8E2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | O1 | sing | 1.43Å | 1.41Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C6 | O4 | sing | 1.43Å | 1.41Å | |
| C6 | C5 | sing | 1.53Å | 1.56Å | |
| C7 | O4 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | sing | 1.53Å | 1.58Å | |
| O3 | C5 | sing | 1.43Å | 1.41Å | |
| O3 | C4 | sing | 1.43Å | 1.41Å | |
| C8 | N1 | sing | 1.46Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C32 | C33 | doub | 1.38Å | 1.41Å | Aromatic |
| C32 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
| C33 | C28 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.57Å | |
| C34 | O7 | sing | 1.43Å | 1.44Å | |
| C34 | C35 | sing | 1.51Å | 1.62Å | |
| C24 | C25 | sing | 1.53Å | 1.56Å | |
| C24 | N9 | sing | 1.47Å | 1.49Å | |
| C25 | N10 | sing | 1.47Å | 1.51Å | |
| O7 | C31 | sing | 1.36Å | 1.40Å | |
| O2 | C3 | sing | 1.43Å | 1.42Å | |
| O2 | C2 | sing | 1.43Å | 1.42Å | |
| C31 | C30 | doub | 1.39Å | 1.42Å | Aromatic |
| N1 | C35 | sing | 1.35Å | 1.42Å | |
| C28 | N10 | sing | 1.40Å | 1.51Å | |
| C28 | C29 | doub | 1.39Å | 1.41Å | Aromatic |
| N10 | C26 | sing | 1.47Å | 1.51Å | |
| C35 | O8 | doub | 1.21Å | 1.18Å | |
| C23 | N9 | sing | 1.47Å | 1.52Å | |
| C23 | C22 | sing | 1.53Å | 1.56Å | |
| N9 | C27 | sing | 1.47Å | 1.49Å | |
| C30 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.53Å | 1.56Å | |
| C22 | N5 | sing | 1.47Å | 1.52Å | |
| N6 | N5 | sing | 1.40Å | 1.39Å | Aromatic |
| N6 | C19 | doub | 1.30Å | 1.36Å | Aromatic |
| N5 | C15 | sing | 1.36Å | 1.42Å | Aromatic |
| C19 | C16 | sing | 1.41Å | 1.44Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | N2 | sing | 1.34Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.46Å | 1.45Å | Aromatic |
| N2 | C18 | doub | 1.31Å | 1.36Å | Aromatic |
| C17 | N7 | doub | 1.32Å | 1.37Å | Aromatic |
| C17 | N3 | sing | 1.37Å | 1.44Å | Aromatic |
| C18 | N3 | sing | 1.36Å | 1.45Å | Aromatic |
| C18 | N4 | sing | 1.38Å | 1.38Å | |
| N7 | C20 | sing | 1.34Å | 1.43Å | Aromatic |
| N3 | N8 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | N8 | doub | 1.32Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.48Å | 1.50Å | |
| C21 | C36 | doub | 1.36Å | 1.37Å | Aromatic |
| C21 | O9 | sing | 1.35Å | 1.42Å | Aromatic |
| C36 | C37 | sing | 1.41Å | 1.40Å | Aromatic |
| O9 | C38 | sing | 1.34Å | 1.39Å | Aromatic |
| C38 | C37 | doub | 1.35Å | 1.31Å | Aromatic |
| C29 | H1 | sing | 1.08Å | 1.08Å | |
| C30 | H2 | sing | 1.08Å | 1.08Å | |
| C32 | H3 | sing | 1.08Å | 1.08Å | |
| C34 | H4 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| C33 | H26 | sing | 1.08Å | 1.08Å | |
| C37 | H27 | sing | 1.08Å | 1.08Å | |
| C38 | H28 | sing | 1.08Å | 1.08Å | |
| C4 | H29 | sing | 1.09Å | 1.10Å | |
| C4 | H30 | sing | 1.09Å | 1.10Å | |
| C5 | H31 | sing | 1.09Å | 1.10Å | |
| C5 | H32 | sing | 1.09Å | 1.10Å | |
| C6 | H33 | sing | 1.09Å | 1.10Å | |
| C6 | H34 | sing | 1.09Å | 1.10Å | |
| C7 | H35 | sing | 1.09Å | 1.10Å | |
| C7 | H36 | sing | 1.09Å | 1.10Å | |
| C8 | H37 | sing | 1.09Å | 1.10Å | |
| C8 | H38 | sing | 1.09Å | 1.10Å | |
| C9 | H39 | sing | 1.09Å | 1.10Å | |
| C9 | H40 | sing | 1.09Å | 1.10Å | |
| N1 | H42 | sing | 0.97Å | 1.00Å | |
| N4 | H43 | sing | 0.97Å | 1.00Å | |
| N4 | H44 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 22.99Å | |
| C10 | O5 | doub | 1.21Å | 0.00Å | |
| C10 | O6 | sing | 1.34Å | 0.00Å | |
