PRD_000492
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.51Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.56Å | |
| C1 | C3 | sing | 1.53Å | 1.56Å | |
| C1 | H2 | sing | 1.10Å | 1.10Å | |
| C2 | O1 | doub | 1.22Å | 1.23Å | |
| C3 | O2 | sing | 1.45Å | 1.43Å | |
| C3 | H3 | sing | 1.10Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| N2 | C4 | sing | 1.45Å | 1.51Å | |
| N2 | H5 | sing | 1.00Å | 1.00Å | |
| C4 | C5 | sing | 1.50Å | 1.55Å | |
| C4 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | H6 | sing | 1.11Å | 1.10Å | |
| C5 | O3 | doub | 1.23Å | 1.23Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | C7 | sing | 1.48Å | 1.51Å | |
| N3 | C13 | sing | 1.47Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.62Å | |
| C7 | C14 | sing | 1.49Å | 1.57Å | |
| C8 | S1 | sing | 1.81Å | 1.81Å | |
| S1 | C9 | sing | 1.81Å | 1.82Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C11 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C14 | O4 | doub | 1.24Å | 1.23Å | |
| C7 | H10 | sing | 1.10Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.08Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| N4 | C15 | sing | 1.46Å | 1.51Å | |
| N4 | C16 | sing | 1.47Å | 1.33Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.52Å | 1.54Å | |
| C16 | C18 | sing | 1.54Å | 1.55Å | |
| C16 | C20 | sing | 1.50Å | 1.57Å | |
| C17 | C18 | sing | 1.53Å | 1.48Å | |
| C17 | C19 | sing | 1.53Å | 1.55Å | |
| C17 | H27 | sing | 1.10Å | 1.10Å | |
| C18 | H28 | sing | 1.08Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | O5 | doub | 1.21Å | 1.23Å | |
| N5 | C21 | sing | 1.47Å | 1.51Å | |
| N5 | H33 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.51Å | 1.56Å | |
| C21 | C23 | sing | 1.53Å | 1.58Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | O6 | doub | 1.21Å | 1.23Å | |
| C23 | O7 | sing | 1.45Å | 1.44Å | |
| C23 | H35 | sing | 1.10Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| N6 | C24 | sing | 1.45Å | 1.52Å | |
| N6 | H37 | sing | 0.98Å | 1.00Å | |
| C24 | C25 | sing | 1.49Å | 1.55Å | |
| C24 | C26 | sing | 1.53Å | 1.52Å | |
| C24 | H38 | sing | 1.10Å | 1.10Å | |
| C25 | O8 | doub | 1.23Å | 1.24Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| N7 | C27 | sing | 1.47Å | 1.51Å | |
| N7 | C29 | sing | 1.46Å | 1.52Å | |
| C27 | C28 | sing | 1.52Å | 1.56Å | |
| C27 | C30 | sing | 1.48Å | 1.55Å | |
| C27 | H42 | sing | 1.13Å | 1.10Å | |
| C28 | S2 | sing | 1.80Å | 1.81Å | |
| C28 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H44 | sing | 1.10Å | 1.10Å | |
| C29 | H45 | sing | 1.09Å | 1.10Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| C29 | H47 | sing | 1.09Å | 1.10Å | |
| C30 | O9 | doub | 1.24Å | 1.24Å | |
| N8 | C31 | sing | 1.46Å | 1.52Å | |
| N8 | C32 | sing | 1.48Å | 1.34Å | |
| C31 | H48 | sing | 1.09Å | 1.10Å | |
| C31 | H49 | sing | 1.09Å | 1.10Å | |
| C31 | H50 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | sing | 1.53Å | 1.55Å | |
| C32 | C34 | sing | 1.52Å | 1.54Å | |
| C32 | C36 | sing | 1.51Å | 1.56Å | |
| C33 | C34 | sing | 1.53Å | 1.50Å | |
| C33 | C35 | sing | 1.53Å | 1.54Å | |
| C33 | H51 | sing | 1.09Å | 1.10Å | |
| C34 | H52 | sing | 1.09Å | 1.10Å | |
| C34 | H53 | sing | 1.09Å | 1.10Å | |
| C35 | H54 | sing | 1.09Å | 1.10Å | |
| C35 | H55 | sing | 1.09Å | 1.10Å | |
| C35 | H56 | sing | 1.09Å | 1.10Å | |
| C36 | O10 | doub | 1.21Å | 1.22Å | |
| N9 | C37 | doub | 1.32Å | 1.34Å | Aromatic |
| N9 | C44 | sing | 1.33Å | 1.33Å | Aromatic |
| C37 | C38 | sing | 1.41Å | 1.40Å | Aromatic |
| C37 | C46 | sing | 1.48Å | 1.40Å | |
| C38 | C39 | doub | 1.38Å | 1.37Å | Aromatic |
| C38 | O12 | sing | 1.36Å | 1.39Å | |
| C39 | C45 | sing | 1.41Å | 1.38Å | Aromatic |
| C39 | H57 | sing | 1.08Å | 1.08Å | |
| C40 | C41 | doub | 1.36Å | 1.40Å | Aromatic |
| C40 | C45 | sing | 1.40Å | 1.40Å | Aromatic |
| C40 | H58 | sing | 1.08Å | 1.08Å | |
| C41 | C42 | sing | 1.39Å | 1.40Å | Aromatic |
| C41 | H59 | sing | 1.08Å | 1.08Å | |
| C42 | C43 | doub | 1.36Å | 1.39Å | Aromatic |
| C42 | H60 | sing | 1.08Å | 1.08Å | |
| C43 | C44 | sing | 1.41Å | 1.39Å | Aromatic |
| C43 | H61 | sing | 1.08Å | 1.08Å | |
| C44 | C45 | doub | 1.42Å | 1.41Å | Aromatic |
| C46 | O11 | doub | 1.22Å | 1.23Å | |
| O12 | H62 | sing | 0.97Å | 0.95Å | |
| N10 | C47 | doub | 1.32Å | 1.34Å | Aromatic |
| N10 | C54 | sing | 1.33Å | 1.33Å | Aromatic |
| C47 | C48 | sing | 1.41Å | 1.40Å | Aromatic |
| C47 | C56 | sing | 1.48Å | 1.40Å | |
| C48 | C49 | doub | 1.38Å | 1.36Å | Aromatic |
| C48 | O14 | sing | 1.36Å | 1.38Å | |
| C49 | C55 | sing | 1.41Å | 1.37Å | Aromatic |
| C49 | H63 | sing | 1.08Å | 1.08Å | |
| C50 | C51 | doub | 1.36Å | 1.40Å | Aromatic |
| C50 | C55 | sing | 1.40Å | 1.40Å | Aromatic |
| C50 | H64 | sing | 1.08Å | 1.08Å | |
| C51 | C52 | sing | 1.39Å | 1.40Å | Aromatic |
| C51 | H65 | sing | 1.08Å | 1.08Å | |
