PRD_000215
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.46Å | 1.48Å | |
| N1 | H1 | sing | 0.96Å | 1.00Å | |
| C1 | C2 | sing | 1.52Å | 1.54Å | |
| C1 | C3 | sing | 1.59Å | 1.55Å | |
| C1 | H2 | sing | 1.05Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | O1 | doub | 1.16Å | 1.23Å | |
| N2 | C4 | sing | 1.56Å | 1.49Å | |
| N2 | H6 | sing | 0.96Å | 1.00Å | |
| C4 | C5 | sing | 1.45Å | 1.55Å | |
| C4 | C6 | sing | 1.57Å | 1.54Å | |
| C4 | H7 | sing | 1.10Å | 1.10Å | |
| C5 | O2 | doub | 1.14Å | 1.23Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | C9 | sing | 1.53Å | 1.52Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.26Å | |
| C10 | O4 | sing | 1.34Å | 1.25Å | |
| C10 | C11 | sing | 1.56Å | 1.56Å | |
| O4 | H17 | sing | 0.97Å | 0.95Å | |
| C11 | N3 | sing | 1.48Å | 1.49Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | H18 | sing | 1.13Å | 1.10Å | |
| N3 | H19 | sing | 0.90Å | 1.00Å | |
| C12 | C13 | sing | 1.52Å | 1.54Å | |
| C12 | C14 | sing | 1.58Å | 1.54Å | |
| C12 | H20 | sing | 1.03Å | 1.10Å | |
| C13 | O5 | doub | 1.16Å | 1.23Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| N4 | C15 | sing | 1.48Å | 1.47Å | |
| N4 | H24 | sing | 1.00Å | 1.00Å | |
| C15 | C16 | sing | 1.52Å | 1.54Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | H25 | sing | 1.07Å | 1.10Å | |
| C16 | O6 | doub | 1.25Å | 1.23Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | O7 | sing | 1.43Å | 1.49Å | |
| O7 | C19 | sing | 1.43Å | 1.47Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.51Å | 1.54Å | |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C27 | sing | 1.53Å | 1.55Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C27 | C29 | sing | 1.51Å | 1.54Å | |
| C29 | C30 | doub | 1.33Å | 1.40Å | |
| C30 | C31 | sing | 1.51Å | 1.55Å | |
| C30 | C32 | sing | 1.47Å | 1.40Å | |
| C32 | C33 | doub | 1.33Å | 1.39Å | |
| C33 | C34 | sing | 1.49Å | 1.53Å | |
| C34 | N5 | sing | 1.45Å | 1.49Å | |
| C34 | C35 | sing | 1.63Å | 1.55Å | |
| C35 | C36 | sing | 1.49Å | 1.54Å | |
| C35 | C37 | sing | 1.54Å | 1.53Å | |
| C37 | O8 | doub | 1.23Å | 1.23Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.08Å | 1.08Å | |
| C23 | H36 | sing | 1.08Å | 1.08Å | |
| C24 | H37 | sing | 1.08Å | 1.08Å | |
| C25 | H38 | sing | 1.08Å | 1.08Å | |
| C26 | H39 | sing | 1.08Å | 1.08Å | |
| C27 | H40 | sing | 1.09Å | 1.10Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| C28 | H42 | sing | 1.09Å | 1.10Å | |
| C28 | H43 | sing | 1.09Å | 1.10Å | |
| C29 | H44 | sing | 1.08Å | 1.08Å | |
| C31 | H45 | sing | 1.09Å | 1.10Å | |
| C31 | H46 | sing | 1.09Å | 1.10Å | |
| C31 | H47 | sing | 1.09Å | 1.10Å | |
| C32 | H48 | sing | 1.08Å | 1.08Å | |
| C33 | H49 | sing | 1.08Å | 1.08Å | |
| C34 | H50 | sing | 1.03Å | 1.10Å | |
| N5 | H51 | sing | 0.99Å | 1.00Å | |
| C35 | H52 | sing | 1.07Å | 1.10Å | |
| C36 | H53 | sing | 1.09Å | 1.10Å | |
| C36 | H54 | sing | 1.09Å | 1.10Å | |
| C36 | H55 | sing | 1.09Å | 1.10Å | |
| N6 | C38 | sing | 1.50Å | 1.34Å | |
| N6 | H56 | sing | 0.99Å | 1.00Å | |
| C38 | C39 | sing | 1.46Å | 1.55Å | |
| C38 | C40 | sing | 1.52Å | 1.54Å | |
| C38 | H57 | sing | 1.12Å | 1.10Å | |
| C39 | O9 | doub | 1.21Å | 1.26Å | |
| C39 | O11 | sing | 1.34Å | 1.26Å | |
| C40 | C41 | sing | 1.60Å | 1.54Å | |
| C40 | H58 | sing | 1.06Å | 1.10Å | |
| C40 | H59 | sing | 1.08Å | 1.10Å | |
| C41 | C42 | sing | 1.53Å | 1.54Å | |
| C41 | H60 | sing | 1.05Å | 1.10Å | |
| C41 | H61 | sing | 1.11Å | 1.10Å | |
| C42 | O10 | doub | 1.27Å | 1.23Å | |
| O11 | H62 | sing | 0.97Å | 0.95Å | |
| N7 | C43 | sing | 1.45Å | 1.49Å | |
| N7 | C44 | sing | 1.52Å | 1.50Å | |
| C43 | H63 | sing | 1.09Å | 1.10Å | |
| C43 | H64 | sing | 1.09Å | 1.10Å | |
| C43 | H65 | sing | 1.09Å | 1.10Å | |
| C44 | C45 | sing | 1.55Å | 1.55Å | |
| C44 | C46 | sing | 1.50Å | 1.57Å | |
| C44 | H66 | sing | 1.10Å | 1.10Å | |
| C45 | H67 | sing | 1.09Å | 1.10Å | |
| C45 | H68 | sing | 1.09Å | 1.10Å | |
| C45 | H69 | sing | 1.09Å | 1.10Å | |
| C46 | O12 | doub | 1.28Å | 1.23Å | |
| C3 | N2 | sing | 1.32Å | 1.34Å | |
| C5 | N3 | sing | 1.39Å | 1.34Å | |
| C13 | N4 | sing | 1.37Å | 1.33Å | |
| C16 | N5 | sing | 1.36Å | 1.34Å | |