| O6 | C11 | sing | 1.45Å | 0.00Å | |
| C11 | C13 | sing | 1.53Å | 0.00Å | |
| C11 | C14 | sing | 1.53Å | 0.00Å | |
| C11 | C12 | sing | 1.53Å | 0.00Å | |
| C34 | H5 | sing | 1.09Å | 1.10Å | |
| C36 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H41 | sing | 1.09Å | 0.00Å | |
| C13 | H45 | sing | 1.09Å | 0.00Å | |
| C13 | H46 | sing | 1.09Å | 0.00Å | |
| C14 | H47 | sing | 1.09Å | 0.00Å | |
| C14 | H48 | sing | 1.09Å | 0.00Å | |
| C14 | H49 | sing | 1.09Å | 0.00Å | |
| C12 | H50 | sing | 1.09Å | 0.00Å | |
| C12 | H51 | sing | 1.09Å | 0.00Å | |
| C12 | H52 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | O1 | C1 | 116.1° | 114.0° |
| O1 | C9 | H39 | 108.5° | 109.5° |
| O1 | C9 | H40 | 108.5° | 109.5° |
| O1 | C9 | C10 | 113.3° | 109.5° |
| O1 | C1 | C2 | 111.1° | 109.5° |
| O1 | C1 | H14 | 109.0° | 109.5° |
| O1 | C1 | H15 | 109.1° | 109.5° |
| O4 | C6 | C5 | 113.5° | 109.4° |
| C6 | O4 | C7 | 116.5° | 114.0° |
| O4 | C6 | H33 | 108.5° | 109.4° |
| O4 | C6 | H34 | 108.5° | 109.5° |
| C6 | C5 | O3 | 109.9° | 109.5° |
| C6 | C5 | H31 | 109.4° | 109.4° |
| C6 | C5 | H32 | 109.4° | 109.5° |
| C5 | C6 | H33 | 108.5° | 109.5° |
| C5 | C6 | H34 | 108.5° | 109.5° |
| O4 | C7 | C8 | 111.9° | 109.5° |
| O4 | C7 | H35 | 108.8° | 109.5° |
| O4 | C7 | H36 | 108.8° | 109.5° |
| C7 | C8 | N1 | 113.6° | 109.5° |
| C8 | C7 | H35 | 108.9° | 109.4° |
| C8 | C7 | H36 | 108.8° | 109.5° |
| C7 | C8 | H37 | 108.4° | 109.5° |
| C7 | C8 | H38 | 108.4° | 109.5° |
| C5 | O3 | C4 | 117.2° | 114.0° |
| O3 | C5 | H31 | 109.4° | 109.4° |
| O3 | C5 | H32 | 109.4° | 109.5° |
| O3 | C4 | C3 | 108.7° | 109.5° |
| O3 | C4 | H29 | 109.7° | 109.4° |
| O3 | C4 | H30 | 109.7° | 109.4° |
| C8 | N1 | C35 | 122.7° | 120.0° |
| N1 | C8 | H37 | 108.4° | 109.5° |
| N1 | C8 | H38 | 108.4° | 109.5° |
| C8 | N1 | H42 | 118.6° | 120.0° |
| C1 | C2 | O2 | 111.3° | 109.5° |
| C2 | C1 | H14 | 109.1° | 109.5° |
| C2 | C1 | H15 | 109.1° | 109.4° |
| C1 | C2 | H16 | 109.0° | 109.5° |
| C1 | C2 | H17 | 109.0° | 109.5° |
| C33 | C32 | C31 | 123.0° | 120.0° |
| C32 | C33 | C28 | 123.3° | 120.0° |
| C33 | C32 | H3 | 118.5° | 120.0° |
| C32 | C33 | H26 | 118.3° | 120.0° |
| C32 | C31 | O7 | 124.1° | 120.0° |
| C32 | C31 | C30 | 114.6° | 120.0° |
| C31 | C32 | H3 | 118.5° | 120.0° |
| C33 | C28 | N10 | 117.7° | 120.0° |
| C33 | C28 | C29 | 112.7° | 119.9° |
| C28 | C33 | H26 | 118.3° | 120.0° |
| C4 | C3 | O2 | 111.6° | 109.5° |
| C4 | C3 | H24 | 108.9° | 109.5° |
| C4 | C3 | H25 | 108.9° | 109.4° |
| C3 | C4 | H29 | 109.7° | 109.4° |
| C3 | C4 | H30 | 109.7° | 109.5° |
| O7 | C34 | C35 | 116.0° | 109.5° |
| C34 | O7 | C31 | 118.7° | 117.0° |
| O7 | C34 | H4 | 107.8° | 109.5° |
| O7 | C34 | H5 | 107.8° | 109.5° |
| C34 | C35 | N1 | 119.1° | 120.1° |
| C34 | C35 | O8 | 120.5° | 120.0° |
| C35 | C34 | H4 | 107.8° | 109.5° |
| C35 | C34 | H5 | 107.8° | 109.4° |
| C25 | C24 | N9 | 110.8° | 109.3° |
| C24 | C25 | N10 | 113.5° | 109.4° |
| C24 | C25 | H12 | 108.4° | 109.5° |
| C24 | C25 | H13 | 108.4° | 109.5° |
| C25 | C24 | H18 | 109.1° | 109.5° |
| C25 | C24 | H19 | 109.2° | 109.5° |
| C24 | N9 | C23 | 108.2° | 111.0° |
| C24 | N9 | C27 | 107.5° | 110.9° |
| N9 | C24 | H18 | 109.1° | 109.5° |
| N9 | C24 | H19 | 109.1° | 109.5° |
| C25 | N10 | C28 | 117.1° | 111.0° |
| C25 | N10 | C26 | 103.9° | 110.9° |
| N10 | C25 | H12 | 108.5° | 109.5° |
| N10 | C25 | H13 | 108.5° | 109.5° |
| O7 | C31 | C30 | 121.2° | 120.0° |
