PRD_002450
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| O2 | C4 | doub | 1.21Å | 1.25Å | |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | N1 | sing | 1.46Å | 1.46Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| N2 | C7 | doub | 1.32Å | 1.37Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.54Å | |
| C6 | C10 | doub | 1.39Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | C11 | sing | 1.47Å | 1.49Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.51Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | O3 | doub | 1.21Å | 1.25Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | O4 | doub | 1.21Å | 1.25Å | |
| C14 | O5 | sing | 1.34Å | 1.24Å | |
| O5 | H16 | sing | 0.97Å | 0.95Å | |
| N4 | C15 | sing | 1.46Å | 1.49Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C15 | C23 | sing | 1.51Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.54Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C20 | sing | 1.39Å | 1.33Å | Aromatic |
| C18 | F1 | sing | 1.35Å | 1.36Å | |
| C19 | F2 | sing | 1.35Å | 1.34Å | |
| C19 | C21 | doub | 1.39Å | 1.33Å | Aromatic |
| C20 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | F3 | sing | 1.35Å | 1.38Å | |
| C21 | F4 | sing | 1.35Å | 1.35Å | |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | F5 | sing | 1.35Å | 1.33Å | |
| C23 | O6 | doub | 1.21Å | 1.22Å | |
| N5 | C24 | sing | 1.46Å | 1.47Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C24 | C26 | sing | 1.53Å | 1.53Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | O7 | doub | 1.21Å | 1.23Å | |
| C26 | C27 | sing | 1.51Å | 1.51Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C26 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | doub | 1.38Å | 1.36Å | Aromatic |
| C27 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | H25 | sing | 1.08Å | 1.08Å | |
| C29 | C31 | doub | 1.38Å | 1.42Å | Aromatic |
| C29 | H26 | sing | 1.08Å | 1.08Å | |
| C30 | C32 | doub | 1.38Å | 1.35Å | Aromatic |
| C30 | H27 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.38Å | 1.36Å | Aromatic |
| C31 | H28 | sing | 1.08Å | 1.08Å | |
| C32 | H29 | sing | 1.08Å | 1.08Å | |
| O8 | C34 | doub | 1.21Å | 1.19Å | |
| C35 | C36 | sing | 1.51Å | 1.50Å | |
| C35 | C33 | sing | 1.53Å | 1.56Å | |
| C34 | C37 | sing | 1.51Å | 1.49Å | |
| C34 | C33 | sing | 1.51Å | 1.55Å | |
| O9 | C36 | doub | 1.21Å | 1.25Å | |
| C36 | O10 | sing | 1.34Å | 1.25Å | |
| C33 | N6 | sing | 1.47Å | 1.44Å | |
| N6 | H30 | sing | 0.97Å | 1.00Å | |
| C33 | H31 | sing | 1.09Å | 1.10Å | |
| C35 | H32 | sing | 1.09Å | 1.10Å | |
| C35 | H33 | sing | 1.09Å | 1.10Å | |
| O10 | H34 | sing | 0.97Å | 0.95Å | |
| C37 | H35 | sing | 1.09Å | 1.10Å | |
| C37 | H36 | sing | 1.09Å | 1.10Å | |
| C37 | O11 | sing | 1.45Å | 73.70Å | |
| O11 | C38 | sing | 1.35Å | 0.00Å | |
| C38 | O12 | doub | 1.21Å | 0.00Å | |
| C38 | C39 | sing | 1.48Å | 0.00Å | |
| C39 | C40 | sing | 1.40Å | 0.00Å | Aromatic |
| C40 | C41 | doub | 1.38Å | 0.00Å | Aromatic |
| C41 | C42 | sing | 1.38Å | 0.00Å | Aromatic |
| C42 | C43 | doub | 1.38Å | 0.00Å | Aromatic |
| C43 | C44 | sing | 1.38Å | 0.00Å | Aromatic |
| C44 | C39 | doub | 1.40Å | 0.00Å | Aromatic |
| C41 | H37 | sing | 1.08Å | 0.00Å | |
| C42 | H38 | sing | 1.08Å | 0.00Å | |
| C43 | H39 | sing | 1.08Å | 0.00Å | |
| C44 | C45 | sing | 1.51Å | 0.00Å | |
| C40 | C46 | sing | 1.51Å | 0.00Å | |
