7° | 111.5° |
| C6 | C5 | H10 | 109.4° | 108.3° |
| C5 | C6 | O2 | 118.9° | 119.5° |
| C5 | C6 | N3 | 119.9° | 119.9° |
| C7 | C5 | H10 | 109.3° | 108.9° |
| C5 | C7 | C8 | 113.7° | 111.8° |
| C5 | C7 | H11 | 108.4° | 109.6° |
| C5 | C7 | H12 | 108.4° | 109.0° |
| O2 | C6 | N3 | 121.2° | 120.6° |
| C8 | C7 | H11 | 108.4° | 108.8° |
| C8 | C7 | H12 | 108.4° | 108.8° |
| C7 | C8 | C9 | 120.7° | 119.1° |
| C7 | C8 | C10 | 120.9° | 121.1° |
| H11 | C7 | H12 | 109.5° | 108.7° |
| C9 | C8 | C10 | 118.4° | 119.8° |
| C8 | C9 | C11 | 121.0° | 120.4° |
| C8 | C9 | H13 | 119.5° | 119.8° |
| C8 | C10 | C12 | 121.2° | 120.1° |
| C8 | C10 | H14 | 119.4° | 120.1° |
| C11 | C9 | H13 | 119.5° | 119.9° |
| C9 | C11 | C13 | 119.8° | 120.0° |
| C9 | C11 | H15 | 120.1° | 120.2° |
| C12 | C10 | H14 | 119.4° | 119.7° |
| C10 | C12 | C13 | 119.6° | 120.2° |
| C10 | C12 | H16 | 120.2° | 120.1° |
| C13 | C11 | H15 | 120.1° | 119.8° |
| C11 | C13 | C12 | 119.8° | 119.6° |
| C11 | C13 | O8 | 113.1° | 119.9° |
| C13 | C12 | H16 | 120.2° | 119.7° |
| C12 | C13 | O8 | 127.1° | 120.6° |
| C14 | N3 | C18 | 112.0° | 108.9° |
| N3 | C14 | C15 | 109.5° | 113.2° |
| N3 | C14 | C16 | 103.5° | 107.8° |
| N3 | C14 | H17 | 111.3° | 108.0° |
| C14 | N3 | C6 | 118.1° | 127.6° |
| N3 | C18 | C17 | 104.0° | 107.2° |
| N3 | C18 | H22 | 110.8° | 109.4° |
| N3 | C18 | H23 | 110.8° | 109.8° |
| C18 | N3 | C6 | 129.9° | 123.5° |
| C15 | C14 | C16 | 111.6° | 111.9° |
| C15 | C14 | H17 | 110.4° | 108.5° |
| C14 | C15 | O3 | 120.4° | 120.0° |
| C14 | C15 | N4 | 116.5° | 121.2° |
| C16 | C14 | H17 | 110.4° | 107.2° |
| C14 | C16 | C17 | 103.7° | 102.4° |
| C14 | C16 | H18 | 110.9° | 110.9° |
| C14 | C16 | H19 | 110.9° | 110.5° |
| O3 | C15 | N4 | 123.0° | 118.8° |
| C17 | C16 | H18 | 110.9° | 111.0° |
| C17 | C16 | H19 | 110.9° | 110.6° |
| C16 | C17 | C18 | 105.6° | 105.9° |
| C16 | C17 | H20 | 110.4° | 110.6° |
| C16 | C17 | H21 | 110.4° | 109.6° |
| H18 | C16 | H19 | 109.5° | 111.1° |
| C18 | C17 | H20 | 110.5° | 110.4° |
| C18 | C17 | H21 | 110.5° | 109.7° |
| C17 | C18 | H22 | 110.8° | 109.9° |
| C17 | C18 | H23 | 110.8° | 110.2° |
| H20 | C17 | H21 | 109.4° | 110.6° |
| H22 | C18 | H23 | 109.5° | 110.2° |
| C19 | N4 | H24 | 119.2° | 121.4° |
| N4 | C19 | C20 | 109.7° | 111.9° |
| N4 | C19 | C21 | 111.4° | 108.5° |
| N4 | C19 | H25 | 108.0° | 109.1° |
| C19 | N4 | C15 | 121.5° | 118.1° |
| H24 | N4 | C15 | 119.3° | 120.4° |
| C20 | C19 | C21 | 113.4° | 109.4° |
| C20 | C19 | H25 | 107.1° | 109.2° |
| C19 | C20 | O4 | 120.4° | 121.0° |
| C19 | C20 | N5 | 116.5° | 116.5° |
| C21 | C19 | H25 | 107.0° | 108.7° |
| C19 | C21 | C22 | 114.4° | 109.5° |
| C19 | C21 | H26 | 108.2° | 109.4° |
| C19 | C21 | H27 | 108.2° | 109.5° |
| O4 | C20 | N5 | 123.1° | 122.5° |
| C22 | C21 | H26 | 108.2° | 109.5° |
| C22 | C21 | H27 | 108.2° | 109.5° |
