PRD_002126
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C4 | N1 | sing | 1.46Å | 1.44Å | |
| N1 | C5 | sing | 1.35Å | 1.32Å | |
| C5 | O2 | doub | 1.22Å | 1.24Å | |
| C5 | C6 | sing | 1.48Å | 1.39Å | |
| C6 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | 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 | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| 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 | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| O3 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | N2 | sing | 1.46Å | 1.45Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.53Å | 1.49Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | C15 | doub | 1.35Å | 1.32Å | Aromatic |
| C15 | N3 | sing | 1.37Å | 1.33Å | Aromatic |
| N3 | C16 | sing | 1.47Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | C21 | sing | 1.53Å | 1.56Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.51Å | 1.38Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C24 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | H33 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | H34 | sing | 1.08Å | 1.08Å | |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | H35 | sing | 1.08Å | 1.08Å | |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | H36 | sing | 1.08Å | 1.08Å | |
| C29 | H37 | sing | 1.08Å | 1.08Å | |
| C31 | N3 | sing | 1.35Å | 1.33Å | Aromatic |
| N4 | C30 | sing | 1.34Å | 1.33Å | Aromatic |
| C30 | H38 | sing | 1.08Å | 1.08Å | |
| N4 | C31 | doub | 1.31Å | 1.33Å | Aromatic |
| C31 | H39 | sing | 1.08Å | 1.08Å | |
| N5 | C32 | sing | 1.47Å | 1.47Å | |
| N5 | H40 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.51Å | 1.52Å | |
| C32 | C34 | sing | 1.53Å | 1.51Å | |
| C32 | H41 | sing | 1.09Å | 1.10Å | |
| C33 | O4 | doub | 1.21Å | 1.24Å | |
| C34 | O5 | sing | 1.43Å | 1.42Å | |
| C34 | H42 | sing | 1.09Å | 1.10Å | |
| C34 | H43 | sing | 1.09Å | 1.10Å | |
| O5 | H44 | sing | 0.97Å | 0.95Å | |
| O7 | P1 | doub | 1.48Å | 1.48Å | |
| O8 | P1 | sing | 1.61Å | 1.69Å | |
| P1 | O9 | sing | 1.61Å | 1.61Å | |
| P1 | O6 | sing | 1.61Å | 1.59Å | |
| N6 | C35 | sing | 1.46Å | 1.47Å | |
| O6 | C36 | sing | 1.43Å | 1.43Å | |
| C36 | C35 | sing | 1.53Å | 1.56Å | |
| C36 | C37 | sing | 1.53Å | 1.54Å | |
| C35 | C38 | sing | 1.51Å | 1.56Å | |
| C38 | O10 | doub | 1.21Å | 1.24Å | |
| N6 | H45 | sing | 0.97Å | 1.00Å | |
| C35 | H46 | sing | 1.09Å | 1.10Å | |
| C36 | H47 | sing | 1.09Å | 1.10Å | |
| C37 | H48 | sing | 1.09Å | 1.10Å | |
| C37 | H49 | sing | 1.09Å | 1.10Å | |
| C37 | H50 | sing | 1.09Å | 1.10Å | |