| C3 | O2 | C2 | 117.1° | 114.0° |
| O2 | C3 | H24 | 109.0° | 109.5° |
| O2 | C3 | H25 | 109.0° | 109.4° |
| O2 | C2 | H16 | 109.0° | 109.5° |
| O2 | C2 | H17 | 109.0° | 109.5° |
| C31 | C30 | C29 | 121.8° | 120.0° |
| C31 | C30 | H2 | 119.1° | 120.0° |
| N1 | C35 | O8 | 120.4° | 120.0° |
| C35 | N1 | H42 | 118.6° | 119.9° |
| N10 | C28 | C29 | 129.6° | 120.0° |
| C28 | N10 | C26 | 118.3° | 111.0° |
| C28 | C29 | C30 | 124.5° | 120.0° |
| C28 | C29 | H1 | 117.8° | 120.0° |
| N10 | C26 | C27 | 114.0° | 109.4° |
| N10 | C26 | H20 | 108.3° | 109.4° |
| N10 | C26 | H21 | 108.3° | 109.5° |
| N9 | C23 | C22 | 110.0° | 109.5° |
| C23 | N9 | C27 | 110.3° | 111.0° |
| N9 | C23 | H9 | 109.3° | 109.4° |
| N9 | C23 | H10 | 109.3° | 109.4° |
| C23 | C22 | N5 | 112.5° | 109.5° |
| C23 | C22 | H7 | 108.7° | 109.5° |
| C23 | C22 | H8 | 108.7° | 109.5° |
| C22 | C23 | H9 | 109.3° | 109.5° |
| C22 | C23 | H10 | 109.4° | 109.5° |
| N9 | C27 | C26 | 111.6° | 109.4° |
| N9 | C27 | H22 | 108.9° | 109.5° |
| N9 | C27 | H23 | 108.9° | 109.5° |
| C30 | C29 | H1 | 117.7° | 120.0° |
| C29 | C30 | H2 | 119.1° | 120.0° |
| C27 | C26 | H20 | 108.3° | 109.6° |
| C27 | C26 | H21 | 108.3° | 109.5° |
| C26 | C27 | H22 | 108.9° | 109.5° |
| C26 | C27 | H23 | 108.9° | 109.4° |
| C22 | N5 | N6 | 120.0° | 125.9° |
| C22 | N5 | C15 | 131.7° | 125.9° |
| N5 | C22 | H7 | 108.7° | 109.4° |
| N5 | C22 | H8 | 108.7° | 109.4° |
| N5 | N6 | C19 | 108.4° | 109.4° |
| N6 | N5 | C15 | 108.3° | 108.2° |
| N6 | C19 | C16 | 110.7° | 108.5° |
| N6 | C19 | H11 | 124.6° | 125.7° |
| N5 | C15 | C16 | 108.4° | 106.5° |
| N5 | C15 | N2 | 127.3° | 133.9° |
| C19 | C16 | C15 | 104.1° | 107.3° |
| C19 | C16 | C17 | 137.7° | 134.7° |
| C16 | C19 | H11 | 124.6° | 125.8° |
| C16 | C15 | N2 | 124.3° | 119.6° |
| C15 | C16 | C17 | 118.3° | 118.0° |
| C15 | N2 | C18 | 118.0° | 122.2° |
| C16 | C17 | N7 | 136.2° | 134.5° |
| C16 | C17 | N3 | 117.0° | 117.7° |
| N2 | C18 | N3 | 121.3° | 122.5° |
| N2 | C18 | N4 | 119.5° | 118.7° |
| N7 | C17 | N3 | 106.8° | 107.9° |
| C17 | N7 | C20 | 106.9° | 109.7° |
| C17 | N3 | C18 | 121.1° | 120.0° |
| C17 | N3 | N8 | 110.2° | 106.2° |
| N3 | C18 | N4 | 119.2° | 118.8° |
| C18 | N3 | N8 | 128.7° | 133.8° |
| C18 | N4 | H43 | 109.5° | 120.0° |
| C18 | N4 | H44 | 109.5° | 120.0° |
| N7 | C20 | N8 | 112.0° | 109.2° |
| N7 | C20 | C21 | 124.7° | 125.4° |
| N3 | N8 | C20 | 104.2° | 107.0° |
| N8 | C20 | C21 | 123.3° | 125.4° |
| C20 | C21 | C36 | 136.6° | 125.9° |
| C20 | C21 | O9 | 114.6° | 125.9° |
| C36 | C21 | O9 | 108.8° | 108.1° |
| C21 | C36 | C37 | 108.7° | 106.8° |
| C21 | C36 | H6 | 125.7° | 126.6° |
| C21 | O9 | C38 | 102.2° | 109.4° |
| C36 | C37 | C38 | 105.5° | 107.0° |
| C36 | C37 | H27 | 127.2° | 126.5° |
| C37 | C36 | H6 | 125.7° | 126.6° |
| O9 | C38 | C37 | 114.7° | 108.7° |
| O9 | C38 | H28 | 122.6° | 125.7° |
| C38 | C37 | H27 | 127.3° | 126.5° |
| C37 | C38 | H28 | 122.7° | 125.6° |
| H4 | C34 | H5 | 109.5° | 109.5° |
| H12 | C25 | H13 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.4° |
| H16 | C2 | H17 | 109.5° | 109.5° |
| H18 | C24 | H19 | 109.5° | 109.5° |
| H20 | C26 | H21 | 109.4° | 109.5° |
| H22 | C27 | H23 | 109.5° | 109.5° |
| H24 | C3 | H25 | 109.5° | 109.5° |
| H29 | C4 | H30 | 109.5° | 109.5° |
| H31 | C5 | H32 | 109.4° | 109.5° |
| H33 | C6 | H34 | 109.4° | 109.5° |
| H35 | C7 | H36 | 109.5° | 109.5° |