| C21 | C22 | C23 | 120.7° | 120.0° |
| C21 | C22 | C24 | 120.9° | 120.0° |
| H26 | C21 | H27 | 109.5° | 109.4° |
| C23 | C22 | C24 | 118.4° | 120.0° |
| C22 | C23 | C25 | 120.8° | 120.0° |
| C22 | C23 | H28 | 119.6° | 120.0° |
| C22 | C24 | C26 | 120.8° | 120.0° |
| C22 | C24 | H29 | 119.6° | 120.0° |
| C25 | C23 | H28 | 119.6° | 120.1° |
| C23 | C25 | C27 | 120.1° | 120.1° |
| C23 | C25 | H30 | 119.9° | 119.9° |
| C26 | C24 | H29 | 119.6° | 120.0° |
| C24 | C26 | C27 | 120.2° | 120.0° |
| C24 | C26 | H31 | 119.9° | 120.0° |
| C27 | C25 | H30 | 120.0° | 120.0° |
| C25 | C27 | C26 | 119.6° | 120.0° |
| C25 | C27 | H32 | 120.2° | 120.1° |
| C27 | C26 | H31 | 119.9° | 120.0° |
| C26 | C27 | H32 | 120.2° | 120.0° |
| C28 | N5 | H33 | 119.1° | 120.1° |
| N5 | C28 | C29 | 110.2° | 109.9° |
| N5 | C28 | C30 | 110.6° | 107.8° |
| N5 | C28 | H34 | 109.2° | 110.7° |
| C28 | N5 | C20 | 121.9° | 118.4° |
| H33 | N5 | C20 | 119.1° | 121.4° |
| C29 | C28 | C30 | 110.7° | 108.9° |
| C29 | C28 | H34 | 108.2° | 109.8° |
| C28 | C29 | O5 | 121.2° | 120.0° |
| C28 | C29 | O6 | 114.2° | 120.0° |
| C30 | C28 | H34 | 108.0° | 109.7° |
| C28 | C30 | C31 | 113.4° | 110.0° |
| C28 | C30 | H35 | 108.5° | 109.3° |
| C28 | C30 | H36 | 108.5° | 109.1° |
| O5 | C29 | O6 | 124.6° | 120.0° |
| C29 | O6 | H41 | 109.5° | 117.0° |
| C31 | C30 | H35 | 108.5° | 109.7° |
| C31 | C30 | H36 | 108.5° | 109.4° |
| C30 | C31 | C32 | 121.1° | 120.2° |
| C30 | C31 | C33 | 120.5° | 119.7° |
| H35 | C30 | H36 | 109.5° | 109.3° |
| C32 | C31 | C33 | 118.3° | 120.0° |
| C31 | C32 | C34 | 121.1° | 120.3° |
| C31 | C32 | H37 | 119.4° | 120.0° |
| C31 | C33 | C35 | 121.2° | 120.0° |
| C31 | C33 | H38 | 119.4° | 120.1° |
| C34 | C32 | H37 | 119.4° | 119.7° |
| C32 | C34 | C36 | 119.6° | 119.9° |
| C32 | C34 | H39 | 120.2° | 120.1° |
| C35 | C33 | H38 | 119.4° | 119.9° |
| C33 | C35 | C36 | 119.8° | 119.9° |
| C33 | C35 | H40 | 120.1° | 120.2° |
| C36 | C34 | H39 | 120.2° | 120.0° |
| C34 | C36 | C35 | 119.8° | 119.8° |
| C34 | C36 | O7 | 139.1° | 120.2° |
| C36 | C35 | H40 | 120.1° | 119.9° |
| C35 | C36 | O7 | 100.8° | 120.0° |
| C42 | C37 | C38 | 130.0° | 126.6° |
| C42 | C37 | N8 | 121.9° | 127.1° |
| C37 | C42 | O8 | 104.2° | 110.7° |
| C37 | C42 | H49 | 110.8° | 109.2° |
| C37 | C42 | H50 | 110.8° | 109.5° |
| C38 | C37 | N8 | 108.0° | 106.3° |
| C37 | C38 | N6 | 105.3° | 106.3° |
| C37 | C38 | H42 | 127.3° | 127.2° |
| C37 | N8 | N7 | 109.1° | 109.3° |
| C38 | N6 | C41 | 126.4° | 125.4° |
| C38 | N6 | N7 | 110.7° | 108.3° |
| N6 | C38 | H42 | 127.3° | 126.5° |
| O7 | C39 | C40 | 100.0° | 109.9° |
| O7 | C39 | H43 | 111.8° | 109.6° |
| O7 | C39 | H44 | 111.7° | 109.2° |
| C39 | O7 | C36 | 120.8° | 116.8° |
| C39 | C40 | C41 | 116.7° | 110.0° |
| C40 | C39 | H43 | 111.8° | 109.5° |
| C40 | C39 | H44 | 111.8° | 109.2° |
| C39 | C40 | H45 | 107.6° | 109.4° |
