PRD_002101
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.33Å | 1.30Å | Aromatic |
| N1 | C6 | sing | 1.31Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.47Å | |
| C1 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | O1 | doub | 1.22Å | 1.26Å | |
| C3 | O2 | sing | 1.36Å | 1.43Å | |
| C3 | C4 | doub | 1.39Å | 1.29Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.31Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | C7 | sing | 1.47Å | 1.34Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.50Å | 1.47Å | |
| C7 | C9 | sing | 1.53Å | 1.50Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | O3 | doub | 1.21Å | 1.26Å | |
| C9 | O4 | sing | 1.45Å | 1.32Å | |
| C9 | C10 | sing | 1.53Å | 1.46Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| N3 | C11 | sing | 1.48Å | 1.53Å | |
| C11 | C12 | sing | 1.50Å | 1.50Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | O5 | doub | 1.21Å | 1.21Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| N4 | C15 | sing | 1.46Å | 1.36Å | |
| N4 | C19 | sing | 1.46Å | 1.39Å | |
| C15 | C16 | sing | 1.51Å | 1.47Å | |
| C15 | C17 | sing | 1.53Å | 1.46Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | O6 | doub | 1.21Å | 1.19Å | |
| C17 | C18 | sing | 1.54Å | 1.38Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.42Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| N5 | C20 | sing | 1.48Å | 1.47Å | |
| N5 | C31 | sing | 1.46Å | 1.35Å | |
| C20 | C21 | sing | 1.50Å | 1.50Å | |
| C20 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | O7 | doub | 1.21Å | 1.21Å | |
| C22 | C23 | sing | 1.51Å | 1.55Å | |
| C23 | C24 | sing | 1.38Å | 1.36Å | Aromatic |
| C23 | C28 | doub | 1.38Å | 1.49Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.48Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.34Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.47Å | Aromatic |
| C26 | N6 | sing | 1.40Å | 1.39Å | |
| C27 | C28 | sing | 1.38Å | 1.34Å | Aromatic |
| N6 | C29 | sing | 1.47Å | 1.40Å | |
| N6 | C30 | sing | 1.47Å | 1.43Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C31 | H26 | sing | 1.09Å | 1.10Å | |
| C31 | H27 | sing | 1.09Å | 1.10Å | |
| C31 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | H31 | sing | 1.08Å | 1.08Å | |
| C28 | H32 | sing | 1.08Å | 1.08Å | |
| C25 | H33 | sing | 1.08Å | 1.08Å | |
| C27 | H34 | sing | 1.08Å | 1.08Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| C30 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | H39 | sing | 1.09Å | 1.10Å | |
| C30 | H40 | sing | 1.09Å | 1.10Å | |
| C32 | C34 | sing | 1.53Å | 1.48Å | |
| C32 | O8 | sing | 1.43Å | 1.37Å | |
| C33 | C35 | sing | 1.51Å | 1.55Å | |
| C33 | O9 | doub | 1.21Å | 1.17Å | |
| N7 | C34 | sing | 1.47Å | 1.45Å | |
| N7 | C41 | sing | 1.47Å | 1.46Å | |
| N7 | C36 | sing | 1.47Å | 1.46Å | |
| O8 | C42 | sing | 1.43Å | 1.39Å | |
| C35 | N8 | sing | 1.46Å | 1.42Å | |
| C35 | C37 | sing | 1.53Å | 1.46Å | |
| N8 | C40 | sing | 1.45Å | 1.42Å | |
| C36 | C42 | sing | 1.53Å | 1.51Å | |
| C37 | C38 | sing | 1.51Å | 1.47Å | |
| C38 | C39 | doub | 1.30Å | 1.32Å | |
| C39 | C40 | sing | 1.50Å | 1.52Å | |
| C39 | C41 | sing | 1.51Å | 1.54Å | |
| C32 | H41 | sing | 1.09Å | 1.10Å | |
| C32 | H42 | sing | 1.09Å | 1.10Å | |
| C34 | H43 | sing | 1.09Å | 1.10Å | |
| C34 | H44 | sing | 1.09Å | 1.10Å | |
| C35 | H45 | sing | 1.10Å | 1.10Å | |
| C36 | H46 | sing | 1.09Å | 1.10Å | |
| C36 | H47 | sing | 1.09Å | 1.10Å | |
| C37 | H48 | sing | 1.09Å | 1.10Å | |
| C37 | H49 | sing | 1.09Å | 1.10Å | |
| C38 | H50 | sing | 1.08Å | 1.08Å | |
| C40 | H51 | sing | 1.09Å | 1.10Å | |
| C40 | H52 | sing | 1.09Å | 1.10Å | |
| C41 | H53 | sing | 1.09Å | 1.10Å | |
| C41 | H54 | sing | 1.09Å | 1.10Å | |
| C42 | H55 | sing | 1.09Å | 1.10Å | |
| C42 | H56 | sing | 1.09Å | 1.10Å | |
| C43 | O10 | doub | 1.21Å | 1.15Å | |
| N9 | H57 | sing | 0.97Å | 1.00Å | |
| C44 | C43 | sing | 1.51Å | 1.47Å | |
| C44 | N9 | sing | 1.49Å | 1.44Å | |
| C44 | C45 | sing | 1.51Å | 1.45Å | |
| C44 | H58 | sing | 1.09Å | 1.10Å | |
| C45 | C49 | sing | 1.38Å | 1.32Å | Aromatic |
| C46 | C47 | sing | 1.38Å | 1.31Å | Aromatic |
| C46 | H59 | sing | 1.08Å | 1.08Å | |
| C47 | H60 | sing | 1.08Å | 1.08Å | |
| C48 | C46 | doub | 1.38Å | 1.47Å | Aromatic |
| C48 | H61 | sing | 1.08Å | 1.08Å | |
| C49 | C47 | doub | 1.38Å | 1.45Å | Aromatic |
| C49 | H62 | sing | 1.08Å | 1.08Å | |