| C52 | C53 | doub | 1.36Å | 1.40Å | Aromatic |
| C52 | H66 | sing | 1.08Å | 1.08Å | |
| C53 | C54 | sing | 1.41Å | 1.39Å | Aromatic |
| C53 | H67 | sing | 1.08Å | 1.08Å | |
| C54 | C55 | doub | 1.42Å | 1.41Å | Aromatic |
| C56 | O13 | doub | 1.22Å | 1.23Å | |
| O14 | H68 | sing | 0.97Å | 0.95Å | |
| C2 | N2 | sing | 1.34Å | 1.31Å | |
| O2 | C36 | sing | 1.34Å | 1.39Å | |
| C5 | N3 | sing | 1.33Å | 1.33Å | |
| C8 | S2 | sing | 1.82Å | 1.81Å | |
| C14 | N4 | sing | 1.32Å | 1.33Å | |
| C20 | O7 | sing | 1.34Å | 1.39Å | |
| C22 | N6 | sing | 1.35Å | 1.31Å | |
| C25 | N7 | sing | 1.35Å | 1.33Å | |
| C30 | N8 | sing | 1.33Å | 1.33Å | |
| N1 | C46 | sing | 1.35Å | 1.31Å | |
| N5 | C56 | sing | 1.35Å | 1.31Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 119.3° | 120.1° |
| N1 | C1 | C2 | 118.0° | 109.1° |
| N1 | C1 | C3 | 102.9° | 109.3° |
| N1 | C1 | H2 | 109.7° | 109.5° |
| C1 | N1 | C46 | 121.4° | 120.0° |
| H1 | N1 | C46 | 119.3° | 119.9° |
| C2 | C1 | C3 | 107.8° | 110.5° |
| C2 | C1 | H2 | 109.0° | 108.8° |
| C1 | C2 | O1 | 119.1° | 117.3° |
| C1 | C2 | N2 | 120.3° | 119.8° |
| C3 | C1 | H2 | 109.0° | 109.6° |
| C1 | C3 | O2 | 101.2° | 111.3° |
| C1 | C3 | H3 | 111.5° | 108.4° |
| C1 | C3 | H4 | 111.5° | 109.6° |
| O1 | C2 | N2 | 120.6° | 122.9° |
| O2 | C3 | H3 | 111.5° | 109.3° |
| O2 | C3 | H4 | 111.5° | 109.9° |
| C3 | O2 | C36 | 119.2° | 118.7° |
| H3 | C3 | H4 | 109.5° | 108.3° |
| C4 | N2 | H5 | 120.2° | 116.4° |
| N2 | C4 | C5 | 113.4° | 114.4° |
| N2 | C4 | C6 | 107.3° | 112.9° |
| N2 | C4 | H6 | 108.7° | 107.1° |
| C4 | N2 | C2 | 119.6° | 127.5° |
| H5 | N2 | C2 | 120.2° | 116.1° |
| C5 | C4 | C6 | 110.6° | 109.8° |
| C5 | C4 | H6 | 108.2° | 106.3° |
| C4 | C5 | O3 | 117.8° | 116.0° |
| C4 | C5 | N3 | 119.2° | 127.8° |
| C6 | C4 | H6 | 108.5° | 105.8° |
| C4 | C6 | H7 | 109.5° | 109.5° |
| C4 | C6 | H8 | 109.5° | 109.4° |
| C4 | C6 | H9 | 109.5° | 109.5° |
| O3 | C5 | N3 | 123.0° | 116.2° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H7 | C6 | H9 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| C7 | N3 | C13 | 115.9° | 117.7° |
| N3 | C7 | C8 | 105.8° | 108.4° |
| N3 | C7 | C14 | 112.9° | 107.8° |
| N3 | C7 | H10 | 109.6° | 107.3° |
| C7 | N3 | C5 | 120.5° | 119.4° |
| N3 | C13 | H11 | 109.5° | 109.4° |
| N3 | C13 | H12 | 109.4° | 109.5° |
| N3 | C13 | H13 | 109.5° | 109.5° |
| C13 | N3 | C5 | 123.6° | 122.9° |
| C8 | C7 | C14 | 111.3° | 114.8° |
| C7 | C8 | S1 | 118.8° | 109.3° |
| C8 | C7 | H10 | 108.3° | 109.0° |
| C7 | C8 | H14 | 108.1° | 110.1° |
| C7 | C8 | S2 | 114.1° | 108.5° |
| C7 | C14 | O4 | 118.9° | 115.0° |
| C14 | C7 | H10 | 108.8° | 109.2° |
| C7 | C14 | N4 | 119.8° | 130.4° |
| C8 | S1 | C9 | 100.7° | 103.0° |
| S1 | C8 | H14 | 106.1° | 110.2° |
| S1 | C8 | S2 | 102.7° | 109.2° |
| S1 | C9 | C10 | 112.4° | 109.5° |
| S1 | C9 | C11 | 114.4° | 109.5° |
| S1 | C9 | H15 | 105.3° | 109.5° |
| C10 | C9 | C11 | 108.1° | 109.5° |
| C10 | C9 | H15 | 108.3° | 109.5° |
| C9 | C10 | H16 | 109.5° | 109.4° |
| C9 | C10 | H17 | 109.4° | 109.5° |
| C9 | C10 | H18 | 109.5° | 109.5° |
| C9 | C11 | C12 | 112.2° | 109.5° |
| C11 | C9 | H15 | 108.0° | 109.4° |
| C9 | C11 | H19 | 108.8° | 109.4° |
| C9 | C11 | H20 | 108.8° | 109.5° |
| C12 | C11 | H19 | 108.8° | 109.5° |
| C12 | C11 | H20 | 108.8° | 109.5° |
| C11 | C12 | H21 | 109.5° | 109.5° |
| C11 | C12 | H22 | 109.5° | 109.5° |
| C11 | C12 | H23 | 109.4° | 109.5° |
| O4 | C14 | N4 | 121.3° | 114.5° |
| H11 | C13 | H12 | 109.4° | 109.4° |
| H11 | C13 | H13 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H14 | C8 | S2 | 106.2° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H16 | C10 | H18 | 109.4° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.4° |
| H19 | C11 | H20 | 109.5° | 109.4° |
| H21 | C12 | H22 | 109.5° | 109.5° |
| H21 | C12 | H23 | 109.5° | 109.4° |
| H22 | C12 | H23 | 109.5° | 109.4° |
| C15 | N4 | C16 | 116.0° | 116.7° |
| N4 | C15 | H24 | 109.5° | 109.5° |
| N4 | C15 | H25 | 109.5° | 109.4° |
| N4 | C15 | H26 | 109.5° | 109.5° |
| C15 | N4 | C14 | 123.2° | 122.4° |
| N4 | C16 | C17 | 110.1° | 118.1° |
| N4 | C16 | C18 | 121.6° | 115.5° |
| N4 | C16 | C20 | 114.2° | 116.3° |
| C16 | N4 | C14 | 120.8° | 120.9° |
| H24 | C15 | H25 | 109.5° | 109.4° |
| H24 | C15 | H26 | 109.5° | 109.5° |
| H25 | C15 | H26 | 109.4° | 109.5° |
| C17 | C16 | C18 | 57.3° | 59.9° |
| C17 | C16 | C20 | 121.5° | 119.0° |
| C16 | C17 | C18 | 61.4° | 60.7° |
| C16 | C17 | C19 | 120.0° | 119.3° |
| C16 | C17 | H27 | 117.6° | 118.0° |
| C18 | C16 | C20 | 119.8° | 115.8° |
| C16 | C18 | C17 | 61.3° | 59.4° |
| C16 | C18 | H28 | 119.8° | 116.9° |
| C16 | C18 | H29 | 119.8° | 116.7° |
| C16 | C20 | O5 | 122.1° | 119.9° |
| C16 | C20 | O7 | 116.2° | 122.0° |
| C18 | C17 | C19 | 108.3° | 117.2° |
| C18 | C17 | H27 | 118.9° | 116.5° |
