PRD_000810
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | C1 | sing | 1.51Å | 1.55Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C1 | O1 | doub | 1.21Å | 1.20Å | |
| C4 | C5 | doub | 1.32Å | 1.30Å | Aromatic |
| C4 | S1 | sing | 1.75Å | 1.58Å | Aromatic |
| C5 | C6 | sing | 1.45Å | 1.33Å | Aromatic |
| S1 | C7 | sing | 1.76Å | 1.54Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.36Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.35Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | C12 | sing | 1.47Å | 1.48Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | C14 | sing | 1.53Å | 1.50Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | O2 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | sing | 1.51Å | 1.49Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | O3 | doub | 1.21Å | 1.23Å | |
| C15 | O4 | sing | 1.34Å | 1.22Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å | |
| N2 | C16 | sing | 1.47Å | 1.48Å | |
| N2 | C20 | sing | 1.47Å | 1.46Å | |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| C16 | C18 | sing | 1.54Å | 1.50Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | O5 | doub | 1.21Å | 1.21Å | |
| C18 | C19 | sing | 1.55Å | 1.47Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.55Å | 1.47Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| N3 | C21 | sing | 1.47Å | 1.46Å | |
| N3 | C25 | sing | 1.47Å | 1.47Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C21 | C23 | sing | 1.54Å | 1.54Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | O6 | doub | 1.21Å | 1.23Å | |
| C23 | C24 | sing | 1.55Å | 1.48Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.55Å | 1.49Å | |
| C24 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| C25 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| N4 | C26 | sing | 1.46Å | 1.47Å | |
| N4 | H29 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.53Å | |
| C26 | C28 | sing | 1.53Å | 1.53Å | |
| C26 | H30 | sing | 1.09Å | 1.10Å | |
| C27 | O7 | doub | 1.21Å | 1.23Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | H31 | sing | 1.09Å | 1.10Å | |
| C28 | H32 | sing | 1.09Å | 1.10Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C29 | C31 | sing | 1.53Å | 1.53Å | |
| C29 | H33 | sing | 1.09Å | 1.10Å | |
| C30 | H34 | sing | 1.09Å | 1.10Å | |
| C30 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C31 | H37 | sing | 1.09Å | 1.10Å | |
| C31 | H38 | sing | 1.09Å | 1.10Å | |
| C31 | H39 | sing | 1.09Å | 1.10Å | |
| N5 | C32 | sing | 1.47Å | 1.47Å | |
| N5 | H40 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.51Å | 1.53Å | |
| C32 | C34 | sing | 1.53Å | 1.54Å | |
| C32 | H41 | sing | 1.09Å | 1.10Å | |
| C33 | O8 | doub | 1.21Å | 1.23Å | |
| C34 | C35 | sing | 1.51Å | 1.50Å | |
| C34 | H42 | sing | 1.09Å | 1.10Å | |
| C34 | H43 | sing | 1.09Å | 1.10Å | |
| C35 | N6 | sing | 1.34Å | 1.38Å | Aromatic |
| C35 | C36 | doub | 1.35Å | 1.35Å | Aromatic |
| N6 | C37 | doub | 1.31Å | 1.32Å | Aromatic |
| N6 | H44 | sing | 0.97Å | 1.00Å | |
| C36 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| C36 | H45 | sing | 1.08Å | 1.08Å | |
| C37 | N7 | sing | 1.35Å | 1.32Å | Aromatic |
| C37 | H46 | sing | 1.08Å | 1.08Å | |
| N7 | H47 | sing | 0.97Å | 1.00Å | |
| N8 | C38 | sing | 1.46Å | 1.47Å | |
| N8 | H48 | sing | 0.97Å | 1.00Å | |
| C38 | C39 | sing | 1.51Å | 1.53Å | |
| C38 | C40 | sing | 1.53Å | 1.53Å | |
| C38 | H49 | sing | 1.09Å | 1.10Å | |
| C39 | O9 | doub | 1.21Å | 1.24Å | |
| C40 | O10 | sing | 1.43Å | 1.42Å | |
| C40 | H50 | sing | 1.09Å | 1.10Å | |
| C40 | H51 | sing | 1.09Å | 1.10Å | |
| O10 | H52 | sing | 0.97Å | 0.95Å | |
| N9 | C41 | sing | 1.46Å | 1.47Å | |
| N9 | H53 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.53Å | 1.53Å | |
| C41 | C44 | sing | 1.51Å | 1.50Å | |
| C41 | H54 | sing | 1.09Å | 1.10Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C42 | O11 | sing | 1.43Å | 1.43Å | |
| C42 | H55 | sing | 1.09Å | 1.10Å | |
| C43 | H56 | sing | 1.09Å | 1.10Å | |
| C43 | H57 | sing | 1.09Å | 1.10Å | |
| C43 | H58 | sing | 1.09Å | 1.10Å | |
| O11 | P1 | sing | 1.61Å | 1.61Å | |
| P1 | O12 | doub | 1.48Å | 1.51Å | |
| P1 | O13 | sing | 1.61Å | 1.51Å | |
| P1 | O14 | sing | 1.61Å | 1.51Å | |
| O13 | H59 | sing | 0.97Å | 0.95Å | |
| O14 | H60 | sing | 0.97Å | 0.95Å | |
| C44 | O15 | doub | 1.21Å | 1.23Å | |
| N10 | C45 | sing | 1.46Å | 1.45Å | |
| N10 | H61 | sing | 0.97Å | 1.00Å | |
| C45 | C46 | sing | 1.51Å | 1.53Å | |
| C45 | C47 | sing | 1.53Å | 1.52Å | |
| C45 | H62 | sing | 1.09Å | 1.10Å | |
| C46 | O16 | doub | 1.21Å | 1.23Å | |
| C47 | H63 | sing | 1.09Å | 1.10Å | |
| C47 | H64 | sing | 1.09Å | 1.10Å | |
| C47 | H65 | sing | 1.09Å | 1.10Å | |