| O8 | H51 | sing | 0.97Å | 0.95Å | |
| O9 | H52 | sing | 0.97Å | 0.95Å | |
| N7 | H53 | sing | 0.97Å | 1.00Å | |
| N7 | H54 | sing | 0.97Å | 1.00Å | |
| C1 | N2 | sing | 1.35Å | 1.34Å | |
| C12 | N5 | sing | 1.35Å | 1.37Å | |
| C33 | N6 | sing | 1.35Å | 1.32Å | |
| C38 | N7 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 122.0° | 120.0° |
| C1 | C2 | C3 | 106.6° | 109.5° |
| C1 | C2 | H1 | 110.2° | 109.5° |
| C1 | C2 | H2 | 110.2° | 109.5° |
| C2 | C1 | N2 | 111.8° | 120.0° |
| O1 | C1 | N2 | 125.7° | 120.0° |
| C2 | C3 | C4 | 103.4° | 109.5° |
| C3 | C2 | H1 | 110.2° | 109.4° |
| C3 | C2 | H2 | 110.2° | 109.4° |
| C2 | C3 | H3 | 111.0° | 109.5° |
| C2 | C3 | H4 | 111.0° | 109.5° |
| C3 | C4 | N1 | 111.3° | 109.5° |
| C4 | C3 | H3 | 111.0° | 109.5° |
| C4 | C3 | H4 | 111.0° | 109.5° |
| C3 | C4 | H5 | 109.0° | 109.5° |
| C3 | C4 | H6 | 109.0° | 109.5° |
| C4 | N1 | C5 | 113.2° | 120.0° |
| N1 | C4 | H5 | 109.0° | 109.5° |
| N1 | C4 | H6 | 109.0° | 109.5° |
| C4 | N1 | H7 | 123.4° | 120.0° |
| N1 | C5 | O2 | 120.4° | 120.0° |
| N1 | C5 | C6 | 117.5° | 120.0° |
| C5 | N1 | H7 | 123.4° | 120.0° |
| O2 | C5 | C6 | 122.1° | 120.0° |
| C5 | C6 | C11 | 118.0° | 120.1° |
| C5 | C6 | C7 | 121.8° | 120.1° |
| C11 | C6 | C7 | 120.1° | 119.7° |
| C6 | C11 | C10 | 120.7° | 119.9° |
| C6 | C11 | H12 | 119.7° | 120.0° |
| C6 | C7 | C8 | 119.4° | 119.9° |
| C6 | C7 | H8 | 120.3° | 120.1° |
| C7 | C8 | C9 | 121.2° | 120.1° |
| C8 | C7 | H8 | 120.3° | 120.1° |
| C7 | C8 | H9 | 119.4° | 120.0° |
| C8 | C9 | C10 | 119.4° | 120.3° |
| C9 | C8 | H9 | 119.4° | 119.9° |
| C8 | C9 | H10 | 120.3° | 119.9° |
| C9 | C10 | C11 | 119.3° | 120.1° |
| C10 | C9 | H10 | 120.3° | 119.9° |
| C9 | C10 | H11 | 120.4° | 120.0° |
| C11 | C10 | H11 | 120.4° | 119.9° |
| C10 | C11 | H12 | 119.6° | 120.1° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.4° |
| H5 | C4 | H6 | 109.4° | 109.4° |
| O3 | C12 | C13 | 119.9° | 120.0° |
| O3 | C12 | N5 | 125.4° | 120.0° |
| C12 | C13 | N2 | 107.5° | 109.5° |
| C12 | C13 | C14 | 113.5° | 109.5° |
| C12 | C13 | H14 | 106.5° | 109.5° |
| C13 | C12 | N5 | 114.5° | 120.0° |
| C13 | N2 | H13 | 120.0° | 120.0° |
| N2 | C13 | C14 | 114.8° | 109.5° |
| N2 | C13 | H14 | 107.3° | 109.5° |
| C13 | N2 | C1 | 120.0° | 120.0° |
| H13 | N2 | C1 | 120.0° | 120.0° |
| C14 | C13 | H14 | 106.8° | 109.5° |
| C13 | C14 | C15 | 117.4° | 109.5° |
| C13 | C14 | H15 | 107.5° | 109.5° |
| C13 | C14 | H16 | 107.4° | 109.4° |
| C15 | C14 | H15 | 107.5° | 109.5° |
| C15 | C14 | H16 | 107.5° | 109.5° |
| C14 | C15 | C30 | 125.3° | 126.6° |