| C50 | C45 | doub | 1.38Å | 1.42Å | Aromatic |
| C50 | C48 | sing | 1.38Å | 1.32Å | Aromatic |
| C50 | H63 | sing | 1.08Å | 1.08Å | |
| C2 | N2 | sing | 1.35Å | 1.36Å | |
| O4 | C43 | sing | 1.34Å | 1.34Å | |
| C8 | N3 | sing | 1.37Å | 1.61Å | |
| C12 | N4 | sing | 1.35Å | 1.50Å | |
| C16 | N5 | sing | 1.37Å | 1.50Å | |
| C21 | N8 | sing | 1.35Å | 1.49Å | |
| C33 | N9 | sing | 1.37Å | 1.41Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C6 | 122.4° | 121.7° |
| N1 | C1 | C2 | 120.6° | 119.8° |
| N1 | C1 | C3 | 121.7° | 120.4° |
| N1 | C6 | C5 | 117.5° | 121.0° |
| N1 | C6 | H1 | 121.3° | 119.5° |
| C2 | C1 | C3 | 117.2° | 119.8° |
| C1 | C2 | O1 | 117.1° | 120.0° |
| C1 | C2 | N2 | 119.3° | 120.0° |
| C1 | C3 | O2 | 114.8° | 120.5° |
| C1 | C3 | C4 | 116.2° | 118.9° |
| O1 | C2 | N2 | 123.1° | 120.0° |
| O2 | C3 | C4 | 129.0° | 120.6° |
| C3 | O2 | H2 | 109.5° | 114.0° |
| C3 | C4 | C5 | 122.7° | 118.4° |
| C3 | C4 | H3 | 118.7° | 120.8° |
| C4 | C5 | C6 | 119.4° | 119.5° |
| C5 | C4 | H3 | 118.6° | 120.8° |
| C4 | C5 | H4 | 120.3° | 120.2° |
| C5 | C6 | H1 | 121.3° | 119.5° |
| C6 | C5 | H4 | 120.3° | 120.3° |
| C7 | N2 | H5 | 118.1° | 120.0° |
| N2 | C7 | C8 | 94.1° | 109.4° |
| N2 | C7 | C9 | 101.0° | 109.4° |
| N2 | C7 | H6 | 114.6° | 109.3° |
| C7 | N2 | C2 | 123.9° | 120.0° |
| H5 | N2 | C2 | 118.1° | 120.0° |
| C8 | C7 | C9 | 121.1° | 110.0° |
| C8 | C7 | H6 | 112.3° | 109.4° |
| C7 | C8 | O3 | 105.6° | 120.4° |
| C7 | C8 | N3 | 124.9° | 119.3° |
| C9 | C7 | H6 | 111.8° | 109.3° |
| C7 | C9 | O4 | 100.6° | 110.0° |
| C7 | C9 | C10 | 105.8° | 109.4° |
| C7 | C9 | H7 | 111.7° | 109.4° |
| O3 | C8 | N3 | 128.4° | 120.4° |
| O4 | C9 | C10 | 110.8° | 109.3° |
| O4 | C9 | H7 | 114.7° | 109.4° |
| C9 | O4 | C43 | 128.0° | 117.1° |
| C10 | C9 | H7 | 112.3° | 109.3° |
| C9 | C10 | H8 | 109.5° | 109.5° |
| C9 | C10 | H9 | 109.5° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H10 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| N3 | C11 | C12 | 106.5° | 109.2° |
| N3 | C11 | C13 | 115.9° | 109.5° |
| C11 | N3 | H11 | 117.3° | 122.5° |
| N3 | C11 | H12 | 103.8° | 109.4° |
| C11 | N3 | C8 | 125.3° | 114.9° |
| C12 | C11 | C13 | 120.7° | 109.5° |
| C11 | C12 | O5 | 106.9° | 120.1° |
| C12 | C11 | H12 | 104.1° | 109.5° |
| C11 | C12 | N4 | 135.4° | 119.8° |
| C11 | C13 | C14 | 111.2° | 109.5° |
| C13 | C11 | H12 | 103.8° | 109.6° |
| C11 | C13 | H13 | 109.0° | 109.4° |
| C11 | C13 | H14 | 109.1° | 109.5° |
| O5 | C12 | N4 | 117.4° | 120.1° |
| C14 | C13 | H13 | 109.1° | 109.5° |
| C14 | C13 | H14 | 109.0° | 109.5° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| C13 | C14 | H16 | 109.5° | 109.5° |
| C13 | C14 | H17 | 109.5° | 109.5° |
| H11 | N3 | C8 | 117.4° | 122.6° |
| H13 | C13 | H14 | 109.4° | 109.5° |
| H15 | C14 | H16 | 109.4° | 109.5° |
| H15 | C14 | H17 | 109.4° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.4° |
| C15 | N4 | C19 | 104.8° | 109.7° |
| N4 | C15 | C16 | 105.6° | 110.5° |
| N4 | C15 | C17 | 107.3° | 108.2° |
| N4 | C15 | H18 | 111.8° | 109.4° |
| C15 | N4 | C12 | 132.7° | 125.2° |
| N4 | C19 | C18 | 111.5° | 108.2° |
| N4 | C19 | H23 | 108.9° | 109.7° |
| N4 | C19 | H24 | 109.0° | 109.8° |
| C19 | N4 | C12 | 122.0° | 125.1° |
| C16 | C15 | C17 | 111.7° | 109.7° |
| C16 | C15 | H18 | 110.1° | 109.1° |
| C15 | C16 | O6 | 109.5° | 120.9° |
| C15 | C16 | N5 | 124.4° | 118.1° |
| C17 | C15 | H18 | 110.3° | 109.8° |
| C15 | C17 | C18 | 106.5° | 105.8° |
| C15 | C17 | H19 | 110.2° | 110.2° |
| C15 | C17 | H20 | 110.2° | 110.2° |
| O6 | C16 | N5 | 125.8° | 121.0° |
| C18 | C17 | H19 | 110.2° | 110.1° |
| C18 | C17 | H20 | 110.2° | 110.2° |
| C17 | C18 | C19 | 100.8° | 104.9° |
| C17 | C18 | H21 | 111.6° | 110.4° |
| C17 | C18 | H22 | 111.6° | 110.4° |
| H19 | C17 | H20 | 109.5° | 110.3° |
| C19 | C18 | H21 | 111.6° | 110.4° |
| C19 | C18 | H22 | 111.6° | 110.4° |
| C18 | C19 | H23 | 109.0° | 109.7° |
| C18 | C19 | H24 | 109.0° | 109.7° |
| H21 | C18 | H22 | 109.4° | 110.4° |
| H23 | C19 | H24 | 109.5° | 109.7° |
| C20 | N5 | C31 | 113.4° | 122.4° |
| N5 | C20 | C21 | 101.3° | 108.6° |
| N5 | C20 | C22 | 122.2° | 109.6° |
| N5 | C20 | H25 | 105.0° | 109.6° |
| C20 | N5 | C16 | 127.3° | 115.3° |
| N5 | C31 | H26 | 109.5° | 109.5° |
| N5 | C31 | H27 | 109.5° | 109.5° |
| N5 | C31 | H28 | 109.5° | 109.5° |