| N11 | H66 | sing | 0.97Å | 0.00Å | |
| N11 | H67 | sing | 0.97Å | 0.00Å | |
| C1 | N1 | sing | 1.35Å | 1.30Å | |
| C13 | N2 | sing | 1.35Å | 1.37Å | |
| C17 | N3 | sing | 1.35Å | 1.23Å | |
| C22 | N4 | sing | 1.35Å | 1.33Å | |
| C27 | N5 | sing | 1.35Å | 1.33Å | |
| C33 | N8 | sing | 1.35Å | 1.34Å | |
| C39 | N9 | sing | 1.35Å | 1.34Å | |
| C44 | N10 | sing | 1.35Å | 1.33Å | |
| C46 | N11 | sing | 1.35Å | 18.05Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 115.9° | 109.5° |
| C2 | C3 | C4 | 109.1° | 109.5° |
| C3 | C2 | H1 | 107.8° | 109.5° |
| C3 | C2 | H2 | 107.9° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H4 | 109.6° | 109.5° |
| C2 | C1 | O1 | 121.4° | 120.0° |
| C1 | C2 | H1 | 107.8° | 109.4° |
| C1 | C2 | H2 | 107.8° | 109.4° |
| C2 | C1 | N1 | 121.2° | 120.0° |
| C3 | C4 | C5 | 128.6° | 124.3° |
| C3 | C4 | S1 | 124.9° | 124.3° |
| C4 | C3 | H3 | 109.6° | 109.4° |
| C4 | C3 | H4 | 109.5° | 109.5° |
| O1 | C1 | N1 | 117.3° | 120.0° |
| C5 | C4 | S1 | 106.4° | 111.4° |
| C4 | C5 | C6 | 114.5° | 114.9° |
| C4 | C5 | H5 | 122.8° | 122.6° |
| C4 | S1 | C7 | 100.0° | 92.2° |
| C5 | C6 | C7 | 112.7° | 111.8° |
| C5 | C6 | C11 | 130.2° | 129.3° |
| C6 | C5 | H5 | 122.7° | 122.5° |
| S1 | C7 | C6 | 106.3° | 109.7° |
| S1 | C7 | C8 | 133.6° | 130.6° |
| C7 | C6 | C11 | 117.1° | 118.8° |
| C6 | C7 | C8 | 120.1° | 119.7° |
| C6 | C11 | C10 | 122.8° | 120.4° |
| C6 | C11 | H9 | 118.6° | 119.8° |
| C7 | C8 | C9 | 122.0° | 120.2° |
| C7 | C8 | H6 | 119.0° | 119.9° |
| C11 | C10 | C9 | 120.0° | 120.6° |
| C11 | C10 | H8 | 120.0° | 119.7° |
| C10 | C11 | H9 | 118.6° | 119.8° |
| C8 | C9 | C10 | 118.0° | 120.2° |
| C9 | C8 | H6 | 119.0° | 119.9° |
| C8 | C9 | H7 | 121.0° | 119.9° |
| C10 | C9 | H7 | 121.0° | 119.9° |
| C9 | C10 | H8 | 120.0° | 119.7° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.4° |
| C12 | N1 | H10 | 120.5° | 120.0° |
| N1 | C12 | C13 | 109.2° | 109.5° |
| N1 | C12 | C14 | 107.6° | 109.5° |
| N1 | C12 | H11 | 108.7° | 109.5° |
| C12 | N1 | C1 | 119.2° | 120.0° |
| H10 | N1 | C1 | 120.4° | 120.0° |
| C13 | C12 | C14 | 114.9° | 109.5° |
| C13 | C12 | H11 | 108.0° | 109.5° |
| C12 | C13 | O2 | 120.6° | 120.0° |
| C12 | C13 | N2 | 119.3° | 120.0° |
| C14 | C12 | H11 | 108.4° | 109.4° |
| C12 | C14 | C15 | 118.4° | 109.4° |
| C12 | C14 | H12 | 107.2° | 109.5° |
| C12 | C14 | H13 | 107.2° | 109.5° |
| O2 | C13 | N2 | 120.0° | 120.0° |
| C15 | C14 | H12 | 107.2° | 109.4° |
| C15 | C14 | H13 | 107.2° | 109.5° |
| C14 | C15 | O3 | 117.5° | 120.0° |
| C14 | C15 | O4 | 116.7° | 120.0° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| O3 | C15 | O4 | 125.6° | 120.0° |
| C15 | O4 | H14 | 109.5° | 117.0° |
| C16 | N2 | C20 | 106.9° | 108.7° |
| N2 | C16 | C17 | 115.7° | 109.9° |
| N2 | C16 | C18 | 103.9° | 107.3° |
| N2 | C16 | H15 | 108.9° | 109.9° |
| C16 | N2 | C13 | 128.3° | 125.7° |
| N2 | C20 | C19 | 100.1° | 104.7° |
| N2 | C20 | H20 | 111.8° | 110.4° |
| N2 | C20 | H21 | 111.8° | 110.4° |
| C20 | N2 | C13 | 124.0° | 125.6° |
| C17 | C16 | C18 | 110.7° | 109.9° |
| C17 | C16 | H15 | 108.8° | 109.9° |
| C16 | C17 | O5 | 117.7° | 120.0° |
| C16 | C17 | N3 | 101.4° | 120.0° |
| C18 | C16 | H15 | 108.6° | 110.0° |
| C16 | C18 | C19 | 102.6° | 102.9° |
| C16 | C18 | H16 | 111.1° | 110.7° |
| C16 | C18 | H17 | 111.2° | 110.7° |
| O5 | C17 | N3 | 137.4° | 120.0° |
| C19 | C18 | H16 | 111.2° | 110.7° |
| C19 | C18 | H17 | 111.1° | 110.7° |
| C18 | C19 | C20 | 101.7° | 101.5° |
| C18 | C19 | H18 | 111.4° | 111.0° |
| C18 | C19 | H19 | 111.4° | 111.1° |
| H16 | C18 | H17 | 109.5° | 110.8° |
| C20 | C19 | H18 | 111.4° | 111.2° |
| C20 | C19 | H19 | 111.4° | 111.0° |
| C19 | C20 | H20 | 111.8° | 110.4° |
| C19 | C20 | H21 | 111.8° | 110.3° |
| H18 | C19 | H19 | 109.5° | 110.8° |
| H20 | C20 | H21 | 109.5° | 110.4° |
| C21 | N3 | C25 | 111.6° | 108.7° |
| N3 | C21 | C22 | 113.7° | 109.8° |
| N3 | C21 | C23 | 103.4° | 107.3° |
| N3 | C21 | H22 | 110.4° | 109.8° |
| C21 | N3 | C17 | 111.1° | 125.6° |
| N3 | C25 | C24 | 103.1° | 104.7° |
| N3 | C25 | H27 | 111.0° | 110.4° |
| N3 | C25 | H28 | 111.1° | 110.4° |
| C25 | N3 | C17 | 136.2° | 125.7° |
| C22 | C21 | C23 | 110.5° | 109.9° |
| C22 | C21 | H22 | 109.4° | 109.9° |
| C21 | C22 | O6 | 119.6° | 120.0° |
| C21 | C22 | N4 | 117.2° | 120.0° |
| C23 | C21 | H22 | 109.4° | 110.0° |
| C21 | C23 | C24 | 105.1° | 102.9° |
| C21 | C23 | H23 | 110.5° | 110.7° |
| C21 | C23 | H24 | 110.5° | 110.7° |
| O6 | C22 | N4 | 123.3° | 120.0° |
| C24 | C23 | H23 | 110.5° | 110.7° |
| C24 | C23 | H24 | 110.6° | 110.8° |
| C23 | C24 | C25 | 105.3° | 101.5° |
| C23 | C24 | H25 | 110.5° | 111.0° |
| C23 | C24 | H26 | 110.5° | 111.0° |