| C39 | C40 | H46 | 107.6° | 109.6° |
| C40 | C41 | N6 | 110.4° | 109.9° |
| C41 | C40 | H45 | 107.6° | 109.2° |
| C41 | C40 | H46 | 107.6° | 109.5° |
| C40 | C41 | H47 | 109.2° | 109.8° |
| C40 | C41 | H48 | 109.2° | 109.2° |
| C41 | N6 | N7 | 121.7° | 126.3° |
| N6 | C41 | H47 | 109.2° | 109.3° |
| N6 | C41 | H48 | 109.2° | 109.1° |
| N6 | N7 | N8 | 106.8° | 109.8° |
| O8 | C42 | H49 | 110.8° | 109.0° |
| O8 | C42 | H50 | 110.8° | 109.4° |
| C42 | O8 | C13 | 119.3° | 117.7° |
| H43 | C39 | H44 | 109.5° | 109.4° |
| H45 | C40 | H46 | 109.5° | 109.2° |
| H47 | C41 | H48 | 109.5° | 109.5° |
| H49 | C42 | H50 | 109.5° | 109.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H1 | 120.8° | 123.9° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H4 | 120.0° | 120.0° |
| N1 | C1 | H3 | H4 | 120.0° | 120.0° |
| C1 | N1 | C2 | C3 | 171.7° | 85.0° |
| C1 | N1 | C2 | C4 | 65.6° | 155.0° |
| C1 | N1 | C2 | H5 | 53.3° | 35.0° |
| C2 | N1 | C1 | H2 | 180.0° | 180.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.0° |
| C2 | N1 | C1 | H4 | 60.0° | 60.0° |
| N1 | C2 | C3 | C4 | 123.9° | 120.0° |
| N1 | C2 | C3 | H5 | 118.8° | 120.0° |
| N1 | C2 | C4 | H5 | 119.2° | 120.0° |
| N1 | C2 | C3 | H6 | 180.0° | 60.0° |
| N1 | C2 | C3 | H7 | 60.0° | 180.0° |
| N1 | C2 | C3 | H8 | 60.0° | 60.0° |
| N1 | C2 | C4 | O1 | 30.1° | 0.0° |
| N1 | C2 | C4 | N2 | 153.0° | 180.0° |
| H1 | N1 | C1 | H2 | 59.2° | 56.1° |
| H1 | N1 | C1 | H3 | 60.8° | 63.9° |
| H1 | N1 | C1 | H4 | 179.2° | 176.1° |
| H1 | N1 | C2 | C3 | 50.9° | 38.9° |
| H1 | N1 | C2 | C4 | 173.7° | 81.0° |
| H1 | N1 | C2 | H5 | 67.5° | 158.9° |
| H2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C3 | C2 | C4 | H5 | 117.2° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H8 | 120.0° | 120.0° |
| C2 | C3 | H7 | H8 | 120.0° | 120.0° |
| C3 | C2 | C4 | O1 | 93.4° | 120.0° |
| C3 | C2 | C4 | N2 | 83.5° | 60.0° |
| C4 | C2 | C3 | H6 | 56.1° | 60.0° |
| C4 | C2 | C3 | H7 | 176.1° | 60.0° |
| C4 | C2 | C3 | H8 | 63.9° | 180.0° |
| C2 | C4 | O1 | N2 | 176.7° | 180.0° |
| C2 | C4 | N2 | C5 | 176.3° | 180.0° |
| C2 | C4 | N2 | H9 | 3.7° | 0.1° |
| H5 | C2 | C3 | H6 | 61.2° | 180.0° |
| H5 | C2 | C3 | H7 | 58.8° | 60.0° |
| H5 | C2 | C3 | H8 | 178.8° | 60.0° |
| H5 | C2 | C4 | O1 | 149.4° | 120.0° |
| H5 | C2 | C4 | N2 | 33.7° | 59.9° |
| H6 | C3 | H7 | H8 | 120.0° | 120.0° |
| O1 | C4 | N2 | C5 | 6.9° | 0.0° |
| O1 | C4 | N2 | H9 | 173.1° | 180.0° |
| C5 | N2 | H9 | C4 | 180.0° | 179.9° |
| N2 | C5 | C6 | C7 | 119.0° | 122.0° |
| N2 | C5 | C6 | H10 | 121.1° | 118.2° |
| N2 | C5 | C7 | H10 | 120.9° | 119.3° |
| N2 | C5 | C6 | O2 | 53.5° | 20.0° |
| N2 | C5 | C7 | C8 | 175.6° | 22.0° |
| N2 | C5 | C7 | H11 | 63.8° | 142.7° |
| N2 | C5 | C7 | H12 | 55.0° | 98.4° |
| N2 | C5 | C6 | N3 | 127.5° | 159.3° |
| H9 | N2 | C5 | C6 | 72.4° | 95.0° |
| H9 | N2 | C5 | C7 | 47.2° | 27.8° |