| C31 | N5 | C16 | 119.3° | 122.3° |
| C21 | C20 | C22 | 117.7° | 109.6° |
| C20 | C21 | O7 | 108.7° | 119.6° |
| C21 | C20 | H25 | 104.7° | 109.6° |
| C20 | C21 | N8 | 134.6° | 120.8° |
| C20 | C22 | C23 | 115.7° | 109.5° |
| C22 | C20 | H25 | 104.3° | 109.8° |
| C20 | C22 | H29 | 107.9° | 109.5° |
| C20 | C22 | H30 | 107.9° | 109.5° |
| O7 | C21 | N8 | 116.8° | 119.6° |
| C22 | C23 | C24 | 118.9° | 119.9° |
| C22 | C23 | C28 | 120.9° | 120.0° |
| C23 | C22 | H29 | 107.9° | 109.5° |
| C23 | C22 | H30 | 107.9° | 109.4° |
| C24 | C23 | C28 | 120.2° | 120.1° |
| C23 | C24 | C25 | 118.1° | 120.0° |
| C23 | C24 | H31 | 120.9° | 120.0° |
| C23 | C28 | C27 | 121.3° | 120.1° |
| C23 | C28 | H32 | 119.4° | 119.9° |
| C24 | C25 | C26 | 120.5° | 120.0° |
| C25 | C24 | H31 | 121.0° | 120.0° |
| C24 | C25 | H33 | 119.8° | 120.0° |
| C25 | C26 | C27 | 121.6° | 119.8° |
| C25 | C26 | N6 | 117.4° | 120.1° |
| C26 | C25 | H33 | 119.7° | 120.0° |
| C27 | C26 | N6 | 121.0° | 120.1° |
| C26 | C27 | C28 | 118.3° | 119.9° |
| C26 | C27 | H34 | 120.9° | 120.1° |
| C26 | N6 | C29 | 117.3° | 120.0° |
| C26 | N6 | C30 | 122.6° | 120.0° |
| C27 | C28 | H32 | 119.3° | 120.0° |
| C28 | C27 | H34 | 120.8° | 120.0° |
| C29 | N6 | C30 | 120.1° | 120.0° |
| N6 | C29 | H35 | 109.5° | 109.4° |
| N6 | C29 | H36 | 109.5° | 109.5° |
| N6 | C29 | H37 | 109.5° | 109.4° |
| N6 | C30 | H38 | 109.5° | 109.4° |
| N6 | C30 | H39 | 109.5° | 109.5° |
| N6 | C30 | H40 | 109.5° | 109.4° |
| H26 | C31 | H27 | 109.5° | 109.4° |
| H26 | C31 | H28 | 109.5° | 109.5° |
| H27 | C31 | H28 | 109.4° | 109.5° |
| H29 | C22 | H30 | 109.5° | 109.5° |
| H35 | C29 | H36 | 109.5° | 109.5° |
| H35 | C29 | H37 | 109.5° | 109.4° |
| H36 | C29 | H37 | 109.5° | 109.5° |
| H38 | C30 | H39 | 109.5° | 109.5° |
| H38 | C30 | H40 | 109.4° | 109.5° |
| H39 | C30 | H40 | 109.5° | 109.5° |
| C34 | C32 | O8 | 104.8° | 109.3° |
| C32 | C34 | N7 | 104.0° | 109.2° |
| C34 | C32 | H41 | 110.6° | 109.5° |
| C34 | C32 | H42 | 110.6° | 109.5° |
| C32 | C34 | H43 | 110.8° | 109.5° |
| C32 | C34 | H44 | 110.8° | 109.5° |
| C32 | O8 | C42 | 118.4° | 113.7° |
| O8 | C32 | H41 | 110.6° | 109.6° |
| O8 | C32 | H42 | 110.6° | 109.5° |
| C35 | C33 | O9 | 121.0° | 120.8° |
| C33 | C35 | N8 | 99.2° | 109.5° |
| C33 | C35 | C37 | 112.2° | 110.5° |
| C33 | C35 | H45 | 108.9° | 109.1° |
| C35 | C33 | N9 | 124.7° | 118.3° |
| O9 | C33 | N9 | 114.4° | 120.9° |
| C34 | N7 | C41 | 131.4° | 111.0° |
| C34 | N7 | C36 | 119.4° | 110.7° |
| N7 | C34 | H43 | 110.8° | 109.5° |
| N7 | C34 | H44 | 110.8° | 109.5° |
| C41 | N7 | C36 | 109.2° | 111.0° |
| N7 | C41 | C39 | 109.1° | 109.5° |
| N7 | C41 | H53 | 109.6° | 109.5° |
| N7 | C41 | H54 | 109.6° | 109.5° |
| N7 | C36 | C42 | 106.6° | 109.3° |
| N7 | C36 | H46 | 110.2° | 109.5° |
| N7 | C36 | H47 | 110.2° | 109.5° |
| O8 | C42 | C36 | 110.4° | 109.2° |
| O8 | C42 | H55 | 109.2° | 109.5° |
| O8 | C42 | H56 | 109.2° | 109.5° |
| N8 | C35 | C37 | 115.2° | 109.4° |
| C35 | N8 | C40 | 118.8° | 121.6° |
| N8 | C35 | H45 | 110.7° | 109.2° |
| C35 | N8 | C21 | 114.1° | 118.9° |
| C35 | C37 | C38 | 110.5° | 109.3° |
| C37 | C35 | H45 | 110.1° | 109.2° |
| C35 | C37 | H48 | 109.2° | 109.5° |
| C35 | C37 | H49 | 109.2° | 109.5° |
| N8 | C40 | C39 | 108.9° | 113.1° |
| N8 | C40 | H51 | 109.6° | 108.8° |
| N8 | C40 | H52 | 109.6° | 108.8° |
| C40 | N8 | C21 | 127.0° | 119.4° |
| C42 | C36 | H46 | 110.2° | 109.5° |
| C42 | C36 | H47 | 110.2° | 109.5° |
| C36 | C42 | H55 | 109.3° | 109.5° |
| C36 | C42 | H56 | 109.3° | 109.5° |
| C37 | C38 | C39 | 125.4° | 119.5° |
| C38 | C37 | H48 | 109.2° | 109.5° |
| C38 | C37 | H49 | 109.2° | 109.5° |
| C37 | C38 | H50 | 117.3° | 120.2° |
| C38 | C39 | C40 | 122.1° | 122.2° |
| C38 | C39 | C41 | 111.5° | 118.9° |
| C39 | C38 | H50 | 117.3° | 120.3° |
| C40 | C39 | C41 | 126.3° | 118.9° |
| C39 | C40 | H51 | 109.6° | 108.7° |
| C39 | C40 | H52 | 109.6° | 108.8° |
| C39 | C41 | H53 | 109.6° | 109.4° |
| C39 | C41 | H54 | 109.5° | 109.5° |
| H41 | C32 | H42 | 109.5° | 109.5° |
| H43 | C34 | H44 | 109.5° | 109.6° |
| H46 | C36 | H47 | 109.5° | 109.6° |
| H48 | C37 | H49 | 109.5° | 109.6° |
| H51 | C40 | H52 | 109.5° | 108.6° |
| H53 | C41 | H54 | 109.5° | 109.4° |
| H55 | C42 | H56 | 109.5° | 109.5° |
| O10 | C43 | C44 | 120.7° | 119.8° |
| O10 | C43 | O4 | 116.0° | 119.8° |
| H57 | N9 | C44 | 113.6° | 122.7° |