| H23 | C23 | H24 | 109.5° | 110.8° |
| C25 | C24 | H25 | 110.5° | 111.2° |
| C25 | C24 | H26 | 110.5° | 110.9° |
| C24 | C25 | H27 | 111.1° | 110.5° |
| C24 | C25 | H28 | 111.1° | 110.3° |
| H25 | C24 | H26 | 109.5° | 110.9° |
| H27 | C25 | H28 | 109.5° | 110.3° |
| C26 | N4 | H29 | 118.8° | 120.0° |
| N4 | C26 | C27 | 112.4° | 109.4° |
| N4 | C26 | C28 | 110.4° | 109.5° |
| N4 | C26 | H30 | 108.6° | 109.5° |
| C26 | N4 | C22 | 122.4° | 120.0° |
| H29 | N4 | C22 | 118.8° | 120.0° |
| C27 | C26 | C28 | 110.0° | 109.5° |
| C27 | C26 | H30 | 107.7° | 109.5° |
| C26 | C27 | O7 | 120.7° | 120.0° |
| C26 | C27 | N5 | 116.0° | 120.0° |
| C28 | C26 | H30 | 107.7° | 109.5° |
| C26 | C28 | C29 | 118.2° | 109.4° |
| C26 | C28 | H31 | 107.2° | 109.5° |
| C26 | C28 | H32 | 107.3° | 109.5° |
| O7 | C27 | N5 | 123.3° | 120.0° |
| C29 | C28 | H31 | 107.2° | 109.5° |
| C29 | C28 | H32 | 107.2° | 109.5° |
| C28 | C29 | C30 | 111.2° | 109.4° |
| C28 | C29 | C31 | 111.5° | 109.5° |
| C28 | C29 | H33 | 107.4° | 109.5° |
| H31 | C28 | H32 | 109.5° | 109.5° |
| C30 | C29 | C31 | 111.3° | 109.5° |
| C30 | C29 | H33 | 107.6° | 109.5° |
| C29 | C30 | H34 | 109.5° | 109.5° |
| C29 | C30 | H35 | 109.5° | 109.5° |
| C29 | C30 | H36 | 109.4° | 109.5° |
| C31 | C29 | H33 | 107.6° | 109.5° |
| C29 | C31 | H37 | 109.5° | 109.4° |
| C29 | C31 | H38 | 109.5° | 109.5° |
| C29 | C31 | H39 | 109.5° | 109.5° |
| H34 | C30 | H35 | 109.5° | 109.5° |
| H34 | C30 | H36 | 109.5° | 109.4° |
| H35 | C30 | H36 | 109.5° | 109.5° |
| H37 | C31 | H38 | 109.5° | 109.5° |
| H37 | C31 | H39 | 109.5° | 109.5° |
| H38 | C31 | H39 | 109.5° | 109.5° |
| C32 | N5 | H40 | 118.4° | 119.9° |
| N5 | C32 | C33 | 112.7° | 109.5° |
| N5 | C32 | C34 | 111.0° | 109.5° |
| N5 | C32 | H41 | 107.9° | 109.5° |
| C32 | N5 | C27 | 123.2° | 120.0° |
| H40 | N5 | C27 | 118.4° | 120.0° |
| C33 | C32 | C34 | 110.6° | 109.5° |
| C33 | C32 | H41 | 107.2° | 109.5° |
| C32 | C33 | O8 | 120.5° | 120.0° |
| C32 | C33 | N8 | 116.6° | 120.0° |
| C34 | C32 | H41 | 107.1° | 109.5° |
| C32 | C34 | C35 | 114.2° | 109.5° |
| C32 | C34 | H42 | 108.3° | 109.4° |
| C32 | C34 | H43 | 108.3° | 109.5° |
| O8 | C33 | N8 | 122.9° | 120.0° |
| C35 | C34 | H42 | 108.3° | 109.5° |
| C35 | C34 | H43 | 108.3° | 109.5° |
| C34 | C35 | N6 | 122.8° | 126.0° |
| C34 | C35 | C36 | 131.1° | 126.0° |
| H42 | C34 | H43 | 109.5° | 109.5° |
| N6 | C35 | C36 | 106.1° | 108.0° |
| C35 | N6 | C37 | 109.4° | 109.3° |
| C35 | N6 | H44 | 125.3° | 125.4° |
| C35 | C36 | N7 | 107.2° | 106.8° |
| C35 | C36 | H45 | 126.4° | 126.6° |
| C37 | N6 | H44 | 125.3° | 125.4° |
| N6 | C37 | N7 | 108.4° | 108.7° |
| N6 | C37 | H46 | 125.8° | 125.6° |
| N7 | C36 | H45 | 126.4° | 126.5° |
| C36 | N7 | C37 | 109.0° | 107.2° |
| C36 | N7 | H47 | 125.5° | 126.4° |
| N7 | C37 | H46 | 125.8° | 125.7° |
| C37 | N7 | H47 | 125.6° | 126.4° |
| C38 | N8 | H48 | 118.9° | 120.0° |
| N8 | C38 | C39 | 111.9° | 109.5° |
| N8 | C38 | C40 | 111.3° | 109.5° |
| N8 | C38 | H49 | 108.2° | 109.5° |
| C38 | N8 | C33 | 122.2° | 120.0° |
| H48 | N8 | C33 | 118.9° | 120.0° |
| C39 | C38 | C40 | 110.6° | 109.5° |
| C39 | C38 | H49 | 107.4° | 109.5° |
| C38 | C39 | O9 | 120.4° | 120.0° |
| C38 | C39 | N9 | 116.2° | 120.0° |
| C40 | C38 | H49 | 107.3° | 109.4° |
| C38 | C40 | O10 | 111.6° | 109.5° |
| C38 | C40 | H50 | 108.9° | 109.5° |
| C38 | C40 | H51 | 108.9° | 109.5° |
| O9 | C39 | N9 | 123.4° | 120.0° |
| O10 | C40 | H50 | 109.0° | 109.4° |
| O10 | C40 | H51 | 109.0° | 109.5° |
| C40 | O10 | H52 | 109.5° | 114.0° |
| H50 | C40 | H51 | 109.4° | 109.5° |
| C41 | N9 | H53 | 118.5° | 120.0° |
| N9 | C41 | C42 | 110.9° | 109.5° |
| N9 | C41 | C44 | 112.6° | 109.5° |
| N9 | C41 | H54 | 107.2° | 109.5° |
| C41 | N9 | C39 | 123.0° | 120.0° |
| H53 | N9 | C39 | 118.5° | 120.0° |
| C42 | C41 | C44 | 112.3° | 109.5° |
| C42 | C41 | H54 | 106.5° | 109.5° |
| C41 | C42 | C43 | 113.1° | 109.4° |
| C41 | C42 | O11 | 108.0° | 109.5° |
| C41 | C42 | H55 | 108.7° | 109.5° |
| C44 | C41 | H54 | 106.8° | 109.5° |
| C41 | C44 | O15 | 121.1° | 120.0° |
| C41 | C44 | N10 | 115.1° | 120.0° |
| C43 | C42 | O11 | 108.1° | 109.5° |
| C43 | C42 | H55 | 108.8° | 109.4° |
| C42 | C43 | H56 | 109.5° | 109.5° |
| C42 | C43 | H57 | 109.5° | 109.4° |
| C42 | C43 | H58 | 109.4° | 109.5° |
| O11 | C42 | H55 | 110.1° | 109.5° |
| C42 | O11 | P1 | 121.9° | 123.0° |
| H56 | C43 | H57 | 109.5° | 109.5° |
| H56 | C43 | H58 | 109.4° | 109.5° |
| H57 | C43 | H58 | 109.5° | 109.5° |
| O11 | P1 | O12 | 104.0° | 109.5° |
| O11 | P1 | O13 | 104.5° | 109.5° |
| O11 | P1 | O14 | 103.8° | 109.5° |
| O12 | P1 | O13 | 113.9° | 109.5° |
| O12 | P1 | O14 | 114.5° | 109.5° |