| C17 | C18 | H28 | 119.8° | 118.4° |
| C17 | C18 | H29 | 119.8° | 117.1° |
| C19 | C17 | H27 | 117.5° | 114.6° |
| C17 | C19 | H30 | 109.5° | 109.4° |
| C17 | C19 | H31 | 109.5° | 109.5° |
| C17 | C19 | H32 | 109.4° | 109.5° |
| H28 | C18 | H29 | 109.4° | 116.3° |
| H30 | C19 | H31 | 109.5° | 109.5° |
| H30 | C19 | H32 | 109.5° | 109.4° |
| H31 | C19 | H32 | 109.5° | 109.5° |
| O5 | C20 | O7 | 121.7° | 118.1° |
| C21 | N5 | H33 | 119.2° | 120.0° |
| N5 | C21 | C22 | 119.3° | 109.4° |
| N5 | C21 | C23 | 103.9° | 109.3° |
| N5 | C21 | H34 | 109.6° | 109.3° |
| C21 | N5 | C56 | 121.5° | 120.0° |
| H33 | N5 | C56 | 119.2° | 120.0° |
| C22 | C21 | C23 | 106.1° | 110.4° |
| C22 | C21 | H34 | 108.9° | 108.7° |
| C21 | C22 | O6 | 118.3° | 119.8° |
| C21 | C22 | N6 | 120.6° | 119.0° |
| C23 | C21 | H34 | 108.6° | 109.7° |
| C21 | C23 | O7 | 104.3° | 111.4° |
| C21 | C23 | H35 | 110.8° | 109.4° |
| C21 | C23 | H36 | 110.7° | 109.9° |
| O6 | C22 | N6 | 121.1° | 121.1° |
| O7 | C23 | H35 | 110.8° | 108.3° |
| O7 | C23 | H36 | 110.8° | 109.8° |
| C23 | O7 | C20 | 120.4° | 116.4° |
| H35 | C23 | H36 | 109.5° | 107.9° |
| C24 | N6 | H37 | 120.2° | 120.4° |
| N6 | C24 | C25 | 112.0° | 113.9° |
| N6 | C24 | C26 | 108.4° | 111.5° |
| N6 | C24 | H38 | 109.2° | 107.1° |
| C24 | N6 | C22 | 119.7° | 121.4° |
| H37 | N6 | C22 | 120.1° | 118.2° |
| C25 | C24 | C26 | 109.3° | 108.5° |
| C25 | C24 | H38 | 108.7° | 108.2° |
| C24 | C25 | O8 | 116.7° | 116.5° |
| C24 | C25 | N7 | 120.1° | 126.2° |
| C26 | C24 | H38 | 109.1° | 107.2° |
| C24 | C26 | H39 | 109.5° | 109.5° |
| C24 | C26 | H40 | 109.5° | 109.5° |
| C24 | C26 | H41 | 109.4° | 109.4° |
| O8 | C25 | N7 | 123.2° | 117.3° |
| H39 | C26 | H40 | 109.5° | 109.5° |
| H39 | C26 | H41 | 109.4° | 109.5° |
| H40 | C26 | H41 | 109.5° | 109.5° |
| C27 | N7 | C29 | 115.2° | 120.7° |
| N7 | C27 | C28 | 107.3° | 110.1° |
| N7 | C27 | C30 | 113.5° | 114.7° |
| N7 | C27 | H42 | 109.3° | 104.0° |
| C27 | N7 | C25 | 120.6° | 117.1° |
| N7 | C29 | H45 | 109.5° | 109.5° |
| N7 | C29 | H46 | 109.5° | 109.4° |
| N7 | C29 | H47 | 109.5° | 109.5° |
| C29 | N7 | C25 | 124.2° | 122.2° |
| C28 | C27 | C30 | 109.5° | 116.3° |
| C28 | C27 | H42 | 108.6° | 104.8° |
| C27 | C28 | S2 | 116.1° | 112.4° |
| C27 | C28 | H43 | 107.8° | 109.9° |
| C27 | C28 | H44 | 107.8° | 109.1° |
| C30 | C27 | H42 | 108.7° | 105.6° |
| C27 | C30 | O9 | 117.9° | 114.1° |
| C27 | C30 | N8 | 120.2° | 132.8° |
| S2 | C28 | H43 | 107.8° | 109.3° |
| S2 | C28 | H44 | 107.8° | 109.1° |
| C28 | S2 | C8 | 94.9° | 104.6° |
| H43 | C28 | H44 | 109.5° | 106.9° |
| H45 | C29 | H46 | 109.4° | 109.5° |
| H45 | C29 | H47 | 109.5° | 109.5° |
| H46 | C29 | H47 | 109.5° | 109.4° |
| O9 | C30 | N8 | 121.9° | 113.1° |
| C31 | N8 | C32 | 117.6° | 116.0° |
| N8 | C31 | H48 | 109.5° | 109.5° |
| N8 | C31 | H49 | 109.5° | 109.5° |
| N8 | C31 | H50 | 109.4° | 109.5° |
| C31 | N8 | C30 | 123.3° | 123.3° |
| N8 | C32 | C33 | 116.2° | 116.0° |
| N8 | C32 | C34 | 119.3° | 118.8° |
| N8 | C32 | C36 | 114.6° | 114.9° |
| C32 | N8 | C30 | 119.1° | 120.8° |
| H48 | C31 | H49 | 109.4° | 109.5° |
| H48 | C31 | H50 | 109.5° | 109.5° |
| H49 | C31 | H50 | 109.5° | 109.4° |
| C33 | C32 | C34 | 58.4° | 60.1° |
| C33 | C32 | C36 | 118.2° | 117.6° |
| C32 | C33 | C34 | 60.5° | 59.6° |
| C32 | C33 | C35 | 116.8° | 118.6° |
| C32 | C33 | H51 | 117.6° | 117.4° |
| C34 | C32 | C36 | 118.9° | 118.4° |
| C32 | C34 | C33 | 61.2° | 60.3° |
| C32 | C34 | H52 | 119.8° | 118.1° |
| C32 | C34 | H53 | 119.8° | 119.2° |
| C32 | C36 | O10 | 120.4° | 119.2° |
| C32 | C36 | O2 | 117.3° | 121.3° |
| C34 | C33 | C35 | 113.1° | 117.1° |
| C34 | C33 | H51 | 118.5° | 116.9° |
| C33 | C34 | H52 | 119.8° | 116.3° |
| C33 | C34 | H53 | 119.8° | 116.9° |
| C35 | C33 | H51 | 117.7° | 115.6° |
| C33 | C35 | H54 | 109.5° | 109.5° |
| C33 | C35 | H55 | 109.5° | 109.5° |
| C33 | C35 | H56 | 109.4° | 109.5° |
| H52 | C34 | H53 | 109.5° | 115.0° |
| H54 | C35 | H55 | 109.5° | 109.5° |
| H54 | C35 | H56 | 109.4° | 109.5° |
| H55 | C35 | H56 | 109.5° | 109.5° |
| O10 | C36 | O2 | 122.3° | 119.5° |
| C37 | N9 | C44 | 122.2° | 121.5° |
| N9 | C37 | C38 | 118.7° | 121.4° |
| N9 | C37 | C46 | 116.1° | 119.3° |
| N9 | C44 | C43 | 115.8° | 120.8° |
| N9 | C44 | C45 | 120.2° | 120.2° |
| C38 | C37 | C46 | 125.2° | 119.3° |
| C37 | C38 | C39 | 120.8° | 119.5° |
| C37 | C38 | O12 | 119.8° | 120.2° |
| C37 | C46 | O11 | 117.5° | 120.0° |
| C37 | C46 | N1 | 116.4° | 120.0° |
| C39 | C38 | O12 | 119.4° | 120.2° |
| C38 | C39 | C45 | 119.3° | 118.1° |
| C38 | C39 | H57 | 120.3° | 121.0° |
| C38 | O12 | H62 | 109.5° | 114.0° |
| C45 | C39 | H57 | 120.3° | 120.9° |
| C39 | C45 | C40 | 124.8° | 121.2° |
| C39 | C45 | C44 | 118.9° | 119.2° |
| C41 | C40 | C45 | 120.8° | 119.7° |
| C41 | C40 | H58 | 119.6° | 120.1° |
| C40 | C41 | C42 | 120.7° | 120.9° |