| C37 | N6 | sing | 1.29Å | 1.33Å | |
| C42 | N7 | sing | 1.35Å | 1.36Å | |
| N1 | C46 | sing | 1.29Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 117.4° | 113.8° |
| N1 | C1 | C2 | 108.5° | 111.2° |
| N1 | C1 | C3 | 115.5° | 107.0° |
| N1 | C1 | H2 | 108.0° | 115.3° |
| C1 | N1 | C46 | 125.2° | 123.0° |
| H1 | N1 | C46 | 117.4° | 123.2° |
| C2 | C1 | C3 | 110.2° | 106.0° |
| C2 | C1 | H2 | 107.2° | 113.1° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.4° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C3 | C1 | H2 | 107.1° | 103.2° |
| C1 | C3 | O1 | 118.9° | 117.8° |
| C1 | C3 | N2 | 117.7° | 117.8° |
| H3 | C2 | H4 | 109.5° | 109.4° |
| H3 | C2 | H5 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.4° | 109.4° |
| O1 | C3 | N2 | 123.3° | 124.3° |
| C4 | N2 | H6 | 118.2° | 116.6° |
| N2 | C4 | C5 | 112.8° | 109.5° |
| N2 | C4 | C6 | 110.4° | 107.7° |
| N2 | C4 | H7 | 108.3° | 104.8° |
| C4 | N2 | C3 | 123.6° | 115.4° |
| H6 | N2 | C3 | 118.2° | 128.0° |
| C5 | C4 | C6 | 110.1° | 111.7° |
| C5 | C4 | H7 | 107.5° | 114.4° |
| C4 | C5 | O2 | 119.6° | 120.4° |
| C4 | C5 | N3 | 117.7° | 112.8° |
| C6 | C4 | H7 | 107.7° | 108.4° |
| C4 | C6 | C7 | 110.2° | 109.5° |
| C4 | C6 | H8 | 109.3° | 109.5° |
| C4 | C6 | H9 | 109.3° | 109.5° |
| O2 | C5 | N3 | 122.7° | 126.1° |
| C7 | C6 | H8 | 109.3° | 109.5° |
| C7 | C6 | H9 | 109.3° | 109.5° |
| C6 | C7 | C8 | 112.1° | 109.5° |
| C6 | C7 | C9 | 109.7° | 109.5° |
| C6 | C7 | H10 | 108.6° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| C8 | C7 | C9 | 108.8° | 109.5° |
| C8 | C7 | H10 | 108.7° | 109.5° |
| C7 | C8 | H11 | 109.5° | 109.5° |
| C7 | C8 | H12 | 109.5° | 109.4° |
| C7 | C8 | H13 | 109.5° | 109.4° |
| C9 | C7 | H10 | 108.8° | 109.5° |
| C7 | C9 | H14 | 109.5° | 109.5° |
| C7 | C9 | H15 | 109.5° | 109.5° |
| C7 | C9 | H16 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H11 | C8 | H13 | 109.4° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| H14 | C9 | H16 | 109.5° | 109.4° |
| H15 | C9 | H16 | 109.5° | 109.5° |
| O3 | C10 | O4 | 125.1° | 120.0° |
| O3 | C10 | C11 | 117.4° | 120.0° |
| O4 | C10 | C11 | 117.5° | 120.0° |
| C10 | O4 | H17 | 109.5° | 117.0° |
| C10 | C11 | N3 | 113.8° | 113.5° |
| C10 | C11 | C12 | 109.3° | 110.9° |
| C10 | C11 | H18 | 108.0° | 103.8° |
| N3 | C11 | C12 | 108.8° | 116.5° |
| N3 | C11 | H18 | 108.8° | 107.6° |
| C11 | N3 | H19 | 117.7° | 123.3° |
| C11 | N3 | C5 | 124.7° | 114.8° |
| C12 | C11 | H18 | 108.1° | 103.0° |
| C11 | C12 | C13 | 108.8° | 111.3° |
| C11 | C12 | C14 | 113.2° | 105.8° |
| C11 | C12 | H20 | 107.8° | 112.2° |
| H19 | N3 | C5 | 117.7° | 121.8° |
| C13 | C12 | C14 | 111.0° | 111.1° |
| C13 | C12 | H20 | 107.9° | 112.5° |
| C12 | C13 | O5 | 121.5° | 121.4° |
| C12 | C13 | N4 | 114.7° | 113.0° |
| C14 | C12 | H20 | 107.9° | 103.4° |
| C12 | C14 | H21 | 109.5° | 109.5° |
| C12 | C14 | H22 | 109.5° | 109.5° |
| C12 | C14 | H23 | 109.5° | 109.5° |
| O5 | C13 | N4 | 123.8° | 124.6° |
| H21 | C14 | H22 | 109.5° | 109.5° |
| H21 | C14 | H23 | 109.5° | 109.5° |
| H22 | C14 | H23 | 109.5° | 109.5° |
| C15 | N4 | H24 | 119.4° | 122.4° |
| N4 | C15 | C16 | 110.7° | 109.7° |
| N4 | C15 | C17 | 109.7° | 109.7° |
| N4 | C15 | H25 | 109.3° | 106.9° |
| C15 | N4 | C13 | 121.2° | 116.7° |
| H24 | N4 | C13 | 119.4° | 119.2° |
| C16 | C15 | C17 | 110.2° | 110.3° |
| C16 | C15 | H25 | 108.4° | 108.5° |
| C15 | C16 | O6 | 119.2° | 118.2° |
| C15 | C16 | N5 | 117.4° | 119.1° |
| C17 | C15 | H25 | 108.6° | 111.6° |
| C15 | C17 | H26 | 109.5° | 109.5° |
| C15 | C17 | H27 | 109.5° | 109.4° |
| C15 | C17 | H28 | 109.5° | 109.4° |
| O6 | C16 | N5 | 123.4° | 122.4° |
| H26 | C17 | H27 | 109.4° | 109.5° |
| H26 | C17 | H28 | 109.4° | 109.4° |
| H27 | C17 | H28 | 109.5° | 109.5° |
| C18 | O7 | C19 | 116.0° | 114.0° |
| O7 | C18 | H29 | 109.5° | 109.5° |
| O7 | C18 | H30 | 109.5° | 109.5° |
| O7 | C18 | H31 | 109.5° | 109.4° |
| O7 | C19 | C20 | 105.4° | 109.5° |
| O7 | C19 | C27 | 109.0° | 109.5° |
| O7 | C19 | H32 | 109.2° | 109.5° |
| C19 | C20 | C21 | 114.6° | 109.4° |
| C20 | C19 | C27 | 116.5° | 109.4° |
| C20 | C19 | H32 | 108.4° | 109.5° |
| C19 | C20 | H33 | 108.2° | 109.4° |