| O13 | P1 | O14 | 114.4° | 109.5° |
| P1 | O13 | H59 | 109.5° | 114.0° |
| P1 | O14 | H60 | 109.5° | 114.0° |
| O15 | C44 | N10 | 123.8° | 120.0° |
| C45 | N10 | H61 | 118.5° | 120.0° |
| N10 | C45 | C46 | 111.2° | 109.5° |
| N10 | C45 | C47 | 110.0° | 109.5° |
| N10 | C45 | H62 | 108.9° | 109.5° |
| C45 | N10 | C44 | 122.9° | 120.0° |
| H61 | N10 | C44 | 118.5° | 120.0° |
| C46 | C45 | C47 | 110.7° | 109.4° |
| C46 | C45 | H62 | 108.0° | 109.5° |
| C45 | C46 | O16 | 120.7° | 120.0° |
| C45 | C46 | N11 | 45.1° | 120.0° |
| C47 | C45 | H62 | 108.0° | 109.5° |
| C45 | C47 | H63 | 109.5° | 109.4° |
| C45 | C47 | H64 | 109.5° | 109.5° |
| C45 | C47 | H65 | 109.5° | 109.4° |
| O16 | C46 | N11 | 88.7° | 120.0° |
| H63 | C47 | H64 | 109.5° | 109.5° |
| H63 | C47 | H65 | 109.4° | 109.5° |
| H64 | C47 | H65 | 109.5° | 109.5° |
| H66 | N11 | H67 | 90.0° | 120.0° |
| H66 | N11 | C46 | 90.0° | 120.0° |
| H67 | N11 | C46 | 90.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H1 | 120.9° | 120.0° |
| C3 | C2 | C1 | H2 | 121.0° | 120.0° |
| C2 | C3 | C4 | H3 | 119.9° | 120.0° |
| C2 | C3 | C4 | H4 | 120.0° | 120.1° |
| C3 | C2 | C1 | O1 | 49.6° | 0.0° |
| C2 | C3 | C4 | C5 | 97.1° | 89.9° |
| C2 | C3 | C4 | S1 | 79.7° | 90.3° |
| C3 | C2 | H1 | H2 | 117.1° | 120.1° |
| C2 | C3 | H3 | H4 | 120.2° | 120.1° |
| C3 | C2 | C1 | N1 | 126.0° | 179.7° |
| C1 | C2 | C3 | C4 | 44.7° | 180.0° |
| C2 | C1 | O1 | N1 | 175.8° | 179.7° |
| C1 | C2 | H1 | H2 | 117.0° | 119.9° |
| C1 | C2 | C3 | H3 | 164.7° | 60.0° |
| C1 | C2 | C3 | H4 | 75.2° | 60.0° |
| C2 | C1 | N1 | C12 | 175.1° | 174.7° |
| C2 | C1 | N1 | H10 | 4.9° | 5.3° |
| C3 | C4 | C5 | S1 | 177.2° | 179.8° |
| C3 | C4 | C5 | C6 | 178.3° | 180.0° |
| C3 | C4 | S1 | C7 | 177.8° | 180.0° |
| C4 | C3 | C2 | H1 | 165.6° | 60.1° |
| C4 | C3 | C2 | H2 | 76.2° | 60.0° |
| C4 | C3 | H3 | H4 | 120.2° | 119.9° |
| C3 | C4 | C5 | H5 | 1.7° | 0.0° |
| O1 | C1 | C2 | H1 | 71.3° | 120.0° |
| O1 | C1 | C2 | H2 | 170.6° | 120.0° |
| O1 | C1 | N1 | C12 | 0.7° | 5.0° |
| O1 | C1 | N1 | H10 | 179.3° | 175.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | S1 | C7 | 0.4° | 0.2° |
| C4 | C5 | C6 | C7 | 1.4° | 0.1° |
| C4 | C5 | C6 | C11 | 179.8° | 180.0° |
| C5 | C4 | C3 | H3 | 22.8° | 30.1° |
| C5 | C4 | C3 | H4 | 143.0° | 150.0° |
| S1 | C4 | C5 | C6 | 1.1° | 0.2° |
| C4 | S1 | C7 | C6 | 0.3° | 0.2° |
| C4 | S1 | C7 | C8 | 179.0° | 180.0° |
| S1 | C4 | C3 | H3 | 160.4° | 149.7° |
| S1 | C4 | C3 | H4 | 40.3° | 29.8° |
| S1 | C4 | C5 | H5 | 178.9° | 179.8° |
| C5 | C6 | C7 | S1 | 1.0° | 0.1° |
| C5 | C6 | C7 | C11 | 179.0° | 179.9° |
| C5 | C6 | C7 | C8 | 178.4° | 179.9° |
| C5 | C6 | C11 | C10 | 178.9° | 179.7° |
| C5 | C6 | C11 | H9 | 1.1° | 0.0° |
| S1 | C7 | C6 | C8 | 179.5° | 179.8° |
| S1 | C7 | C6 | C11 | 180.0° | 179.8° |
| S1 | C7 | C8 | C9 | 179.3° | 180.0° |
| S1 | C7 | C8 | H6 | 0.7° | 0.0° |
| C7 | C6 | C11 | C10 | 0.1° | 0.5° |
| C6 | C7 | C8 | C9 | 0.0° | 0.2° |
| C7 | C6 | C5 | H5 | 178.6° | 179.9° |
| C6 | C7 | C8 | H6 | 180.0° | 179.8° |
| C7 | C6 | C11 | H9 | 179.9° | 179.9° |
| C11 | C6 | C7 | C8 | 0.5° | 0.0° |
| C6 | C11 | C10 | H9 | 180.0° | 179.7° |
| C6 | C11 | C10 | C9 | 1.4° | 0.7° |
| C11 | C6 | C5 | H5 | 0.3° | 0.0° |
| C6 | C11 | C10 | H8 | 178.6° | 179.8° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.2° | 0.0° |
| C7 | C8 | C9 | H7 | 178.8° | 179.9° |
| C11 | C10 | C9 | C8 | 1.8° | 0.4° |
| C11 | C10 | C9 | H8 | 180.0° | 179.5° |
| C11 | C10 | C9 | H7 | 178.2° | 179.5° |
| C8 | C9 | C10 | H7 | 180.0° | 179.9° |
| C8 | C9 | C10 | H8 | 178.2° | 180.0° |
| C10 | C9 | C8 | H6 | 178.8° | 180.0° |
| C9 | C10 | C11 | H9 | 178.7° | 179.6° |
| H1 | C2 | C3 | H3 | 74.4° | 180.0° |
| H1 | C2 | C3 | H4 | 45.7° | 60.0° |
| H1 | C2 | C1 | N1 | 113.1° | 59.7° |
| H2 | C2 | C3 | H3 | 43.7° | 60.0° |
| H2 | C2 | C3 | H4 | 163.8° | 180.0° |
| H2 | C2 | C1 | N1 | 5.0° | 60.3° |
| H6 | C8 | C9 | H7 | 1.2° | 0.0° |
| H7 | C9 | C10 | H8 | 1.8° | 0.0° |
| H8 | C10 | C11 | H9 | 1.3° | 0.1° |
| C12 | N1 | H10 | C1 | 180.0° | 180.0° |
| N1 | C12 | C13 | C14 | 120.9° | 120.0° |
| N1 | C12 | C13 | H11 | 118.0° | 120.0° |
| N1 | C12 | C14 | H11 | 117.4° | 120.0° |
| N1 | C12 | C13 | O2 | 68.0° | 15.0° |
| N1 | C12 | C14 | C15 | 156.3° | 55.0° |
| N1 | C12 | C14 | H12 | 82.4° | 174.9° |
| N1 | C12 | C14 | H13 | 35.0° | 65.0° |
| N1 | C12 | C13 | N2 | 110.8° | 165.0° |
| H10 | N1 | C12 | C13 | 14.3° | 28.2° |
| H10 | N1 | C12 | C14 | 111.0° | 91.8° |
| H10 | N1 | C12 | H11 | 131.8° | 148.3° |
| C13 | C12 | C14 | H11 | 120.8° | 120.0° |
| C12 | C13 | O2 | N2 | 178.8° | 180.0° |
| C13 | C12 | C14 | C15 | 34.5° | 65.0° |
| C13 | C12 | C14 | H12 | 155.8° | 54.9° |