| C40 | C41 | H59 | 119.6° | 119.6° |
| C45 | C40 | H58 | 119.6° | 120.2° |
| C40 | C45 | C44 | 116.3° | 119.6° |
| C42 | C41 | H59 | 119.6° | 119.6° |
| C41 | C42 | C43 | 119.9° | 121.1° |
| C41 | C42 | H60 | 120.1° | 119.4° |
| C43 | C42 | H60 | 120.0° | 119.5° |
| C42 | C43 | C44 | 118.2° | 119.8° |
| C42 | C43 | H61 | 120.9° | 120.1° |
| C44 | C43 | H61 | 120.9° | 120.1° |
| C43 | C44 | C45 | 124.1° | 118.9° |
| O11 | C46 | N1 | 126.1° | 120.0° |
| C47 | N10 | C54 | 122.2° | 121.6° |
| N10 | C47 | C48 | 118.6° | 121.4° |
| N10 | C47 | C56 | 116.0° | 119.3° |
| N10 | C54 | C53 | 115.4° | 120.9° |
| N10 | C54 | C55 | 120.3° | 120.2° |
| C48 | C47 | C56 | 125.4° | 119.3° |
| C47 | C48 | C49 | 120.8° | 119.6° |
| C47 | C48 | O14 | 120.4° | 120.3° |
| C47 | C56 | O13 | 117.6° | 120.0° |
| C47 | C56 | N5 | 115.9° | 120.0° |
| C49 | C48 | O14 | 118.8° | 120.2° |
| C48 | C49 | C55 | 119.2° | 118.1° |
| C48 | C49 | H63 | 120.4° | 120.9° |
| C48 | O14 | H68 | 109.5° | 114.0° |
| C55 | C49 | H63 | 120.4° | 121.0° |
| C49 | C55 | C50 | 124.3° | 121.2° |
| C49 | C55 | C54 | 119.0° | 119.2° |
| C51 | C50 | C55 | 120.6° | 119.7° |
| C51 | C50 | H64 | 119.7° | 120.1° |
| C50 | C51 | C52 | 120.7° | 120.9° |
| C50 | C51 | H65 | 119.7° | 119.6° |
| C55 | C50 | H64 | 119.7° | 120.2° |
| C50 | C55 | C54 | 116.7° | 119.6° |
| C52 | C51 | H65 | 119.7° | 119.5° |
| C51 | C52 | C53 | 120.2° | 121.1° |
| C51 | C52 | H66 | 119.9° | 119.5° |
| C53 | C52 | H66 | 119.9° | 119.4° |
| C52 | C53 | C54 | 117.5° | 119.8° |
| C52 | C53 | H67 | 121.3° | 120.2° |
| C54 | C53 | H67 | 121.2° | 120.1° |
| C53 | C54 | C55 | 124.4° | 119.0° |
| O13 | C56 | N5 | 126.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C46 | 180.0° | 179.8° |
| N1 | C1 | C2 | C3 | 115.9° | 120.2° |
| N1 | C1 | C2 | H2 | 125.9° | 119.4° |
| N1 | C1 | C3 | H2 | 116.4° | 120.0° |
| N1 | C1 | C2 | O1 | 149.7° | 104.6° |
| N1 | C1 | C3 | O2 | 57.7° | 152.7° |
| N1 | C1 | C3 | H3 | 61.0° | 32.4° |
| N1 | C1 | C3 | H4 | 176.3° | 85.6° |
| C1 | N1 | C46 | C37 | 179.4° | 180.0° |
| C1 | N1 | C46 | O11 | 0.2° | 0.0° |
| N1 | C1 | C2 | N2 | 30.1° | 73.9° |
| H1 | N1 | C1 | C2 | 71.7° | 95.0° |
| H1 | N1 | C1 | C3 | 46.9° | 25.9° |
| H1 | N1 | C1 | H2 | 162.8° | 146.0° |
| H1 | N1 | C46 | C37 | 0.6° | 0.2° |
| H1 | N1 | C46 | O11 | 179.8° | 179.7° |
| C2 | C1 | C3 | H2 | 118.2° | 119.9° |
| C1 | C2 | O1 | N2 | 179.8° | 178.4° |
| C2 | C1 | C3 | O2 | 67.7° | 32.6° |
| C2 | C1 | C3 | H3 | 173.7° | 87.7° |
| C2 | C1 | C3 | H4 | 51.0° | 154.3° |
| C1 | C2 | N2 | C4 | 179.6° | 166.8° |
| C1 | C2 | N2 | H5 | 0.4° | 14.3° |
| C2 | C1 | N1 | C46 | 108.4° | 85.2° |
| C3 | C1 | C2 | O1 | 33.8° | 15.7° |
| C1 | C3 | O2 | H3 | 118.6° | 119.7° |
| C1 | C3 | O2 | H4 | 118.7° | 121.5° |
| C1 | C3 | H3 | H4 | 123.9° | 118.8° |
| C3 | C1 | C2 | N2 | 146.0° | 165.8° |
| C1 | C3 | O2 | C36 | 176.7° | 107.9° |
| C3 | C1 | N1 | C46 | 133.1° | 153.9° |
| H2 | C1 | C2 | O1 | 84.4° | 136.0° |
| H2 | C1 | C3 | O2 | 174.1° | 87.3° |
| H2 | C1 | C3 | H3 | 55.5° | 152.4° |
| H2 | C1 | C3 | H4 | 67.2° | 34.4° |
| H2 | C1 | C2 | N2 | 95.8° | 45.5° |
| H2 | C1 | N1 | C46 | 17.2° | 33.8° |
| O1 | C2 | N2 | C4 | 0.6° | 14.8° |
| O1 | C2 | N2 | H5 | 179.4° | 164.1° |
| O2 | C3 | H3 | H4 | 123.9° | 119.7° |
| C3 | O2 | C36 | C32 | 175.4° | 171.6° |
| C3 | O2 | C36 | O10 | 4.4° | 8.7° |
| H3 | C3 | O2 | C36 | 64.6° | 132.4° |
| H4 | C3 | O2 | C36 | 58.1° | 13.6° |
| C4 | N2 | H5 | C2 | 180.0° | 179.1° |
| N2 | C4 | C5 | C6 | 120.6° | 128.0° |
| N2 | C4 | C5 | H6 | 120.7° | 118.0° |
| N2 | C4 | C6 | H6 | 117.2° | 116.8° |
| N2 | C4 | C5 | O3 | 15.8° | 153.7° |
| N2 | C4 | C6 | H7 | 180.0° | 60.0° |
| N2 | C4 | C6 | H8 | 60.0° | 180.0° |
| N2 | C4 | C6 | H9 | 60.0° | 60.0° |
| N2 | C4 | C5 | N3 | 164.8° | 25.7° |
| H5 | N2 | C4 | C5 | 94.0° | 87.7° |
| H5 | N2 | C4 | C6 | 28.5° | 145.9° |
| H5 | N2 | C4 | H6 | 145.6° | 29.9° |
| C5 | C4 | C6 | H6 | 118.6° | 114.3° |
| C4 | C5 | O3 | N3 | 179.4° | 179.5° |
| C5 | C4 | C6 | H7 | 55.8° | 68.9° |
| C5 | C4 | C6 | H8 | 175.8° | 51.1° |
| C5 | C4 | C6 | H9 | 64.2° | 171.1° |
| C4 | C5 | N3 | C7 | 178.0° | 154.1° |
| C4 | C5 | N3 | C13 | 0.3° | 27.5° |
| C5 | C4 | N2 | C2 | 86.0° | 93.4° |
| C6 | C4 | C5 | O3 | 104.8° | 25.7° |
| C4 | C6 | H7 | H8 | 120.0° | 120.0° |
| C4 | C6 | H7 | H9 | 120.0° | 120.1° |
| C4 | C6 | H8 | H9 | 120.0° | 120.0° |
| C6 | C4 | N2 | C2 | 151.5° | 33.1° |
| C6 | C4 | C5 | N3 | 74.6° | 153.8° |
| H6 | C4 | C5 | O3 | 136.5° | 88.2° |
| H6 | C4 | C6 | H7 | 62.8° | 176.9° |
| H6 | C4 | C6 | H8 | 57.2° | 63.1° |
| H6 | C4 | C6 | H9 | 177.2° | 56.8° |
| H6 | C4 | N2 | C2 | 34.4° | 149.1° |
| H6 | C4 | C5 | N3 | 44.1° | 92.3° |
| O3 | C5 | N3 | C7 | 2.6° | 26.5° |
| O3 | C5 | N3 | C13 | 179.1° | 152.0° |
| H7 | C6 | H8 | H9 | 120.0° | 120.0° |