| H37 | C8 | H38 | 109.5° | 109.4° |
| H39 | C9 | H40 | 109.5° | 109.5° |
| H39 | C9 | C10 | 108.5° | 109.5° |
| H40 | C9 | C10 | 108.5° | 109.5° |
| H43 | N4 | H44 | 109.5° | 120.0° |
| C9 | C10 | O5 | 90.0° | 120.0° |
| C9 | C10 | O6 | 90.0° | 120.0° |
| O5 | C10 | O6 | 90.0° | 120.0° |
| C10 | O6 | C11 | 90.0° | 117.0° |
| O6 | C11 | C13 | 90.0° | 109.5° |
| O6 | C11 | C14 | 90.0° | 109.5° |
| O6 | C11 | C12 | 90.0° | 109.4° |
| C13 | C11 | C14 | 90.0° | 109.4° |
| C13 | C11 | C12 | 90.0° | 109.5° |
| C11 | C13 | H41 | 90.0° | 109.5° |
| C11 | C13 | H45 | 90.0° | 109.5° |
| C11 | C13 | H46 | 90.0° | 109.5° |
| C14 | C11 | C12 | 90.0° | 109.5° |
| C11 | C14 | H47 | 90.0° | 109.4° |
| C11 | C14 | H48 | 90.0° | 109.5° |
| C11 | C14 | H49 | 90.0° | 109.5° |
| C11 | C12 | H50 | 90.0° | 109.5° |
| C11 | C12 | H51 | 90.0° | 109.5° |
| C11 | C12 | H52 | 90.0° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.5° |
| H9 | C23 | H10 | 109.5° | 109.5° |
| H41 | C13 | H45 | 90.0° | 109.5° |
| H41 | C13 | H46 | 90.0° | 109.5° |
| H45 | C13 | H46 | 90.0° | 109.4° |
| H47 | C14 | H48 | 90.0° | 109.5° |
| H47 | C14 | H49 | 90.0° | 109.5° |
| H48 | C14 | H49 | 90.0° | 109.5° |
| H50 | C12 | H51 | 90.0° | 109.4° |
| H50 | C12 | H52 | 90.0° | 109.5° |
| H51 | C12 | H52 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | O1 | C1 | C2 | 154.6° | 180.0° |
| C9 | O1 | C1 | H14 | 34.4° | 60.0° |
| C9 | O1 | C1 | H15 | 85.2° | 60.0° |
| O1 | C9 | H39 | H40 | 118.3° | 120.0° |
| O1 | C9 | H39 | C10 | 123.5° | 120.0° |
| O1 | C9 | H40 | C10 | 123.5° | 120.0° |
| O1 | C9 | C10 | O5 | 90.0° | 0.1° |
| O1 | C9 | C10 | O6 | 90.0° | 180.0° |
| O1 | C1 | C2 | H14 | 120.2° | 120.1° |
| O1 | C1 | C2 | H15 | 120.2° | 120.0° |
| O1 | C1 | C2 | O2 | 102.3° | 65.0° |
| O1 | C1 | H14 | H15 | 119.2° | 120.1° |
| O1 | C1 | C2 | H16 | 137.5° | 175.0° |
| O1 | C1 | C2 | H17 | 18.0° | 55.0° |
| C1 | O1 | C9 | H39 | 9.1° | 60.0° |
| C1 | O1 | C9 | H40 | 109.8° | 60.0° |
| C1 | O1 | C9 | C10 | 129.7° | 180.0° |
| O4 | C6 | C5 | H33 | 120.6° | 119.9° |
| O4 | C6 | C5 | H34 | 120.6° | 120.0° |
| C6 | O4 | C7 | C8 | 172.6° | 180.0° |
| O4 | C6 | C5 | O3 | 95.3° | 65.0° |
| O4 | C6 | C5 | H31 | 144.6° | 175.0° |
| O4 | C6 | C5 | H32 | 24.8° | 55.0° |
| O4 | C6 | H33 | H34 | 118.2° | 120.0° |
| C6 | O4 | C7 | H35 | 52.2° | 60.0° |
| C6 | O4 | C7 | H36 | 67.0° | 60.0° |
| C5 | C6 | O4 | C7 | 71.0° | 180.0° |
| C6 | C5 | O3 | H31 | 120.1° | 119.9° |
| C6 | C5 | O3 | H32 | 120.1° | 120.1° |
| C6 | C5 | O3 | C4 | 167.1° | 180.0° |
| C6 | C5 | H31 | H32 | 119.8° | 120.0° |
| C5 | C6 | H33 | H34 | 118.2° | 120.0° |
| O4 | C7 | C8 | H35 | 120.4° | 120.0° |
| O4 | C7 | C8 | H36 | 120.4° | 120.0° |
| O4 | C7 | C8 | N1 | 66.9° | 65.0° |
| C7 | O4 | C6 | H33 | 49.6° | 60.0° |
| C7 | O4 | C6 | H34 | 168.4° | 60.0° |
| O4 | C7 | H35 | H36 | 118.9° | 120.0° |
| O4 | C7 | C8 | H37 | 53.7° | 174.9° |
| O4 | C7 | C8 | H38 | 172.5° | 55.0° |
| C7 | C8 | N1 | H37 | 120.6° | 120.0° |
| C7 | C8 | N1 | H38 | 120.6° | 120.0° |
| C7 | C8 | N1 | C35 | 123.4° | 180.0° |
| C8 | C7 | H35 | H36 | 118.9° | 120.0° |
| C7 | C8 | H37 | H38 | 118.1° | 120.0° |
| C7 | C8 | N1 | H42 | 56.6° | 0.0° |
| C5 | O3 | C4 | C3 | 54.3° | 180.0° |
| C5 | O3 | C4 | H29 | 65.6° | 60.0° |
| C5 | O3 | C4 | H30 | 174.2° | 60.0° |
| O3 | C5 | H31 | H32 | 119.8° | 120.0° |
| O3 | C5 | C6 | H33 | 25.4° | 175.0° |
| O3 | C5 | C6 | H34 | 144.1° | 55.0° |