| C13 | C12 | C14 | H13 | 86.7° | 175.0° |
| C12 | C13 | N2 | C16 | 171.7° | 178.6° |
| C12 | C13 | N2 | C20 | 3.5° | 1.1° |
| C13 | C12 | N1 | C1 | 165.7° | 151.7° |
| C14 | C12 | C13 | O2 | 52.9° | 105.0° |
| C12 | C14 | C15 | H12 | 121.3° | 120.0° |
| C12 | C14 | C15 | H13 | 121.3° | 120.0° |
| C12 | C14 | H12 | H13 | 116.0° | 120.0° |
| C12 | C14 | C15 | O3 | 143.1° | 3.1° |
| C12 | C14 | C15 | O4 | 41.9° | 176.9° |
| C14 | C12 | N1 | C1 | 69.0° | 88.3° |
| C14 | C12 | C13 | N2 | 128.3° | 75.1° |
| H11 | C12 | C13 | O2 | 174.0° | 135.1° |
| H11 | C12 | C14 | C15 | 86.3° | 175.0° |
| H11 | C12 | C14 | H12 | 35.0° | 65.1° |
| H11 | C12 | C14 | H13 | 152.5° | 55.0° |
| H11 | C12 | N1 | C1 | 48.2° | 31.7° |
| H11 | C12 | C13 | N2 | 7.3° | 44.9° |
| O2 | C13 | N2 | C16 | 7.1° | 1.4° |
| O2 | C13 | N2 | C20 | 175.3° | 178.9° |
| C15 | C14 | H12 | H13 | 116.0° | 120.0° |
| C14 | C15 | O3 | O4 | 174.5° | 180.0° |
| C14 | C15 | O4 | H14 | 174.6° | 175.3° |
| H12 | C14 | C15 | O3 | 95.6° | 116.9° |
| H12 | C14 | C15 | O4 | 79.4° | 63.1° |
| H13 | C14 | C15 | O3 | 21.9° | 123.1° |
| H13 | C14 | C15 | O4 | 163.1° | 56.9° |
| O3 | C15 | O4 | H14 | 0.0° | 4.7° |
| C16 | N2 | C20 | C13 | 170.3° | 179.7° |
| N2 | C16 | C17 | C18 | 117.8° | 117.8° |
| N2 | C16 | C17 | H15 | 122.9° | 121.0° |
| N2 | C16 | C18 | H15 | 115.8° | 119.5° |
| N2 | C16 | C17 | O5 | 57.7° | 13.8° |
| N2 | C16 | C18 | C19 | 21.3° | 22.2° |
| N2 | C16 | C18 | H16 | 140.2° | 140.5° |
| N2 | C16 | C18 | H17 | 97.6° | 96.2° |
| C16 | N2 | C20 | C19 | 35.9° | 24.4° |
| C16 | N2 | C20 | H20 | 82.6° | 94.4° |
| C16 | N2 | C20 | H21 | 154.3° | 143.2° |
| N2 | C16 | C17 | N3 | 139.9° | 166.3° |
| C20 | N2 | C16 | C17 | 130.6° | 120.7° |
| C20 | N2 | C16 | C18 | 9.1° | 1.3° |
| C20 | N2 | C16 | H15 | 106.5° | 118.3° |
| N2 | C20 | C19 | C18 | 49.2° | 37.3° |
| N2 | C20 | C19 | H20 | 118.5° | 118.8° |
| N2 | C20 | C19 | H21 | 118.5° | 118.8° |
| N2 | C20 | C19 | H18 | 69.5° | 80.8° |
| N2 | C20 | C19 | H19 | 168.0° | 155.3° |
| N2 | C20 | H20 | H21 | 124.4° | 122.4° |
| C17 | C16 | C18 | H15 | 119.4° | 121.1° |
| C16 | C17 | O5 | N3 | 154.0° | 179.9° |
| C17 | C16 | C18 | C19 | 103.5° | 97.3° |
| C17 | C16 | C18 | H16 | 15.4° | 21.1° |
| C17 | C16 | C18 | H17 | 137.6° | 144.4° |
| C16 | C17 | N3 | C21 | 173.8° | 175.9° |
| C16 | C17 | N3 | C25 | 19.8° | 3.8° |
| C17 | C16 | N2 | C13 | 59.6° | 59.6° |
| C18 | C16 | C17 | O5 | 60.1° | 104.0° |
| C16 | C18 | C19 | H16 | 118.9° | 118.4° |
| C16 | C18 | C19 | H17 | 118.9° | 118.4° |
| C16 | C18 | H16 | H17 | 123.2° | 123.3° |
| C16 | C18 | C19 | C20 | 44.1° | 35.6° |
| C16 | C18 | C19 | H18 | 74.7° | 82.6° |
| C16 | C18 | C19 | H19 | 162.8° | 153.6° |
| C18 | C16 | N2 | C13 | 178.8° | 179.0° |
| C18 | C16 | C17 | N3 | 102.3° | 75.9° |
| H15 | C16 | C17 | O5 | 179.4° | 134.8° |
| H15 | C16 | C18 | C19 | 137.1° | 141.7° |
| H15 | C16 | C18 | H16 | 104.0° | 100.0° |
| H15 | C16 | C18 | H17 | 18.2° | 23.3° |
| H15 | C16 | N2 | C13 | 63.3° | 61.4° |
| H15 | C16 | C17 | N3 | 17.0° | 45.3° |
| O5 | C17 | N3 | C21 | 17.1° | 4.2° |
| O5 | C17 | N3 | C25 | 176.5° | 176.2° |
| C19 | C18 | H16 | H17 | 123.2° | 123.2° |
| C18 | C19 | C20 | H18 | 118.7° | 118.1° |
| C18 | C19 | C20 | H19 | 118.7° | 118.1° |
| C18 | C19 | H18 | H19 | 123.6° | 123.9° |
| C18 | C19 | C20 | H20 | 69.2° | 81.6° |
| C18 | C19 | C20 | H21 | 167.7° | 156.1° |
| H16 | C18 | C19 | C20 | 163.0° | 154.0° |
| H16 | C18 | C19 | H18 | 44.2° | 35.8° |
| H16 | C18 | C19 | H19 | 78.3° | 88.0° |
| H17 | C18 | C19 | C20 | 74.8° | 82.7° |
| H17 | C18 | C19 | H18 | 166.4° | 159.0° |
| H17 | C18 | C19 | H19 | 43.9° | 35.3° |
| C20 | C19 | H18 | H19 | 123.6° | 123.9° |
| C19 | C20 | H20 | H21 | 124.4° | 122.3° |
| C19 | C20 | N2 | C13 | 153.8° | 155.9° |
| H18 | C19 | C20 | H20 | 172.1° | 160.3° |
| H18 | C19 | C20 | H21 | 49.0° | 38.0° |
| H19 | C19 | C20 | H20 | 49.5° | 36.5° |
| H19 | C19 | C20 | H21 | 73.6° | 85.8° |
| H20 | C20 | N2 | C13 | 87.7° | 85.3° |
| H21 | C20 | N2 | C13 | 35.3° | 37.1° |
| C21 | N3 | C25 | C17 | 166.4° | 179.7° |
| N3 | C21 | C22 | C23 | 115.7° | 117.8° |
| N3 | C21 | C22 | H22 | 123.9° | 121.0° |
| N3 | C21 | C23 | H22 | 117.6° | 119.5° |
| N3 | C21 | C22 | O6 | 144.7° | 3.3° |
| N3 | C21 | C23 | C24 | 21.7° | 22.2° |
| N3 | C21 | C23 | H23 | 141.0° | 140.5° |
| N3 | C21 | C23 | H24 | 97.6° | 96.2° |
| C21 | N3 | C25 | C24 | 18.6° | 24.5° |
| C21 | N3 | C25 | H27 | 100.4° | 94.5° |
| C21 | N3 | C25 | H28 | 137.6° | 143.2° |
| N3 | C21 | C22 | N4 | 35.2° | 176.7° |
| C25 | N3 | C21 | C22 | 118.0° | 120.8° |
| C25 | N3 | C21 | C23 | 1.7° | 1.3° |
| C25 | N3 | C21 | H22 | 118.7° | 118.3° |