| H9 | N2 | C5 | H10 | 167.3° | 147.1° |
| C6 | C5 | C7 | H10 | 120.0° | 119.5° |
| C5 | C6 | O2 | N3 | 179.0° | 179.3° |
| C6 | C5 | C7 | C8 | 56.4° | 99.2° |
| C6 | C5 | C7 | H11 | 177.0° | 21.5° |
| C6 | C5 | C7 | H12 | 64.2° | 140.4° |
| C5 | C6 | N3 | C14 | 176.2° | 171.7° |
| C5 | C6 | N3 | C18 | 4.5° | 7.5° |
| C6 | C5 | N2 | C4 | 107.6° | 84.9° |
| C7 | C5 | C6 | O2 | 65.5° | 102.1° |
| C5 | C7 | C8 | H11 | 120.6° | 121.2° |
| C5 | C7 | C8 | H12 | 120.6° | 120.5° |
| C5 | C7 | H11 | H12 | 118.1° | 119.1° |
| C5 | C7 | C8 | C9 | 109.3° | 100.9° |
| C5 | C7 | C8 | C10 | 70.5° | 80.1° |
| C7 | C5 | N2 | C4 | 132.8° | 152.3° |
| C7 | C5 | C6 | N3 | 113.5° | 78.6° |
| H10 | C5 | C6 | O2 | 174.6° | 138.1° |
| H10 | C5 | C7 | C8 | 63.6° | 141.3° |
| H10 | C5 | C7 | H11 | 57.1° | 98.0° |
| H10 | C5 | C7 | H12 | 175.8° | 20.9° |
| H10 | C5 | N2 | C4 | 12.7° | 32.9° |
| H10 | C5 | C6 | N3 | 6.4° | 41.2° |
| O2 | C6 | N3 | C14 | 2.7° | 7.6° |
| O2 | C6 | N3 | C18 | 176.5° | 173.2° |
| C8 | C7 | H11 | H12 | 118.1° | 118.4° |
| C7 | C8 | C9 | C10 | 179.7° | 179.0° |
| C7 | C8 | C9 | C11 | 178.9° | 179.8° |
| C7 | C8 | C9 | H13 | 1.1° | 1.0° |
| C7 | C8 | C10 | C12 | 178.1° | 180.0° |
| C7 | C8 | C10 | H14 | 1.9° | 0.0° |
| H11 | C7 | C8 | C9 | 130.1° | 20.3° |
| H11 | C7 | C8 | C10 | 50.1° | 158.7° |
| H12 | C7 | C8 | C9 | 11.3° | 138.6° |
| H12 | C7 | C8 | C10 | 168.9° | 40.4° |
| C8 | C9 | C11 | H13 | 180.0° | 179.1° |
| C9 | C8 | C10 | C12 | 1.6° | 1.1° |
| C9 | C8 | C10 | H14 | 178.4° | 179.0° |
| C8 | C9 | C11 | C13 | 1.7° | 0.3° |
| C8 | C9 | C11 | H15 | 178.3° | 179.6° |
| C10 | C8 | C9 | C11 | 0.8° | 1.2° |
| C10 | C8 | C9 | H13 | 179.2° | 178.0° |
| C8 | C10 | C12 | H14 | 180.0° | 179.9° |
| C8 | C10 | C12 | C13 | 0.1° | 0.2° |
| C8 | C10 | C12 | H16 | 179.9° | 179.9° |
| C9 | C11 | C13 | H15 | 180.0° | 180.0° |
| C9 | C11 | C13 | C12 | 3.4° | 0.6° |
| C9 | C11 | C13 | O8 | 175.8° | 178.9° |
| H13 | C9 | C11 | C13 | 178.3° | 178.8° |
| H13 | C9 | C11 | H15 | 1.7° | 1.2° |
| C10 | C12 | C13 | C11 | 2.7° | 0.6° |
| C10 | C12 | C13 | H16 | 180.0° | 179.7° |
| C10 | C12 | C13 | O8 | 176.4° | 178.8° |
| H14 | C10 | C12 | C13 | 179.9° | 179.9° |
| H14 | C10 | C12 | H16 | 0.1° | 0.2° |
| C11 | C13 | C12 | O8 | 179.1° | 179.4° |
| C11 | C13 | C12 | H16 | 177.3° | 179.1° |
| C11 | C13 | O8 | C42 | 178.4° | 71.0° |
| H15 | C11 | C13 | C12 | 176.6° | 179.5° |
| H15 | C11 | C13 | O8 | 4.2° | 1.1° |
| C12 | C13 | O8 | C42 | 0.7° | 109.6° |
| H16 | C12 | C13 | O8 | 3.6° | 1.5° |
| C14 | N3 | C18 | C6 | 179.3° | 179.3° |
| N3 | C14 | C15 | C16 | 113.9° | 122.0° |
| N3 | C14 | C15 | H17 | 122.8° | 119.9° |
| N3 | C14 | C16 | H17 | 119.1° | 116.1° |
| N3 | C14 | C15 | O3 | 29.2° | 17.8° |
| N3 | C14 | C16 | C17 | 32.2° | 27.7° |
| N3 | C14 | C16 | H18 | 151.2° | 90.7° |
| N3 | C14 | C16 | H19 | 86.9° | 145.6° |