| C7 | N3 | C13 | C5 | 178.3° | 178.4° |
| N3 | C7 | C8 | C14 | 123.0° | 120.6° |
| N3 | C7 | C8 | H10 | 117.5° | 116.5° |
| N3 | C7 | C14 | H10 | 122.0° | 116.3° |
| N3 | C7 | C8 | S1 | 83.4° | 144.6° |
| N3 | C7 | C14 | O4 | 109.6° | 51.0° |
| C7 | N3 | C13 | H11 | 180.0° | 116.0° |
| C7 | N3 | C13 | H12 | 60.0° | 3.9° |
| C7 | N3 | C13 | H13 | 60.0° | 124.0° |
| N3 | C7 | C8 | H14 | 37.4° | 94.2° |
| N3 | C7 | C8 | S2 | 155.2° | 25.6° |
| N3 | C7 | C14 | N4 | 70.7° | 130.6° |
| C13 | N3 | C7 | C8 | 69.9° | 78.2° |
| C13 | N3 | C7 | C14 | 52.1° | 46.7° |
| C13 | N3 | C7 | H10 | 173.6° | 164.2° |
| N3 | C13 | H11 | H12 | 120.0° | 119.9° |
| N3 | C13 | H11 | H13 | 120.0° | 120.0° |
| N3 | C13 | H12 | H13 | 120.0° | 120.1° |
| C8 | C7 | C14 | H10 | 119.2° | 122.8° |
| C7 | C8 | S1 | H14 | 121.8° | 121.1° |
| C7 | C8 | S1 | S2 | 127.0° | 118.6° |
| C7 | C8 | S1 | C9 | 163.9° | 100.0° |
| C8 | C7 | C14 | O4 | 9.2° | 172.0° |
| C7 | C8 | H14 | S2 | 122.8° | 119.3° |
| C7 | C8 | S2 | C28 | 96.0° | 176.3° |
| C8 | C7 | N3 | C5 | 108.5° | 100.3° |
| C8 | C7 | C14 | N4 | 170.5° | 9.6° |
| C14 | C7 | C8 | S1 | 39.6° | 94.8° |
| C7 | C14 | O4 | N4 | 179.7° | 178.7° |
| C14 | C7 | C8 | H14 | 160.4° | 26.4° |
| C7 | C14 | N4 | C15 | 0.1° | 39.5° |
| C7 | C14 | N4 | C16 | 179.8° | 141.5° |
| C14 | C7 | N3 | C5 | 129.5° | 134.8° |
| C14 | C7 | C8 | S2 | 81.8° | 146.3° |
| C8 | S1 | C9 | C10 | 165.4° | 86.9° |
| C8 | S1 | C9 | C11 | 70.8° | 153.0° |
| S1 | C8 | C7 | H10 | 159.1° | 28.0° |
| S1 | C8 | H14 | S2 | 108.8° | 120.1° |
| C8 | S1 | C9 | H15 | 47.7° | 33.1° |
| S1 | C8 | S2 | C28 | 134.1° | 57.3° |
| S1 | C9 | C10 | C11 | 127.2° | 120.0° |
| S1 | C9 | C10 | H15 | 116.0° | 120.1° |
| S1 | C9 | C11 | H15 | 117.0° | 120.0° |
| S1 | C9 | C11 | C12 | 168.2° | 65.0° |
| C9 | S1 | C8 | H14 | 42.1° | 138.9° |
| S1 | C9 | C10 | H16 | 180.0° | 67.8° |
| S1 | C9 | C10 | H17 | 60.0° | 172.2° |
| S1 | C9 | C10 | H18 | 60.0° | 52.3° |
| S1 | C9 | C11 | H19 | 47.8° | 55.1° |
| S1 | C9 | C11 | H20 | 71.4° | 175.0° |
| C9 | S1 | C8 | S2 | 69.2° | 18.6° |
| C10 | C9 | C11 | H15 | 116.9° | 120.0° |
| C10 | C9 | C11 | C12 | 65.7° | 175.0° |
| C9 | C10 | H16 | H17 | 120.0° | 120.0° |
| C9 | C10 | H16 | H18 | 120.0° | 120.0° |
| C9 | C10 | H17 | H18 | 120.0° | 120.0° |
| C10 | C9 | C11 | H19 | 173.9° | 65.0° |
| C10 | C9 | C11 | H20 | 54.7° | 55.0° |
| C9 | C11 | C12 | H19 | 120.4° | 120.0° |
| C9 | C11 | C12 | H20 | 120.4° | 120.0° |
| C11 | C9 | C10 | H16 | 52.8° | 172.2° |
| C11 | C9 | C10 | H17 | 67.3° | 52.2° |
| C11 | C9 | C10 | H18 | 172.7° | 67.7° |
| C9 | C11 | H19 | H20 | 118.7° | 120.0° |
| C9 | C11 | C12 | H21 | 180.0° | 180.0° |
| C9 | C11 | C12 | H22 | 60.0° | 60.0° |
| C9 | C11 | C12 | H23 | 60.0° | 60.0° |
| C12 | C11 | C9 | H15 | 51.3° | 55.0° |
| C12 | C11 | H19 | H20 | 118.7° | 120.0° |
| C11 | C12 | H21 | H22 | 120.0° | 120.0° |
| C11 | C12 | H21 | H23 | 120.0° | 120.0° |
| C11 | C12 | H22 | H23 | 120.0° | 120.0° |
| O4 | C14 | C7 | H10 | 128.4° | 65.3° |
| O4 | C14 | N4 | C15 | 179.6° | 138.9° |
| O4 | C14 | N4 | C16 | 0.4° | 40.1° |
| H10 | C7 | C8 | H14 | 80.1° | 149.2° |
| H10 | C7 | N3 | C5 | 8.0° | 17.3° |
| H10 | C7 | C8 | S2 | 37.7° | 90.9° |
| H10 | C7 | C14 | N4 | 51.3° | 113.2° |
| H11 | C13 | H12 | H13 | 120.0° | 120.0° |
| H11 | C13 | N3 | C5 | 1.7° | 65.5° |
| H12 | C13 | N3 | C5 | 121.6° | 174.6° |
| H13 | C13 | N3 | C5 | 118.3° | 54.5° |
| H14 | C8 | S2 | C28 | 22.9° | 63.5° |
| H15 | C9 | C10 | H16 | 64.0° | 52.3° |
| H15 | C9 | C10 | H17 | 176.0° | 67.7° |
| H15 | C9 | C10 | H18 | 55.9° | 172.3° |
| H15 | C9 | C11 | H19 | 69.1° | 175.0° |
| H15 | C9 | C11 | H20 | 171.7° | 65.0° |
| H16 | C10 | H17 | H18 | 120.0° | 120.1° |
| H19 | C11 | C12 | H21 | 59.6° | 60.0° |
| H19 | C11 | C12 | H22 | 179.6° | NaN° |
| H19 | C11 | C12 | H23 | 60.4° | 60.0° |
| H20 | C11 | C12 | H21 | 59.6° | 60.0° |
| H20 | C11 | C12 | H22 | 60.4° | 60.0° |
| H20 | C11 | C12 | H23 | 179.6° | 180.0° |
| H21 | C12 | H22 | H23 | 120.0° | 119.9° |
| C15 | N4 | C16 | C14 | 180.0° | 179.0° |
| N4 | C15 | H24 | H25 | 120.0° | 119.9° |
| N4 | C15 | H24 | H26 | 120.0° | 120.1° |
| N4 | C15 | H25 | H26 | 120.0° | 120.1° |
| C15 | N4 | C16 | C17 | 68.5° | 55.5° |
| C15 | N4 | C16 | C18 | 131.6° | 123.4° |
| C15 | N4 | C16 | C20 | 72.2° | 95.9° |
| C16 | N4 | C15 | H24 | 180.0° | 179.1° |
| C16 | N4 | C15 | H25 | 60.0° | 61.0° |
| C16 | N4 | C15 | H26 | 60.0° | 59.1° |
| N4 | C16 | C17 | C18 | 115.3° | 104.8° |
| N4 | C16 | C17 | C20 | 137.3° | 150.5° |
| N4 | C16 | C18 | C20 | 154.9° | 140.9° |
| N4 | C16 | C17 | C19 | 149.1° | 148.6° |
| N4 | C16 | C17 | H27 | 5.7° | 1.6° |
| N4 | C16 | C18 | H28 | 155.4° | 142.3° |
| N4 | C16 | C18 | H29 | 15.1° | 1.9° |
| N4 | C16 | C20 | O5 | 131.5° | 82.1° |
| N4 | C16 | C20 | O7 | 47.9° | 97.8° |