| N3 | C25 | C24 | C23 | 32.0° | 37.4° |
| N3 | C25 | C24 | H27 | 118.9° | 118.9° |
| N3 | C25 | C24 | H28 | 119.0° | 118.8° |
| N3 | C25 | C24 | H25 | 87.4° | 80.8° |
| N3 | C25 | C24 | H26 | 151.3° | 155.3° |
| N3 | C25 | H27 | H28 | 123.0° | 122.3° |
| C22 | C21 | C23 | H22 | 120.5° | 121.1° |
| C21 | C22 | O6 | N4 | 180.0° | 180.0° |
| C22 | C21 | C23 | C24 | 100.2° | 97.2° |
| C22 | C21 | C23 | H23 | 19.1° | 21.1° |
| C22 | C21 | C23 | H24 | 140.5° | 144.4° |
| C21 | C22 | N4 | C26 | 176.0° | 176.6° |
| C21 | C22 | N4 | H29 | 3.9° | 3.4° |
| C22 | C21 | N3 | C17 | 72.1° | 59.6° |
| C23 | C21 | C22 | O6 | 99.6° | 114.5° |
| C21 | C23 | C24 | H23 | 119.3° | 118.3° |
| C21 | C23 | C24 | H24 | 119.3° | 118.3° |
| C21 | C23 | H23 | H24 | 122.0° | 123.2° |
| C21 | C23 | C24 | C25 | 33.8° | 35.7° |
| C21 | C23 | C24 | H25 | 85.5° | 82.6° |
| C21 | C23 | C24 | H26 | 153.1° | 153.6° |
| C23 | C21 | N3 | C17 | 168.2° | 179.0° |
| C23 | C21 | C22 | N4 | 80.4° | 65.4° |
| H22 | C21 | C22 | O6 | 20.9° | 124.3° |
| H22 | C21 | C23 | C24 | 139.3° | 141.7° |
| H22 | C21 | C23 | H23 | 101.4° | 100.0° |
| H22 | C21 | C23 | H24 | 20.0° | 23.3° |
| H22 | C21 | N3 | C17 | 51.3° | 61.4° |
| H22 | C21 | C22 | N4 | 159.1° | 55.8° |
| O6 | C22 | N4 | C26 | 4.0° | 3.5° |
| O6 | C22 | N4 | H29 | 176.0° | 176.5° |
| C24 | C23 | H23 | H24 | 122.1° | 123.3° |
| C23 | C24 | C25 | H25 | 119.3° | 118.1° |
| C23 | C24 | C25 | H26 | 119.3° | 117.9° |
| C23 | C24 | H25 | H26 | 121.9° | 123.8° |
| C23 | C24 | C25 | H27 | 87.0° | 81.5° |
| C23 | C24 | C25 | H28 | 150.9° | 156.1° |
| H23 | C23 | C24 | C25 | 153.1° | 154.0° |
| H23 | C23 | C24 | H25 | 33.8° | 35.7° |
| H23 | C23 | C24 | H26 | 87.6° | 88.1° |
| H24 | C23 | C24 | C25 | 85.5° | 82.6° |
| H24 | C23 | C24 | H25 | 155.2° | 159.1° |
| H24 | C23 | C24 | H26 | 33.9° | 35.3° |
| C25 | C24 | H25 | H26 | 121.9° | 123.9° |
| C24 | C25 | H27 | H28 | 123.0° | 122.3° |
| C24 | C25 | N3 | C17 | 175.1° | 155.8° |
| H25 | C24 | C25 | H27 | 153.7° | 160.3° |
| H25 | C24 | C25 | H28 | 31.6° | 38.0° |
| H26 | C24 | C25 | H27 | 32.4° | 36.4° |
| H26 | C24 | C25 | H28 | 89.7° | 85.9° |
| H27 | C25 | N3 | C17 | 66.0° | 85.2° |
| H28 | C25 | N3 | C17 | 56.1° | 37.1° |
| C26 | N4 | H29 | C22 | 180.0° | 180.0° |
| N4 | C26 | C27 | C28 | 123.4° | 120.0° |
| N4 | C26 | C27 | H30 | 119.5° | 120.0° |
| N4 | C26 | C28 | H30 | 118.3° | 120.0° |
| N4 | C26 | C27 | O7 | 32.5° | 0.0° |
| N4 | C26 | C28 | C29 | 60.6° | 64.9° |
| N4 | C26 | C28 | H31 | 60.7° | 55.1° |
| N4 | C26 | C28 | H32 | 178.2° | 175.1° |
| N4 | C26 | C27 | N5 | 147.7° | 180.0° |
| H29 | N4 | C26 | C27 | 34.8° | 35.4° |
| H29 | N4 | C26 | C28 | 88.4° | 84.6° |
| H29 | N4 | C26 | H30 | 153.8° | 155.4° |
| C27 | C26 | C28 | H30 | 117.1° | 120.0° |
| C26 | C27 | O7 | N5 | 179.8° | 179.9° |
| C27 | C26 | C28 | C29 | 174.9° | 175.2° |
| C27 | C26 | C28 | H31 | 63.9° | 64.9° |
| C27 | C26 | C28 | H32 | 53.7° | 55.2° |
| C26 | C27 | N5 | C32 | 179.7° | 180.0° |
| C26 | C27 | N5 | H40 | 0.2° | 0.0° |
| C27 | C26 | N4 | C22 | 145.2° | 144.6° |
| C28 | C26 | C27 | O7 | 90.9° | 120.0° |
| C26 | C28 | C29 | H31 | 121.2° | 119.9° |
| C26 | C28 | C29 | H32 | 121.2° | 120.0° |
| C26 | C28 | H31 | H32 | 116.1° | 120.0° |
| C26 | C28 | C29 | C30 | 142.8° | 172.6° |
| C26 | C28 | C29 | C31 | 92.3° | 67.5° |
| C26 | C28 | C29 | H33 | 25.3° | 52.6° |
| C28 | C26 | N4 | C22 | 91.6° | 95.4° |
| C28 | C26 | C27 | N5 | 88.9° | 60.0° |
| H30 | C26 | C27 | O7 | 152.0° | 119.9° |
| H30 | C26 | C28 | C29 | 57.8° | 55.2° |
| H30 | C26 | C28 | H31 | 179.0° | 175.1° |
| H30 | C26 | C28 | H32 | 63.4° | 64.8° |
| H30 | C26 | N4 | C22 | 26.2° | 24.7° |
| H30 | C26 | C27 | N5 | 28.2° | 60.0° |
| O7 | C27 | N5 | C32 | 0.1° | 0.1° |
| O7 | C27 | N5 | H40 | 180.0° | 180.0° |
| C29 | C28 | H31 | H32 | 116.0° | 120.1° |
| C28 | C29 | C30 | C31 | 125.0° | 120.0° |
| C28 | C29 | C30 | H33 | 117.4° | 120.0° |
| C28 | C29 | C31 | H33 | 117.5° | 120.1° |
| C28 | C29 | C30 | H34 | 180.0° | 55.3° |
| C28 | C29 | C30 | H35 | 60.0° | 175.3° |
| C28 | C29 | C30 | H36 | 60.0° | 64.7° |
| C28 | C29 | C31 | H37 | 180.0° | 60.1° |
| C28 | C29 | C31 | H38 | 60.0° | 180.0° |
| C28 | C29 | C31 | H39 | 60.0° | 59.9° |
| H31 | C28 | C29 | C30 | 21.6° | 52.6° |
| H31 | C28 | C29 | C31 | 146.5° | 172.6° |
| H31 | C28 | C29 | H33 | 95.9° | 67.4° |
| H32 | C28 | C29 | C30 | 96.0° | 67.5° |
| H32 | C28 | C29 | C31 | 28.9° | 52.5° |
| H32 | C28 | C29 | H33 | 146.6° | 172.5° |
| C30 | C29 | C31 | H33 | 117.6° | 120.0° |
| C29 | C30 | H34 | H35 | 120.0° | 120.0° |
| C29 | C30 | H34 | H36 | 120.0° | 120.0° |
| C29 | C30 | H35 | H36 | 119.9° | 120.0° |
| C30 | C29 | C31 | H37 | 55.1° | 180.0° |