| C14 | N3 | C18 | C17 | 1.2° | 2.6° |
| C14 | N3 | C18 | H22 | 120.4° | 116.5° |
| C14 | N3 | C18 | H23 | 117.9° | 122.4° |
| N3 | C14 | C15 | N4 | 150.5° | 163.5° |
| C18 | N3 | C14 | C15 | 98.0° | 143.7° |
| C18 | N3 | C14 | C16 | 21.1° | 19.4° |
| C18 | N3 | C14 | H17 | 139.6° | 96.1° |
| N3 | C18 | C17 | C16 | 19.4° | 15.0° |
| N3 | C18 | C17 | H22 | 119.1° | 118.8° |
| N3 | C18 | C17 | H23 | 119.2° | 119.5° |
| N3 | C18 | C17 | H20 | 100.0° | 134.7° |
| N3 | C18 | C17 | H21 | 138.8° | 103.2° |
| N3 | C18 | H22 | H23 | 122.6° | 120.8° |
| C15 | C14 | C16 | H17 | 123.3° | 118.9° |
| C14 | C15 | O3 | N4 | 179.7° | 178.7° |
| C15 | C14 | C16 | C17 | 85.4° | 152.8° |
| C15 | C14 | C16 | H18 | 33.6° | 34.3° |
| C15 | C14 | C16 | H19 | 155.5° | 89.4° |
| C14 | C15 | N4 | C19 | 177.9° | 161.0° |
| C14 | C15 | N4 | H24 | 2.0° | 19.0° |
| C15 | C14 | N3 | C6 | 82.6° | 37.0° |
| C16 | C14 | C15 | O3 | 84.7° | 104.2° |
| C14 | C16 | C17 | H18 | 119.1° | 118.4° |
| C14 | C16 | C17 | H19 | 119.1° | 117.8° |
| C14 | C16 | H18 | H19 | 122.7° | 123.4° |
| C14 | C16 | C17 | C18 | 32.1° | 25.5° |
| C14 | C16 | C17 | H20 | 87.3° | 145.0° |
| C14 | C16 | C17 | H21 | 151.5° | 92.8° |
| C16 | C14 | N3 | C6 | 158.3° | 161.3° |
| C16 | C14 | C15 | N4 | 95.5° | 74.4° |
| H17 | C14 | C15 | O3 | 152.1° | 137.7° |
| H17 | C14 | C16 | C17 | 151.3° | 88.3° |
| H17 | C14 | C16 | H18 | 89.6° | 153.2° |
| H17 | C14 | C16 | H19 | 32.2° | 29.5° |
| H17 | C14 | N3 | C6 | 39.8° | 83.2° |
| H17 | C14 | C15 | N4 | 27.7° | 43.6° |
| O3 | C15 | N4 | C19 | 1.8° | 20.3° |
| O3 | C15 | N4 | H24 | 178.2° | 159.6° |
| C17 | C16 | H18 | H19 | 122.7° | 123.5° |
| C16 | C17 | C18 | H20 | 119.4° | 119.8° |
| C16 | C17 | C18 | H21 | 119.4° | 118.1° |
| C16 | C17 | H20 | H21 | 121.8° | 121.6° |
| C16 | C17 | C18 | H22 | 99.7° | 133.8° |
| C16 | C17 | C18 | H23 | 138.6° | 104.5° |
| H18 | C16 | C17 | C18 | 151.2° | 93.0° |
| H18 | C16 | C17 | H20 | 31.8° | 26.6° |
| H18 | C16 | C17 | H21 | 89.4° | 148.8° |
| H19 | C16 | C17 | C18 | 87.0° | 143.2° |
| H19 | C16 | C17 | H20 | 153.6° | 97.2° |
| H19 | C16 | C17 | H21 | 32.4° | 25.0° |
| C18 | C17 | H20 | H21 | 121.8° | 121.6° |
| C17 | C18 | H22 | H23 | 122.5° | 121.7° |
| C17 | C18 | N3 | C6 | 178.0° | 178.1° |
| H20 | C17 | C18 | H22 | 140.9° | 106.5° |
| H20 | C17 | C18 | H23 | 19.2° | 15.2° |
| H21 | C17 | C18 | H22 | 19.6° | 15.6° |
| H21 | C17 | C18 | H23 | 102.1° | 137.3° |
| H22 | C18 | N3 | C6 | 58.9° | 62.8° |
| H23 | C18 | N3 | C6 | 62.8° | 58.3° |
| C19 | N4 | H24 | C15 | 180.0° | 179.9° |
| N4 | C19 | C20 | C21 | 125.2° | 120.2° |
| N4 | C19 | C20 | H25 | 117.0° | 120.9° |
| N4 | C19 | C21 | H25 | 117.8° | 118.6° |
| N4 | C19 | C20 | O4 | 4.8° | 5.3° |
| N4 | C19 | C21 | C22 | 78.9° | 65.0° |
| N4 | C19 | C21 | H26 | 160.4° | 55.1° |
| N4 | C19 | C21 | H27 | 41.8° | 175.0° |