| C14 | C15 | N3 | 124.1° | 126.6° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| C30 | C15 | N3 | 110.2° | 106.8° |
| C15 | C30 | N4 | 106.5° | 108.1° |
| C15 | C30 | H38 | 126.7° | 126.0° |
| C15 | N3 | C16 | 128.7° | 126.4° |
| C15 | N3 | C31 | 106.2° | 107.2° |
| N3 | C16 | C17 | 109.8° | 109.5° |
| N3 | C16 | H17 | 109.4° | 109.4° |
| N3 | C16 | H18 | 109.4° | 109.5° |
| C16 | N3 | C31 | 125.0° | 126.4° |
| C17 | C16 | H17 | 109.4° | 109.5° |
| C17 | C16 | H18 | 109.4° | 109.5° |
| C16 | C17 | C18 | 110.9° | 109.5° |
| C16 | C17 | H19 | 109.1° | 109.5° |
| C16 | C17 | H20 | 109.1° | 109.4° |
| H17 | C16 | H18 | 109.5° | 109.4° |
| C18 | C17 | H19 | 109.1° | 109.5° |
| C18 | C17 | H20 | 109.1° | 109.4° |
| C17 | C18 | C19 | 107.8° | 109.5° |
| C17 | C18 | H21 | 109.9° | 109.5° |
| C17 | C18 | H22 | 109.9° | 109.5° |
| H19 | C17 | H20 | 109.4° | 109.5° |
| C19 | C18 | H21 | 109.9° | 109.5° |
| C19 | C18 | H22 | 109.9° | 109.5° |
| C18 | C19 | C20 | 113.0° | 109.5° |
| C18 | C19 | H23 | 108.6° | 109.4° |
| C18 | C19 | H24 | 108.6° | 109.5° |
| H21 | C18 | H22 | 109.5° | 109.5° |
| C20 | C19 | H23 | 108.6° | 109.5° |
| C20 | C19 | H24 | 108.6° | 109.4° |
| C19 | C20 | C21 | 108.1° | 109.5° |
| C19 | C20 | H25 | 109.8° | 109.5° |
| C19 | C20 | H26 | 109.8° | 109.5° |
| H23 | C19 | H24 | 109.5° | 109.5° |
| C21 | C20 | H25 | 109.8° | 109.5° |
| C21 | C20 | H26 | 109.8° | 109.4° |
| C20 | C21 | C22 | 108.7° | 109.5° |
| C20 | C21 | H27 | 109.7° | 109.5° |
| C20 | C21 | H28 | 109.7° | 109.4° |
| H25 | C20 | H26 | 109.5° | 109.5° |
| C22 | C21 | H27 | 109.7° | 109.4° |
| C22 | C21 | H28 | 109.7° | 109.5° |
| C21 | C22 | C23 | 108.9° | 109.5° |
| C21 | C22 | H29 | 109.6° | 109.5° |
| C21 | C22 | H30 | 109.6° | 109.5° |
| H27 | C21 | H28 | 109.5° | 109.5° |
| C23 | C22 | H29 | 109.6° | 109.5° |
| C23 | C22 | H30 | 109.6° | 109.5° |
| C22 | C23 | C24 | 111.1° | 109.5° |
| C22 | C23 | H31 | 109.1° | 109.5° |
| C22 | C23 | H32 | 109.1° | 109.5° |
| H29 | C22 | H30 | 109.5° | 109.4° |
| C24 | C23 | H31 | 109.1° | 109.4° |
| C24 | C23 | H32 | 109.1° | 109.4° |
| C23 | C24 | C29 | 121.8° | 120.0° |
| C23 | C24 | C25 | 119.9° | 120.0° |
| H31 | C23 | H32 | 109.5° | 109.5° |
| C29 | C24 | C25 | 118.2° | 120.0° |
| C24 | C29 | C28 | 121.4° | 120.0° |
| C24 | C29 | H37 | 119.3° | 120.0° |
| C24 | C25 | C26 | 121.0° | 120.0° |
| C24 | C25 | H33 | 119.5° | 120.0° |
| C26 | C25 | H33 | 119.5° | 120.0° |
| C25 | C26 | C27 | 120.5° | 120.0° |
| C25 | C26 | H34 | 119.8° | 120.0° |
| C27 | C26 | H34 | 119.7° | 120.0° |
| C26 | C27 | C28 | 118.4° | 120.0° |