| C30 | C29 | C31 | H38 | 64.9° | 60.0° |
| C30 | C29 | C31 | H39 | 175.1° | 60.0° |
| C31 | C29 | C30 | H34 | 55.0° | 64.7° |
| C31 | C29 | C30 | H35 | 175.0° | 55.3° |
| C31 | C29 | C30 | H36 | 65.0° | 175.3° |
| C29 | C31 | H37 | H38 | 120.0° | 120.0° |
| C29 | C31 | H37 | H39 | 120.0° | 120.0° |
| C29 | C31 | H38 | H39 | 120.0° | 120.0° |
| H33 | C29 | C30 | H34 | 62.6° | 175.3° |
| H33 | C29 | C30 | H35 | 57.4° | 64.7° |
| H33 | C29 | C30 | H36 | 177.4° | 55.3° |
| H33 | C29 | C31 | H37 | 62.5° | 60.0° |
| H33 | C29 | C31 | H38 | 177.5° | 60.0° |
| H33 | C29 | C31 | H39 | 57.5° | 180.0° |
| H34 | C30 | H35 | H36 | 120.1° | 120.0° |
| H37 | C31 | H38 | H39 | 120.0° | 120.0° |
| C32 | N5 | H40 | C27 | 180.0° | 180.0° |
| N5 | C32 | C33 | C34 | 125.0° | 120.0° |
| N5 | C32 | C33 | H41 | 118.6° | 120.0° |
| N5 | C32 | C34 | H41 | 117.6° | 120.0° |
| N5 | C32 | C33 | O8 | 5.4° | 0.0° |
| N5 | C32 | C34 | C35 | 44.6° | 65.0° |
| N5 | C32 | C34 | H42 | 165.3° | 55.0° |
| N5 | C32 | C34 | H43 | 76.0° | 175.0° |
| N5 | C32 | C33 | N8 | 174.5° | 180.0° |
| H40 | N5 | C32 | C33 | 22.0° | 25.0° |
| H40 | N5 | C32 | C34 | 102.7° | 95.0° |
| H40 | N5 | C32 | H41 | 140.2° | 145.0° |
| C33 | C32 | C34 | H41 | 116.4° | 120.0° |
| C32 | C33 | O8 | N8 | 179.9° | 180.0° |
| C33 | C32 | C34 | C35 | 81.3° | 175.0° |
| C33 | C32 | C34 | H42 | 39.4° | 65.0° |
| C33 | C32 | C34 | H43 | 158.0° | 55.0° |
| C32 | C33 | N8 | C38 | 177.4° | 180.0° |
| C32 | C33 | N8 | H48 | 2.6° | 0.1° |
| C33 | C32 | N5 | C27 | 157.9° | 155.0° |
| C34 | C32 | C33 | O8 | 119.5° | 120.0° |
| C32 | C34 | C35 | H42 | 120.7° | 120.0° |
| C32 | C34 | C35 | H43 | 120.7° | 120.0° |
| C32 | C34 | H42 | H43 | 117.9° | 120.0° |
| C32 | C34 | C35 | N6 | 75.3° | 94.9° |
| C32 | C34 | C35 | C36 | 105.6° | 85.3° |
| C34 | C32 | N5 | C27 | 77.4° | 85.0° |
| C34 | C32 | C33 | N8 | 60.5° | 60.0° |
| H41 | C32 | C33 | O8 | 124.0° | 120.0° |
| H41 | C32 | C34 | C35 | 162.3° | 55.0° |
| H41 | C32 | C34 | H42 | 77.1° | 175.0° |
| H41 | C32 | C34 | H43 | 41.6° | 65.0° |
| H41 | C32 | N5 | C27 | 39.8° | 35.0° |
| H41 | C32 | C33 | N8 | 55.9° | 60.0° |
| O8 | C33 | N8 | C38 | 2.6° | 0.0° |
| O8 | C33 | N8 | H48 | 177.4° | 179.9° |
| C35 | C34 | H42 | H43 | 117.8° | 120.0° |
| C34 | C35 | N6 | C36 | 179.3° | 179.8° |
| C34 | C35 | N6 | C37 | 179.7° | 180.0° |
| C34 | C35 | N6 | H44 | 0.3° | 0.0° |
| C34 | C35 | C36 | N7 | 179.5° | 180.0° |
| C34 | C35 | C36 | H45 | 0.5° | 0.1° |
| H42 | C34 | C35 | N6 | 45.4° | 25.0° |
| H42 | C34 | C35 | C36 | 133.7° | 154.8° |
| H43 | C34 | C35 | N6 | 164.0° | 145.0° |
| H43 | C34 | C35 | C36 | 15.1° | 34.7° |
| C35 | N6 | C37 | H44 | 180.0° | 180.0° |
| N6 | C35 | C36 | N7 | 0.3° | 0.2° |
| N6 | C35 | C36 | H45 | 179.7° | 179.7° |
| C35 | N6 | C37 | N7 | 0.3° | 0.1° |
| C35 | N6 | C37 | H46 | 179.7° | 179.9° |
| C36 | C35 | N6 | C37 | 0.4° | 0.2° |
| C36 | C35 | N6 | H44 | 179.6° | 179.8° |
| C35 | C36 | N7 | H45 | 180.0° | 179.9° |
| C35 | C36 | N7 | C37 | 0.2° | 0.1° |
| C35 | C36 | N7 | H47 | 179.9° | 179.9° |
| N6 | C37 | N7 | C36 | 0.1° | 0.0° |
| N6 | C37 | N7 | H46 | 180.0° | 179.8° |
| N6 | C37 | N7 | H47 | 179.9° | 179.8° |
| H44 | N6 | C37 | N7 | 179.7° | 179.9° |
| H44 | N6 | C37 | H46 | 0.3° | 0.1° |
| C36 | N7 | C37 | H47 | 180.0° | 179.8° |
| C36 | N7 | C37 | H46 | 179.9° | 179.8° |
| H45 | C36 | N7 | C37 | 179.8° | 179.8° |
| H45 | C36 | N7 | H47 | 0.1° | 0.0° |
| H46 | C37 | N7 | H47 | 0.1° | 0.0° |
| C38 | N8 | H48 | C33 | 180.0° | 179.9° |
| N8 | C38 | C39 | C40 | 124.6° | 120.0° |
| N8 | C38 | C39 | H49 | 118.6° | 120.0° |
| N8 | C38 | C40 | H49 | 118.2° | 120.0° |
| N8 | C38 | C39 | O9 | 3.2° | 0.0° |
| N8 | C38 | C40 | O10 | 64.5° | 65.0° |
| N8 | C38 | C40 | H50 | 175.1° | 175.0° |
| N8 | C38 | C40 | H51 | 55.8° | 55.0° |
| N8 | C38 | C39 | N9 | 177.1° | 180.0° |
| H48 | N8 | C38 | C39 | 105.3° | 25.1° |
| H48 | N8 | C38 | C40 | 18.9° | 95.0° |
| H48 | N8 | C38 | H49 | 136.5° | 145.1° |
| C39 | C38 | C40 | H49 | 116.9° | 120.0° |
| C38 | C39 | O9 | N9 | 179.7° | 180.0° |
| C39 | C38 | C40 | O10 | 60.4° | 55.0° |
| C39 | C38 | C40 | H50 | 59.9° | 65.0° |
| C39 | C38 | C40 | H51 | 179.2° | 175.0° |
| C38 | C39 | N9 | C41 | 175.3° | 180.0° |
| C38 | C39 | N9 | H53 | 4.7° | 0.1° |
| C39 | C38 | N8 | C33 | 74.6° | 155.0° |
| C40 | C38 | C39 | O9 | 121.4° | 120.0° |
| C38 | C40 | O10 | H50 | 120.3° | 120.0° |
| C38 | C40 | O10 | H51 | 120.3° | 120.0° |
| C38 | C40 | H50 | H51 | 119.0° | 120.0° |
| C38 | C40 | O10 | H52 | 180.0° | 180.0° |
| C40 | C38 | N8 | C33 | 161.1° | 85.0° |
| C40 | C38 | C39 | N9 | 58.2° | 60.0° |
| H49 | C38 | C39 | O9 | 121.7° | 120.0° |
| H49 | C38 | C40 | O10 | 177.3° | 175.0° |