| C19 | C20 | H34 | 108.2° | 109.5° |
| C20 | C21 | C22 | 119.7° | 120.0° |
| C20 | C21 | C26 | 121.3° | 120.0° |
| C21 | C20 | H33 | 108.2° | 109.5° |
| C21 | C20 | H34 | 108.2° | 109.5° |
| C21 | C22 | C23 | 121.0° | 120.0° |
| C22 | C21 | C26 | 119.0° | 120.0° |
| C21 | C22 | H35 | 119.5° | 120.0° |
| C22 | C23 | C24 | 119.6° | 120.0° |
| C23 | C22 | H35 | 119.5° | 120.0° |
| C22 | C23 | H36 | 120.2° | 120.0° |
| C23 | C24 | C25 | 119.8° | 120.0° |
| C24 | C23 | H36 | 120.2° | 120.0° |
| C23 | C24 | H37 | 120.1° | 120.0° |
| C24 | C25 | C26 | 120.4° | 120.0° |
| C25 | C24 | H37 | 120.1° | 120.0° |
| C24 | C25 | H38 | 119.8° | 120.0° |
| C25 | C26 | C21 | 120.2° | 120.0° |
| C26 | C25 | H38 | 119.8° | 120.0° |
| C25 | C26 | H39 | 119.9° | 120.0° |
| C21 | C26 | H39 | 119.9° | 120.0° |
| C19 | C27 | C28 | 110.3° | 109.4° |
| C19 | C27 | C29 | 115.8° | 109.5° |
| C27 | C19 | H32 | 108.2° | 109.5° |
| C19 | C27 | H40 | 108.4° | 109.5° |
| C28 | C27 | C29 | 104.8° | 109.5° |
| C28 | C27 | H40 | 108.6° | 109.5° |
| C27 | C28 | H41 | 109.5° | 109.5° |
| C27 | C28 | H42 | 109.5° | 109.4° |
| C27 | C28 | H43 | 109.4° | 109.5° |
| C27 | C29 | C30 | 126.9° | 120.0° |
| C29 | C27 | H40 | 108.6° | 109.5° |
| C27 | C29 | H44 | 116.6° | 120.0° |
| C29 | C30 | C31 | 123.2° | 120.0° |
| C29 | C30 | C32 | 116.8° | 120.0° |
| C30 | C29 | H44 | 116.6° | 120.0° |
| C31 | C30 | C32 | 120.0° | 120.0° |
| C30 | C31 | H45 | 109.5° | 109.5° |
| C30 | C31 | H46 | 109.5° | 109.5° |
| C30 | C31 | H47 | 109.5° | 109.5° |
| C30 | C32 | C33 | 121.6° | 120.0° |
| C30 | C32 | H48 | 119.2° | 120.0° |
| C32 | C33 | C34 | 121.2° | 120.0° |
| C33 | C32 | H48 | 119.2° | 120.0° |
| C32 | C33 | H49 | 119.4° | 120.0° |
| C33 | C34 | N5 | 109.9° | 107.2° |
| C33 | C34 | C35 | 111.3° | 106.9° |
| C34 | C33 | H49 | 119.4° | 120.0° |
| C33 | C34 | H50 | 107.5° | 114.9° |
| N5 | C34 | C35 | 112.7° | 103.3° |
| N5 | C34 | H50 | 108.1° | 112.5° |
| C34 | N5 | H51 | 119.4° | 124.9° |
| C34 | N5 | C16 | 121.1° | 113.9° |
| C34 | C35 | C36 | 112.8° | 108.4° |
| C34 | C35 | C37 | 109.4° | 105.5° |
| C35 | C34 | H50 | 107.3° | 111.3° |
| C34 | C35 | H52 | 108.9° | 109.5° |
| C36 | C35 | C37 | 107.6° | 109.1° |
| C36 | C35 | H52 | 109.0° | 116.1° |
| C35 | C36 | H53 | 109.5° | 109.5° |
| C35 | C36 | H54 | 109.5° | 109.4° |
| C35 | C36 | H55 | 109.4° | 109.4° |
| C35 | C37 | O8 | 119.6° | 119.2° |
| C37 | C35 | H52 | 109.1° | 107.7° |
| C35 | C37 | N6 | 115.2° | 118.7° |
| O8 | C37 | N6 | 125.2° | 121.9° |
| H29 | C18 | H30 | 109.4° | 109.5° |
| H29 | C18 | H31 | 109.4° | 109.5° |
| H30 | C18 | H31 | 109.5° | 109.5° |
| H33 | C20 | H34 | 109.5° | 109.5° |
| H41 | C28 | H42 | 109.4° | 109.5° |
| H41 | C28 | H43 | 109.5° | 109.5° |
| H42 | C28 | H43 | 109.5° | 109.5° |
| H45 | C31 | H46 | 109.5° | 109.4° |
| H45 | C31 | H47 | 109.4° | 109.5° |
| H46 | C31 | H47 | 109.5° | 109.4° |
| H51 | N5 | C16 | 119.4° | 121.2° |
| H53 | C36 | H54 | 109.5° | 109.5° |
| H53 | C36 | H55 | 109.5° | 109.5° |
| H54 | C36 | H55 | 109.5° | 109.5° |
| C38 | N6 | H56 | 117.9° | 118.9° |
| N6 | C38 | C39 | 118.1° | 112.3° |
| N6 | C38 | C40 | 114.9° | 107.5° |
| N6 | C38 | H57 | 100.6° | 107.8° |
| C38 | N6 | C37 | 124.3° | 117.7° |
| H56 | N6 | C37 | 117.8° | 123.4° |
| C39 | C38 | C40 | 118.8° | 108.9° |
| C39 | C38 | H57 | 99.2° | 111.1° |
| C38 | C39 | O9 | 118.0° | 120.0° |
| C38 | C39 | O11 | 117.9° | 120.0° |
| C40 | C38 | H57 | 99.2° | 109.2° |
| C38 | C40 | C41 | 114.8° | 112.5° |
| C38 | C40 | H58 | 108.1° | 112.8° |
| C38 | C40 | H59 | 108.1° | 110.1° |
| O9 | C39 | O11 | 124.1° | 120.0° |
| C39 | O11 | H62 | 109.5° | 117.0° |
| C41 | C40 | H58 | 108.1° | 106.0° |
| C41 | C40 | H59 | 108.1° | 107.2° |
| C40 | C41 | C42 | 112.6° | 108.7° |
| C40 | C41 | H60 | 108.7° | 110.4° |
| C40 | C41 | H61 | 108.7° | 101.7° |
| H58 | C40 | H59 | 109.5° | 107.9° |
| C42 | C41 | H60 | 108.7° | 113.2° |
| C42 | C41 | H61 | 108.7° | 108.8° |
| C41 | C42 | O10 | 118.7° | 120.8° |
| C41 | C42 | N7 | 117.0° | 122.2° |
| H60 | C41 | H61 | 109.5° | 113.3° |
| O10 | C42 | N7 | 124.3° | 116.8° |
| C43 | N7 | C44 | 119.9° | 120.5° |
| N7 | C43 | H63 | 109.5° | 109.5° |
| N7 | C43 | H64 | 109.4° | 109.5° |