| H24 | C15 | H25 | H26 | 120.0° | 120.0° |
| H24 | C15 | N4 | C14 | 0.0° | 0.1° |
| H25 | C15 | N4 | C14 | 120.0° | 120.0° |
| H26 | C15 | N4 | C14 | 120.0° | 119.9° |
| C17 | C16 | C18 | C20 | 110.3° | 110.0° |
| C16 | C17 | C18 | C19 | 114.9° | 110.1° |
| C16 | C17 | C18 | H27 | 107.5° | 108.7° |
| C16 | C17 | C19 | H27 | 154.8° | 148.1° |
| C17 | C16 | C18 | H28 | 109.9° | 108.7° |
| C17 | C16 | C18 | H29 | 109.8° | 107.2° |
| C16 | C17 | C19 | H30 | 180.0° | 60.0° |
| C16 | C17 | C19 | H31 | 60.0° | 180.0° |
| C16 | C17 | C19 | H32 | 60.0° | 60.0° |
| C17 | C16 | C20 | O5 | 4.3° | 126.9° |
| C17 | C16 | N4 | C14 | 111.5° | 123.6° |
| C17 | C16 | C20 | O7 | 176.4° | 53.3° |
| C16 | C18 | H28 | H29 | 144.0° | 144.3° |
| C18 | C16 | C20 | O5 | 71.9° | 58.5° |
| C18 | C16 | N4 | C14 | 48.3° | 55.6° |
| C18 | C16 | C20 | O7 | 108.8° | 121.6° |
| C20 | C16 | C17 | C19 | 11.8° | 1.9° |
| C20 | C16 | C17 | H27 | 143.0° | 149.0° |
| C20 | C16 | C18 | H28 | 0.5° | 1.3° |
| C20 | C16 | C18 | H29 | 139.8° | 142.8° |
| C16 | C20 | O5 | O7 | 179.3° | 179.9° |
| C16 | C20 | O7 | C23 | 160.3° | 155.5° |
| C20 | C16 | N4 | C14 | 107.8° | 85.1° |
| C18 | C17 | C19 | H27 | 138.3° | 141.9° |
| C17 | C18 | H28 | H29 | 144.0° | 147.7° |
| C18 | C17 | C19 | H30 | 113.0° | 10.0° |
| C18 | C17 | C19 | H31 | 126.9° | 110.0° |
| C18 | C17 | C19 | H32 | 7.0° | 129.9° |
| C19 | C17 | C18 | H28 | 5.0° | 4.0° |
| C19 | C17 | C18 | H29 | 135.3° | 143.5° |
| C17 | C19 | H30 | H31 | 120.0° | 120.0° |
| C17 | C19 | H30 | H32 | 120.0° | 120.0° |
| C17 | C19 | H31 | H32 | 120.0° | 120.0° |
| H27 | C17 | C18 | H28 | 142.6° | 145.2° |
| H27 | C17 | C18 | H29 | 2.3° | 2.3° |
| H27 | C17 | C19 | H30 | 25.2° | 151.9° |
| H27 | C17 | C19 | H31 | 94.8° | 31.9° |
| H27 | C17 | C19 | H32 | 145.2° | 88.1° |
| H30 | C19 | H31 | H32 | 120.0° | 120.0° |
| O5 | C20 | O7 | C23 | 20.4° | 24.6° |
| C21 | N5 | H33 | C56 | 180.0° | 180.0° |
| N5 | C21 | C22 | C23 | 116.6° | 120.3° |
| N5 | C21 | C22 | H34 | 126.7° | 119.3° |
| N5 | C21 | C23 | H34 | 116.5° | 119.8° |
| N5 | C21 | C22 | O6 | 160.4° | 42.3° |
| N5 | C21 | C23 | O7 | 62.9° | 119.8° |
| N5 | C21 | C23 | H35 | 56.3° | 0.0° |
| N5 | C21 | C23 | H36 | 178.0° | 118.2° |
| C21 | N5 | C56 | C47 | 179.1° | 180.0° |
| C21 | N5 | C56 | O13 | 0.3° | 0.0° |
| N5 | C21 | C22 | N6 | 20.1° | 134.4° |
| H33 | N5 | C21 | C22 | 75.8° | 95.0° |
| H33 | N5 | C21 | C23 | 42.0° | 26.1° |
| H33 | N5 | C21 | H34 | 157.9° | 146.1° |
| H33 | N5 | C56 | C47 | 0.9° | 0.0° |
| H33 | N5 | C56 | O13 | 179.7° | 180.0° |
| C22 | C21 | C23 | H34 | 116.9° | 119.7° |
| C21 | C22 | O6 | N6 | 179.6° | 176.6° |
| C22 | C21 | C23 | O7 | 63.7° | 0.6° |
| C22 | C21 | C23 | H35 | 177.1° | 120.4° |
| C22 | C21 | C23 | H36 | 55.4° | 121.3° |
| C21 | C22 | N6 | C24 | 179.8° | 171.7° |
| C21 | C22 | N6 | H37 | 0.1° | 12.0° |
| C22 | C21 | N5 | C56 | 104.2° | 85.0° |
| C23 | C21 | C22 | O6 | 43.7° | 78.1° |
| C21 | C23 | O7 | H35 | 119.2° | 120.4° |
| C21 | C23 | O7 | H36 | 119.1° | 122.0° |
| C21 | C23 | H35 | H36 | 122.4° | 119.5° |
| C21 | C23 | O7 | C20 | 107.9° | 136.3° |
| C23 | C21 | C22 | N6 | 136.7° | 105.2° |
| C23 | C21 | N5 | C56 | 138.0° | 154.0° |
| H34 | C21 | C22 | O6 | 72.9° | 161.6° |
| H34 | C21 | C23 | O7 | 179.4° | 120.4° |
| H34 | C21 | C23 | H35 | 60.2° | 119.9° |
| H34 | C21 | C23 | H36 | 61.4° | 1.6° |
| H34 | C21 | C22 | N6 | 106.7° | 15.1° |
| H34 | C21 | N5 | C56 | 22.2° | 33.9° |
| O6 | C22 | N6 | C24 | 0.6° | 11.7° |
| O6 | C22 | N6 | H37 | 179.4° | 164.6° |
| O7 | C23 | H35 | H36 | 122.4° | 118.8° |
| H35 | C23 | O7 | C20 | 11.3° | 103.3° |
| H36 | C23 | O7 | C20 | 132.9° | 14.3° |
| C24 | N6 | H37 | C22 | 180.0° | 176.3° |
| N6 | C24 | C25 | C26 | 120.2° | 124.9° |
| N6 | C24 | C25 | H38 | 120.7° | 119.0° |
| N6 | C24 | C26 | H38 | 118.8° | 117.0° |
| N6 | C24 | C25 | O8 | 15.8° | 124.1° |
| N6 | C24 | C26 | H39 | 180.0° | 53.1° |
| N6 | C24 | C26 | H40 | 60.0° | 173.1° |
| N6 | C24 | C26 | H41 | 60.0° | 66.9° |
| N6 | C24 | C25 | N7 | 165.2° | 55.2° |
| H37 | N6 | C24 | C25 | 82.0° | 10.3° |
| H37 | N6 | C24 | C26 | 38.8° | 133.6° |
| H37 | N6 | C24 | H38 | 157.5° | 109.4° |
| C25 | C24 | C26 | H38 | 118.8° | 116.7° |
| C24 | C25 | O8 | N7 | 179.0° | 179.4° |
| C25 | C24 | C26 | H39 | 57.6° | 73.2° |
| C25 | C24 | C26 | H40 | 177.6° | 46.9° |
| C25 | C24 | C26 | H41 | 62.4° | 166.8° |
| C24 | C25 | N7 | C27 | 178.4° | 152.5° |
| C24 | C25 | N7 | C29 | 0.4° | 28.8° |
| C25 | C24 | N6 | C22 | 98.0° | 173.5° |
| C26 | C24 | C25 | O8 | 104.5° | 111.0° |
| C24 | C26 | H39 | H40 | 120.0° | 120.0° |
| C24 | C26 | H39 | H41 | 120.0° | 120.0° |
| C24 | C26 | H40 | H41 | 120.0° | 120.0° |
| C26 | C24 | N6 | C22 | 141.2° | 50.2° |
| C26 | C24 | C25 | N7 | 74.5° | 69.6° |
| H38 | C24 | C25 | O8 | 136.5° | 5.1° |
| H38 | C24 | C26 | H39 | 61.2° | 170.1° |