| H49 | C38 | C40 | H50 | 57.0° | 55.0° |
| H49 | C38 | C40 | H51 | 62.4° | 65.0° |
| H49 | C38 | N8 | C33 | 43.5° | 35.0° |
| H49 | C38 | C39 | N9 | 58.6° | 60.0° |
| O9 | C39 | N9 | C41 | 5.0° | 0.0° |
| O9 | C39 | N9 | H53 | 175.0° | 180.0° |
| O10 | C40 | H50 | H51 | 119.0° | 120.0° |
| H50 | C40 | O10 | H52 | 59.7° | 60.0° |
| H51 | C40 | O10 | H52 | 59.7° | 60.0° |
| C41 | N9 | H53 | C39 | 180.0° | 179.9° |
| N9 | C41 | C42 | C44 | 127.0° | 120.0° |
| N9 | C41 | C42 | H54 | 116.4° | 120.0° |
| N9 | C41 | C44 | H54 | 117.5° | 120.0° |
| N9 | C41 | C42 | C43 | 179.9° | 61.6° |
| N9 | C41 | C42 | O11 | 60.3° | 58.4° |
| N9 | C41 | C42 | H55 | 59.2° | 178.5° |
| N9 | C41 | C44 | O15 | 53.6° | 5.6° |
| N9 | C41 | C44 | N10 | 125.6° | 174.4° |
| H53 | N9 | C41 | C42 | 5.3° | 94.9° |
| H53 | N9 | C41 | C44 | 132.2° | 25.1° |
| H53 | N9 | C41 | H54 | 110.6° | 145.1° |
| C42 | C41 | C44 | H54 | 116.4° | 120.0° |
| C41 | C42 | C43 | O11 | 119.5° | 120.0° |
| C41 | C42 | C43 | H55 | 120.9° | 120.0° |
| C41 | C42 | O11 | H55 | 118.6° | 120.1° |
| C41 | C42 | C43 | H56 | 180.0° | 66.1° |
| C41 | C42 | C43 | H57 | 60.0° | 174.0° |
| C41 | C42 | C43 | H58 | 60.0° | 54.0° |
| C41 | C42 | O11 | P1 | 126.0° | 120.0° |
| C42 | C41 | C44 | O15 | 72.4° | 114.4° |
| C42 | C41 | N9 | C39 | 174.7° | 85.0° |
| C42 | C41 | C44 | N10 | 108.3° | 65.5° |
| C44 | C41 | C42 | C43 | 53.1° | 178.4° |
| C44 | C41 | C42 | O11 | 172.7° | 61.6° |
| C44 | C41 | C42 | H55 | 67.8° | 58.5° |
| C41 | C44 | O15 | N10 | 179.2° | 180.0° |
| C41 | C44 | N10 | C45 | 176.5° | 174.9° |
| C41 | C44 | N10 | H61 | 3.5° | 5.0° |
| C44 | C41 | N9 | C39 | 47.8° | 155.0° |
| H54 | C41 | C42 | C43 | 63.5° | 58.4° |
| H54 | C41 | C42 | O11 | 56.1° | 178.4° |
| H54 | C41 | C42 | H55 | 175.6° | 61.5° |
| H54 | C41 | C44 | O15 | 171.1° | 125.6° |
| H54 | C41 | N9 | C39 | 69.4° | 35.0° |
| H54 | C41 | C44 | N10 | 8.1° | 54.5° |
| C43 | C42 | O11 | H55 | 118.7° | 120.0° |
| C42 | C43 | H56 | H57 | 120.0° | 120.0° |
| C42 | C43 | H56 | H58 | 120.0° | 120.0° |
| C42 | C43 | H57 | H58 | 120.0° | 120.0° |
| C43 | C42 | O11 | P1 | 111.2° | 120.0° |
| O11 | C42 | C43 | H56 | 60.4° | 53.9° |
| O11 | C42 | C43 | H57 | 179.5° | 66.0° |
| O11 | C42 | C43 | H58 | 59.5° | 174.0° |
| C42 | O11 | P1 | O12 | 49.3° | 55.0° |
| C42 | O11 | P1 | O13 | 70.4° | 65.0° |
| C42 | O11 | P1 | O14 | 169.5° | 174.9° |
| H55 | C42 | C43 | H56 | 59.1° | 174.0° |
| H55 | C42 | C43 | H57 | 60.9° | 54.0° |
| H55 | C42 | C43 | H58 | 179.1° | 66.0° |
| H55 | C42 | O11 | P1 | 7.5° | 0.1° |
| H56 | C43 | H57 | H58 | 120.0° | 120.0° |
| O11 | P1 | O12 | O13 | 113.1° | 120.0° |
| O11 | P1 | O12 | O14 | 112.6° | 120.0° |
| O11 | P1 | O13 | O14 | 112.8° | 120.0° |
| O11 | P1 | O13 | H59 | 112.8° | 60.1° |
| O11 | P1 | O14 | H60 | 112.7° | 180.0° |
| O12 | P1 | O13 | O14 | 134.4° | 120.0° |
| O12 | P1 | O13 | H59 | 0.0° | 179.9° |
| O12 | P1 | O14 | H60 | 0.0° | 60.0° |
| O13 | P1 | O14 | H60 | 134.1° | 60.0° |
| O14 | P1 | O13 | H59 | 134.4° | 60.0° |
| O15 | C44 | N10 | C45 | 2.7° | 5.0° |
| O15 | C44 | N10 | H61 | 177.3° | 175.0° |
| C45 | N10 | H61 | C44 | 180.0° | 180.0° |
| N10 | C45 | C46 | C47 | 122.6° | 120.0° |
| N10 | C45 | C46 | H62 | 119.4° | 120.0° |
| N10 | C45 | C47 | H62 | 118.7° | 120.0° |
| N10 | C45 | C46 | O16 | 97.9° | 0.0° |
| N10 | C45 | C47 | H63 | 180.0° | 60.0° |
| N10 | C45 | C47 | H64 | 60.0° | 180.0° |
| N10 | C45 | C47 | H65 | 60.0° | 60.0° |
| N10 | C45 | C46 | N11 | 46.8° | 180.0° |
| H61 | N10 | C45 | C46 | 72.5° | 25.0° |
| H61 | N10 | C45 | C47 | 50.5° | 95.0° |
| H61 | N10 | C45 | H62 | 168.7° | 144.9° |
| C46 | C45 | C47 | H62 | 118.0° | 120.0° |
| C45 | C46 | O16 | N11 | 33.4° | 179.9° |
| C46 | C45 | C47 | H63 | 56.7° | 60.0° |
| C46 | C45 | C47 | H64 | 176.7° | 60.0° |
| C46 | C45 | C47 | H65 | 63.3° | 180.0° |
| C45 | C46 | N11 | H66 | 90.0° | 0.0° |
| C45 | C46 | N11 | H67 | 90.0° | 180.0° |
| C46 | C45 | N10 | C44 | 107.5° | 155.0° |
| C47 | C45 | C46 | O16 | 139.5° | 120.1° |
| C45 | C47 | H63 | H64 | 120.0° | 120.0° |
| C45 | C47 | H63 | H65 | 120.0° | 119.9° |
| C45 | C47 | H64 | H65 | 120.0° | 119.9° |
| C47 | C45 | N10 | C44 | 129.5° | 85.0° |
| C47 | C45 | C46 | N11 | 169.4° | 60.0° |
| H62 | C45 | C46 | O16 | 21.5° | 119.9° |
| H62 | C45 | C47 | H63 | 61.3° | 180.0° |
| H62 | C45 | C47 | H64 | 58.7° | 60.0° |
| H62 | C45 | C47 | H65 | 178.7° | 60.0° |
| H62 | C45 | N10 | C44 | 11.3° | 35.0° |
| H62 | C45 | C46 | N11 | 72.6° | 60.0° |
| O16 | C46 | N11 | H66 | 90.0° | 180.0° |
| O16 | C46 | N11 | H67 | 90.0° | 0.1° |
| H63 | C47 | H64 | H65 | 120.0° | 120.1° |
| H66 | N11 | H67 | C46 | 90.0° | 180.0° |