| C45 | H40 | sing | 1.09Å | 0.00Å | |
| C45 | H41 | sing | 1.09Å | 0.00Å | |
| C45 | H42 | sing | 1.09Å | 0.00Å | |
| C46 | H43 | sing | 1.09Å | 0.00Å | |
| C46 | H44 | sing | 1.09Å | 0.00Å | |
| C46 | H45 | sing | 1.09Å | 0.00Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| C4 | N3 | sing | 1.35Å | 1.35Å | |
| C12 | N4 | sing | 1.35Å | 1.32Å | |
| C23 | N5 | sing | 1.35Å | 1.31Å | |
| C25 | N6 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.9° | 120.0° |
| O1 | C1 | N1 | 107.8° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.4° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C2 | C1 | N1 | 116.9° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| O2 | C4 | C3 | 116.9° | 120.0° |
| O2 | C4 | N3 | 125.7° | 120.0° |
| C4 | C3 | N1 | 109.0° | 109.5° |
| C4 | C3 | C5 | 107.7° | 109.5° |
| C4 | C3 | H5 | 110.2° | 109.5° |
| C3 | C4 | N3 | 117.4° | 120.0° |
| N1 | C3 | C5 | 108.2° | 109.4° |
| C3 | N1 | H4 | 120.0° | 120.1° |
| N1 | C3 | H5 | 111.3° | 109.5° |
| C3 | N1 | C1 | 120.1° | 120.0° |
| C3 | C5 | C6 | 110.3° | 109.5° |
| C5 | C3 | H5 | 110.3° | 109.5° |
| C3 | C5 | H6 | 109.3° | 109.5° |
| C3 | C5 | H7 | 109.3° | 109.4° |
| C7 | N2 | C8 | 119.0° | 121.7° |
| N2 | C7 | C6 | 121.3° | 120.7° |
| N2 | C7 | H8 | 119.3° | 119.6° |
| N2 | C8 | C9 | 119.9° | 120.8° |
| N2 | C8 | H9 | 120.0° | 119.6° |
| C7 | C6 | C5 | 121.0° | 120.4° |
| C7 | C6 | C10 | 119.3° | 119.2° |
| C6 | C7 | H8 | 119.3° | 119.6° |
| C8 | C9 | C10 | 120.9° | 119.2° |
| C9 | C8 | H9 | 120.0° | 119.6° |
| C8 | C9 | H10 | 119.6° | 120.4° |
| C5 | C6 | C10 | 119.8° | 120.4° |
| C6 | C5 | H6 | 109.3° | 109.5° |
| C6 | C5 | H7 | 109.3° | 109.5° |
| C6 | C10 | C9 | 119.6° | 118.4° |
| C6 | C10 | H11 | 120.2° | 120.8° |
| C10 | C9 | H10 | 119.6° | 120.4° |
| C9 | C10 | H11 | 120.2° | 120.8° |
| H4 | N1 | C1 | 119.9° | 119.9° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| C11 | N3 | H12 | 118.3° | 120.0° |
| N3 | C11 | C12 | 110.4° | 109.4° |
| N3 | C11 | C13 | 109.5° | 109.4° |
| N3 | C11 | H13 | 109.1° | 109.5° |
| C11 | N3 | C4 | 123.4° | 120.0° |
| H12 | N3 | C4 | 118.3° | 120.0° |
| C12 | C11 | C13 | 110.4° | 109.5° |
| C12 | C11 | H13 | 108.7° | 109.5° |
| C11 | C12 | O3 | 122.6° | 120.0° |
| C11 | C12 | N4 | 110.1° | 120.0° |
| C13 | C11 | H13 | 108.8° | 109.5° |
| C11 | C13 | C14 | 112.2° | 109.4° |
| C11 | C13 | H14 | 108.8° | 109.5° |
| C11 | C13 | H15 | 108.8° | 109.5° |
| O3 | C12 | N4 | 127.3° | 120.0° |
| C14 | C13 | H14 | 108.8° | 109.5° |
| C14 | C13 | H15 | 108.8° | 109.5° |
| C13 | C14 | O4 | 120.0° | 120.1° |
| C13 | C14 | O5 | 118.4° | 119.9° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| O4 | C14 | O5 | 121.5° | 120.0° |
| C14 | O5 | H16 | 109.5° | 117.0° |
| C15 | N4 | H17 | 120.9° | 120.0° |
| N4 | C15 | C23 | 106.7° | 109.5° |
| N4 | C15 | C16 | 109.4° | 109.5° |
| N4 | C15 | H18 | 111.3° | 109.5° |
| C15 | N4 | C12 | 118.2° | 120.0° |
| H17 | N4 | C12 | 120.9° | 120.0° |
| C23 | C15 | C16 | 107.9° | 109.5° |
| C23 | C15 | H18 | 110.6° | 109.5° |
| C15 | C23 | O6 | 123.2° | 120.1° |
| C15 | C23 | N5 | 115.3° | 120.0° |
| C16 | C15 | H18 | 110.8° | 109.5° |
| C15 | C16 | C17 | 110.5° | 109.5° |
| C15 | C16 | H19 | 109.2° | 109.5° |
| C15 | C16 | H20 | 109.2° | 109.5° |
| C17 | C16 | H19 | 109.2° | 109.5° |
| C17 | C16 | H20 | 109.2° | 109.5° |