| H38 | C24 | C26 | H40 | 58.8° | 69.9° |
| H38 | C24 | C26 | H41 | 178.8° | 50.1° |
| H38 | C24 | N6 | C22 | 22.5° | 66.8° |
| H38 | C24 | C25 | N7 | 44.5° | 174.3° |
| O8 | C25 | N7 | C27 | 2.7° | 28.2° |
| O8 | C25 | N7 | C29 | 178.6° | 150.6° |
| H39 | C26 | H40 | H41 | 120.0° | 120.0° |
| C27 | N7 | C29 | C25 | 178.8° | 178.7° |
| N7 | C27 | C28 | C30 | 123.5° | 132.6° |
| N7 | C27 | C28 | H42 | 118.0° | 111.2° |
| N7 | C27 | C30 | H42 | 121.8° | 113.8° |
| N7 | C27 | C28 | S2 | 62.4° | 64.9° |
| N7 | C27 | C28 | H43 | 58.5° | 173.1° |
| N7 | C27 | C28 | H44 | 176.6° | 56.3° |
| C27 | N7 | C29 | H45 | 180.0° | 178.6° |
| C27 | N7 | C29 | H46 | 60.0° | 58.6° |
| C27 | N7 | C29 | H47 | 60.0° | 61.4° |
| N7 | C27 | C30 | O9 | 98.1° | 111.7° |
| N7 | C27 | C30 | N8 | 82.1° | 71.2° |
| C29 | N7 | C27 | C28 | 67.1° | 85.3° |
| C29 | N7 | C27 | C30 | 53.9° | 48.2° |
| C29 | N7 | C27 | H42 | 175.4° | 162.9° |
| N7 | C29 | H45 | H46 | 120.0° | 120.0° |
| N7 | C29 | H45 | H47 | 120.0° | 120.1° |
| N7 | C29 | H46 | H47 | 120.0° | 120.0° |
| C28 | C27 | C30 | H42 | 118.4° | 115.7° |
| C27 | C28 | S2 | H43 | 120.9° | 122.3° |
| C27 | C28 | S2 | H44 | 121.0° | 121.1° |
| C27 | C28 | H43 | H44 | 117.0° | 118.2° |
| C28 | C27 | C30 | O9 | 21.6° | 117.8° |
| C27 | C28 | S2 | C8 | 81.5° | 110.3° |
| C28 | C27 | N7 | C25 | 111.7° | 95.9° |
| C28 | C27 | C30 | N8 | 158.2° | 59.3° |
| C30 | C27 | C28 | S2 | 174.1° | 67.7° |
| C30 | C27 | C28 | H43 | 65.0° | 54.2° |
| C30 | C27 | C28 | H44 | 53.1° | 171.1° |
| C27 | C30 | O9 | N8 | 179.8° | 177.7° |
| C27 | C30 | N8 | C31 | 0.0° | 54.5° |
| C27 | C30 | N8 | C32 | 179.4° | 127.3° |
| C30 | C27 | N7 | C25 | 127.3° | 130.6° |
| H42 | C27 | C28 | S2 | 55.5° | 176.2° |
| H42 | C27 | C28 | H43 | 176.5° | 61.9° |
| H42 | C27 | C28 | H44 | 65.4° | 55.0° |
| H42 | C27 | C30 | O9 | 140.1° | 2.1° |
| H42 | C27 | N7 | C25 | 5.8° | 15.9° |
| H42 | C27 | C30 | N8 | 39.7° | 175.0° |
| S2 | C28 | H43 | H44 | 117.0° | 118.0° |
| H43 | C28 | S2 | C8 | 157.5° | 127.4° |
| H44 | C28 | S2 | C8 | 39.4° | 10.8° |
| H45 | C29 | H46 | H47 | 120.0° | 120.0° |
| H45 | C29 | N7 | C25 | 1.2° | 0.1° |
| H46 | C29 | N7 | C25 | 121.2° | 120.1° |
| H47 | C29 | N7 | C25 | 118.8° | 119.9° |
| O9 | C30 | N8 | C31 | 179.9° | 122.6° |
| O9 | C30 | N8 | C32 | 0.4° | 55.6° |
| C31 | N8 | C32 | C30 | 179.5° | 178.4° |
| N8 | C31 | H48 | H49 | 120.0° | 120.0° |
| N8 | C31 | H48 | H50 | 120.0° | 120.0° |
| N8 | C31 | H49 | H50 | 120.0° | 119.9° |
| C31 | N8 | C32 | C33 | 52.0° | 89.4° |
| C31 | N8 | C32 | C34 | 118.7° | 158.0° |
| C31 | N8 | C32 | C36 | 91.4° | 53.3° |
| C32 | N8 | C31 | H48 | 180.0° | 178.3° |
| C32 | N8 | C31 | H49 | 60.0° | 61.7° |
| C32 | N8 | C31 | H50 | 60.0° | 58.2° |
| N8 | C32 | C33 | C34 | 109.7° | 109.7° |
| N8 | C32 | C33 | C36 | 142.0° | 141.7° |
| N8 | C32 | C34 | C36 | 148.6° | 147.6° |
| N8 | C32 | C33 | C35 | 147.6° | 143.9° |
| N8 | C32 | C33 | H51 | 0.9° | 3.1° |
| N8 | C32 | C34 | H52 | 145.8° | 148.9° |
| N8 | C32 | C34 | H53 | 5.4° | 0.9° |
| N8 | C32 | C36 | O10 | 128.7° | 102.9° |
| N8 | C32 | C36 | O2 | 51.5° | 76.8° |
| H48 | C31 | H49 | H50 | 120.0° | 120.0° |
| H48 | C31 | N8 | C30 | 0.5° | 0.0° |
| H49 | C31 | N8 | C30 | 119.5° | 120.0° |
| H50 | C31 | N8 | C30 | 120.5° | 120.1° |
| C33 | C32 | C34 | C36 | 107.0° | 107.2° |
| C32 | C33 | C34 | C35 | 108.8° | 108.9° |
| C32 | C33 | C34 | H51 | 107.4° | 107.5° |
| C32 | C33 | C35 | H51 | 148.5° | 147.6° |
| C33 | C32 | C34 | H52 | 109.8° | 105.9° |
| C33 | C32 | C34 | H53 | 109.8° | 106.1° |
| C32 | C33 | C35 | H54 | 180.0° | 60.0° |
| C32 | C33 | C35 | H55 | 60.0° | 180.0° |
| C32 | C33 | C35 | H56 | 60.0° | 60.0° |
| C33 | C32 | C36 | O10 | 88.7° | 115.0° |
| C33 | C32 | C36 | O2 | 91.1° | 65.3° |
| C33 | C32 | N8 | C30 | 128.5° | 89.0° |
| C32 | C34 | H52 | H53 | 144.1° | 149.4° |
| C34 | C32 | C36 | O10 | 21.3° | 45.9° |
| C34 | C32 | C36 | O2 | 158.5° | 134.4° |
| C34 | C32 | N8 | C30 | 61.8° | 20.3° |
| C36 | C32 | C33 | C35 | 5.6° | 2.3° |
| C36 | C32 | C33 | H51 | 142.9° | 144.7° |
| C36 | C32 | C34 | H52 | 2.8° | 1.4° |
| C36 | C32 | C34 | H53 | 143.2° | 146.7° |
| C32 | C36 | O10 | O2 | 179.8° | 179.7° |
| C36 | C32 | N8 | C30 | 88.1° | 128.3° |
| C34 | C33 | C35 | H51 | 144.1° | 144.0° |
| C33 | C34 | H52 | H53 | 144.1° | 141.9° |
| C34 | C33 | C35 | H54 | 112.6° | 8.3° |
| C34 | C33 | C35 | H55 | 127.4° | 111.7° |
| C34 | C33 | C35 | H56 | 7.4° | 128.3° |
| C35 | C33 | C34 | H52 | 1.0° | 0.0° |
| C35 | C33 | C34 | H53 | 141.4° | 141.2° |
| C33 | C35 | H54 | H55 | 120.0° | 120.0° |
| C33 | C35 | H54 | H56 | 120.0° | 120.0° |
| C33 | C35 | H55 | H56 | 120.0° | 120.0° |
| H51 | C33 | C34 | H52 | 142.8° | 143.6° |
| H51 | C33 | C34 | H53 | 2.4° | 2.4° |
| H51 | C33 | C35 | H54 | 31.5° | 152.4° |
| H51 | C33 | C35 | H55 | 88.5° | 32.4° |