| O3 | C4 | C3 | H29 | 119.9° | 120.0° |
| O3 | C4 | C3 | H30 | 119.9° | 120.0° |
| O3 | C4 | C3 | O2 | 138.0° | 65.0° |
| O3 | C4 | C3 | H24 | 17.7° | 175.0° |
| O3 | C4 | C3 | H25 | 101.7° | 55.0° |
| O3 | C4 | H29 | H30 | 120.4° | 120.0° |
| C4 | O3 | C5 | H31 | 72.9° | 60.0° |
| C4 | O3 | C5 | H32 | 47.0° | 60.0° |
| C8 | N1 | C35 | C34 | 0.0° | 180.0° |
| C8 | N1 | C35 | H42 | 180.0° | 180.0° |
| C8 | N1 | C35 | O8 | 179.7° | 0.1° |
| N1 | C8 | C7 | H35 | 172.8° | 175.0° |
| N1 | C8 | C7 | H36 | 53.5° | 55.0° |
| N1 | C8 | H37 | H38 | 118.1° | 120.0° |
| C1 | C2 | O2 | C3 | 134.2° | 179.9° |
| C1 | C2 | O2 | H16 | 120.2° | 120.0° |
| C1 | C2 | O2 | H17 | 120.3° | 120.0° |
| C2 | C1 | H14 | H15 | 119.3° | 119.9° |
| C1 | C2 | H16 | H17 | 119.2° | 120.0° |
| C33 | C32 | C31 | H3 | 180.0° | 179.7° |
| C32 | C33 | C28 | H26 | 180.0° | 179.8° |
| C33 | C32 | C31 | O7 | 179.9° | 180.0° |
| C33 | C32 | C31 | C30 | 0.1° | 0.1° |
| C32 | C33 | C28 | N10 | 179.9° | 179.7° |
| C32 | C33 | C28 | C29 | 0.1° | 0.5° |
| C31 | C32 | C33 | C28 | 0.0° | 0.3° |
| C32 | C31 | O7 | C34 | 93.1° | 0.0° |
| C32 | C31 | O7 | C30 | 179.8° | 179.9° |
| C32 | C31 | C30 | C29 | 0.0° | 0.1° |
| C32 | C31 | C30 | H2 | 180.0° | 180.0° |
| C31 | C32 | C33 | H26 | 180.0° | 179.9° |
| C33 | C28 | N10 | C25 | 56.5° | 0.2° |
| C33 | C28 | N10 | C29 | 179.7° | 179.8° |
| C33 | C28 | N10 | C26 | 178.0° | 123.6° |
| C33 | C28 | C29 | C30 | 0.2° | 0.5° |
| C33 | C28 | C29 | H1 | 179.8° | 179.8° |
| C28 | C33 | C32 | H3 | 180.0° | 180.0° |
| C4 | C3 | O2 | H24 | 120.3° | 120.0° |
| C4 | C3 | O2 | H25 | 120.3° | 119.9° |
| C4 | C3 | O2 | C2 | 160.1° | 180.0° |
| C4 | C3 | H24 | H25 | 119.0° | 120.0° |
| C3 | C4 | H29 | H30 | 120.3° | 120.0° |
| O7 | C34 | C35 | H4 | 121.0° | 120.0° |
| O7 | C34 | C35 | H5 | 121.0° | 120.0° |
| C34 | O7 | C31 | C30 | 86.6° | 180.0° |
| O7 | C34 | C35 | N1 | 131.2° | 180.0° |
| O7 | C34 | C35 | O8 | 48.6° | 0.1° |
| O7 | C34 | H4 | H5 | 117.1° | 120.1° |
| C35 | C34 | O7 | C31 | 58.9° | 180.0° |
| C34 | C35 | N1 | O8 | 179.8° | 179.9° |
| C35 | C34 | H4 | H5 | 117.0° | 119.9° |
| C34 | C35 | N1 | H42 | 180.0° | 0.1° |
| C25 | C24 | N9 | H18 | 120.2° | 120.0° |
| C25 | C24 | N9 | H19 | 120.2° | 119.9° |
| C24 | C25 | N10 | H12 | 120.6° | 120.0° |
| C24 | C25 | N10 | H13 | 120.6° | 120.0° |
| C24 | C25 | N10 | C28 | 170.4° | 176.8° |
| C24 | C25 | N10 | C26 | 57.2° | 59.3° |
| C25 | C24 | N9 | C23 | 176.9° | 176.8° |
| C25 | C24 | N9 | C27 | 57.8° | 59.3° |
| C24 | C25 | H12 | H13 | 118.1° | 120.1° |
| C25 | C24 | H18 | H19 | 119.4° | 120.1° |
| N9 | C24 | C25 | N10 | 62.1° | 58.4° |
| C24 | N9 | C23 | C27 | 117.3° | 123.8° |
| C24 | N9 | C23 | C22 | 171.1° | 170.0° |
| C24 | N9 | C27 | C26 | 56.8° | 59.4° |
| N9 | C24 | C25 | H12 | 177.3° | 178.3° |
| N9 | C24 | C25 | H13 | 58.6° | 61.6° |
| N9 | C24 | H18 | H19 | 119.4° | 120.0° |
| C24 | N9 | C27 | H22 | 177.1° | 60.7° |
| C24 | N9 | C27 | H23 | 63.6° | 179.3° |
| C24 | N9 | C23 | H9 | 51.0° | 70.0° |
| C24 | N9 | C23 | H10 | 68.8° | 50.0° |
| C25 | N10 | C28 | C26 | 125.5° | 123.8° |
| C25 | N10 | C28 | C29 | 123.2° | 180.0° |
| C25 | N10 | C26 | C27 | 55.9° | 59.3° |
| N10 | C25 | H12 | H13 | 118.2° | 120.1° |
| N10 | C25 | C24 | H18 | 177.7° | 178.4° |
| N10 | C25 | C24 | H19 | 58.1° | 61.5° |
| C25 | N10 | C26 | H20 | 176.6° | 60.7° |
| C25 | N10 | C26 | H21 | 64.8° | 179.3° |