| C16 | C17 | C19 | 121.4° | 120.0° |
| C16 | C17 | C18 | 121.3° | 120.0° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| C19 | C17 | C18 | 117.3° | 120.1° |
| C17 | C19 | F2 | 118.0° | 120.0° |
| C17 | C19 | C21 | 122.3° | 120.0° |
| C17 | C18 | C20 | 120.1° | 120.0° |
| C17 | C18 | F1 | 121.9° | 120.0° |
| C20 | C18 | F1 | 118.0° | 120.0° |
| C18 | C20 | C22 | 121.5° | 120.0° |
| C18 | C20 | F3 | 118.8° | 120.1° |
| F2 | C19 | C21 | 119.8° | 120.0° |
| C19 | C21 | F4 | 120.6° | 120.0° |
| C19 | C21 | C22 | 119.1° | 120.0° |
| C22 | C20 | F3 | 119.6° | 120.0° |
| C20 | C22 | C21 | 119.7° | 119.9° |
| C20 | C22 | F5 | 118.5° | 120.1° |
| F4 | C21 | C22 | 120.3° | 120.0° |
| C21 | C22 | F5 | 121.9° | 120.1° |
| O6 | C23 | N5 | 121.5° | 120.0° |
| C24 | N5 | H21 | 121.8° | 120.0° |
| N5 | C24 | C25 | 109.3° | 109.4° |
| N5 | C24 | C26 | 112.1° | 109.4° |
| N5 | C24 | H22 | 108.3° | 109.5° |
| C24 | N5 | C23 | 116.4° | 120.0° |
| H21 | N5 | C23 | 121.8° | 120.0° |
| C25 | C24 | C26 | 111.9° | 109.5° |
| C25 | C24 | H22 | 107.5° | 109.5° |
| C24 | C25 | O7 | 122.4° | 120.0° |
| C24 | C25 | N6 | 113.0° | 120.0° |
| C26 | C24 | H22 | 107.5° | 109.5° |
| C24 | C26 | C27 | 113.8° | 109.5° |
| C24 | C26 | H23 | 108.4° | 109.5° |
| C24 | C26 | H24 | 108.4° | 109.5° |
| O7 | C25 | N6 | 124.6° | 120.0° |
| C27 | C26 | H23 | 108.4° | 109.5° |
| C27 | C26 | H24 | 108.4° | 109.5° |
| C26 | C27 | C28 | 120.9° | 120.0° |
| C26 | C27 | C29 | 121.3° | 120.0° |
| H23 | C26 | H24 | 109.5° | 109.5° |
| C28 | C27 | C29 | 117.8° | 120.0° |
| C27 | C28 | C30 | 122.3° | 120.0° |
| C27 | C28 | H25 | 118.9° | 120.0° |
| C27 | C29 | C31 | 119.9° | 120.0° |
| C27 | C29 | H26 | 120.1° | 120.0° |
| C30 | C28 | H25 | 118.9° | 120.0° |
| C28 | C30 | C32 | 119.6° | 120.0° |
| C28 | C30 | H27 | 120.2° | 120.0° |
| C31 | C29 | H26 | 120.1° | 120.0° |
| C29 | C31 | C32 | 120.8° | 120.0° |
| C29 | C31 | H28 | 119.6° | 120.0° |
| C32 | C30 | H27 | 120.2° | 120.0° |
| C30 | C32 | C31 | 119.6° | 120.0° |
| C30 | C32 | H29 | 120.2° | 120.0° |
| C32 | C31 | H28 | 119.6° | 120.1° |
| C31 | C32 | H29 | 120.2° | 120.0° |
| O8 | C34 | C37 | 122.2° | 120.0° |
| O8 | C34 | C33 | 121.4° | 120.0° |
| C36 | C35 | C33 | 111.4° | 109.5° |
| C35 | C36 | O9 | 119.3° | 120.0° |
| C35 | C36 | O10 | 121.4° | 120.0° |
| C36 | C35 | H32 | 109.0° | 109.5° |
| C36 | C35 | H33 | 109.0° | 109.5° |
| C35 | C33 | C34 | 108.3° | 109.5° |
| C35 | C33 | N6 | 110.7° | 109.5° |
| C35 | C33 | H31 | 107.3° | 109.5° |
| C33 | C35 | H32 | 109.0° | 109.5° |
| C33 | C35 | H33 | 109.0° | 109.5° |
| C37 | C34 | C33 | 116.4° | 120.0° |
| C34 | C37 | H35 | 115.7° | 109.5° |
| C34 | C37 | H36 | 115.7° | 109.5° |
| C34 | C37 | O11 | 82.6° | 109.5° |
| C34 | C33 | N6 | 114.1° | 109.4° |
| C34 | C33 | H31 | 107.4° | 109.5° |
| O9 | C36 | O10 | 119.3° | 120.0° |
| C36 | O10 | H34 | 109.5° | 117.0° |
| C33 | N6 | H30 | 118.3° | 120.0° |
| N6 | C33 | H31 | 108.8° | 109.5° |
| C33 | N6 | C25 | 123.4° | 120.0° |
| H30 | N6 | C25 | 118.3° | 120.0° |
| H32 | C35 | H33 | 109.5° | 109.4° |
| H35 | C37 | H36 | 109.4° | 109.4° |
| H35 | C37 | O11 | 115.7° | 109.5° |
| H36 | C37 | O11 | 115.7° | 109.5° |
| C37 | O11 | C38 | 90.0° | 117.0° |
| O11 | C38 | O12 | 90.0° | 120.0° |
| O11 | C38 | C39 | 90.0° | 120.0° |
| O12 | C38 | C39 | 90.0° | 120.0° |