| N4 | C19 | C20 | N5 | 173.4° | 174.8° |
| H24 | N4 | C19 | C20 | 23.2° | 98.2° |
| H24 | N4 | C19 | C21 | 103.1° | 22.6° |
| H24 | N4 | C19 | H25 | 139.7° | 140.9° |
| C20 | C19 | C21 | H25 | 117.9° | 119.1° |
| C19 | C20 | O4 | N5 | 178.1° | 180.0° |
| C20 | C19 | C21 | C22 | 45.4° | 172.7° |
| C20 | C19 | C21 | H26 | 75.4° | 67.2° |
| C20 | C19 | C21 | H27 | 166.1° | 52.7° |
| C19 | C20 | N5 | C28 | 179.2° | 177.0° |
| C19 | C20 | N5 | H33 | 0.9° | 4.3° |
| C20 | C19 | N4 | C15 | 156.8° | 81.7° |
| C21 | C19 | C20 | O4 | 120.4° | 125.5° |
| C19 | C21 | C22 | H26 | 120.7° | 120.0° |
| C19 | C21 | C22 | H27 | 120.7° | 120.0° |
| C19 | C21 | H26 | H27 | 117.8° | 120.0° |
| C19 | C21 | C22 | C23 | 101.5° | 89.9° |
| C19 | C21 | C22 | C24 | 79.4° | 90.2° |
| C21 | C19 | N4 | C15 | 76.9° | 157.5° |
| C21 | C19 | C20 | N5 | 61.4° | 54.5° |
| H25 | C19 | C20 | O4 | 121.8° | 115.6° |
| H25 | C19 | C21 | C22 | 163.3° | 53.6° |
| H25 | C19 | C21 | H26 | 42.5° | 173.6° |
| H25 | C19 | C21 | H27 | 76.0° | 66.4° |
| H25 | C19 | N4 | C15 | 40.3° | 39.2° |
| H25 | C19 | C20 | N5 | 56.4° | 64.3° |
| O4 | C20 | N5 | C28 | 2.7° | 3.0° |
| O4 | C20 | N5 | H33 | 177.3° | 175.7° |
| C22 | C21 | H26 | H27 | 117.7° | 120.0° |
| C21 | C22 | C23 | C24 | 179.1° | 179.9° |
| C21 | C22 | C23 | C25 | 178.5° | 180.0° |
| C21 | C22 | C23 | H28 | 1.5° | 0.1° |
| C21 | C22 | C24 | C26 | 177.8° | 179.9° |
| C21 | C22 | C24 | H29 | 2.2° | 0.1° |
| H26 | C21 | C22 | C23 | 19.2° | 30.1° |
| H26 | C21 | C22 | C24 | 159.9° | 149.8° |
| H27 | C21 | C22 | C23 | 137.8° | 150.1° |
| H27 | C21 | C22 | C24 | 41.3° | 29.8° |
| C22 | C23 | C25 | H28 | 180.0° | 179.9° |
| C23 | C22 | C24 | C26 | 1.3° | 0.2° |
| C23 | C22 | C24 | H29 | 178.7° | 179.7° |
| C22 | C23 | C25 | C27 | 0.2° | 0.1° |
| C22 | C23 | C25 | H30 | 179.8° | 180.0° |
| C24 | C22 | C23 | C25 | 0.7° | 0.2° |
| C24 | C22 | C23 | H28 | 179.4° | 179.8° |
| C22 | C24 | C26 | H29 | 180.0° | 180.0° |
| C22 | C24 | C26 | C27 | 1.2° | 0.0° |
| C22 | C24 | C26 | H31 | 178.8° | 179.9° |
| C23 | C25 | C27 | H30 | 180.0° | 179.9° |
| C23 | C25 | C27 | C26 | 0.3° | 0.3° |
| C23 | C25 | C27 | H32 | 179.7° | 179.9° |
| H28 | C23 | C25 | C27 | 179.8° | 180.0° |
| H28 | C23 | C25 | H30 | 0.2° | 0.1° |
| C24 | C26 | C27 | C25 | 0.4° | 0.2° |
| C24 | C26 | C27 | H31 | 180.0° | 179.9° |
| C24 | C26 | C27 | H32 | 179.7° | 180.0° |
| H29 | C24 | C26 | C27 | 178.8° | 179.9° |
| H29 | C24 | C26 | H31 | 1.2° | 0.0° |
| C25 | C27 | C26 | H32 | 180.0° | 179.8° |
| C25 | C27 | C26 | H31 | 179.7° | 179.7° |
| H30 | C25 | C27 | C26 | 179.7° | 179.8° |
| H30 | C25 | C27 | H32 | 0.3° | 0.0° |
| H31 | C26 | C27 | H32 | 0.3° | 0.1° |
| C28 | N5 | H33 | C20 | 180.0° | 178.7° |
| N5 | C28 | C29 | C30 | 122.6° | 117.9° |
| N5 | C28 | C29 | H34 | 119.3° | 122.0° |
| N5 | C28 | C30 | H34 | 119.4° | 120.6° |