| N7 | C43 | H65 | 109.5° | 109.5° |
| C43 | N7 | C42 | 117.2° | 124.3° |
| N7 | C44 | C45 | 110.3° | 107.4° |
| N7 | C44 | C46 | 114.0° | 110.1° |
| N7 | C44 | H66 | 107.0° | 111.8° |
| C44 | N7 | C42 | 123.0° | 115.2° |
| H63 | C43 | H64 | 109.5° | 109.5° |
| H63 | C43 | H65 | 109.4° | 109.4° |
| H64 | C43 | H65 | 109.5° | 109.5° |
| C45 | C44 | C46 | 112.5° | 109.4° |
| C45 | C44 | H66 | 106.4° | 107.5° |
| C44 | C45 | H67 | 109.5° | 109.5° |
| C44 | C45 | H68 | 109.5° | 109.5° |
| C44 | C45 | H69 | 109.5° | 109.5° |
| C46 | C44 | H66 | 106.2° | 110.6° |
| C44 | C46 | O12 | 120.9° | 116.3° |
| C44 | C46 | N1 | 115.7° | 124.1° |
| H67 | C45 | H68 | 109.4° | 109.5° |
| H67 | C45 | H69 | 109.5° | 109.5° |
| H68 | C45 | H69 | 109.5° | 109.5° |
| O12 | C46 | N1 | 123.4° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C46 | 180.0° | 179.2° |
| N1 | C1 | C2 | C3 | 127.3° | 116.0° |
| N1 | C1 | C2 | H2 | 116.4° | 131.7° |
| N1 | C1 | C3 | H2 | 120.3° | 122.1° |
| N1 | C1 | C2 | H3 | 180.0° | 60.0° |
| N1 | C1 | C2 | H4 | 60.0° | 180.0° |
| N1 | C1 | C2 | H5 | 60.0° | 60.0° |
| N1 | C1 | C3 | O1 | 168.0° | 17.4° |
| C1 | N1 | C46 | C44 | 178.9° | 16.0° |
| C1 | N1 | C46 | O12 | 2.0° | 163.5° |
| N1 | C1 | C3 | N2 | 13.6° | 165.7° |
| H1 | N1 | C1 | C2 | 14.5° | 28.8° |
| H1 | N1 | C1 | C3 | 109.7° | 86.5° |
| H1 | N1 | C1 | H2 | 130.4° | 159.4° |
| H1 | N1 | C46 | C44 | 1.1° | 163.2° |
| H1 | N1 | C46 | O12 | 178.0° | 17.3° |
| C2 | C1 | C3 | H2 | 116.4° | 119.1° |
| C1 | C2 | H3 | H4 | 120.0° | 119.9° |
| C1 | C2 | H3 | H5 | 120.0° | 120.1° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | C3 | O1 | 68.7° | 136.2° |
| C2 | C1 | C3 | N2 | 109.8° | 46.9° |
| C2 | C1 | N1 | C46 | 165.5° | 150.4° |
| C3 | C1 | C2 | H3 | 52.7° | 176.0° |
| C3 | C1 | C2 | H4 | 67.3° | 64.0° |
| C3 | C1 | C2 | H5 | 172.7° | 56.0° |
| C1 | C3 | O1 | N2 | 178.4° | 176.7° |
| C1 | C3 | N2 | C4 | 179.6° | 179.7° |
| C1 | C3 | N2 | H6 | 0.4° | 1.9° |
| C3 | C1 | N1 | C46 | 70.2° | 94.3° |
| H2 | C1 | C2 | H3 | 63.6° | 71.6° |
| H2 | C1 | C2 | H4 | 176.4° | 48.3° |
| H2 | C1 | C2 | H5 | 56.4° | 168.3° |
| H2 | C1 | C3 | O1 | 47.7° | 104.7° |
| H2 | C1 | C3 | N2 | 133.9° | 72.2° |
| H2 | C1 | N1 | C46 | 49.6° | 19.8° |
| H3 | C2 | H4 | H5 | 120.0° | 120.0° |
| O1 | C3 | N2 | C4 | 1.2° | 3.6° |
| O1 | C3 | N2 | H6 | 178.8° | 174.8° |
| C4 | N2 | H6 | C3 | 180.0° | 178.4° |
| N2 | C4 | C5 | C6 | 123.7° | 119.2° |
| N2 | C4 | C5 | H7 | 119.3° | 117.3° |
| N2 | C4 | C6 | H7 | 118.0° | 112.9° |
| N2 | C4 | C5 | O2 | 166.5° | 1.6° |
| N2 | C4 | C6 | C7 | 76.2° | 65.5° |
| N2 | C4 | C6 | H8 | 43.9° | 54.5° |
| N2 | C4 | C6 | H9 | 163.7° | 174.4° |
| N2 | C4 | C5 | N3 | 14.0° | 172.6° |
| H6 | N2 | C4 | C5 | 101.8° | 65.2° |
| H6 | N2 | C4 | C6 | 21.7° | 56.4° |
| H6 | N2 | C4 | H7 | 139.3° | 171.7° |
| C5 | C4 | C6 | H7 | 116.9° | 126.9° |
| C4 | C5 | O2 | N3 | 179.4° | 169.7° |
| C5 | C4 | C6 | C7 | 158.7° | 174.2° |
| C5 | C4 | C6 | H8 | 81.2° | 65.7° |
| C5 | C4 | C6 | H9 | 38.6° | 54.2° |
| C4 | C5 | N3 | C11 | 178.7° | 179.6° |
| C4 | C5 | N3 | H19 | 1.3° | 0.8° |
| C5 | C4 | N2 | C3 | 78.1° | 113.4° |
| C6 | C4 | C5 | O2 | 69.8° | 120.8° |
| C4 | C6 | C7 | H8 | 120.1° | 120.0° |
| C4 | C6 | C7 | H9 | 120.1° | 120.0° |
| C4 | C6 | H8 | H9 | 119.7° | 120.0° |
| C4 | C6 | C7 | C8 | 141.1° | 174.1° |
| C4 | C6 | C7 | C9 | 97.9° | 65.9° |
| C4 | C6 | C7 | H10 | 20.9° | 54.1° |
| C6 | C4 | N2 | C3 | 158.3° | 125.0° |
| C6 | C4 | C5 | N3 | 109.7° | 68.3° |
| H7 | C4 | C5 | O2 | 47.2° | 115.7° |
| H7 | C4 | C6 | C7 | 41.8° | 47.4° |
| H7 | C4 | C6 | H8 | 161.9° | 167.4° |
| H7 | C4 | C6 | H9 | 78.3° | 72.7° |
| H7 | C4 | N2 | C3 | 40.7° | 9.8° |
| H7 | C4 | C5 | N3 | 133.3° | 55.3° |
| O2 | C5 | N3 | C11 | 1.8° | 10.1° |
| O2 | C5 | N3 | H19 | 178.1° | 169.5° |
| C7 | C6 | H8 | H9 | 119.7° | 120.0° |
| C6 | C7 | C8 | C9 | 121.6° | 120.0° |
| C6 | C7 | C8 | H10 | 120.1° | 120.0° |
| C6 | C7 | C9 | H10 | 118.7° | 120.0° |
| C6 | C7 | C8 | H11 | 180.0° | 64.8° |
| C6 | C7 | C8 | H12 | 60.0° | 175.2° |
| C6 | C7 | C8 | H13 | 60.0° | 55.2° |
| C6 | C7 | C9 | H14 | 180.0° | 60.0° |
| C6 | C7 | C9 | H15 | 60.0° | 180.0° |