| C38 | C39 | C40 | 90.0° | 120.1° |
| C38 | C39 | C44 | 90.0° | 120.2° |
| C39 | C40 | C41 | 90.0° | 119.9° |
| C40 | C39 | C44 | 90.0° | 119.7° |
| C39 | C40 | C46 | 90.0° | 120.1° |
| C40 | C41 | C42 | 90.0° | 120.1° |
| C40 | C41 | H37 | 90.0° | 120.0° |
| C41 | C40 | C46 | 90.0° | 120.1° |
| C41 | C42 | C43 | 90.0° | 120.3° |
| C42 | C41 | H37 | 90.0° | 119.9° |
| C41 | C42 | H38 | 90.0° | 119.8° |
| C42 | C43 | C44 | 90.0° | 120.1° |
| C43 | C42 | H38 | 90.0° | 119.8° |
| C42 | C43 | H39 | 90.0° | 119.9° |
| C43 | C44 | C39 | 90.0° | 119.9° |
| C44 | C43 | H39 | 90.0° | 120.0° |
| C43 | C44 | C45 | 90.0° | 120.1° |
| C39 | C44 | C45 | 90.0° | 120.0° |
| C44 | C45 | H40 | 90.0° | 109.5° |
| C44 | C45 | H41 | 90.0° | 109.5° |
| C44 | C45 | H42 | 90.0° | 109.4° |
| C40 | C46 | H43 | 90.0° | 109.5° |
| C40 | C46 | H44 | 90.0° | 109.5° |
| C40 | C46 | H45 | 90.0° | 109.5° |
| H40 | C45 | H41 | 90.0° | 109.5° |
| H40 | C45 | H42 | 90.0° | 109.5° |
| H41 | C45 | H42 | 90.0° | 109.5° |
| H43 | C46 | H44 | 90.0° | 109.5° |
| H43 | C46 | H45 | 90.0° | 109.4° |
| H44 | C46 | H45 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 134.7° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 0.1° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 41.2° | 0.1° |
| O1 | C1 | N1 | H4 | 138.8° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 119.9° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 178.7° | 179.7° |
| C2 | C1 | N1 | H4 | 1.3° | 0.3° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 134.6° | 179.7° |
| H2 | C2 | C1 | N1 | 105.3° | 59.7° |
| H3 | C2 | C1 | N1 | 14.6° | 60.3° |
| O2 | C4 | C3 | N3 | 179.5° | 179.9° |
| O2 | C4 | C3 | N1 | 28.9° | 19.9° |
| O2 | C4 | C3 | C5 | 88.3° | 100.0° |
| O2 | C4 | C3 | H5 | 151.4° | 140.0° |
| O2 | C4 | N3 | C11 | 1.1° | 5.0° |
| O2 | C4 | N3 | H12 | 178.9° | 175.1° |
| C4 | C3 | N1 | C5 | 116.8° | 120.0° |
| C4 | C3 | N1 | H5 | 121.8° | 120.0° |
| C4 | C3 | C5 | H5 | 120.3° | 120.0° |
| C4 | C3 | C5 | C6 | 164.7° | 175.0° |
| C4 | C3 | N1 | H4 | 75.1° | 120.0° |
| C4 | C3 | C5 | H6 | 44.6° | 65.0° |
| C4 | C3 | C5 | H7 | 75.1° | 55.0° |
| C3 | C4 | N3 | C11 | 178.3° | 175.1° |
| C3 | C4 | N3 | H12 | 1.7° | 4.8° |
| C4 | C3 | N1 | C1 | 104.9° | 59.9° |
| N1 | C3 | C5 | H5 | 122.0° | 120.0° |
| N1 | C3 | C5 | C6 | 47.0° | 65.0° |
| C3 | N1 | H4 | C1 | 180.0° | 179.9° |
| N1 | C3 | C5 | H6 | 73.1° | 55.0° |
| N1 | C3 | C5 | H7 | 167.2° | 175.0° |
| N1 | C3 | C4 | N3 | 151.6° | 160.0° |
| C3 | C5 | C6 | C7 | 47.0° | 89.7° |
| C3 | C5 | C6 | H6 | 120.1° | 120.0° |
| C3 | C5 | C6 | H7 | 120.1° | 120.0° |
| C3 | C5 | C6 | C10 | 133.1° | 90.0° |
| C5 | C3 | N1 | H4 | 41.7° | 120.0° |
| C3 | C5 | H6 | H7 | 119.6° | 120.0° |
| C5 | C3 | N1 | C1 | 138.3° | 60.0° |
| C5 | C3 | C4 | N3 | 91.2° | 80.1° |
| N2 | C7 | C6 | H8 | 180.0° | 179.9° |
| C7 | N2 | C8 | C9 | 0.2° | 0.0° |
| N2 | C7 | C6 | C5 | 179.3° | 180.0° |
| N2 | C7 | C6 | C10 | 0.7° | 0.3° |
| C7 | N2 | C8 | H9 | 179.8° | 180.0° |
| C8 | N2 | C7 | C6 | 0.9° | 0.0° |
| N2 | C8 | C9 | H9 | 180.0° | 180.0° |
| N2 | C8 | C9 | C10 | 0.8° | 0.2° |
| C8 | N2 | C7 | H8 | 179.1° | 179.9° |
| N2 | C8 | C9 | H10 | 179.2° | 180.0° |
| C7 | C6 | C5 | C10 | 179.9° | 179.7° |
| C7 | C6 | C10 | C9 | 0.2° | 0.5° |
| C7 | C6 | C5 | H6 | 167.1° | 150.3° |
| C7 | C6 | C5 | H7 | 73.2° | 30.3° |