| H57 | N9 | C33 | 113.7° | 122.7° |
| C43 | C44 | N9 | 117.3° | 108.1° |
| C43 | C44 | C45 | 118.3° | 109.8° |
| C43 | C44 | H58 | 97.6° | 109.7° |
| C44 | C43 | O4 | 123.2° | 120.4° |
| N9 | C44 | C45 | 119.2° | 109.7° |
| N9 | C44 | H58 | 97.8° | 109.7° |
| C44 | N9 | C33 | 132.7° | 114.5° |
| C45 | C44 | H58 | 97.7° | 109.8° |
| C44 | C45 | C49 | 118.4° | 120.0° |
| C44 | C45 | C50 | 124.0° | 120.0° |
| C45 | C49 | C47 | 122.1° | 120.0° |
| C45 | C49 | H62 | 118.9° | 120.0° |
| C49 | C45 | C50 | 117.6° | 120.0° |
| C47 | C46 | H59 | 119.9° | 120.0° |
| C46 | C47 | H60 | 120.5° | 120.0° |
| C47 | C46 | C48 | 120.2° | 120.0° |
| C46 | C47 | C49 | 119.0° | 120.0° |
| H59 | C46 | C48 | 119.9° | 120.0° |
| H60 | C47 | C49 | 120.5° | 120.0° |
| C46 | C48 | H61 | 121.0° | 120.0° |
| C46 | C48 | C50 | 118.0° | 120.0° |
| H61 | C48 | C50 | 121.0° | 120.0° |
| C47 | C49 | H62 | 118.9° | 120.0° |
| C45 | C50 | C48 | 123.1° | 120.0° |
| C45 | C50 | H63 | 118.5° | 120.0° |
| C48 | C50 | H63 | 118.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C3 | 171.6° | 179.9° |
| N1 | C1 | C2 | O1 | 147.6° | 180.0° |
| N1 | C1 | C3 | O2 | 177.7° | 180.0° |
| N1 | C1 | C3 | C4 | 3.3° | 0.1° |
| C1 | N1 | C6 | C5 | 1.3° | 0.1° |
| C1 | N1 | C6 | H1 | 178.7° | 179.9° |
| N1 | C1 | C2 | N2 | 24.2° | 0.1° |
| C6 | N1 | C1 | C2 | 168.1° | 180.0° |
| C6 | N1 | C1 | C3 | 3.1° | 0.1° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | H1 | 180.0° | 180.0° |
| N1 | C6 | C5 | H4 | 179.9° | 180.0° |
| C1 | C2 | O1 | N2 | 171.4° | 179.9° |
| C2 | C1 | C3 | O2 | 10.8° | 0.1° |
| C2 | C1 | C3 | C4 | 168.2° | 180.0° |
| C1 | C2 | N2 | C7 | 173.7° | 180.0° |
| C1 | C2 | N2 | H5 | 6.3° | 0.0° |
| C3 | C1 | C2 | O1 | 24.0° | 0.1° |
| C1 | C3 | O2 | C4 | 178.8° | 179.9° |
| C1 | C3 | C4 | C5 | 1.9° | 0.1° |
| C1 | C3 | O2 | H2 | 21.8° | 90.0° |
| C1 | C3 | C4 | H3 | 178.1° | 180.0° |
| C3 | C1 | C2 | N2 | 164.2° | 180.0° |
| O1 | C2 | N2 | C7 | 2.5° | 0.0° |
| O1 | C2 | N2 | H5 | 177.6° | 179.9° |
| O2 | C3 | C4 | C5 | 179.3° | 180.0° |
| O2 | C3 | C4 | H3 | 0.7° | 0.1° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C4 | C3 | O2 | H2 | 156.9° | 89.9° |
| C3 | C4 | C5 | H4 | 179.7° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H1 | 179.9° | 180.0° |
| C6 | C5 | C4 | H3 | 179.7° | 179.9° |
| H1 | C6 | C5 | H4 | 0.1° | 0.0° |
| H3 | C4 | C5 | H4 | 0.3° | 0.1° |
| C7 | N2 | H5 | C2 | 180.0° | 180.0° |
| N2 | C7 | C8 | C9 | 105.5° | 120.2° |
| N2 | C7 | C8 | H6 | 118.7° | 119.7° |
| N2 | C7 | C9 | H6 | 122.3° | 119.7° |
| N2 | C7 | C8 | O3 | 145.4° | 154.2° |
| N2 | C7 | C9 | O4 | 76.1° | 176.9° |
| N2 | C7 | C9 | C10 | 39.3° | 63.0° |
| N2 | C7 | C9 | H7 | 161.7° | 56.6° |
| N2 | C7 | C8 | N3 | 45.8° | 25.8° |
| H5 | N2 | C7 | C8 | 60.5° | 95.0° |
| H5 | N2 | C7 | C9 | 62.3° | 25.6° |
| H5 | N2 | C7 | H6 | 177.4° | 145.2° |
| C8 | C7 | C9 | H6 | 136.0° | 120.1° |
| C7 | C8 | O3 | N3 | 168.3° | 180.0° |
| C8 | C7 | C9 | O4 | 25.7° | 62.9° |
| C8 | C7 | C9 | C10 | 141.1° | 57.2° |
| C8 | C7 | C9 | H7 | 96.5° | 176.8° |
| C7 | C8 | N3 | C11 | 174.3° | 178.6° |
| C7 | C8 | N3 | H11 | 5.7° | 1.4° |
| C8 | C7 | N2 | C2 | 119.4° | 85.0° |
| C9 | C7 | C8 | O3 | 39.9° | 85.6° |
| C7 | C9 | O4 | C10 | 111.5° | 120.1° |
| C7 | C9 | O4 | H7 | 120.0° | 120.2° |
| C7 | C9 | C10 | H7 | 122.0° | 119.7° |
| C7 | C9 | C10 | H8 | 180.0° | 60.0° |
| C7 | C9 | C10 | H9 | 60.0° | 180.0° |
| C7 | C9 | C10 | H10 | 60.0° | 60.0° |
| C9 | C7 | N2 | C2 | 117.8° | 154.5° |
| C7 | C9 | O4 | C43 | 151.2° | 135.4° |
| C9 | C7 | C8 | N3 | 151.3° | 94.4° |
| H6 | C7 | C8 | O3 | 95.9° | 34.5° |
| H6 | C7 | C9 | O4 | 161.6° | 57.2° |
| H6 | C7 | C9 | C10 | 83.0° | 177.3° |
| H6 | C7 | C9 | H7 | 39.4° | 63.1° |
| H6 | C7 | N2 | C2 | 2.6° | 34.8° |
| H6 | C7 | C8 | N3 | 72.9° | 145.5° |
| O3 | C8 | N3 | C11 | 8.1° | 1.4° |
| O3 | C8 | N3 | H11 | 171.9° | 178.6° |
| O4 | C9 | C10 | H7 | 129.8° | 119.8° |
| O4 | C9 | C10 | H8 | 71.8° | 60.6° |
| O4 | C9 | C10 | H9 | 168.2° | 59.5° |
| O4 | C9 | C10 | H10 | 48.2° | 179.4° |
| C9 | O4 | C43 | O10 | 2.3° | 3.4° |
| C9 | O4 | C43 | C44 | 180.0° | 176.5° |
| C9 | C10 | H8 | H9 | 120.0° | 120.0° |
| C9 | C10 | H8 | H10 | 120.0° | 120.0° |
| C9 | C10 | H9 | H10 | 120.0° | 120.0° |
| C10 | C9 | O4 | C43 | 97.3° | 104.5° |
| H7 | C9 | C10 | H8 | 58.0° | 179.7° |
| H7 | C9 | C10 | H9 | 62.0° | 60.3° |