| C6 | C7 | C9 | H16 | 60.0° | 60.0° |
| H8 | C6 | C7 | C8 | 21.0° | 54.1° |
| H8 | C6 | C7 | C9 | 142.0° | 174.1° |
| H8 | C6 | C7 | H10 | 99.2° | 65.9° |
| H9 | C6 | C7 | C8 | 98.8° | 65.8° |
| H9 | C6 | C7 | C9 | 22.2° | 54.1° |
| H9 | C6 | C7 | H10 | 141.0° | 174.2° |
| C8 | C7 | C9 | H10 | 118.3° | 120.0° |
| C7 | C8 | H11 | H12 | 120.0° | 120.0° |
| C7 | C8 | H11 | H13 | 120.0° | 119.9° |
| C7 | C8 | H12 | H13 | 120.0° | 120.0° |
| C8 | C7 | C9 | H14 | 57.0° | 180.0° |
| C8 | C7 | C9 | H15 | 63.0° | 60.0° |
| C8 | C7 | C9 | H16 | 177.1° | 60.0° |
| C9 | C7 | C8 | H11 | 58.4° | 55.2° |
| C9 | C7 | C8 | H12 | 178.4° | 64.8° |
| C9 | C7 | C8 | H13 | 61.5° | 175.2° |
| C7 | C9 | H14 | H15 | 120.0° | 120.0° |
| C7 | C9 | H14 | H16 | 120.0° | 120.0° |
| C7 | C9 | H15 | H16 | 120.0° | 120.0° |
| H10 | C7 | C8 | H11 | 59.9° | 175.2° |
| H10 | C7 | C8 | H12 | 60.1° | 55.2° |
| H10 | C7 | C8 | H13 | 179.9° | 64.8° |
| H10 | C7 | C9 | H14 | 61.3° | 60.0° |
| H10 | C7 | C9 | H15 | 178.7° | 60.0° |
| H10 | C7 | C9 | H16 | 58.7° | 180.0° |
| H11 | C8 | H12 | H13 | 120.0° | 120.1° |
| H14 | C9 | H15 | H16 | 120.0° | 120.0° |
| O3 | C10 | O4 | C11 | 179.2° | 180.0° |
| O3 | C10 | O4 | H17 | 0.0° | 0.0° |
| O3 | C10 | C11 | N3 | 179.7° | 20.0° |
| O3 | C10 | C11 | C12 | 57.8° | 113.5° |
| O3 | C10 | C11 | H18 | 59.5° | 136.5° |
| O4 | C10 | C11 | N3 | 0.3° | 160.0° |
| O4 | C10 | C11 | C12 | 121.5° | 66.5° |
| O4 | C10 | C11 | H18 | 121.2° | 43.5° |
| C11 | C10 | O4 | H17 | 179.2° | 180.0° |
| C10 | C11 | N3 | C12 | 122.1° | 130.8° |
| C10 | C11 | N3 | H18 | 120.4° | 114.3° |
| C10 | C11 | C12 | H18 | 117.3° | 110.5° |
| C10 | C11 | N3 | H19 | 86.9° | 129.4° |
| C10 | C11 | C12 | C13 | 56.2° | 24.0° |
| C10 | C11 | C12 | C14 | 179.8° | 144.9° |
| C10 | C11 | C12 | H20 | 60.6° | 103.0° |
| C10 | C11 | N3 | C5 | 93.1° | 51.1° |
| N3 | C11 | C12 | H18 | 117.9° | 117.5° |
| C11 | N3 | H19 | C5 | 180.0° | 179.5° |
| N3 | C11 | C12 | C13 | 68.6° | 107.9° |
| N3 | C11 | C12 | C14 | 55.4° | 13.0° |
| N3 | C11 | C12 | H20 | 174.6° | 125.0° |
| C12 | C11 | N3 | H19 | 35.2° | 99.9° |
| C11 | C12 | C13 | C14 | 125.2° | 117.7° |
| C11 | C12 | C13 | H20 | 116.7° | 126.9° |
| C11 | C12 | C14 | H20 | 119.2° | 118.1° |
| C11 | C12 | C13 | O5 | 56.8° | 76.0° |
| C11 | C12 | C14 | H21 | 180.0° | 60.0° |
| C11 | C12 | C14 | H22 | 60.0° | 180.0° |
| C11 | C12 | C14 | H23 | 60.0° | 60.0° |
| C12 | C11 | N3 | C5 | 144.8° | 79.7° |
| C11 | C12 | C13 | N4 | 121.8° | 114.8° |
| H18 | C11 | N3 | H19 | 152.7° | 15.1° |
| H18 | C11 | C12 | C13 | 173.5° | 134.6° |
| H18 | C11 | C12 | C14 | 62.5° | 104.5° |
| H18 | C11 | C12 | H20 | 56.7° | 7.5° |
| H18 | C11 | N3 | C5 | 27.3° | 165.4° |
| C13 | C12 | C14 | H20 | 118.1° | 120.9° |
| C12 | C13 | O5 | N4 | 178.4° | 167.9° |
| C13 | C12 | C14 | H21 | 57.3° | 179.0° |
| C13 | C12 | C14 | H22 | 62.7° | 59.0° |
| C13 | C12 | C14 | H23 | 177.3° | 61.0° |
| C12 | C13 | N4 | C15 | 179.5° | 179.2° |
| C12 | C13 | N4 | H24 | 0.5° | 13.3° |
| C14 | C12 | C13 | O5 | 68.5° | 41.7° |
| C12 | C14 | H21 | H22 | 120.0° | 120.0° |
| C12 | C14 | H21 | H23 | 120.0° | 120.0° |
| C12 | C14 | H22 | H23 | 120.0° | 120.0° |
| C14 | C12 | C13 | N4 | 113.0° | 127.5° |
| H20 | C12 | C13 | O5 | 173.5° | 157.0° |
| H20 | C12 | C14 | H21 | 60.8° | 58.1° |
| H20 | C12 | C14 | H22 | 179.2° | 61.9° |
| H20 | C12 | C14 | H23 | 59.2° | 178.1° |
| H20 | C12 | C13 | N4 | 5.0° | 12.1° |
| O5 | C13 | N4 | C15 | 1.0° | 12.0° |
| O5 | C13 | N4 | H24 | 179.0° | 177.9° |
| H21 | C14 | H22 | H23 | 120.0° | 120.0° |
| C15 | N4 | H24 | C13 | 180.0° | 165.0° |
| N4 | C15 | C16 | C17 | 121.5° | 121.0° |
| N4 | C15 | C16 | H25 | 119.8° | 116.4° |
| N4 | C15 | C17 | H25 | 119.3° | 118.3° |
| N4 | C15 | C16 | O6 | 159.1° | 5.6° |
| N4 | C15 | C17 | H26 | 180.0° | 59.9° |
| N4 | C15 | C17 | H27 | 60.0° | 180.0° |
| N4 | C15 | C17 | H28 | 60.0° | 60.0° |
| N4 | C15 | C16 | N5 | 19.9° | 169.1° |
| H24 | N4 | C15 | C16 | 78.2° | 131.2° |
| H24 | N4 | C15 | C17 | 43.7° | 107.5° |
| H24 | N4 | C15 | H25 | 162.5° | 13.7° |
| C16 | C15 | C17 | H25 | 118.6° | 120.7° |
| C15 | C16 | O6 | N5 | 178.9° | 174.5° |