| C7 | C6 | C10 | H11 | 179.8° | 179.7° |
| C8 | C9 | C10 | C6 | 1.0° | 0.4° |
| C8 | C9 | C10 | H10 | 180.0° | 179.8° |
| C8 | C9 | C10 | H11 | 179.1° | 179.8° |
| C5 | C6 | C10 | C9 | 179.7° | 179.8° |
| C6 | C5 | C3 | H5 | 74.9° | 55.0° |
| C6 | C5 | H6 | H7 | 119.6° | 120.0° |
| C5 | C6 | C7 | H8 | 0.7° | 0.1° |
| C5 | C6 | C10 | H11 | 0.3° | 0.0° |
| C6 | C10 | C9 | H11 | 180.0° | 179.8° |
| C10 | C6 | C5 | H6 | 13.0° | 30.0° |
| C10 | C6 | C5 | H7 | 106.8° | 150.0° |
| C10 | C6 | C7 | H8 | 179.3° | 179.8° |
| C6 | C10 | C9 | H10 | 179.1° | 179.8° |
| C10 | C9 | C8 | H9 | 179.2° | 179.8° |
| H4 | N1 | C3 | H5 | 163.1° | 0.0° |
| H5 | C3 | C5 | H6 | 164.9° | 175.0° |
| H5 | C3 | C5 | H7 | 45.2° | 65.0° |
| H5 | C3 | N1 | C1 | 17.0° | 180.0° |
| H5 | C3 | C4 | N3 | 29.2° | 40.0° |
| H9 | C8 | C9 | H10 | 0.8° | 0.0° |
| H10 | C9 | C10 | H11 | 0.9° | 0.0° |
| C11 | N3 | H12 | C4 | 180.0° | 179.9° |
| N3 | C11 | C12 | C13 | 121.2° | 119.9° |
| N3 | C11 | C12 | H13 | 119.5° | 120.0° |
| N3 | C11 | C13 | H13 | 119.1° | 120.0° |
| N3 | C11 | C12 | O3 | 49.3° | 0.0° |
| N3 | C11 | C13 | C14 | 70.7° | 65.9° |
| N3 | C11 | C13 | H14 | 49.7° | 54.2° |
| N3 | C11 | C13 | H15 | 168.9° | 174.2° |
| N3 | C11 | C12 | N4 | 133.0° | 180.0° |
| H12 | N3 | C11 | C12 | 86.8° | 63.3° |
| H12 | N3 | C11 | C13 | 35.0° | 56.7° |
| H12 | N3 | C11 | H13 | 153.9° | 176.7° |
| C12 | C11 | C13 | H13 | 119.2° | 120.0° |
| C11 | C12 | O3 | N4 | 177.3° | 180.0° |
| C12 | C11 | C13 | C14 | 167.6° | 174.2° |
| C12 | C11 | C13 | H14 | 72.0° | 65.8° |
| C12 | C11 | C13 | H15 | 47.2° | 54.2° |
| C11 | C12 | N4 | C15 | 171.3° | 180.0° |
| C11 | C12 | N4 | H17 | 8.6° | 0.0° |
| C12 | C11 | N3 | C4 | 93.2° | 116.6° |
| C13 | C11 | C12 | O3 | 71.9° | 119.9° |
| C11 | C13 | C14 | H14 | 120.4° | 120.0° |
| C11 | C13 | C14 | H15 | 120.4° | 119.9° |
| C11 | C13 | H14 | H15 | 118.8° | 120.0° |
| C11 | C13 | C14 | O4 | 23.3° | 5.8° |
| C11 | C13 | C14 | O5 | 156.0° | 174.3° |
| C13 | C11 | N3 | C4 | 145.0° | 123.5° |
| C13 | C11 | C12 | N4 | 105.8° | 60.1° |
| H13 | C11 | C12 | O3 | 168.8° | 120.0° |
| H13 | C11 | C13 | C14 | 48.5° | 54.2° |
| H13 | C11 | C13 | H14 | 168.9° | 174.2° |
| H13 | C11 | C13 | H15 | 71.9° | 65.8° |
| H13 | C11 | N3 | C4 | 26.1° | 3.4° |
| H13 | C11 | C12 | N4 | 13.5° | 60.0° |
| O3 | C12 | N4 | C15 | 6.2° | 0.0° |
| O3 | C12 | N4 | H17 | 173.8° | 180.0° |
| C14 | C13 | H14 | H15 | 118.8° | 120.0° |
| C13 | C14 | O4 | O5 | 179.3° | 180.0° |
| C13 | C14 | O5 | H16 | 179.3° | 179.9° |
| H14 | C13 | C14 | O4 | 143.7° | 125.8° |
| H14 | C13 | C14 | O5 | 35.6° | 54.2° |
| H15 | C13 | C14 | O4 | 97.1° | 114.2° |
| H15 | C13 | C14 | O5 | 83.6° | 65.8° |
| O4 | C14 | O5 | H16 | 0.0° | 0.1° |
| C15 | N4 | H17 | C12 | 180.0° | 180.0° |
| N4 | C15 | C23 | C16 | 117.5° | 120.0° |
| N4 | C15 | C23 | H18 | 121.3° | 120.0° |
| N4 | C15 | C16 | H18 | 123.1° | 120.0° |
| N4 | C15 | C16 | C17 | 61.8° | 65.0° |
| N4 | C15 | C16 | H19 | 58.3° | 55.0° |
| N4 | C15 | C16 | H20 | 178.0° | 175.0° |
| N4 | C15 | C23 | O6 | 5.3° | 0.0° |
| N4 | C15 | C23 | N5 | 175.6° | 180.0° |
| H17 | N4 | C15 | C23 | 40.9° | 25.0° |
| H17 | N4 | C15 | C16 | 75.5° | 95.0° |
| H17 | N4 | C15 | H18 | 161.7° | 145.0° |
| C23 | C15 | C16 | H18 | 121.2° | 120.0° |
| C23 | C15 | C16 | C17 | 177.6° | 175.0° |
| C23 | C15 | C16 | H19 | 57.4° | 65.0° |