| H7 | C9 | C10 | H10 | 178.0° | 59.6° |
| H7 | C9 | O4 | C43 | 31.2° | 15.2° |
| H8 | C10 | H9 | H10 | 120.0° | 120.0° |
| N3 | C11 | C12 | C13 | 134.9° | 119.9° |
| N3 | C11 | C12 | H12 | 109.3° | 119.8° |
| N3 | C11 | C13 | H12 | 113.1° | 120.1° |
| N3 | C11 | C12 | O5 | 68.7° | 5.2° |
| N3 | C11 | C13 | C14 | 91.5° | 44.6° |
| C11 | N3 | H11 | C8 | 180.0° | 179.9° |
| N3 | C11 | C13 | H13 | 148.2° | 164.6° |
| N3 | C11 | C13 | H14 | 28.8° | 75.4° |
| N3 | C11 | C12 | N4 | 118.6° | 174.8° |
| C12 | C11 | C13 | H12 | 115.9° | 120.2° |
| C11 | C12 | O5 | N4 | 174.2° | 179.9° |
| C12 | C11 | C13 | C14 | 137.6° | 164.3° |
| C12 | C11 | N3 | H11 | 104.0° | 99.5° |
| C12 | C11 | C13 | H13 | 17.3° | 75.7° |
| C12 | C11 | C13 | H14 | 102.1° | 44.3° |
| C11 | C12 | N4 | C15 | 179.8° | 179.6° |
| C11 | C12 | N4 | C19 | 8.6° | 0.9° |
| C12 | C11 | N3 | C8 | 76.0° | 80.4° |
| C13 | C11 | C12 | O5 | 66.2° | 125.1° |
| C11 | C13 | C14 | H13 | 120.3° | 120.0° |
| C11 | C13 | C14 | H14 | 120.3° | 120.0° |
| C13 | C11 | N3 | H11 | 33.4° | 20.4° |
| C11 | C13 | H13 | H14 | 119.2° | 120.0° |
| C11 | C13 | C14 | H15 | 180.0° | 180.0° |
| C11 | C13 | C14 | H16 | 60.0° | 60.0° |
| C11 | C13 | C14 | H17 | 60.0° | 60.0° |
| C13 | C11 | N3 | C8 | 146.6° | 159.7° |
| C13 | C11 | C12 | N4 | 106.5° | 54.9° |
| O5 | C12 | C11 | H12 | 178.1° | 114.7° |
| O5 | C12 | N4 | C15 | 8.0° | 0.3° |
| O5 | C12 | N4 | C19 | 179.3° | 179.2° |
| C14 | C13 | C11 | H12 | 21.6° | 75.5° |
| C14 | C13 | H13 | H14 | 119.2° | 120.0° |
| C13 | C14 | H15 | H16 | 120.0° | 120.0° |
| C13 | C14 | H15 | H17 | 120.0° | 120.0° |
| C13 | C14 | H16 | H17 | 120.0° | 120.0° |
| H11 | N3 | C11 | H12 | 146.5° | 140.6° |
| H12 | C11 | C13 | H13 | 98.6° | 44.5° |
| H12 | C11 | C13 | H14 | 141.9° | 164.5° |
| H12 | C11 | N3 | C8 | 33.5° | 39.5° |
| H12 | C11 | C12 | N4 | 9.3° | 65.4° |
| H13 | C13 | C14 | H15 | 59.7° | 60.0° |
| H13 | C13 | C14 | H16 | 179.7° | 180.0° |
| H13 | C13 | C14 | H17 | 60.3° | 60.0° |
| H14 | C13 | C14 | H15 | 59.7° | 60.0° |
| H14 | C13 | C14 | H16 | 60.3° | 60.0° |
| H14 | C13 | C14 | H17 | 179.7° | 180.0° |
| H15 | C14 | H16 | H17 | 119.9° | 119.9° |
| C15 | N4 | C19 | C12 | 173.3° | 179.5° |
| N4 | C15 | C16 | C17 | 116.3° | 119.2° |
| N4 | C15 | C16 | H18 | 120.9° | 120.4° |
| N4 | C15 | C17 | H18 | 122.0° | 119.4° |
| N4 | C15 | C16 | O6 | 41.0° | 44.3° |
| N4 | C15 | C17 | C18 | 24.9° | 11.2° |
| N4 | C15 | C17 | H19 | 94.7° | 107.8° |
| N4 | C15 | C17 | H20 | 144.4° | 130.3° |
| C15 | N4 | C19 | C18 | 11.7° | 10.8° |
| C15 | N4 | C19 | H23 | 132.0° | 130.5° |
| C15 | N4 | C19 | H24 | 108.6° | 108.9° |
| N4 | C15 | C16 | N5 | 132.9° | 135.7° |
| C19 | N4 | C15 | C16 | 126.9° | 120.5° |
| C19 | N4 | C15 | C17 | 7.7° | 0.4° |
| C19 | N4 | C15 | H18 | 113.3° | 119.3° |
| N4 | C19 | C18 | C17 | 26.5° | 17.4° |
| N4 | C19 | C18 | H23 | 120.3° | 119.7° |
| N4 | C19 | C18 | H24 | 120.3° | 119.8° |
| N4 | C19 | C18 | H21 | 145.1° | 136.2° |
| N4 | C19 | C18 | H22 | 92.1° | 101.5° |
| N4 | C19 | H23 | H24 | 119.1° | 120.7° |
| C16 | C15 | C17 | H18 | 122.8° | 120.0° |
| C15 | C16 | O6 | N5 | 173.8° | 180.0° |
| C16 | C15 | C17 | C18 | 140.1° | 131.9° |
| C16 | C15 | C17 | H19 | 20.6° | 12.8° |
| C16 | C15 | C17 | H20 | 100.4° | 109.1° |
| C15 | C16 | N5 | C20 | 175.9° | 178.3° |
| C15 | C16 | N5 | C31 | 5.4° | 1.8° |
| C16 | C15 | N4 | C12 | 45.4° | 59.0° |
| C17 | C15 | C16 | O6 | 75.3° | 75.0° |
| C15 | C17 | C18 | H19 | 119.5° | 119.1° |
| C15 | C17 | C18 | H20 | 119.5° | 119.1° |
| C15 | C17 | H19 | H20 | 121.4° | 121.8° |
| C15 | C17 | C18 | C19 | 29.7° | 17.1° |
| C15 | C17 | C18 | H21 | 148.3° | 136.0° |
| C15 | C17 | C18 | H22 | 88.9° | 101.7° |
| C17 | C15 | N4 | C12 | 164.6° | 179.2° |
| C17 | C15 | C16 | N5 | 110.8° | 105.0° |
| H18 | C15 | C16 | O6 | 161.8° | 164.6° |
| H18 | C15 | C17 | C18 | 97.1° | 108.2° |
| H18 | C15 | C17 | H19 | 143.3° | 132.8° |
| H18 | C15 | C17 | H20 | 22.4° | 10.9° |
| H18 | C15 | N4 | C12 | 74.4° | 61.2° |
| H18 | C15 | C16 | N5 | 12.0° | 15.4° |
| O6 | C16 | N5 | C20 | 3.0° | 1.7° |
| O6 | C16 | N5 | C31 | 178.3° | 178.2° |
| C18 | C17 | H19 | H20 | 121.4° | 121.8° |
| C17 | C18 | C19 | H21 | 118.6° | 118.8° |
| C17 | C18 | C19 | H22 | 118.6° | 118.9° |
| C17 | C18 | H21 | H22 | 124.0° | 122.3° |
| C17 | C18 | C19 | H23 | 146.8° | 137.0° |