| C16 | C15 | C17 | H26 | 57.9° | 61.1° |
| C16 | C15 | C17 | H27 | 177.9° | 59.0° |
| C16 | C15 | C17 | H28 | 62.1° | 179.0° |
| C15 | C16 | N5 | C34 | 179.1° | 174.6° |
| C15 | C16 | N5 | H51 | 0.9° | 2.0° |
| C16 | C15 | N4 | C13 | 101.8° | 63.5° |
| C17 | C15 | C16 | O6 | 79.4° | 115.4° |
| C15 | C17 | H26 | H27 | 120.0° | 120.0° |
| C15 | C17 | H26 | H28 | 120.0° | 119.9° |
| C15 | C17 | H27 | H28 | 120.0° | 119.9° |
| C17 | C15 | N4 | C13 | 136.4° | 57.8° |
| C17 | C15 | C16 | N5 | 101.6° | 70.0° |
| H25 | C15 | C16 | O6 | 39.3° | 122.0° |
| H25 | C15 | C17 | H26 | 60.7° | 178.2° |
| H25 | C15 | C17 | H27 | 59.3° | 61.8° |
| H25 | C15 | C17 | H28 | 179.3° | 58.2° |
| H25 | C15 | N4 | C13 | 17.5° | 179.0° |
| H25 | C15 | C16 | N5 | 139.7° | 52.6° |
| O6 | C16 | N5 | C34 | 1.9° | 0.2° |
| O6 | C16 | N5 | H51 | 178.1° | 176.4° |
| H26 | C17 | H27 | H28 | 120.0° | 120.0° |
| C18 | O7 | C19 | C20 | 116.0° | 131.0° |
| C18 | O7 | C19 | C27 | 118.2° | 109.1° |
| O7 | C18 | H29 | H30 | 120.0° | 120.0° |
| O7 | C18 | H29 | H31 | 120.0° | 120.0° |
| O7 | C18 | H30 | H31 | 120.0° | 120.0° |
| C18 | O7 | C19 | H32 | 0.3° | 10.9° |
| O7 | C19 | C20 | C27 | 121.0° | 120.0° |
| O7 | C19 | C20 | H32 | 116.8° | 120.0° |
| O7 | C19 | C20 | C21 | 70.5° | 65.0° |
| O7 | C19 | C27 | H32 | 118.6° | 120.0° |
| O7 | C19 | C27 | C28 | 77.2° | 54.6° |
| O7 | C19 | C27 | C29 | 163.9° | 65.4° |
| C19 | O7 | C18 | H29 | 180.0° | 55.3° |
| C19 | O7 | C18 | H30 | 60.0° | 175.4° |
| C19 | O7 | C18 | H31 | 60.0° | 64.6° |
| O7 | C19 | C20 | H33 | 50.3° | 54.9° |
| O7 | C19 | C20 | H34 | 168.8° | 175.0° |
| O7 | C19 | C27 | H40 | 41.6° | 174.6° |
| C19 | C20 | C21 | H33 | 120.8° | 119.9° |
| C19 | C20 | C21 | H34 | 120.7° | 120.0° |
| C19 | C20 | C21 | C22 | 131.4° | 90.0° |
| C19 | C20 | C21 | C26 | 49.6° | 90.3° |
| C20 | C19 | C27 | H32 | 122.3° | 120.0° |
| C20 | C19 | C27 | C28 | 163.8° | 65.4° |
| C20 | C19 | C27 | C29 | 44.9° | 174.7° |
| C19 | C20 | H33 | H34 | 117.7° | 120.0° |
| C20 | C19 | C27 | H40 | 77.5° | 54.6° |
| C20 | C21 | C22 | C26 | 179.0° | 179.7° |
| C20 | C21 | C22 | C23 | 179.5° | 180.0° |
| C20 | C21 | C26 | C25 | 179.8° | 179.9° |
| C21 | C20 | C19 | C27 | 168.5° | 175.0° |
| C21 | C20 | C19 | H32 | 46.3° | 55.0° |
| C21 | C20 | H33 | H34 | 117.6° | 120.1° |
| C20 | C21 | C22 | H35 | 0.5° | 0.1° |
| C20 | C21 | C26 | H39 | 0.2° | 0.0° |
| C21 | C22 | C23 | H35 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C21 | C26 | C25 | 0.7° | 0.5° |
| C22 | C21 | C20 | H33 | 10.7° | 29.9° |
| C22 | C21 | C20 | H34 | 107.8° | 150.0° |
| C21 | C22 | C23 | H36 | 179.9° | 179.9° |
| C22 | C21 | C26 | H39 | 179.2° | 179.7° |
| C22 | C23 | C24 | H36 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C23 | C22 | C21 | C26 | 0.5° | 0.3° |
| C22 | C23 | C24 | H37 | 180.0° | 180.0° |
| C23 | C24 | C25 | H37 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.3° | 0.2° |
| C24 | C23 | C22 | H35 | 179.9° | 180.0° |
| C23 | C24 | C25 | H38 | 179.7° | 180.0° |
| C24 | C25 | C26 | H38 | 180.0° | 179.9° |
| C24 | C25 | C26 | C21 | 0.7° | 0.4° |
| C25 | C24 | C23 | H36 | 180.0° | 180.0° |
| C24 | C25 | C26 | H39 | 179.3° | 179.7° |
| C25 | C26 | C21 | H39 | 180.0° | 179.9° |
| C26 | C25 | C24 | H37 | 179.7° | 179.8° |
| C26 | C21 | C20 | H33 | 170.3° | 149.8° |
| C26 | C21 | C20 | H34 | 71.2° | 29.7° |
| C26 | C21 | C22 | H35 | 179.5° | 179.7° |
| C21 | C26 | C25 | H38 | 179.3° | 179.7° |
| C19 | C27 | C28 | C29 | 125.4° | 120.0° |
| C19 | C27 | C28 | H40 | 118.7° | 120.0° |
| C19 | C27 | C29 | H40 | 122.3° | 120.0° |
| C19 | C27 | C29 | C30 | 110.8° | 114.2° |
| C27 | C19 | C20 | H33 | 70.7° | 65.1° |
| C27 | C19 | C20 | H34 | 47.8° | 55.0° |
| C19 | C27 | C28 | H41 | 180.0° | 60.0° |
| C19 | C27 | C28 | H42 | 60.0° | 180.0° |
| C19 | C27 | C28 | H43 | 60.0° | 60.0° |
| C19 | C27 | C29 | H44 | 69.3° | 65.7° |
| C28 | C27 | C29 | H40 | 115.9° | 120.0° |
| C28 | C27 | C29 | C30 | 127.4° | 125.8° |
| C28 | C27 | C19 | H32 | 41.4° | 174.6° |
| C27 | C28 | H41 | H42 | 120.0° | 119.9° |
| C27 | C28 | H41 | H43 | 120.0° | 120.0° |
| C27 | C28 | H42 | H43 | 120.0° | 120.0° |
| C28 | C27 | C29 | H44 | 52.6° | 54.2° |