| O7 | C31 | C30 | C29 | 179.8° | 180.0° |
| O7 | C31 | C30 | H2 | 0.2° | 0.0° |
| O7 | C31 | C32 | H3 | 0.1° | 0.3° |
| C31 | O7 | C34 | H4 | 179.9° | 60.0° |
| C31 | O7 | C34 | H5 | 62.0° | 60.1° |
| C3 | O2 | C2 | H16 | 105.6° | 60.1° |
| C3 | O2 | C2 | H17 | 13.9° | 59.9° |
| O2 | C3 | H24 | H25 | 119.1° | 120.0° |
| O2 | C3 | C4 | H29 | 102.1° | 175.1° |
| O2 | C3 | C4 | H30 | 18.1° | 55.0° |
| O2 | C2 | C1 | H14 | 17.9° | 174.9° |
| O2 | C2 | C1 | H15 | 137.5° | 55.0° |
| O2 | C2 | H16 | H17 | 119.2° | 120.0° |
| C2 | O2 | C3 | H24 | 39.8° | 60.0° |
| C2 | O2 | C3 | H25 | 79.6° | 60.1° |
| C31 | C30 | C29 | C28 | 0.1° | 0.3° |
| C31 | C30 | C29 | H2 | 180.0° | 179.9° |
| C31 | C30 | C29 | H1 | 179.9° | 180.0° |
| C30 | C31 | C32 | H3 | 179.9° | 179.8° |
| N1 | C35 | C34 | H4 | 107.9° | 59.9° |
| C35 | N1 | C8 | H37 | 2.8° | 60.0° |
| C35 | N1 | C8 | H38 | 116.0° | 60.0° |
| N1 | C35 | C34 | H5 | 10.2° | 60.0° |
| N10 | C28 | C29 | C30 | 179.9° | 179.7° |
| C28 | N10 | C26 | C27 | 172.4° | 176.8° |
| N10 | C28 | C29 | H1 | 0.1° | 0.0° |
| C28 | N10 | C25 | H12 | 49.8° | 56.8° |
| C28 | N10 | C25 | H13 | 69.0° | 63.2° |
| C28 | N10 | C26 | H20 | 51.7° | 63.2° |
| C28 | N10 | C26 | H21 | 66.9° | 56.8° |
| N10 | C28 | C33 | H26 | 0.1° | 0.1° |
| C29 | C28 | N10 | C26 | 2.3° | 56.2° |
| C28 | C29 | C30 | H1 | 180.0° | 179.7° |
| C28 | C29 | C30 | H2 | 179.8° | 179.7° |
| C29 | C28 | C33 | H26 | 179.9° | 179.7° |
| N10 | C26 | C27 | N9 | 59.5° | 58.4° |
| N10 | C26 | C27 | H20 | 120.7° | 119.9° |
| N10 | C26 | C27 | H21 | 120.7° | 120.0° |
| C26 | N10 | C25 | H12 | 177.8° | 179.3° |
| C26 | N10 | C25 | H13 | 63.4° | 60.7° |
| N10 | C26 | H20 | H21 | 117.9° | 120.0° |
| N10 | C26 | C27 | H22 | 179.8° | 61.6° |
| N10 | C26 | C27 | H23 | 60.8° | 178.4° |
| O8 | C35 | C34 | H4 | 72.4° | 120.0° |
| O8 | C35 | N1 | H42 | 0.2° | 180.0° |
| O8 | C35 | C34 | H5 | 169.6° | 120.0° |
| N9 | C23 | C22 | H9 | 120.1° | 120.0° |
| N9 | C23 | C22 | H10 | 120.1° | 120.0° |
| C23 | N9 | C27 | C26 | 174.5° | 176.8° |
| N9 | C23 | C22 | N5 | 143.3° | 180.0° |
| C23 | N9 | C24 | H18 | 62.9° | 56.8° |
| C23 | N9 | C24 | H19 | 56.7° | 63.3° |
| C23 | N9 | C27 | H22 | 65.2° | 63.2° |
| C23 | N9 | C27 | H23 | 54.2° | 56.8° |
| N9 | C23 | C22 | H7 | 22.8° | 60.0° |
| N9 | C23 | C22 | H8 | 96.3° | 60.0° |
| N9 | C23 | H9 | H10 | 119.7° | 119.9° |
| C22 | C23 | N9 | C27 | 71.7° | 66.2° |
| C23 | C22 | N5 | H7 | 120.4° | 120.0° |
| C23 | C22 | N5 | H8 | 120.4° | 120.0° |
| C23 | C22 | N5 | N6 | 103.8° | 90.0° |
| C23 | C22 | N5 | C15 | 75.3° | 90.0° |
| C23 | C22 | H7 | H8 | 118.6° | 120.1° |
| C22 | C23 | H9 | H10 | 119.8° | 120.1° |
| N9 | C27 | C26 | H22 | 120.3° | 120.0° |
| N9 | C27 | C26 | H23 | 120.3° | 119.9° |
| C27 | N9 | C24 | H18 | 178.0° | 179.3° |
| C27 | N9 | C24 | H19 | 62.4° | 60.6° |
| N9 | C27 | C26 | H20 | 179.8° | 61.5° |
| N9 | C27 | C26 | H21 | 61.2° | 178.4° |
| N9 | C27 | H22 | H23 | 119.0° | 120.0° |
| C27 | N9 | C23 | H9 | 168.3° | 53.8° |
| C27 | N9 | C23 | H10 | 48.5° | 173.8° |
| C27 | C26 | H20 | H21 | 117.9° | 120.1° |
| C26 | C27 | H22 | H23 | 119.0° | 120.0° |
| C22 | N5 | N6 | C15 | 179.3° | 180.0° |
| C22 | N5 | N6 | C19 | 179.6° | 179.8° |
| C22 | N5 | C15 | C16 | 179.6° | 180.0° |
| C22 | N5 | C15 | N2 | 0.8° | 0.3° |
| N5 | C22 | H7 | H8 | 118.6° | 119.9° |
| N5 | C22 | C23 | H9 | 96.7° | 60.0° |