| C17 | C18 | C19 | H24 | 93.8° | 102.4° |
| H19 | C17 | C18 | C19 | 89.8° | 102.0° |
| H19 | C17 | C18 | H21 | 28.8° | 16.9° |
| H19 | C17 | C18 | H22 | 151.6° | 139.2° |
| H20 | C17 | C18 | C19 | 149.3° | 136.2° |
| H20 | C17 | C18 | H21 | 92.2° | 105.0° |
| H20 | C17 | C18 | H22 | 30.7° | 17.3° |
| C19 | C18 | H21 | H22 | 124.1° | 122.3° |
| C18 | C19 | H23 | H24 | 119.1° | 120.6° |
| C18 | C19 | N4 | C12 | 175.0° | 169.7° |
| H21 | C18 | C19 | H23 | 94.6° | 104.1° |
| H21 | C18 | C19 | H24 | 24.8° | 16.4° |
| H22 | C18 | C19 | H23 | 28.2° | 18.2° |
| H22 | C18 | C19 | H24 | 147.6° | 138.8° |
| H23 | C19 | N4 | C12 | 54.7° | 50.0° |
| H24 | C19 | N4 | C12 | 64.7° | 70.6° |
| C20 | N5 | C31 | C16 | 178.8° | 179.9° |
| N5 | C20 | C21 | C22 | 135.8° | 119.8° |
| N5 | C20 | C21 | H25 | 109.0° | 119.7° |
| N5 | C20 | C22 | H25 | 118.4° | 120.5° |
| N5 | C20 | C21 | O7 | 46.6° | 3.4° |
| N5 | C20 | C22 | C23 | 148.4° | 82.8° |
| C20 | N5 | C31 | H26 | 180.0° | 115.3° |
| C20 | N5 | C31 | H27 | 60.0° | 4.7° |
| C20 | N5 | C31 | H28 | 60.0° | 124.7° |
| N5 | C20 | C22 | H29 | 90.6° | 37.2° |
| N5 | C20 | C22 | H30 | 27.5° | 157.2° |
| N5 | C20 | C21 | N8 | 131.7° | 176.6° |
| C31 | N5 | C20 | C21 | 111.1° | 62.9° |
| C31 | N5 | C20 | C22 | 22.1° | 177.3° |
| C31 | N5 | C20 | H25 | 140.1° | 56.7° |
| N5 | C31 | H26 | H27 | 120.0° | 120.0° |
| N5 | C31 | H26 | H28 | 120.0° | 120.1° |
| N5 | C31 | H27 | H28 | 120.0° | 120.1° |
| C21 | C20 | C22 | H25 | 115.4° | 120.4° |
| C20 | C21 | O7 | N8 | 178.6° | 180.0° |
| C21 | C20 | C22 | C23 | 22.3° | 158.1° |
| C21 | C20 | C22 | H29 | 143.2° | 81.9° |
| C21 | C20 | C22 | H30 | 98.6° | 38.1° |
| C20 | C21 | N8 | C35 | 1.7° | 177.4° |
| C20 | C21 | N8 | C40 | 179.8° | 2.4° |
| C21 | C20 | N5 | C16 | 67.6° | 117.0° |
| C22 | C20 | C21 | O7 | 89.2° | 116.3° |
| C20 | C22 | C23 | H29 | 120.9° | 120.0° |
| C20 | C22 | C23 | H30 | 120.9° | 120.0° |
| C20 | C22 | C23 | C24 | 66.9° | 71.3° |
| C20 | C22 | C23 | C28 | 113.6° | 109.0° |
| C20 | C22 | H29 | H30 | 117.2° | 120.0° |
| C22 | C20 | N5 | C16 | 159.2° | 2.8° |
| C22 | C20 | C21 | N8 | 92.5° | 63.7° |
| O7 | C21 | C20 | H25 | 155.6° | 123.1° |
| O7 | C21 | N8 | C35 | 176.4° | 2.6° |
| O7 | C21 | N8 | C40 | 2.1° | 177.6° |
| C22 | C23 | C24 | C28 | 179.5° | 179.7° |
| C22 | C23 | C24 | C25 | 179.1° | 180.0° |
| C22 | C23 | C28 | C27 | 179.6° | 179.7° |
| C23 | C22 | C20 | H25 | 93.2° | 37.7° |
| C23 | C22 | H29 | H30 | 117.2° | 120.0° |
| C22 | C23 | C24 | H31 | 0.9° | 0.0° |
| C22 | C23 | C28 | H32 | 0.4° | 0.0° |
| C23 | C24 | C25 | H31 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.9° | 0.0° |
| C24 | C23 | C28 | C27 | 0.9° | 0.6° |
| C24 | C23 | C22 | H29 | 172.1° | 48.7° |
| C24 | C23 | C22 | H30 | 54.0° | 168.7° |
| C24 | C23 | C28 | H32 | 179.1° | 179.8° |
| C23 | C24 | C25 | H33 | 179.1° | 180.0° |
| C28 | C23 | C24 | C25 | 1.4° | 0.3° |
| C23 | C28 | C27 | C26 | 0.2° | 0.6° |
| C23 | C28 | C27 | H32 | 180.0° | 179.6° |
| C28 | C23 | C22 | H29 | 7.3° | 131.0° |
| C28 | C23 | C22 | H30 | 125.5° | 11.0° |
| C28 | C23 | C24 | H31 | 178.6° | 179.7° |
| C23 | C28 | C27 | H34 | 179.8° | 179.7° |
| C24 | C25 | C26 | H33 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.3° | 0.0° |
| C24 | C25 | C26 | N6 | 179.7° | 180.0° |
| C25 | C26 | C27 | N6 | 179.4° | 180.0° |
| C25 | C26 | C27 | C28 | 0.8° | 0.3° |
| C25 | C26 | N6 | C29 | 0.6° | 5.7° |
| C25 | C26 | N6 | C30 | 179.8° | 174.4° |
| C26 | C25 | C24 | H31 | 179.2° | 180.0° |
| C25 | C26 | C27 | H34 | 179.2° | 180.0° |
| C26 | C27 | C28 | H34 | 180.0° | 179.7° |
| C27 | C26 | N6 | C29 | 178.8° | 174.4° |
| C27 | C26 | N6 | C30 | 0.8° | 5.6° |
| C26 | C27 | C28 | H32 | 179.8° | 179.8° |
| C27 | C26 | C25 | H33 | 179.8° | 180.0° |
| N6 | C26 | C27 | C28 | 179.8° | 179.7° |
| C26 | N6 | C29 | C30 | 179.6° | 180.0° |
| N6 | C26 | C25 | H33 | 0.3° | 0.0° |
| N6 | C26 | C27 | H34 | 0.2° | 0.1° |
| C26 | N6 | C29 | H35 | 180.0° | 5.2° |
| C26 | N6 | C29 | H36 | 60.0° | 125.2° |
| C26 | N6 | C29 | H37 | 60.0° | 114.7° |
| C26 | N6 | C30 | H38 | 180.0° | 90.0° |
| C26 | N6 | C30 | H39 | 60.0° | 150.0° |
| C26 | N6 | C30 | H40 | 60.0° | 29.9° |
| N6 | C29 | H35 | H36 | 120.0° | 120.0° |
| N6 | C29 | H35 | H37 | 120.0° | 119.9° |
| N6 | C29 | H36 | H37 | 120.0° | 120.0° |
| C29 | N6 | C30 | H38 | 0.4° | 90.0° |
| C29 | N6 | C30 | H39 | 120.4° | 30.0° |