| N5 | C28 | C29 | O5 | 155.3° | 20.1° |
| N5 | C28 | C29 | O6 | 26.2° | 160.0° |
| N5 | C28 | C30 | C31 | 52.2° | 98.7° |
| N5 | C28 | C30 | H35 | 172.7° | 21.8° |
| N5 | C28 | C30 | H36 | 68.4° | 141.3° |
| H33 | N5 | C28 | C29 | 37.0° | 110.1° |
| H33 | N5 | C28 | C30 | 85.6° | 8.5° |
| H33 | N5 | C28 | H34 | 155.7° | 128.5° |
| C29 | C28 | C30 | H34 | 118.3° | 120.2° |
| C28 | C29 | O5 | O6 | 178.3° | 179.9° |
| C29 | C28 | C30 | C31 | 70.2° | 142.0° |
| C29 | C28 | C30 | H35 | 50.4° | 97.5° |
| C29 | C28 | C30 | H36 | 169.3° | 22.0° |
| C28 | C29 | O6 | H41 | 178.4° | 180.0° |
| C29 | C28 | N5 | C20 | 143.0° | 71.2° |
| C30 | C28 | C29 | O5 | 82.1° | 97.9° |
| C30 | C28 | C29 | O6 | 96.4° | 82.0° |
| C28 | C30 | C31 | H35 | 120.6° | 120.3° |
| C28 | C30 | C31 | H36 | 120.6° | 119.8° |
| C28 | C30 | H35 | H36 | 118.2° | 119.4° |
| C28 | C30 | C31 | C32 | 80.4° | 99.7° |
| C28 | C30 | C31 | C33 | 99.2° | 80.2° |
| C30 | C28 | N5 | C20 | 94.3° | 170.1° |
| H34 | C28 | C29 | O5 | 36.1° | 142.0° |
| H34 | C28 | C29 | O6 | 145.5° | 38.0° |
| H34 | C28 | C30 | C31 | 171.6° | 21.8° |
| H34 | C28 | C30 | H35 | 67.9° | 142.3° |
| H34 | C28 | C30 | H36 | 51.0° | 98.2° |
| H34 | C28 | N5 | C20 | 24.3° | 50.2° |
| O5 | C29 | O6 | H41 | 0.0° | 0.0° |
| C31 | C30 | H35 | H36 | 118.2° | 119.9° |
| C30 | C31 | C32 | C33 | 179.6° | 179.9° |
| C30 | C31 | C32 | C34 | 179.4° | 179.5° |
| C30 | C31 | C32 | H37 | 0.7° | 0.6° |
| C30 | C31 | C33 | C35 | 178.4° | 179.6° |
| C30 | C31 | C33 | H38 | 1.6° | 0.4° |
| H35 | C30 | C31 | C32 | 40.2° | 20.6° |
| H35 | C30 | C31 | C33 | 140.2° | 159.5° |
| H36 | C30 | C31 | C32 | 159.1° | 140.5° |
| H36 | C30 | C31 | C33 | 21.4° | 39.6° |
| C31 | C32 | C34 | H37 | 180.0° | 179.9° |
| C32 | C31 | C33 | C35 | 2.0° | 0.5° |
| C32 | C31 | C33 | H38 | 178.0° | 179.5° |
| C31 | C32 | C34 | C36 | 3.0° | 0.2° |
| C31 | C32 | C34 | H39 | 177.0° | 179.9° |
| C33 | C31 | C32 | C34 | 0.2° | 0.7° |
| C33 | C31 | C32 | H37 | 179.8° | 179.3° |
| C31 | C33 | C35 | H38 | 180.0° | 180.0° |
| C31 | C33 | C35 | C36 | 1.4° | 0.1° |
| C31 | C33 | C35 | H40 | 178.6° | 179.8° |
| C32 | C34 | C36 | H39 | 180.0° | 179.9° |
| C32 | C34 | C36 | C35 | 3.6° | 0.5° |
| C32 | C34 | C36 | O7 | 176.7° | 179.2° |
| H37 | C32 | C34 | C36 | 177.0° | 179.8° |
| H37 | C32 | C34 | H39 | 3.1° | 0.2° |
| C33 | C35 | C36 | C34 | 1.4° | 0.6° |
| C33 | C35 | C36 | H40 | 180.0° | 179.9° |
| C33 | C35 | C36 | O7 | 176.8° | 179.0° |
| H38 | C33 | C35 | C36 | 178.6° | 179.8° |
| H38 | C33 | C35 | H40 | 1.4° | 0.2° |
| C34 | C36 | C35 | O7 | 175.4° | 179.6° |
| C34 | C36 | C35 | H40 | 178.6° | 179.3° |
| C34 | C36 | O7 | C39 | 28.1° | 46.6° |
| H39 | C34 | C36 | C35 | 176.4° | 179.5° |
| H39 | C34 | C36 | O7 | 3.3° | 0.9° |
| C35 | C36 | O7 | C39 | 145.8° | 133.8° |
| H40 | C35 | C36 | O7 | 3.2° | 1.1° |