| N5 | C22 | C23 | H10 | 23.2° | 60.0° |
| N5 | N6 | C19 | C16 | 0.2° | 0.4° |
| N6 | N5 | C15 | C16 | 0.4° | 0.0° |
| N6 | N5 | C15 | N2 | 180.0° | 179.7° |
| N6 | N5 | C22 | H7 | 135.8° | 150.0° |
| N6 | N5 | C22 | H8 | 16.6° | 30.0° |
| N5 | N6 | C19 | H11 | 179.8° | 180.0° |
| C19 | N6 | N5 | C15 | 0.3° | 0.2° |
| N6 | C19 | C16 | H11 | 180.0° | 179.7° |
| N6 | C19 | C16 | C15 | 0.1° | 0.4° |
| N6 | C19 | C16 | C17 | 179.9° | 179.7° |
| N5 | C15 | C16 | C19 | 0.3° | 0.2° |
| N5 | C15 | C16 | N2 | 179.6° | 179.8° |
| N5 | C15 | C16 | C17 | 179.7° | 179.8° |
| N5 | C15 | N2 | C18 | 179.6° | 179.7° |
| C15 | N5 | C22 | H7 | 45.1° | 30.0° |
| C15 | N5 | C22 | H8 | 164.2° | 150.0° |
| C19 | C16 | C15 | C17 | 180.0° | 180.0° |
| C19 | C16 | C15 | N2 | 179.9° | 180.0° |
| C19 | C16 | C17 | N7 | 0.1° | 0.1° |
| C19 | C16 | C17 | N3 | 179.9° | 179.9° |
| C16 | C15 | N2 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | N7 | 179.9° | 180.0° |
| C15 | C16 | C17 | N3 | 0.0° | 0.1° |
| C15 | C16 | C19 | H11 | 179.9° | 180.0° |
| N2 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | N2 | C18 | N3 | 0.0° | 0.0° |
| C15 | N2 | C18 | N4 | 179.9° | 180.0° |
| C16 | C17 | N7 | N3 | 180.0° | 179.9° |
| C16 | C17 | N3 | C18 | 0.0° | 0.1° |
| C16 | C17 | N7 | C20 | 179.9° | 179.9° |
| C16 | C17 | N3 | N8 | 180.0° | 180.0° |
| C17 | C16 | C19 | H11 | 0.1° | 0.0° |
| N2 | C18 | N3 | C17 | 0.0° | 0.0° |
| N2 | C18 | N3 | N4 | 180.0° | 180.0° |
| N2 | C18 | N3 | N8 | 180.0° | 180.0° |
| N2 | C18 | N4 | H43 | 0.0° | 180.0° |
| N2 | C18 | N4 | H44 | 120.0° | 0.0° |
| N7 | C17 | N3 | C18 | 180.0° | 180.0° |
| N7 | C17 | N3 | N8 | 0.0° | 0.0° |
| C17 | N7 | C20 | N8 | 0.3° | 0.0° |
| C17 | N7 | C20 | C21 | 179.5° | 179.9° |
| C17 | N3 | C18 | N8 | 180.0° | 179.9° |
| C17 | N3 | C18 | N4 | 180.0° | 180.0° |
| N3 | C17 | N7 | C20 | 0.2° | 0.0° |
| C17 | N3 | N8 | C20 | 0.2° | 0.0° |
| C18 | N3 | N8 | C20 | 179.8° | 180.0° |
| N3 | C18 | N4 | H43 | 179.9° | 0.0° |
| N3 | C18 | N4 | H44 | 60.0° | 180.0° |
| N4 | C18 | N3 | N8 | 0.0° | 0.0° |
| C18 | N4 | H43 | H44 | 120.0° | 179.9° |
| N7 | C20 | N8 | N3 | 0.3° | 0.0° |
| N7 | C20 | N8 | C21 | 179.2° | 180.0° |
| N7 | C20 | C21 | C36 | 12.7° | 180.0° |
| N7 | C20 | C21 | O9 | 166.0° | 0.0° |
| N3 | N8 | C20 | C21 | 179.5° | 180.0° |
| N8 | C20 | C21 | C36 | 168.2° | 0.0° |
| N8 | C20 | C21 | O9 | 13.1° | 180.0° |
| C20 | C21 | C36 | O9 | 178.7° | 180.0° |
| C20 | C21 | C36 | C37 | 179.2° | 180.0° |
| C20 | C21 | O9 | C38 | 179.5° | 179.7° |
| C20 | C21 | C36 | H6 | 0.8° | 0.3° |
| C21 | C36 | C37 | H6 | 180.0° | 179.7° |
| C36 | C21 | O9 | C38 | 0.4° | 0.3° |
| C21 | C36 | C37 | C38 | 0.3° | 0.3° |
| C21 | C36 | C37 | H27 | 179.7° | 179.8° |
| O9 | C21 | C36 | C37 | 0.5° | 0.0° |
| C21 | O9 | C38 | C37 | 0.2° | 0.5° |
| C21 | O9 | C38 | H28 | 179.7° | 180.0° |
| O9 | C21 | C36 | H6 | 179.5° | 179.7° |
| C36 | C37 | C38 | O9 | 0.0° | 0.5° |
| C36 | C37 | C38 | H27 | 180.0° | 179.9° |
| C36 | C37 | C38 | H28 | 180.0° | 180.0° |
| O9 | C38 | C37 | H28 | 180.0° | 179.5° |
| O9 | C38 | C37 | H27 | 180.0° | 179.6° |
| C38 | C37 | C36 | H6 | 179.7° | 180.0° |
| H1 | C29 | C30 | H2 | 0.2° | 0.1° |
| H3 | C32 | C33 | H26 | 0.0° | 0.2° |
| H12 | C25 | C24 | H18 | 57.1° | 61.7° |
| H12 | C25 | C24 | H19 | 62.5° | 58.4° |
| H13 | C25 | C24 | H18 | 61.6° | 58.4° |
| H13 | C25 | C24 | H19 | 178.7° | 178.5° |
| H14 | C1 | C2 | H16 | 102.3° | 54.9° |