| C27 | C29 | C30 | H44 | 180.0° | 180.0° |
| C27 | C29 | C30 | C31 | 2.9° | 5.8° |
| C27 | C29 | C30 | C32 | 177.9° | 174.1° |
| C29 | C27 | C19 | H32 | 77.5° | 54.7° |
| C29 | C27 | C28 | H41 | 54.6° | 60.0° |
| C29 | C27 | C28 | H42 | 174.6° | 60.0° |
| C29 | C27 | C28 | H43 | 65.4° | 180.0° |
| C29 | C30 | C31 | C32 | 179.2° | 180.0° |
| C29 | C30 | C32 | C33 | 179.3° | 180.0° |
| C30 | C29 | C27 | H40 | 11.5° | 5.8° |
| C29 | C30 | C31 | H45 | 180.0° | 84.9° |
| C29 | C30 | C31 | H46 | 60.0° | 155.1° |
| C29 | C30 | C31 | H47 | 60.0° | 35.2° |
| C29 | C30 | C32 | H48 | 0.7° | 0.0° |
| C31 | C30 | C32 | C33 | 0.1° | 0.0° |
| C31 | C30 | C29 | H44 | 177.2° | 174.2° |
| C30 | C31 | H45 | H46 | 120.0° | 120.0° |
| C30 | C31 | H45 | H47 | 120.0° | 120.1° |
| C30 | C31 | H46 | H47 | 120.0° | 120.0° |
| C31 | C30 | C32 | H48 | 179.9° | 180.0° |
| C30 | C32 | C33 | H48 | 180.0° | 179.9° |
| C30 | C32 | C33 | C34 | 179.5° | 180.0° |
| C32 | C30 | C29 | H44 | 2.0° | 5.9° |
| C32 | C30 | C31 | H45 | 0.8° | 95.0° |
| C32 | C30 | C31 | H46 | 119.2° | 24.9° |
| C32 | C30 | C31 | H47 | 120.8° | 144.9° |
| C30 | C32 | C33 | H49 | 0.5° | 0.1° |
| C32 | C33 | C34 | H49 | 180.0° | 179.9° |
| C32 | C33 | C34 | N5 | 94.2° | 115.0° |
| C32 | C33 | C34 | C35 | 140.3° | 134.7° |
| C32 | C33 | C34 | H50 | 23.2° | 10.7° |
| C33 | C34 | N5 | C35 | 124.7° | 112.7° |
| C33 | C34 | N5 | H50 | 117.0° | 127.2° |
| C33 | C34 | C35 | H50 | 117.3° | 126.2° |
| C33 | C34 | C35 | C36 | 43.6° | 5.0° |
| C33 | C34 | C35 | C37 | 163.3° | 111.8° |
| C34 | C33 | C32 | H48 | 0.5° | 0.1° |
| C33 | C34 | N5 | H51 | 40.9° | 41.6° |
| C33 | C34 | C35 | H52 | 77.5° | 132.6° |
| C33 | C34 | N5 | C16 | 139.1° | 134.8° |
| N5 | C34 | C35 | H50 | 118.8° | 121.0° |
| N5 | C34 | C35 | C36 | 167.5° | 107.9° |
| N5 | C34 | C35 | C37 | 72.8° | 135.3° |
| N5 | C34 | C33 | H49 | 85.8° | 65.0° |
| C34 | N5 | H51 | C16 | 180.0° | 176.1° |
| N5 | C34 | C35 | H52 | 46.4° | 19.7° |
| C34 | C35 | C36 | C37 | 120.7° | 114.4° |
| C34 | C35 | C36 | H52 | 121.0° | 123.7° |
| C34 | C35 | C37 | H52 | 119.0° | 116.9° |
| C34 | C35 | C37 | O8 | 75.1° | 9.2° |
| C35 | C34 | C33 | H49 | 39.7° | 45.2° |
| C35 | C34 | N5 | H51 | 83.8° | 71.1° |
| C34 | C35 | C36 | H53 | 180.0° | 60.0° |
| C34 | C35 | C36 | H54 | 60.0° | 180.0° |
| C34 | C35 | C36 | H55 | 60.0° | 60.0° |
| C35 | C34 | N5 | C16 | 96.2° | 112.5° |
| C34 | C35 | C37 | N6 | 104.8° | 175.6° |
| C36 | C35 | C37 | H52 | 118.1° | 126.8° |
| C36 | C35 | C37 | O8 | 47.7° | 125.5° |
| C36 | C35 | C34 | H50 | 73.7° | 131.1° |
| C35 | C36 | H53 | H54 | 120.0° | 120.0° |
| C35 | C36 | H53 | H55 | 120.0° | 120.0° |
| C35 | C36 | H54 | H55 | 120.0° | 120.0° |
| C36 | C35 | C37 | N6 | 132.4° | 59.3° |
| C35 | C37 | O8 | N6 | 179.9° | 175.0° |
| C37 | C35 | C34 | H50 | 46.0° | 14.4° |
| C37 | C35 | C36 | H53 | 59.2° | 174.4° |
| C37 | C35 | C36 | H54 | 60.8° | 65.6° |
| C37 | C35 | C36 | H55 | 179.3° | 54.4° |
| C35 | C37 | N6 | C38 | 175.7° | 177.5° |
| C35 | C37 | N6 | H56 | 4.3° | 0.3° |
| O8 | C37 | C35 | H52 | 165.9° | 107.6° |
| O8 | C37 | N6 | C38 | 4.4° | 7.5° |
| O8 | C37 | N6 | H56 | 175.6° | 174.8° |
| H29 | C18 | H30 | H31 | 120.0° | 120.0° |
| H32 | C19 | C20 | H33 | 167.1° | 175.0° |
| H32 | C19 | C20 | H34 | 74.4° | 65.0° |
| H32 | C19 | C27 | H40 | 160.2° | 65.4° |
| H35 | C22 | C23 | H36 | 0.2° | 0.0° |
| H36 | C23 | C24 | H37 | 0.0° | 0.0° |
| H37 | C24 | C25 | H38 | 0.3° | 0.0° |
| H38 | C25 | C26 | H39 | 0.7° | 0.1° |
| H40 | C27 | C28 | H41 | 61.3° | 180.0° |
| H40 | C27 | C28 | H42 | 58.7° | 60.0° |
| H40 | C27 | C28 | H43 | 178.7° | 60.0° |
| H40 | C27 | C29 | H44 | 168.5° | 174.3° |
| H41 | C28 | H42 | H43 | 120.0° | 120.1° |
| H45 | C31 | H46 | H47 | 120.0° | 120.0° |
| H48 | C32 | C33 | H49 | 179.5° | 180.0° |
| H49 | C33 | C34 | H50 | 156.8° | 169.2° |
| H50 | C34 | N5 | H51 | 157.9° | 168.7° |
| H50 | C34 | C35 | H52 | 165.2° | 101.3° |
| H50 | C34 | N5 | C16 | 22.1° | 7.7° |
| H52 | C35 | C36 | H53 | 59.0° | 63.7° |
| H52 | C35 | C36 | H54 | 179.0° | 56.3° |
| H52 | C35 | C36 | H55 | 61.0° | 176.3° |
| H52 | C35 | C37 | N6 | 14.2° | 67.5° |
| H53 | C36 | H54 | H55 | 120.0° | 120.0° |