| C23 | C15 | C16 | H20 | 62.3° | 55.0° |
| C15 | C23 | O6 | N5 | 179.0° | 180.0° |
| C15 | C23 | N5 | C24 | 179.2° | 180.0° |
| C15 | C23 | N5 | H21 | 0.8° | 0.0° |
| C23 | C15 | N4 | C12 | 139.1° | 155.0° |
| C15 | C16 | C17 | H19 | 120.1° | 120.0° |
| C15 | C16 | C17 | H20 | 120.2° | 120.0° |
| C15 | C16 | H19 | H20 | 119.5° | 120.0° |
| C15 | C16 | C17 | C19 | 70.3° | 90.0° |
| C15 | C16 | C17 | C18 | 112.2° | 89.7° |
| C16 | C15 | C23 | O6 | 112.1° | 120.0° |
| C16 | C15 | N4 | C12 | 104.5° | 85.0° |
| C16 | C15 | C23 | N5 | 67.0° | 60.0° |
| H18 | C15 | C16 | C17 | 61.3° | 55.0° |
| H18 | C15 | C16 | H19 | 178.6° | 175.0° |
| H18 | C15 | C16 | H20 | 58.9° | 65.0° |
| H18 | C15 | C23 | O6 | 126.6° | 120.0° |
| H18 | C15 | N4 | C12 | 18.3° | 35.0° |
| H18 | C15 | C23 | N5 | 54.3° | 60.0° |
| C17 | C16 | H19 | H20 | 119.5° | 120.0° |
| C16 | C17 | C19 | C18 | 177.6° | 179.8° |
| C16 | C17 | C18 | C20 | 178.8° | 180.0° |
| C16 | C17 | C18 | F1 | 2.3° | 0.0° |
| C16 | C17 | C19 | F2 | 1.4° | 0.0° |
| C16 | C17 | C19 | C21 | 178.2° | 180.0° |
| H19 | C16 | C17 | C19 | 169.6° | 30.0° |
| H19 | C16 | C17 | C18 | 7.9° | 150.2° |
| H20 | C16 | C17 | C19 | 49.8° | 150.0° |
| H20 | C16 | C17 | C18 | 127.6° | 30.3° |
| C19 | C17 | C18 | C20 | 1.2° | 0.2° |
| C19 | C17 | C18 | F1 | 179.9° | 179.7° |
| C17 | C19 | F2 | C21 | 179.6° | 180.0° |
| C17 | C19 | C21 | F4 | 179.8° | 180.0° |
| C17 | C19 | C21 | C22 | 0.8° | 0.0° |
| C17 | C18 | C20 | F1 | 179.0° | 179.9° |
| C18 | C17 | C19 | F2 | 179.0° | 179.7° |
| C18 | C17 | C19 | C21 | 0.6° | 0.2° |
| C17 | C18 | C20 | C22 | 0.4° | 0.1° |
| C17 | C18 | C20 | F3 | 179.5° | 179.9° |
| C18 | C20 | C22 | F3 | 179.2° | 180.0° |
| C18 | C20 | C22 | C21 | 1.1° | 0.3° |
| C18 | C20 | C22 | F5 | 180.0° | 179.9° |
| F1 | C18 | C20 | C22 | 179.4° | 180.0° |
| F1 | C18 | C20 | F3 | 1.5° | 0.0° |
| F2 | C19 | C21 | F4 | 0.5° | 0.0° |
| F2 | C19 | C21 | C22 | 179.6° | 180.0° |
| C19 | C21 | C22 | C20 | 1.7° | 0.3° |
| C19 | C21 | F4 | C22 | 179.0° | 180.0° |
| C19 | C21 | C22 | F5 | 179.5° | 180.0° |
| C20 | C22 | C21 | F4 | 179.3° | 179.7° |
| C20 | C22 | C21 | F5 | 178.8° | 179.7° |
| F3 | C20 | C22 | C21 | 178.1° | 179.7° |
| F3 | C20 | C22 | F5 | 0.8° | 0.0° |
| F4 | C21 | C22 | F5 | 0.5° | 0.0° |
| O6 | C23 | N5 | C24 | 0.1° | 0.0° |
| O6 | C23 | N5 | H21 | 179.9° | 180.0° |
| C24 | N5 | H21 | C23 | 180.0° | 180.0° |
| N5 | C24 | C25 | C26 | 124.8° | 119.9° |
| N5 | C24 | C25 | H22 | 117.3° | 120.1° |
| N5 | C24 | C26 | H22 | 118.9° | 120.0° |
| N5 | C24 | C25 | O7 | 11.1° | 0.0° |
| N5 | C24 | C26 | C27 | 44.7° | 65.0° |
| N5 | C24 | C26 | H23 | 165.3° | 55.0° |
| N5 | C24 | C26 | H24 | 76.0° | 175.0° |
| N5 | C24 | C25 | N6 | 168.5° | 179.9° |
| H21 | N5 | C24 | C25 | 53.2° | 25.0° |
| H21 | N5 | C24 | C26 | 71.5° | 95.0° |
| H21 | N5 | C24 | H22 | 170.0° | 145.0° |
| C25 | C24 | C26 | H22 | 117.8° | 120.0° |
| C24 | C25 | O7 | N6 | 179.5° | 179.9° |
| C25 | C24 | C26 | C27 | 78.6° | 175.0° |
| C25 | C24 | C26 | H23 | 42.0° | 65.0° |
| C25 | C24 | C26 | H24 | 160.7° | 55.0° |
| C24 | C25 | N6 | C33 | 172.3° | 175.0° |
| C24 | C25 | N6 | H30 | 7.6° | 5.0° |
| C25 | C24 | N5 | C23 | 126.8° | 155.0° |
| C26 | C24 | C25 | O7 | 113.7° | 120.0° |
| C24 | C26 | C27 | H23 | 120.6° | 120.0° |
| C24 | C26 | C27 | H24 | 120.6° | 120.0° |