| H51 | C33 | C35 | H56 | 151.5° | 87.6° |
| H54 | C35 | H55 | H56 | 120.0° | 120.0° |
| N9 | C37 | C38 | C46 | 179.3° | 179.9° |
| N9 | C37 | C38 | C39 | 0.2° | 0.0° |
| N9 | C37 | C38 | O12 | 179.8° | 179.9° |
| C37 | N9 | C44 | C43 | 179.7° | 180.0° |
| C37 | N9 | C44 | C45 | 0.2° | 0.1° |
| N9 | C37 | C46 | O11 | 179.3° | 180.0° |
| N9 | C37 | C46 | N1 | 0.3° | 0.1° |
| C44 | N9 | C37 | C38 | 0.3° | 0.0° |
| C44 | N9 | C37 | C46 | 179.1° | 180.0° |
| N9 | C44 | C45 | C39 | 0.2° | 0.0° |
| N9 | C44 | C45 | C40 | 180.0° | 180.0° |
| N9 | C44 | C43 | C42 | 179.8° | 180.0° |
| N9 | C44 | C43 | C45 | 179.4° | 179.9° |
| N9 | C44 | C43 | H61 | 0.2° | 0.0° |
| C37 | C38 | C39 | O12 | 179.5° | 179.9° |
| C37 | C38 | C39 | C45 | 0.2° | 0.0° |
| C37 | C38 | C39 | H57 | 179.8° | 180.0° |
| C38 | C37 | C46 | O11 | 1.3° | 0.0° |
| C37 | C38 | O12 | H62 | 0.2° | 90.0° |
| C38 | C37 | C46 | N1 | 179.0° | 180.0° |
| C46 | C37 | C38 | C39 | 179.1° | 179.9° |
| C46 | C37 | C38 | O12 | 0.5° | 0.0° |
| C37 | C46 | O11 | N1 | 179.6° | 180.0° |
| C38 | C39 | C45 | H57 | 180.0° | 180.0° |
| C38 | C39 | C45 | C40 | 180.0° | 180.0° |
| C38 | C39 | C45 | C44 | 0.2° | 0.0° |
| C39 | C38 | O12 | H62 | 179.7° | 90.0° |
| O12 | C38 | C39 | C45 | 179.7° | 179.9° |
| O12 | C38 | C39 | H57 | 0.3° | 0.0° |
| C39 | C45 | C40 | C41 | 179.8° | 180.0° |
| C39 | C45 | C40 | C44 | 179.8° | 180.0° |
| C39 | C45 | C40 | H58 | 0.2° | 0.0° |
| C39 | C45 | C44 | C43 | 179.6° | 180.0° |
| H57 | C39 | C45 | C40 | 0.0° | 0.0° |
| H57 | C39 | C45 | C44 | 179.8° | 180.0° |
| C41 | C40 | C45 | H58 | 180.0° | 180.0° |
| C40 | C41 | C42 | H59 | 180.0° | 180.0° |
| C40 | C41 | C42 | C43 | 0.1° | 0.0° |
| C40 | C41 | C42 | H60 | 179.9° | 180.0° |
| C41 | C40 | C45 | C44 | 0.4° | 0.1° |
| C45 | C40 | C41 | C42 | 0.1° | 0.0° |
| C45 | C40 | C41 | H59 | 179.9° | 180.0° |
| C40 | C45 | C44 | C43 | 0.6° | 0.1° |
| H58 | C40 | C41 | C42 | 179.9° | 180.0° |
| H58 | C40 | C41 | H59 | 0.1° | 0.0° |
| H58 | C40 | C45 | C44 | 179.6° | 180.0° |
| C41 | C42 | C43 | H60 | 180.0° | 179.9° |
| C41 | C42 | C43 | C44 | 0.1° | 0.0° |
| C41 | C42 | C43 | H61 | 179.9° | 180.0° |
| H59 | C41 | C42 | C43 | 179.9° | 180.0° |
| H59 | C41 | C42 | H60 | 0.1° | 0.1° |
| C42 | C43 | C44 | H61 | 180.0° | 180.0° |
| C42 | C43 | C44 | C45 | 0.4° | 0.0° |
| H60 | C42 | C43 | C44 | 179.9° | 180.0° |
| H60 | C42 | C43 | H61 | 0.1° | 0.0° |
| H61 | C43 | C44 | C45 | 179.6° | 180.0° |
| N10 | C47 | C48 | C56 | 179.9° | 180.0° |
| N10 | C47 | C48 | C49 | 0.1° | 0.1° |
| N10 | C47 | C48 | O14 | 179.2° | 180.0° |
| C47 | N10 | C54 | C53 | 179.4° | 180.0° |
| C47 | N10 | C54 | C55 | 0.1° | 0.0° |
| N10 | C47 | C56 | O13 | 179.1° | 180.0° |
| N10 | C47 | C56 | N5 | 0.4° | 0.0° |
| C54 | N10 | C47 | C48 | 0.1° | 0.0° |
| C54 | N10 | C47 | C56 | 180.0° | 180.0° |
| N10 | C54 | C55 | C49 | 0.2° | 0.0° |
| N10 | C54 | C55 | C50 | 180.0° | 179.9° |
| N10 | C54 | C53 | C52 | 179.9° | 180.0° |
| N10 | C54 | C53 | C55 | 179.3° | 180.0° |
| N10 | C54 | C53 | H67 | 0.1° | 0.0° |
| C47 | C48 | C49 | O14 | 179.3° | 180.0° |
| C47 | C48 | C49 | C55 | 0.0° | 0.1° |
| C47 | C48 | C49 | H63 | 180.0° | 179.9° |
| C48 | C47 | C56 | O13 | 1.0° | 0.0° |
| C47 | C48 | O14 | H68 | 1.1° | 90.0° |
| C48 | C47 | C56 | N5 | 179.6° | 180.0° |
| C56 | C47 | C48 | C49 | 180.0° | 180.0° |
| C56 | C47 | C48 | O14 | 0.7° | 0.0° |
| C47 | C56 | O13 | N5 | 179.3° | 180.0° |
| C48 | C49 | C55 | H63 | 180.0° | 179.9° |
| C48 | C49 | C55 | C50 | 179.9° | 179.9° |
| C48 | C49 | C55 | C54 | 0.1° | 0.0° |
| C49 | C48 | O14 | H68 | 179.6° | 90.0° |
| O14 | C48 | C49 | C55 | 179.3° | 180.0° |
| O14 | C48 | C49 | H63 | 0.7° | 0.1° |
| C49 | C55 | C50 | C51 | 179.7° | 180.0° |
| C49 | C55 | C50 | C54 | 179.8° | 180.0° |
| C49 | C55 | C50 | H64 | 0.3° | 0.0° |
| C49 | C55 | C54 | C53 | 179.4° | 180.0° |
| H63 | C49 | C55 | C50 | 0.0° | 0.1° |
| H63 | C49 | C55 | C54 | 179.9° | 179.9° |
| C51 | C50 | C55 | H64 | 180.0° | 179.9° |
| C50 | C51 | C52 | H65 | 180.0° | 180.0° |
| C50 | C51 | C52 | C53 | 0.1° | 0.0° |
| C50 | C51 | C52 | H66 | 179.9° | 179.9° |
| C51 | C50 | C55 | C54 | 0.4° | 0.0° |
| C55 | C50 | C51 | C52 | 0.1° | 0.0° |
| C55 | C50 | C51 | H65 | 179.9° | 180.0° |
| C50 | C55 | C54 | C53 | 0.8° | 0.0° |
| H64 | C50 | C51 | C52 | 179.9° | 180.0° |
| H64 | C50 | C51 | H65 | 0.1° | 0.0° |
| H64 | C50 | C55 | C54 | 179.5° | 180.0° |
| C51 | C52 | C53 | H66 | 180.0° | 179.9° |
| C51 | C52 | C53 | C54 | 0.2° | 0.0° |
| C51 | C52 | C53 | H67 | 179.8° | 180.0° |
| H65 | C51 | C52 | C53 | 179.9° | 180.0° |
| H65 | C51 | C52 | H66 | 0.1° | 0.1° |
| C52 | C53 | C54 | H67 | 180.0° | 180.0° |
| C52 | C53 | C54 | C55 | 0.6° | 0.0° |
| H66 | C52 | C53 | C54 | 179.8° | 179.9° |
| H66 | C52 | C53 | H67 | 0.2° | 0.1° |
| H67 | C53 | C54 | C55 | 179.4° | 180.0° |