| C29 | N6 | C30 | H40 | 119.5° | 150.0° |
| C30 | N6 | C29 | H35 | 0.4° | 174.8° |
| C30 | N6 | C29 | H36 | 119.6° | 54.8° |
| C30 | N6 | C29 | H37 | 120.4° | 65.3° |
| N6 | C30 | H38 | H39 | 120.0° | 120.0° |
| N6 | C30 | H38 | H40 | 120.0° | 119.9° |
| N6 | C30 | H39 | H40 | 120.0° | 120.0° |
| H25 | C20 | C22 | H29 | 27.8° | 157.7° |
| H25 | C20 | C22 | H30 | 145.9° | 82.3° |
| H25 | C20 | N5 | C16 | 41.1° | 123.4° |
| H25 | C20 | C21 | N8 | 22.7° | 56.9° |
| H26 | C31 | H27 | H28 | 120.0° | 120.0° |
| H26 | C31 | N5 | C16 | 1.1° | 64.9° |
| H27 | C31 | N5 | C16 | 118.9° | 175.2° |
| H28 | C31 | N5 | C16 | 121.2° | 55.2° |
| H31 | C24 | C25 | H33 | 0.9° | 0.0° |
| H32 | C28 | C27 | H34 | 0.2° | 0.1° |
| H35 | C29 | H36 | H37 | 120.0° | 120.0° |
| H38 | C30 | H39 | H40 | 120.0° | 120.0° |
| C34 | C32 | O8 | H41 | 119.3° | 119.9° |
| C34 | C32 | O8 | H42 | 119.3° | 119.9° |
| C32 | C34 | N7 | H43 | 119.1° | 119.9° |
| C32 | C34 | N7 | H44 | 119.1° | 119.9° |
| C32 | C34 | N7 | C41 | 117.3° | 177.6° |
| C32 | C34 | N7 | C36 | 59.4° | 58.6° |
| C34 | C32 | O8 | C42 | 68.7° | 58.7° |
| C34 | C32 | H41 | H42 | 122.2° | 120.1° |
| C32 | C34 | H43 | H44 | 122.5° | 120.1° |
| O8 | C32 | C34 | N7 | 61.3° | 56.8° |
| C32 | O8 | C42 | C36 | 58.6° | 58.7° |
| O8 | C32 | H41 | H42 | 122.1° | 120.1° |
| O8 | C32 | C34 | H43 | 179.6° | 63.1° |
| O8 | C32 | C34 | H44 | 57.9° | 176.7° |
| C32 | O8 | C42 | H55 | 178.8° | 61.2° |
| C32 | O8 | C42 | H56 | 61.5° | 178.6° |
| C35 | C33 | O9 | N9 | 178.7° | 179.9° |
| C33 | C35 | N8 | C37 | 119.9° | 121.2° |
| C33 | C35 | N8 | H45 | 114.4° | 119.3° |
| C33 | C35 | C37 | H45 | 121.5° | 120.0° |
| C33 | C35 | N8 | C40 | 65.8° | 87.4° |
| C33 | C35 | C37 | C38 | 77.8° | 66.3° |
| C33 | C35 | C37 | H48 | 42.4° | 53.6° |
| C33 | C35 | C37 | H49 | 162.1° | 173.8° |
| C35 | C33 | N9 | H57 | 0.3° | 20.6° |
| C35 | C33 | N9 | C44 | 179.7° | 159.5° |
| C33 | C35 | N8 | C21 | 112.9° | 92.4° |
| O9 | C33 | C35 | N8 | 144.1° | 58.5° |
| O9 | C33 | C35 | C37 | 22.0° | 62.1° |
| O9 | C33 | C35 | H45 | 100.1° | 177.9° |
| O9 | C33 | N9 | H57 | 179.0° | 159.4° |
| O9 | C33 | N9 | C44 | 1.0° | 20.6° |
| C34 | N7 | C41 | C36 | 177.0° | 123.6° |
| C34 | N7 | C36 | C42 | 48.8° | 58.6° |
| C34 | N7 | C41 | C39 | 26.7° | 170.0° |
| N7 | C34 | C32 | H41 | 179.5° | 63.1° |
| N7 | C34 | C32 | H42 | 58.0° | 176.8° |
| N7 | C34 | H43 | H44 | 122.5° | 120.1° |
| C34 | N7 | C36 | H46 | 168.3° | 61.3° |
| C34 | N7 | C36 | H47 | 70.8° | 178.6° |
| C34 | N7 | C41 | H53 | 93.3° | 70.0° |
| C34 | N7 | C41 | H54 | 146.6° | 50.0° |
| C41 | N7 | C36 | C42 | 128.6° | 177.6° |
| N7 | C41 | C39 | C38 | 91.7° | 95.0° |
| N7 | C41 | C39 | C40 | 88.3° | 85.0° |
| N7 | C41 | C39 | H53 | 120.0° | 120.0° |
| N7 | C41 | C39 | H54 | 119.9° | 120.1° |
| C41 | N7 | C34 | H43 | 1.8° | 62.5° |
| C41 | N7 | C34 | H44 | 123.6° | 57.7° |
| C41 | N7 | C36 | H46 | 9.0° | 62.4° |
| C41 | N7 | C36 | H47 | 111.8° | 57.7° |
| N7 | C41 | H53 | H54 | 120.2° | 120.1° |
| N7 | C36 | C42 | O8 | 41.5° | 56.9° |
| N7 | C36 | C42 | H46 | 119.6° | 119.9° |
| N7 | C36 | C42 | H47 | 119.5° | 119.9° |
| C36 | N7 | C41 | C39 | 150.3° | 66.4° |
| C36 | N7 | C34 | H43 | 178.5° | 61.3° |
| C36 | N7 | C34 | H44 | 59.7° | 178.5° |
| N7 | C36 | H46 | H47 | 121.3° | 120.1° |
| C36 | N7 | C41 | H53 | 89.8° | 53.6° |
| C36 | N7 | C41 | H54 | 30.3° | 173.6° |
| N7 | C36 | C42 | H55 | 161.6° | 63.1° |
| N7 | C36 | C42 | H56 | 78.6° | 176.8° |
| O8 | C42 | C36 | H55 | 120.2° | 119.9° |
| O8 | C42 | C36 | H56 | 120.1° | 120.0° |
| C42 | O8 | C32 | H41 | 172.0° | 61.2° |
| C42 | O8 | C32 | H42 | 50.5° | 178.7° |
| O8 | C42 | C36 | H46 | 161.1° | 63.1° |
| O8 | C42 | C36 | H47 | 78.0° | 176.8° |
| O8 | C42 | H55 | H56 | 119.6° | 120.2° |
| N8 | C35 | C37 | H45 | 126.0° | 119.5° |
| C35 | N8 | C40 | C21 | 178.4° | 179.8° |
| N8 | C35 | C37 | C38 | 34.7° | 54.3° |
| C35 | N8 | C40 | C39 | 40.7° | 4.7° |
| N8 | C35 | C37 | H48 | 154.9° | 174.2° |
| N8 | C35 | C37 | H49 | 85.4° | 65.6° |
| C35 | N8 | C40 | H51 | 160.6° | 116.2° |
| C35 | N8 | C40 | H52 | 79.2° | 125.6° |
| N8 | C35 | C33 | N9 | 34.4° | 121.6° |
| C37 | C35 | N8 | C40 | 54.2° | 33.8° |
| C35 | C37 | C38 | H48 | 120.2° | 119.9° |
| C35 | C37 | C38 | H49 | 120.2° | 119.9° |
| C35 | C37 | C38 | C39 | 10.6° | 39.8° |
| C35 | C37 | H48 | H49 | 119.5° | 120.1° |