| H14 | C1 | C2 | H17 | 138.2° | 65.1° |
| H15 | C1 | C2 | H16 | 17.2° | 65.0° |
| H15 | C1 | C2 | H17 | 102.3° | 175.0° |
| H20 | C26 | C27 | H22 | 59.5° | 178.5° |
| H20 | C26 | C27 | H23 | 59.9° | 58.4° |
| H21 | C26 | C27 | H22 | 59.1° | 58.4° |
| H21 | C26 | C27 | H23 | 178.5° | 61.7° |
| H24 | C3 | C4 | H29 | 137.5° | 55.1° |
| H24 | C3 | C4 | H30 | 102.2° | 65.0° |
| H25 | C3 | C4 | H29 | 18.2° | 65.0° |
| H25 | C3 | C4 | H30 | 138.4° | 174.9° |
| H27 | C37 | C38 | H28 | 0.0° | 0.1° |
| H27 | C37 | C36 | H6 | 0.3° | 0.1° |
| H31 | C5 | C6 | H33 | 94.7° | 55.1° |
| H31 | C5 | C6 | H34 | 24.0° | 65.0° |
| H32 | C5 | C6 | H33 | 145.4° | 64.9° |
| H32 | C5 | C6 | H34 | 95.8° | 175.0° |
| H35 | C7 | C8 | H37 | 66.6° | 55.0° |
| H35 | C7 | C8 | H38 | 52.1° | 65.0° |
| H36 | C7 | C8 | H37 | 174.1° | 65.0° |
| H36 | C7 | C8 | H38 | 67.2° | 175.0° |
| H37 | C8 | N1 | H42 | 177.2° | 120.0° |
| H38 | C8 | N1 | H42 | 64.0° | 120.0° |
| H39 | C9 | H40 | C10 | 118.3° | 120.0° |
| H39 | C9 | C10 | O5 | 90.0° | 120.0° |
| H39 | C9 | C10 | O6 | 90.0° | 60.1° |
| H40 | C9 | C10 | O5 | 90.0° | 120.0° |
| H40 | C9 | C10 | O6 | 90.0° | 60.0° |
| C9 | C10 | O5 | O6 | 90.0° | 179.9° |
| C9 | C10 | O6 | C11 | 90.0° | 180.0° |
| O5 | C10 | O6 | C11 | 90.0° | 0.0° |
| C10 | O6 | C11 | C13 | 90.0° | 60.0° |
| C10 | O6 | C11 | C14 | 90.0° | 179.9° |
| C10 | O6 | C11 | C12 | 90.0° | 60.0° |
| O6 | C11 | C13 | C14 | 90.0° | 120.0° |
| O6 | C11 | C13 | C12 | 90.0° | 120.0° |
| O6 | C11 | C14 | C12 | 90.0° | 120.0° |
| O6 | C11 | C13 | H41 | 90.0° | 60.0° |
| O6 | C11 | C13 | H45 | 90.0° | 179.9° |
| O6 | C11 | C13 | H46 | 90.0° | 60.0° |
| O6 | C11 | C14 | H47 | 90.0° | 60.0° |
| O6 | C11 | C14 | H48 | 90.0° | 179.9° |
| O6 | C11 | C14 | H49 | 90.0° | 60.0° |
| O6 | C11 | C12 | H50 | 90.0° | 60.0° |
| O6 | C11 | C12 | H51 | 90.0° | 180.0° |
| O6 | C11 | C12 | H52 | 90.0° | 60.1° |
| C13 | C11 | C14 | C12 | 90.0° | 120.0° |
| C11 | C13 | H41 | H45 | 90.0° | 120.0° |
| C11 | C13 | H41 | H46 | 90.0° | 120.0° |
| C11 | C13 | H45 | H46 | 90.0° | 120.0° |
| C13 | C11 | C14 | H47 | 90.0° | 180.0° |
| C13 | C11 | C14 | H48 | 90.0° | 60.1° |
| C13 | C11 | C14 | H49 | 90.0° | 60.0° |
| C13 | C11 | C12 | H50 | 90.0° | 60.0° |
| C13 | C11 | C12 | H51 | 90.0° | 60.0° |
| C13 | C11 | C12 | H52 | 90.0° | 180.0° |
| C14 | C11 | C13 | H41 | 90.0° | 60.0° |
| C14 | C11 | C13 | H45 | 90.0° | 60.1° |
| C14 | C11 | C13 | H46 | 90.0° | 180.0° |
| C11 | C14 | H47 | H48 | 90.0° | 119.9° |
| C11 | C14 | H47 | H49 | 90.0° | 120.0° |
| C11 | C14 | H48 | H49 | 90.0° | 120.1° |
| C14 | C11 | C12 | H50 | 90.0° | 180.0° |
| C14 | C11 | C12 | H51 | 90.0° | 60.0° |
| C14 | C11 | C12 | H52 | 90.0° | 60.0° |
| C12 | C11 | C13 | H41 | 90.0° | 180.0° |
| C12 | C11 | C13 | H45 | 90.0° | 60.0° |
| C12 | C11 | C13 | H46 | 90.0° | 59.9° |
| C12 | C11 | C14 | H47 | 90.0° | 60.0° |
| C12 | C11 | C14 | H48 | 90.0° | 59.9° |
| C12 | C11 | C14 | H49 | 90.0° | 180.0° |
| C11 | C12 | H50 | H51 | 90.0° | 120.0° |
| C11 | C12 | H50 | H52 | 90.0° | 120.1° |
| C11 | C12 | H51 | H52 | 90.0° | 120.0° |
| H7 | C22 | C23 | H9 | 142.9° | 59.9° |
| H7 | C22 | C23 | H10 | 97.3° | NaN° |
| H8 | C22 | C23 | H9 | 23.8° | NaN° |
| H8 | C22 | C23 | H10 | 143.6° | 59.9° |
| H41 | C13 | H45 | H46 | 90.0° | 120.0° |
| H47 | C14 | H48 | H49 | 90.0° | 120.0° |
| H50 | C12 | H51 | H52 | 90.0° | 120.0° |