| C26 | C27 | H35 | 120.8° | 120.0° |
| C28 | C27 | H35 | 120.8° | 120.0° |
| C27 | C28 | C29 | 120.4° | 120.0° |
| C27 | C28 | H36 | 119.8° | 120.0° |
| C29 | C28 | H36 | 119.8° | 120.0° |
| C28 | C29 | H37 | 119.3° | 119.9° |
| N3 | C31 | N4 | 108.3° | 108.7° |
| N3 | C31 | H39 | 125.9° | 125.6° |
| N4 | C30 | H38 | 126.7° | 125.9° |
| C30 | N4 | C31 | 108.7° | 109.2° |
| N4 | C31 | H39 | 125.8° | 125.7° |
| C32 | N5 | H40 | 119.5° | 120.0° |
| N5 | C32 | C33 | 107.4° | 109.4° |
| N5 | C32 | C34 | 111.6° | 109.5° |
| N5 | C32 | H41 | 108.9° | 109.4° |
| C32 | N5 | C12 | 121.0° | 120.0° |
| H40 | N5 | C12 | 119.5° | 120.0° |
| C33 | C32 | C34 | 112.1° | 109.5° |
| C33 | C32 | H41 | 108.3° | 109.5° |
| C32 | C33 | O4 | 122.6° | 120.0° |
| C32 | C33 | N6 | 114.6° | 120.0° |
| C34 | C32 | H41 | 108.4° | 109.5° |
| C32 | C34 | O5 | 101.6° | 109.5° |
| C32 | C34 | H42 | 111.4° | 109.5° |
| C32 | C34 | H43 | 111.4° | 109.5° |
| O4 | C33 | N6 | 122.7° | 120.0° |
| O5 | C34 | H42 | 111.4° | 109.4° |
| O5 | C34 | H43 | 111.4° | 109.5° |
| C34 | O5 | H44 | 109.5° | 114.0° |
| H42 | C34 | H43 | 109.5° | 109.4° |
| O7 | P1 | O8 | 113.3° | 109.5° |
| O7 | P1 | O9 | 110.7° | 109.5° |
| O7 | P1 | O6 | 119.7° | 109.4° |
| O8 | P1 | O9 | 110.8° | 109.5° |
| O8 | P1 | O6 | 103.7° | 109.5° |
| P1 | O8 | H51 | 109.5° | 114.1° |
| O9 | P1 | O6 | 97.4° | 109.4° |
| P1 | O9 | H52 | 109.5° | 113.9° |
| P1 | O6 | C36 | 122.6° | 123.0° |
| N6 | C35 | C36 | 108.7° | 109.5° |
| N6 | C35 | C38 | 108.2° | 109.4° |
| C35 | N6 | H45 | 120.6° | 120.0° |
| N6 | C35 | H46 | 107.4° | 109.5° |
| C35 | N6 | C33 | 118.7° | 120.0° |
| O6 | C36 | C35 | 110.4° | 109.5° |
| O6 | C36 | C37 | 109.7° | 109.5° |
| O6 | C36 | H47 | 109.1° | 109.5° |
| C35 | C36 | C37 | 112.2° | 109.5° |
| C36 | C35 | C38 | 119.0° | 109.5° |
| C36 | C35 | H46 | 106.5° | 109.5° |
| C35 | C36 | H47 | 107.6° | 109.4° |
| C37 | C36 | H47 | 107.8° | 109.5° |
| C36 | C37 | H48 | 109.5° | 109.5° |
| C36 | C37 | H49 | 109.5° | 109.5° |
| C36 | C37 | H50 | 109.5° | 109.4° |
| C35 | C38 | O10 | 122.8° | 120.0° |
| C38 | C35 | H46 | 106.5° | 109.5° |
| C35 | C38 | N7 | 112.6° | 120.0° |
| O10 | C38 | N7 | 123.5° | 120.0° |
| H45 | N6 | C33 | 120.6° | 120.0° |
| H48 | C37 | H49 | 109.5° | 109.5° |
| H48 | C37 | H50 | 109.5° | 109.5° |
| H49 | C37 | H50 | 109.5° | 109.4° |
| H53 | N7 | H54 | 120.0° | 120.1° |
| H53 | N7 | C38 | 120.0° | 119.9° |
| H54 | N7 | C38 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | N2 | 170.6° | 179.7° |
| C1 | C2 | C3 | H1 | 119.5° | 120.0° |
| C1 | C2 | C3 | H2 | 119.5° | 120.0° |