| C42 | C37 | C38 | N8 | 176.8° | 179.9° |
| C42 | C37 | C38 | N6 | 176.5° | 179.9° |
| C42 | C37 | N8 | N7 | 175.7° | 179.8° |
| C37 | C42 | O8 | H49 | 119.1° | 120.1° |
| C37 | C42 | O8 | H50 | 119.2° | 120.8° |
| C42 | C37 | C38 | H42 | 3.5° | 0.2° |
| C37 | C42 | H49 | H50 | 122.5° | 119.6° |
| C37 | C42 | O8 | C13 | 172.4° | 132.0° |
| C37 | C38 | N6 | H42 | 180.0° | 179.9° |
| C37 | C38 | N6 | C41 | 166.8° | 179.9° |
| C37 | C38 | N6 | N7 | 0.9° | 0.1° |
| C38 | C37 | N8 | N7 | 1.4° | 0.1° |
| C38 | C37 | C42 | O8 | 100.4° | 37.5° |
| C38 | C37 | C42 | H49 | 140.5° | 157.5° |
| C38 | C37 | C42 | H50 | 18.8° | 83.3° |
| N8 | C37 | C38 | N6 | 0.3° | 0.0° |
| C37 | N8 | N7 | N6 | 1.9° | 0.2° |
| N8 | C37 | C42 | O8 | 83.2° | 142.4° |
| N8 | C37 | C38 | H42 | 179.7° | 179.9° |
| N8 | C37 | C42 | H49 | 35.9° | 22.4° |
| N8 | C37 | C42 | H50 | 157.6° | 96.9° |
| C38 | N6 | C41 | C40 | 52.2° | 51.7° |
| C38 | N6 | C41 | N7 | 166.5° | 180.0° |
| C38 | N6 | N7 | N8 | 1.8° | 0.2° |
| C38 | N6 | C41 | H47 | 172.3° | 68.8° |
| C38 | N6 | C41 | H48 | 68.0° | 171.4° |
| O7 | C39 | C40 | H43 | 118.4° | 120.5° |
| O7 | C39 | C40 | H44 | 118.4° | 119.7° |
| O7 | C39 | C40 | C41 | 118.8° | 136.0° |
| O7 | C39 | H43 | H44 | 124.4° | 119.7° |
| O7 | C39 | C40 | H45 | 2.2° | 16.0° |
| O7 | C39 | C40 | H46 | 120.1° | 103.6° |
| C39 | C40 | C41 | H45 | 121.0° | 120.0° |
| C39 | C40 | C41 | H46 | 121.0° | 120.5° |
| C39 | C40 | C41 | N6 | 162.4° | 124.8° |
| C40 | C39 | H43 | H44 | 124.4° | 119.7° |
| C39 | C40 | H45 | H46 | 116.7° | 119.9° |
| C39 | C40 | C41 | H47 | 77.5° | 4.6° |
| C39 | C40 | C41 | H48 | 42.3° | 115.6° |
| C40 | C39 | O7 | C36 | 96.1° | 129.0° |
| C40 | C41 | N6 | H47 | 120.1° | 120.5° |
| C40 | C41 | N6 | H48 | 120.1° | 119.7° |
| C40 | C41 | N6 | N7 | 114.3° | 128.3° |
| C41 | C40 | C39 | H43 | 122.7° | 103.6° |
| C41 | C40 | C39 | H44 | 0.4° | 16.3° |
| C41 | C40 | H45 | H46 | 116.7° | 119.7° |
| C40 | C41 | H47 | H48 | 119.6° | 119.9° |
| C41 | N6 | N7 | N8 | 166.6° | 179.9° |
| C41 | N6 | C38 | H42 | 13.2° | 0.0° |
| N6 | C41 | C40 | H45 | 41.3° | 115.2° |
| N6 | C41 | C40 | H46 | 76.6° | 4.3° |
| N6 | C41 | H47 | H48 | 119.6° | 119.5° |
| N7 | N6 | C38 | H42 | 179.1° | 180.0° |
| N7 | N6 | C41 | H47 | 5.9° | 111.1° |
| N7 | N6 | C41 | H48 | 125.6° | 8.6° |
| O8 | C42 | H49 | H50 | 122.5° | 119.3° |
| H43 | C39 | C40 | H45 | 116.2° | 136.5° |
| H43 | C39 | C40 | H46 | 1.7° | 16.8° |
| H43 | C39 | O7 | C36 | 22.3° | 8.5° |
| H44 | C39 | C40 | H45 | 120.6° | 103.7° |
| H44 | C39 | C40 | H46 | 121.5° | 136.7° |
| H44 | C39 | O7 | C36 | 145.4° | 111.3° |
| H45 | C40 | C41 | H47 | 161.5° | 124.6° |
| H45 | C40 | C41 | H48 | 78.8° | 4.5° |
| H46 | C40 | C41 | H47 | 43.5° | 115.9° |
| H46 | C40 | C41 | H48 | 163.3° | 124.0° |
| H49 | C42 | O8 | C13 | 53.3° | 107.9° |
| H50 | C42 | O8 | C13 | 68.4° | 11.2° |