| C24 | C26 | H23 | H24 | 118.0° | 120.0° |
| C24 | C26 | C27 | C28 | 68.6° | 90.0° |
| C24 | C26 | C27 | C29 | 113.0° | 90.2° |
| C26 | C24 | N5 | C23 | 108.5° | 85.0° |
| C26 | C24 | C25 | N6 | 66.7° | 60.0° |
| H22 | C24 | C25 | O7 | 128.4° | 120.0° |
| H22 | C24 | C26 | C27 | 163.6° | 55.0° |
| H22 | C24 | C26 | H23 | 75.8° | 175.0° |
| H22 | C24 | C26 | H24 | 42.9° | 65.0° |
| H22 | C24 | N5 | C23 | 10.0° | 35.0° |
| H22 | C24 | C25 | N6 | 51.1° | 60.0° |
| O7 | C25 | N6 | C33 | 7.2° | 5.1° |
| O7 | C25 | N6 | H30 | 172.8° | 175.0° |
| C27 | C26 | H23 | H24 | 118.0° | 120.0° |
| C26 | C27 | C28 | C29 | 178.5° | 179.8° |
| C26 | C27 | C28 | C30 | 179.4° | 180.0° |
| C26 | C27 | C28 | H25 | 0.6° | 0.1° |
| C26 | C27 | C29 | C31 | 178.3° | 180.0° |
| C26 | C27 | C29 | H26 | 1.7° | 0.2° |
| H23 | C26 | C27 | C28 | 52.1° | 30.0° |
| H23 | C26 | C27 | C29 | 126.4° | 149.8° |
| H24 | C26 | C27 | C28 | 170.8° | 150.0° |
| H24 | C26 | C27 | C29 | 7.6° | 29.8° |
| C27 | C28 | C30 | H25 | 180.0° | 179.9° |
| C28 | C27 | C29 | C31 | 0.2° | 0.2° |
| C28 | C27 | C29 | H26 | 179.8° | 179.7° |
| C27 | C28 | C30 | C32 | 1.1° | 0.0° |
| C27 | C28 | C30 | H27 | 178.9° | 179.9° |
| C29 | C27 | C28 | C30 | 0.8° | 0.2° |
| C29 | C27 | C28 | H25 | 179.1° | 179.8° |
| C27 | C29 | C31 | H26 | 180.0° | 179.8° |
| C27 | C29 | C31 | C32 | 1.1° | 0.0° |
| C27 | C29 | C31 | H28 | 179.0° | 179.9° |
| C28 | C30 | C32 | H27 | 180.0° | 179.9° |
| C28 | C30 | C32 | C31 | 0.3° | 0.3° |
| C28 | C30 | C32 | H29 | 179.7° | 179.9° |
| H25 | C28 | C30 | C32 | 178.8° | 180.0° |
| H25 | C28 | C30 | H27 | 1.2° | 0.1° |
| C29 | C31 | C32 | C30 | 0.8° | 0.3° |
| C29 | C31 | C32 | H28 | 180.0° | 180.0° |
| C29 | C31 | C32 | H29 | 179.2° | 179.9° |
| H26 | C29 | C31 | C32 | 178.9° | 179.9° |
| H26 | C29 | C31 | H28 | 1.1° | 0.1° |
| C30 | C32 | C31 | H29 | 180.0° | 179.8° |
| C30 | C32 | C31 | H28 | 179.2° | 179.7° |
| H27 | C30 | C32 | C31 | 179.7° | 179.8° |
| H27 | C30 | C32 | H29 | 0.3° | 0.0° |
| H28 | C31 | C32 | H29 | 0.8° | 0.1° |
| O8 | C34 | C33 | C35 | 35.8° | 105.0° |
| O8 | C34 | C37 | C33 | 178.8° | 179.9° |
| O8 | C34 | C33 | N6 | 159.5° | 15.0° |
| O8 | C34 | C33 | H31 | 79.8° | 135.0° |
| O8 | C34 | C37 | H35 | 135.1° | 120.1° |
| O8 | C34 | C37 | H36 | 95.0° | 120.0° |
| O8 | C34 | C37 | O11 | 20.0° | 0.1° |
| C36 | C35 | C33 | H32 | 120.3° | 120.0° |
| C36 | C35 | C33 | H33 | 120.3° | 120.0° |
| C36 | C35 | C33 | C34 | 157.7° | 174.2° |
| C35 | C36 | O9 | O10 | 179.7° | 180.0° |
| C36 | C35 | C33 | N6 | 76.5° | 65.8° |
| C36 | C35 | C33 | H31 | 42.0° | 54.2° |
| C36 | C35 | H32 | H33 | 119.1° | 120.0° |
| C35 | C36 | O10 | H34 | 179.7° | 180.0° |
| C35 | C33 | C34 | C37 | 143.0° | 75.0° |
| C35 | C33 | C34 | N6 | 123.7° | 120.0° |
| C35 | C33 | C34 | H31 | 115.6° | 120.0° |
| C33 | C35 | C36 | O9 | 151.9° | 4.6° |
| C33 | C35 | C36 | O10 | 28.5° | 175.4° |
| C35 | C33 | N6 | H31 | 117.7° | 120.0° |
| C35 | C33 | N6 | H30 | 52.6° | 21.5° |
| C33 | C35 | H32 | H33 | 119.1° | 120.0° |
| C35 | C33 | N6 | C25 | 127.4° | 158.5° |
| C37 | C34 | C33 | N6 | 19.3° | 165.0° |
| C37 | C34 | C33 | H31 | 101.4° | 45.1° |
| C34 | C37 | H35 | H36 | 132.9° | 120.0° |
| C34 | C37 | H35 | O11 | 94.2° | 120.0° |
| C34 | C37 | H36 | O11 | 94.2° | 120.0° |
| C34 | C37 | O11 | C38 | 90.0° | 180.0° |
| C34 | C33 | N6 | H31 | 119.9° | 120.0° |