| C1 | C2 | C3 | C4 | 94.8° | 180.0° |
| C1 | C2 | H1 | H2 | 121.3° | 120.1° |
| C1 | C2 | C3 | H3 | 24.3° | 60.0° |
| C1 | C2 | C3 | H4 | 146.2° | 60.0° |
| C2 | C1 | N2 | C13 | 168.6° | 180.0° |
| C2 | C1 | N2 | H13 | 11.4° | 0.0° |
| O1 | C1 | C2 | C3 | 14.9° | 0.0° |
| O1 | C1 | C2 | H1 | 104.6° | 120.0° |
| O1 | C1 | C2 | H2 | 134.5° | 119.9° |
| O1 | C1 | N2 | C13 | 2.9° | 0.2° |
| O1 | C1 | N2 | H13 | 177.2° | 179.7° |
| C2 | C3 | C4 | H3 | 119.0° | 120.0° |
| C2 | C3 | C4 | H4 | 119.0° | 120.0° |
| C2 | C3 | C4 | N1 | 126.9° | 180.0° |
| C3 | C2 | H1 | H2 | 121.4° | 119.9° |
| C2 | C3 | H3 | H4 | 122.8° | 120.0° |
| C2 | C3 | C4 | H5 | 112.8° | 60.0° |
| C2 | C3 | C4 | H6 | 6.6° | 60.0° |
| C3 | C2 | C1 | N2 | 173.3° | 179.7° |
| C3 | C4 | N1 | H5 | 120.3° | 120.0° |
| C3 | C4 | N1 | H6 | 120.3° | 120.0° |
| C3 | C4 | N1 | C5 | 160.7° | 180.0° |
| C4 | C3 | C2 | H1 | 145.7° | 60.0° |
| C4 | C3 | C2 | H2 | 24.8° | 60.0° |
| C4 | C3 | H3 | H4 | 122.8° | 120.0° |
| C3 | C4 | H5 | H6 | 119.2° | 120.0° |
| C3 | C4 | N1 | H7 | 19.3° | 0.0° |
| C4 | N1 | C5 | H7 | 180.0° | 180.0° |
| C4 | N1 | C5 | O2 | 0.5° | 0.0° |
| C4 | N1 | C5 | C6 | 178.4° | 180.0° |
| N1 | C4 | C3 | H3 | 7.9° | 60.0° |
| N1 | C4 | C3 | H4 | 114.0° | 60.0° |
| N1 | C4 | H5 | H6 | 119.2° | 119.9° |
| N1 | C5 | O2 | C6 | 177.8° | 180.0° |
| N1 | C5 | C6 | C11 | 171.4° | 180.0° |
| N1 | C5 | C6 | C7 | 6.4° | 0.3° |
| C5 | N1 | C4 | H5 | 79.1° | 60.0° |
| C5 | N1 | C4 | H6 | 40.4° | 60.0° |
| O2 | C5 | C6 | C11 | 6.5° | 0.0° |
| O2 | C5 | C6 | C7 | 175.8° | 179.7° |
| O2 | C5 | N1 | H7 | 179.5° | 180.0° |
| C5 | C6 | C11 | C7 | 177.8° | 179.7° |
| C5 | C6 | C7 | C8 | 179.1° | 180.0° |
| C5 | C6 | C11 | C10 | 178.6° | 179.7° |
| C6 | C5 | N1 | H7 | 1.6° | 0.0° |
| C5 | C6 | C7 | H8 | 0.9° | 0.1° |
| C5 | C6 | C11 | H12 | 1.4° | 0.0° |
| C11 | C6 | C7 | C8 | 1.4° | 0.3° |
| C6 | C11 | C10 | C9 | 0.0° | 0.6° |
| C6 | C11 | C10 | H12 | 180.0° | 179.7° |
| C11 | C6 | C7 | H8 | 178.6° | 179.8° |
| C6 | C11 | C10 | H11 | 180.0° | 179.7° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.1° | 0.1° |
| C7 | C6 | C11 | C10 | 0.9° | 0.6° |
| C6 | C7 | C8 | H9 | 178.9° | 180.0° |
| C7 | C6 | C11 | H12 | 179.1° | 179.7° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C7 | C8 | C9 | H10 | 179.8° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.4° | 0.4° |
| C9 | C8 | C7 | H8 | 178.9° | 180.0° |
| C8 | C9 | C10 | H11 | 179.7° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 179.6° |
| C10 | C9 | C8 | H9 | 179.8° | 179.9° |
| C9 | C10 | C11 | H12 | 180.0° | 179.7° |