| C35 | C37 | C38 | H50 | 169.4° | 140.2° |
| C37 | C35 | N8 | C21 | 127.2° | 146.4° |
| C37 | C35 | C33 | N9 | 156.6° | 117.9° |
| N8 | C40 | C39 | C38 | 14.5° | 24.1° |
| N8 | C40 | C39 | H51 | 119.9° | 120.9° |
| N8 | C40 | C39 | H52 | 119.9° | 120.9° |
| N8 | C40 | C39 | C41 | 165.5° | 155.9° |
| C40 | N8 | C35 | H45 | 179.9° | 153.2° |
| N8 | C40 | H51 | H52 | 120.3° | 118.3° |
| C42 | C36 | H46 | H47 | 121.3° | 120.1° |
| C36 | C42 | H55 | H56 | 119.6° | 120.1° |
| C37 | C38 | C39 | H50 | 180.0° | 179.9° |
| C37 | C38 | C39 | C40 | 1.0° | 0.4° |
| C37 | C38 | C39 | C41 | 179.0° | 179.6° |
| C38 | C37 | C35 | H45 | 160.7° | 173.8° |
| C38 | C37 | H48 | H49 | 119.5° | 120.1° |
| C38 | C39 | C40 | C41 | 180.0° | 180.0° |
| C39 | C38 | C37 | H48 | 130.8° | 159.8° |
| C39 | C38 | C37 | H49 | 109.6° | 80.1° |
| C38 | C39 | C40 | H51 | 134.4° | 96.8° |
| C38 | C39 | C40 | H52 | 105.4° | 145.1° |
| C38 | C39 | C41 | H53 | 148.3° | 25.1° |
| C38 | C39 | C41 | H54 | 28.2° | 145.0° |
| C40 | C39 | C38 | H50 | 179.0° | 179.5° |
| C39 | C40 | H51 | H52 | 120.2° | 118.2° |
| C40 | C39 | C41 | H53 | 31.6° | 155.0° |
| C40 | C39 | C41 | H54 | 151.7° | 35.1° |
| C39 | C40 | N8 | C21 | 140.9° | 175.2° |
| C41 | C39 | C38 | H50 | 1.0° | 0.5° |
| C41 | C39 | C40 | H51 | 45.6° | 83.2° |
| C41 | C39 | C40 | H52 | 74.6° | 35.0° |
| C39 | C41 | H53 | H54 | 120.2° | 119.9° |
| H41 | C32 | C34 | H43 | 60.4° | 177.0° |
| H41 | C32 | C34 | H44 | 61.4° | 56.7° |
| H42 | C32 | C34 | H43 | 61.1° | 56.9° |
| H42 | C32 | C34 | H44 | 177.1° | 63.3° |
| H45 | C35 | C37 | H48 | 79.1° | 66.4° |
| H45 | C35 | C37 | H49 | 40.6° | 53.8° |
| H45 | C35 | N8 | C21 | 1.5° | 26.9° |
| H45 | C35 | C33 | N9 | 81.3° | 2.2° |
| H46 | C36 | C42 | H55 | 78.8° | 177.0° |
| H46 | C36 | C42 | H56 | 40.9° | 56.9° |
| H47 | C36 | C42 | H55 | 42.1° | 56.9° |
| H47 | C36 | C42 | H56 | 161.8° | 63.3° |
| H48 | C37 | C38 | H50 | 49.2° | 20.3° |
| H49 | C37 | C38 | H50 | 70.5° | 99.9° |
| H51 | C40 | N8 | C21 | 21.0° | 63.9° |
| H52 | C40 | N8 | C21 | 99.2° | 54.3° |
| O10 | C43 | C44 | O4 | 177.6° | 179.9° |
| O10 | C43 | C44 | N9 | 133.4° | 89.0° |
| O10 | C43 | C44 | C45 | 72.5° | 151.3° |
| O10 | C43 | C44 | H58 | 30.5° | 30.6° |
| H57 | N9 | C44 | C43 | 138.9° | 31.0° |
| H57 | N9 | C44 | C33 | 180.0° | 180.0° |
| H57 | N9 | C44 | C45 | 14.9° | 150.6° |
| H57 | N9 | C44 | H58 | 118.3° | 88.6° |
| C43 | C44 | N9 | C45 | 153.8° | 119.7° |
| C43 | C44 | N9 | H58 | 102.8° | 119.6° |
| C43 | C44 | C45 | H58 | 103.0° | 120.7° |
| C43 | C44 | C45 | C49 | 9.2° | 109.7° |
| C43 | C44 | C45 | C50 | 167.9° | 70.5° |
| C43 | C44 | N9 | C33 | 41.1° | 149.1° |
| N9 | C44 | C45 | H58 | 103.4° | 120.7° |
| N9 | C44 | C45 | C49 | 162.8° | 131.6° |
| N9 | C44 | C45 | C50 | 14.3° | 48.2° |
| N9 | C44 | C43 | O4 | 49.0° | 90.9° |
| C44 | C45 | C49 | C50 | 177.3° | 179.8° |
| C44 | C45 | C49 | C47 | 178.5° | 180.0° |
| C44 | C45 | C49 | H62 | 1.6° | 0.1° |
| C44 | C45 | C50 | C48 | 178.6° | 180.0° |
| C44 | C45 | C50 | H63 | 1.4° | 0.0° |
| C45 | C44 | C43 | O4 | 105.1° | 28.8° |
| C45 | C44 | N9 | C33 | 165.1° | 29.4° |
| H58 | C44 | C45 | C49 | 93.7° | 10.9° |
| H58 | C44 | C45 | C50 | 89.1° | 168.9° |
| H58 | C44 | C43 | O4 | 151.9° | 149.5° |
| H58 | C44 | N9 | C33 | 61.7° | 91.3° |
| C45 | C49 | C47 | C46 | 0.3° | 0.0° |
| C45 | C49 | C47 | H60 | 179.7° | 179.8° |
| C45 | C49 | C47 | H62 | 180.0° | 179.9° |
| C49 | C45 | C50 | C48 | 1.5° | 0.2° |
| C49 | C45 | C50 | H63 | 178.5° | 179.7° |
| C47 | C46 | H59 | C48 | 180.0° | 179.9° |
| C46 | C47 | H60 | C49 | 180.0° | 179.8° |
| C47 | C46 | C48 | H61 | 180.0° | 180.0° |
| C46 | C47 | C49 | H62 | 179.7° | 179.9° |
| C47 | C46 | C48 | C50 | 0.0° | 0.2° |
| H59 | C46 | C47 | H60 | 0.3° | 0.1° |
| H59 | C46 | C48 | H61 | 0.0° | 0.1° |
| H59 | C46 | C47 | C49 | 179.7° | 179.7° |
| H59 | C46 | C48 | C50 | 180.0° | 179.7° |
| H60 | C47 | C46 | C48 | 179.7° | 180.0° |
| H60 | C47 | C49 | H62 | 0.3° | 0.3° |
| C46 | C48 | H61 | C50 | 180.0° | 179.8° |
| C48 | C46 | C47 | C49 | 0.3° | 0.2° |
| C46 | C48 | C50 | C45 | 0.9° | 0.0° |
| C46 | C48 | C50 | H63 | 179.1° | 179.9° |
| H61 | C48 | C50 | C45 | 179.1° | 179.8° |
| H61 | C48 | C50 | H63 | 0.9° | 0.3° |
| C47 | C49 | C45 | C50 | 1.1° | 0.2° |
| H62 | C49 | C45 | C50 | 178.9° | 179.7° |
| C45 | C50 | C48 | H63 | 180.0° | 180.0° |