| C34 | C33 | N6 | H30 | 69.9° | 98.5° |
| C34 | C33 | C35 | H32 | 37.4° | 65.8° |
| C34 | C33 | C35 | H33 | 82.0° | 54.2° |
| C33 | C34 | C37 | H35 | 43.7° | 60.0° |
| C33 | C34 | C37 | H36 | 86.2° | 59.9° |
| C33 | C34 | C37 | O11 | 158.8° | 180.0° |
| C34 | C33 | N6 | C25 | 110.2° | 81.5° |
| O9 | C36 | C35 | H32 | 87.9° | 115.4° |
| O9 | C36 | C35 | H33 | 31.6° | 124.6° |
| O9 | C36 | O10 | H34 | 0.0° | 0.0° |
| O10 | C36 | C35 | H32 | 91.8° | 64.6° |
| O10 | C36 | C35 | H33 | 148.8° | 55.3° |
| C33 | N6 | H30 | C25 | 180.0° | 179.9° |
| N6 | C33 | C35 | H32 | 163.2° | 54.2° |
| N6 | C33 | C35 | H33 | 43.8° | 174.2° |
| H30 | N6 | C33 | H31 | 170.2° | 141.5° |
| H31 | C33 | C35 | H32 | 78.2° | 174.2° |
| H31 | C33 | C35 | H33 | 162.3° | 65.8° |
| H31 | C33 | N6 | C25 | 9.8° | 38.5° |
| H35 | C37 | H36 | O11 | 132.9° | 120.0° |
| H35 | C37 | O11 | C38 | 90.0° | 60.0° |
| H36 | C37 | O11 | C38 | 90.0° | 60.0° |
| C37 | O11 | C38 | O12 | 90.0° | 0.0° |
| C37 | O11 | C38 | C39 | 90.0° | 180.0° |
| O11 | C38 | O12 | C39 | 90.0° | 180.0° |
| O11 | C38 | C39 | C40 | 90.0° | 90.0° |
| O11 | C38 | C39 | C44 | 90.0° | 89.7° |
| O12 | C38 | C39 | C40 | 90.0° | 90.0° |
| O12 | C38 | C39 | C44 | 90.0° | 90.3° |
| C38 | C39 | C40 | C44 | 90.0° | 179.8° |
| C38 | C39 | C40 | C41 | 90.0° | 179.9° |
| C38 | C39 | C44 | C43 | 90.0° | 179.7° |
| C38 | C39 | C44 | C45 | 90.0° | 0.3° |
| C38 | C39 | C40 | C46 | 90.0° | 0.0° |
| C39 | C40 | C41 | C46 | 90.0° | 179.9° |
| C39 | C40 | C41 | C42 | 90.0° | 0.1° |
| C40 | C39 | C44 | C43 | 90.0° | 0.5° |
| C39 | C40 | C41 | H37 | 90.0° | 180.0° |
| C40 | C39 | C44 | C45 | 90.0° | 180.0° |
| C39 | C40 | C46 | H43 | 90.0° | 89.9° |
| C39 | C40 | C46 | H44 | 90.0° | 150.0° |
| C39 | C40 | C46 | H45 | 90.0° | 30.1° |
| C40 | C41 | C42 | H37 | 90.0° | 179.9° |
| C40 | C41 | C42 | C43 | 90.0° | 0.0° |
| C41 | C40 | C39 | C44 | 90.0° | 0.2° |
| C40 | C41 | C42 | H38 | 90.0° | 179.9° |
| C41 | C40 | C46 | H43 | 90.0° | 90.0° |
| C41 | C40 | C46 | H44 | 90.0° | 30.1° |
| C41 | C40 | C46 | H45 | 90.0° | 150.0° |
| C41 | C42 | C43 | H38 | 90.0° | 180.0° |
| C41 | C42 | C43 | C44 | 90.0° | 0.3° |
| C41 | C42 | C43 | H39 | 90.0° | 180.0° |
| C42 | C41 | C40 | C46 | 90.0° | 180.0° |
| C42 | C43 | C44 | H39 | 90.0° | 179.7° |
| C42 | C43 | C44 | C39 | 90.0° | 0.6° |
| C43 | C42 | C41 | H37 | 90.0° | 180.0° |
| C42 | C43 | C44 | C45 | 90.0° | 180.0° |
| C43 | C44 | C39 | C45 | 90.0° | 179.5° |
| C44 | C43 | C42 | H38 | 90.0° | 179.7° |
| C43 | C44 | C45 | H40 | 90.0° | 90.0° |
| C43 | C44 | C45 | H41 | 90.0° | 150.0° |
| C43 | C44 | C45 | H42 | 90.0° | 30.0° |
| C39 | C44 | C43 | H39 | 90.0° | 179.7° |
| C44 | C39 | C40 | C46 | 90.0° | 179.8° |
| C39 | C44 | C45 | H40 | 90.0° | 90.6° |
| C39 | C44 | C45 | H41 | 90.0° | 29.5° |
| C39 | C44 | C45 | H42 | 90.0° | 149.5° |
| H37 | C41 | C42 | H38 | 90.0° | 0.0° |
| H37 | C41 | C40 | C46 | 90.0° | 0.0° |
| H38 | C42 | C43 | H39 | 90.0° | 0.0° |
| H39 | C43 | C44 | C45 | 90.0° | 0.3° |
| C44 | C45 | H40 | H41 | 90.0° | 120.0° |
| C44 | C45 | H40 | H42 | 90.0° | 119.9° |
| C44 | C45 | H41 | H42 | 90.0° | 120.0° |
| C40 | C46 | H43 | H44 | 90.0° | 120.1° |
| C40 | C46 | H43 | H45 | 90.0° | 120.0° |
| C40 | C46 | H44 | H45 | 90.0° | 120.0° |
| H40 | C45 | H41 | H42 | 90.0° | 120.0° |
| H43 | C46 | H44 | H45 | 90.0° | 119.9° |