| C11 | C10 | C9 | H10 | 179.6° | 179.7° |
| H1 | C2 | C3 | H3 | 95.3° | 180.0° |
| H1 | C2 | C3 | H4 | 26.7° | 60.1° |
| H1 | C2 | C1 | N2 | 67.1° | 59.8° |
| H2 | C2 | C3 | H3 | 143.8° | 60.0° |
| H2 | C2 | C3 | H4 | 94.3° | 180.0° |
| H2 | C2 | C1 | N2 | 53.7° | 60.3° |
| H3 | C3 | C4 | H5 | 128.2° | 180.0° |
| H3 | C3 | C4 | H6 | 112.4° | 60.0° |
| H4 | C3 | C4 | H5 | 6.3° | 60.0° |
| H4 | C3 | C4 | H6 | 125.7° | 180.0° |
| H5 | C4 | N1 | H7 | 100.9° | 120.0° |
| H6 | C4 | N1 | H7 | 139.6° | 120.1° |
| H8 | C7 | C8 | H9 | 1.0° | 0.1° |
| H9 | C8 | C9 | H10 | 0.1° | 0.0° |
| H10 | C9 | C10 | H11 | 0.4° | 0.1° |
| H11 | C10 | C11 | H12 | 0.0° | 0.0° |
| O3 | C12 | C13 | N5 | 175.7° | 179.9° |
| O3 | C12 | C13 | N2 | 24.7° | 0.0° |
| O3 | C12 | C13 | C14 | 103.4° | 120.0° |
| O3 | C12 | C13 | H14 | 139.4° | 120.0° |
| O3 | C12 | N5 | C32 | 1.8° | 0.0° |
| O3 | C12 | N5 | H40 | 178.2° | 180.0° |
| C12 | C13 | N2 | C14 | 127.3° | 120.0° |
| C12 | C13 | N2 | H14 | 114.2° | 120.0° |
| C12 | C13 | N2 | H13 | 18.2° | 94.9° |
| C12 | C13 | C14 | H14 | 117.0° | 120.0° |
| C12 | C13 | C14 | C15 | 71.9° | 175.0° |
| C12 | C13 | C14 | H15 | 49.3° | 65.0° |
| C12 | C13 | C14 | H16 | 167.0° | 55.0° |
| C13 | C12 | N5 | C32 | 177.1° | 180.0° |
| C13 | C12 | N5 | H40 | 2.8° | 0.0° |
| C12 | C13 | N2 | C1 | 161.8° | 85.0° |
| C13 | N2 | H13 | C1 | 180.0° | 179.9° |
| N2 | C13 | C14 | H14 | 118.8° | 120.0° |
| N2 | C13 | C14 | C15 | 52.3° | 65.0° |
| N2 | C13 | C14 | H15 | 173.4° | 55.1° |
| N2 | C13 | C14 | H16 | 68.8° | 175.0° |
| N2 | C13 | C12 | N5 | 151.0° | 180.0° |
| H13 | N2 | C13 | C14 | 109.1° | 25.0° |
| H13 | N2 | C13 | H14 | 132.4° | 145.0° |
| C13 | C14 | C15 | H15 | 121.1° | 120.0° |
| C13 | C14 | C15 | H16 | 121.1° | 120.0° |
| C13 | C14 | H15 | H16 | 116.4° | 120.0° |
| C13 | C14 | C15 | C30 | 71.7° | 84.7° |
| C13 | C14 | C15 | N3 | 116.3° | 95.0° |
| C14 | C13 | N2 | C1 | 70.9° | 155.0° |
| C14 | C13 | C12 | N5 | 81.0° | 60.0° |
| H14 | C13 | C14 | C15 | 171.1° | 55.0° |
| H14 | C13 | C14 | H15 | 67.8° | 175.0° |
| H14 | C13 | C14 | H16 | 50.0° | 65.0° |
| H14 | C13 | N2 | C1 | 47.6° | 35.0° |
| H14 | C13 | C12 | N5 | 36.2° | 60.0° |
| C15 | C14 | H15 | H16 | 116.4° | 120.0° |
| C14 | C15 | C30 | N3 | 173.0° | 179.8° |
| C14 | C15 | N3 | C16 | 4.8° | 0.1° |
| C14 | C15 | N3 | C31 | 175.0° | 180.0° |
| C14 | C15 | C30 | N4 | 174.6° | 180.0° |
| C14 | C15 | C30 | H38 | 5.3° | 0.0° |
| H15 | C14 | C15 | C30 | 49.4° | 35.3° |
| H15 | C14 | C15 | N3 | 122.6° | 144.9° |
| H16 | C14 | C15 | C30 | 167.2° | 155.3° |
| H16 | C14 | C15 | N3 | 4.8° | 24.9° |