| C38 | N6 | H56 | C37 | 180.0° | 177.7° |
| N6 | C38 | C39 | C40 | 146.8° | 118.9° |
| N6 | C38 | C39 | H57 | 107.3° | 120.8° |
| N6 | C38 | C40 | H57 | 106.3° | 116.6° |
| N6 | C38 | C39 | O9 | 123.3° | 20.0° |
| N6 | C38 | C39 | O11 | 56.6° | 160.0° |
| N6 | C38 | C40 | C41 | 169.4° | 102.8° |
| N6 | C38 | C40 | H58 | 69.8° | 137.3° |
| N6 | C38 | C40 | H59 | 48.6° | 16.7° |
| H56 | N6 | C38 | C39 | 114.8° | 66.0° |
| H56 | N6 | C38 | C40 | 33.3° | 53.7° |
| H56 | N6 | C38 | H57 | 138.7° | 171.2° |
| C39 | C38 | C40 | H57 | 105.9° | 121.5° |
| C38 | C39 | O9 | O11 | 179.8° | 180.0° |
| C39 | C38 | C40 | C41 | 42.8° | 135.3° |
| C39 | C38 | C40 | H58 | 78.0° | 15.5° |
| C39 | C38 | C40 | H59 | 163.6° | 105.1° |
| C38 | C39 | O11 | H62 | 179.8° | 180.0° |
| C39 | C38 | N6 | C37 | 65.2° | 111.8° |
| C40 | C38 | C39 | O9 | 90.0° | 98.9° |
| C40 | C38 | C39 | O11 | 90.2° | 81.1° |
| C38 | C40 | C41 | H58 | 120.8° | 123.7° |
| C38 | C40 | C41 | H59 | 120.8° | 121.2° |
| C38 | C40 | H58 | H59 | 117.6° | 121.9° |
| C38 | C40 | C41 | C42 | 147.9° | 110.9° |
| C38 | C40 | C41 | H60 | 91.7° | 124.3° |
| C38 | C40 | C41 | H61 | 27.4° | 3.7° |
| C40 | C38 | N6 | C37 | 146.7° | 128.5° |
| H57 | C38 | C39 | O9 | 16.0° | 140.8° |
| H57 | C38 | C39 | O11 | 163.9° | 39.2° |
| H57 | C38 | C40 | C41 | 63.1° | 13.8° |
| H57 | C38 | C40 | H58 | 176.1° | 106.0° |
| H57 | C38 | C40 | H59 | 57.7° | 133.4° |
| H57 | C38 | N6 | C37 | 41.3° | 10.9° |
| O9 | C39 | O11 | H62 | 0.0° | 0.0° |
| C41 | C40 | H58 | H59 | 117.5° | 114.6° |
| C40 | C41 | C42 | H60 | 120.5° | 123.1° |
| C40 | C41 | C42 | H61 | 120.5° | 110.0° |
| C40 | C41 | H60 | H61 | 118.6° | 113.4° |
| C40 | C41 | C42 | O10 | 39.4° | 2.3° |
| C40 | C41 | C42 | N7 | 139.4° | 176.4° |
| H58 | C40 | C41 | C42 | 27.1° | 12.8° |
| H58 | C40 | C41 | H60 | 147.5° | 112.0° |
| H58 | C40 | C41 | H61 | 93.4° | 127.4° |
| H59 | C40 | C41 | C42 | 91.3° | 127.9° |
| H59 | C40 | C41 | H60 | 29.1° | 3.1° |
| H59 | C40 | C41 | H61 | 148.2° | 117.5° |
| C42 | C41 | H60 | H61 | 118.5° | 124.5° |
| C41 | C42 | O10 | N7 | 178.7° | 174.5° |
| C41 | C42 | N7 | C43 | 0.6° | 162.7° |
| C41 | C42 | N7 | C44 | 179.5° | 17.1° |
| H60 | C41 | C42 | O10 | 159.9° | 120.9° |
| H60 | C41 | C42 | N7 | 18.9° | 53.3° |
| H61 | C41 | C42 | O10 | 81.0° | 112.2° |
| H61 | C41 | C42 | N7 | 100.2° | 73.6° |
| O10 | C42 | N7 | C43 | 179.3° | 11.6° |
| O10 | C42 | N7 | C44 | 0.8° | 168.5° |
| C43 | N7 | C44 | C42 | 179.9° | 179.8° |
| N7 | C43 | H63 | H64 | 120.0° | 120.0° |
| N7 | C43 | H63 | H65 | 120.0° | 120.0° |
| N7 | C43 | H64 | H65 | 120.0° | 120.0° |
| C43 | N7 | C44 | C45 | 106.7° | 107.1° |
| C43 | N7 | C44 | C46 | 125.6° | 11.9° |
| C43 | N7 | C44 | H66 | 8.6° | 135.2° |
| C44 | N7 | C43 | H63 | 180.0° | 179.8° |
| C44 | N7 | C43 | H64 | 60.0° | 59.8° |
| C44 | N7 | C43 | H65 | 60.0° | 60.3° |
| N7 | C44 | C45 | C46 | 128.5° | 119.5° |
| N7 | C44 | C45 | H66 | 115.7° | 120.4° |
| N7 | C44 | C46 | H66 | 117.5° | 124.0° |
| N7 | C44 | C45 | H67 | 180.0° | 60.0° |
| N7 | C44 | C45 | H68 | 60.0° | 180.0° |
| N7 | C44 | C45 | H69 | 60.0° | 60.0° |
| N7 | C44 | C46 | O12 | 145.2° | 70.0° |
| N7 | C44 | C46 | N1 | 33.9° | 110.4° |
| H63 | C43 | H64 | H65 | 120.0° | 119.9° |
| H63 | C43 | N7 | C42 | 0.1° | 0.0° |
| H64 | C43 | N7 | C42 | 119.9° | 120.0° |
| H65 | C43 | N7 | C42 | 120.1° | 119.9° |
| C45 | C44 | C46 | H66 | 115.9° | 118.2° |
| C44 | C45 | H67 | H68 | 120.0° | 120.0° |
| C44 | C45 | H67 | H69 | 120.0° | 120.0° |
| C44 | C45 | H68 | H69 | 120.0° | 120.0° |
| C45 | C44 | C46 | O12 | 18.7° | 47.8° |
| C45 | C44 | N7 | C42 | 73.2° | 73.0° |
| C45 | C44 | C46 | N1 | 160.5° | 131.8° |
| C46 | C44 | C45 | H67 | 51.5° | 59.5° |
| C46 | C44 | C45 | H68 | 171.5° | 60.5° |
| C46 | C44 | C45 | H69 | 68.5° | 179.5° |
| C44 | C46 | O12 | N1 | 179.1° | 179.6° |
| C46 | C44 | N7 | C42 | 54.5° | 168.0° |
| H66 | C44 | C45 | H67 | 64.3° | 179.6° |
| H66 | C44 | C45 | H68 | 55.7° | 59.6° |
| H66 | C44 | C45 | H69 | 175.7° | 60.4° |
| H66 | C44 | C46 | O12 | 97.3° | 166.0° |
| H66 | C44 | N7 | C42 | 171.5° | 44.6° |
| H66 | C44 | C46 | N1 | 83.6° | 13.6° |
| H67 | C45 | H68 | H69 | 120.0° | 120.0° |