| C30 | C15 | N3 | C16 | 177.9° | 179.7° |
| C30 | C15 | N3 | C31 | 2.0° | 0.2° |
| C15 | C30 | N4 | H38 | 180.0° | 180.0° |
| C15 | C30 | N4 | C31 | 0.7° | 0.1° |
| C15 | N3 | C16 | C31 | 179.8° | 179.9° |
| C15 | N3 | C16 | C17 | 84.7° | 84.9° |
| C15 | N3 | C16 | H17 | 35.3° | 35.1° |
| C15 | N3 | C16 | H18 | 155.2° | 155.0° |
| N3 | C15 | C30 | N4 | 1.7° | 0.2° |
| N3 | C15 | C30 | H38 | 178.3° | 179.8° |
| C15 | N3 | C31 | N4 | 1.5° | 0.2° |
| C15 | N3 | C31 | H39 | 178.5° | 179.9° |
| N3 | C16 | C17 | H17 | 120.1° | 119.9° |
| N3 | C16 | C17 | H18 | 120.1° | 120.1° |
| N3 | C16 | H17 | H18 | 119.9° | 120.0° |
| N3 | C16 | C17 | C18 | 175.5° | 180.0° |
| N3 | C16 | C17 | H19 | 64.3° | 59.9° |
| N3 | C16 | C17 | H20 | 55.3° | 60.1° |
| C16 | N3 | C31 | N4 | 178.4° | 179.8° |
| C16 | N3 | C31 | H39 | 1.6° | 0.0° |
| C17 | C16 | H17 | H18 | 119.8° | 120.1° |
| C16 | C17 | C18 | H19 | 120.2° | 120.0° |
| C16 | C17 | C18 | H20 | 120.2° | 119.9° |
| C16 | C17 | H19 | H20 | 119.3° | 120.0° |
| C16 | C17 | C18 | C19 | 178.5° | 179.9° |
| C16 | C17 | C18 | H21 | 58.8° | 60.0° |
| C16 | C17 | C18 | H22 | 61.7° | 60.0° |
| C17 | C16 | N3 | C31 | 95.1° | 95.0° |
| H17 | C16 | C17 | C18 | 55.5° | 60.0° |
| H17 | C16 | C17 | H19 | 175.7° | 60.0° |
| H17 | C16 | C17 | H20 | 64.8° | 180.0° |
| H17 | C16 | N3 | C31 | 144.9° | 145.0° |
| H18 | C16 | C17 | C18 | 64.4° | 60.0° |
| H18 | C16 | C17 | H19 | 55.8° | 180.0° |
| H18 | C16 | C17 | H20 | 175.3° | 60.0° |
| H18 | C16 | N3 | C31 | 25.0° | 25.1° |
| C18 | C17 | H19 | H20 | 119.3° | 120.0° |
| C17 | C18 | C19 | H21 | 119.7° | 120.0° |
| C17 | C18 | C19 | H22 | 119.8° | 120.0° |
| C17 | C18 | H21 | H22 | 120.8° | 120.0° |
| C17 | C18 | C19 | C20 | 164.9° | 180.0° |
| C17 | C18 | C19 | H23 | 44.4° | 60.0° |
| C17 | C18 | C19 | H24 | 74.6° | 60.0° |
| H19 | C17 | C18 | C19 | 61.3° | 60.0° |
| H19 | C17 | C18 | H21 | 179.0° | 180.0° |
| H19 | C17 | C18 | H22 | 58.5° | 60.0° |
| H20 | C17 | C18 | C19 | 58.3° | 60.0° |
| H20 | C17 | C18 | H21 | 61.4° | 60.0° |
| H20 | C17 | C18 | H22 | 178.0° | 180.0° |
| C19 | C18 | H21 | H22 | 120.8° | 120.0° |
| C18 | C19 | C20 | H23 | 120.5° | 120.0° |
| C18 | C19 | C20 | H24 | 120.5° | 120.0° |
| C18 | C19 | H23 | H24 | 118.4° | 120.0° |
| C18 | C19 | C20 | C21 | 164.3° | 180.0° |
| C18 | C19 | C20 | H25 | 75.9° | 60.0° |
| C18 | C19 | C20 | H26 | 44.5° | 60.0° |
| H21 | C18 | C19 | C20 | 75.4° | 60.0° |
| H21 | C18 | C19 | H23 | 164.1° | 180.0° |
| H21 | C18 | C19 | H24 | 45.2° | 60.0° |
| H22 | C18 | C19 | C20 | 45.1° | 60.0° |
| H22 | C18 | C19 | H23 | 75.4° | 60.0° |
| H22 | C18 | C19 | H24 | 165.7° | 180.0° |
| C20 | C19 | H23 | H24 | 118.4° | 120.0° |
| C19 | C20 | C21 | H25 | 119.8° | 120.0° |
| C19 | C20 | C21 | H26 | 119.8° | 120.0° |
| C19 | C20 | H25 | H26 | 120.6° | 120.1° |
| C19 | C20 | C21 | C22 | 74.7° | 180.0° |
| C19 | C20 | C21 | H27 | 165.4° | 60.0° |
| C19 | C20 | C21 | H28 | 45.2° | 60.0° |
| H23 | C19 | C20 | C21 | 43.7° | 60.0° |
| H23 | C19 | C20 | H25 | 163.5° | NaN° |
| H23 | C19 | C20 | H26 | 76.1° | 60.0° |
| H24 | C19 | C20 | C21 | 75.2° | 60.0° |
| H24 | C19 | C20 | H25 | 44.6° | 60.0° |
| H24 | C19 | C20 | H26 | 165.0° | 180.0° |
| C21 | C20 | H25 | H26 | 120.6° | 119.9° |
| C20 | C21 | C22 | H27 | 119.9° | 120.0° |
| C20 | C21 | C22 | H28 | 119.9° | 120.0° |
| C20 | C21 | H27 | H28 | 120.4° | 120.0° |
| C20 | C21 | C22 | C23 | 155.2° | 180.0° |
| C20 | C21 | C22 | H29 | 84.9° | 60.0° |
| C20 | C21 | C22 | H30 | 35.3° | 60.0° |
| H25 | C20 | C21 | C22 | 45.1° | 60.0° |
| H25 | C20 | C21 | H27 | 74.8° | 179.9° |
| H25 | C20 | C21 | H28 | 165.0° | 60.0° |
| H26 | C20 | C21 | C22 | 165.5° | 60.0° |
| H26 | C20 | C21 | H27 | 45.6° | 60.0° |
| H26 | C20 | C21 | H28 | 74.6° | 180.0° |
| C22 | C21 | H27 | H28 | 120.3° | 120.0° |
| C21 | C22 | C23 | H29 | 119.9° | 120.0° |
| C21 | C22 | C23 | H30 | 119.9° | 120.0° |
| C21 | C22 | H29 | H30 | 120.3° | 120.0° |
| C21 | C22 | C23 | C24 | 77.1° | 180.0° |
| C21 | C22 | C23 | H31 | 43.2° | 60.1° |
| C21 | C22 | C23 | H32 | 162.7° | 60.0° |
| H27 | C21 | C22 | C23 | 35.3° | 60.0° |
| H27 | C21 | C22 | H29 | 155.2° | 180.0° |
| H27 | C21 | C22 | H30 | 84.6° | 60.0° |
| H28 | C21 | C22 | C23 | 84.9° | 60.0° |
| H28 | C21 | C22 | H29 | 35.0° | 60.0° |
| H28 | C21 | C22 | H30 | 155.2° | 179.9° |
| C23 | C22 | H29 | H30 | 120.3° | 120.0° |
| C22 | C23 | C24 | H31 | 120.3° | 120.0° |
| C22 | C23 | C24 | H32 | 120.2° | 120.0° |
| C22 | C23 | H31 | H32 | 119.3° | 120.1° |
| C22 | C23 | C24 | C29 | 69.5° | 90.0° |
| C22 | C23 | C24 | C25 | 112.7° | 89.7° |
| H29 | C22 | C23 | C24 | 163.0° | 60.0° |
| H29 | C22 | C23 | H31 | 76.8° | 179.9° |
| H29 | C22 | C23 | H32 | 42.8° | 60.0° |
| H30 | C22 | C23 | C24 | 42.8° | 60.0° |
| H30 | C22 | C23 | H31 | 163.1° | 59.9° |
| H30 | C22 | C23 | H32 | 77.4° | 180.0° |
| C24 | C23 | H31 | H32 | 119.2° | 119.9° |
| C23 | C24 | C29 | C25 | 177.8° | 179.7° |
| C23 | C24 | C25 | C26 | 178.5° | 180.0° |
| C23 | C24 | C25 | H33 | 1.5° | 0.0° |
| C23 | C24 | C29 | C28 | 179.0° | 179.8° |
| C23 | C24 | C29 | H37 | 1.0° | 0.0° |
| H31 | C23 | C24 | C29 | 170.2° | 30.0° |
| H31 | C23 | C24 | C25 | 7.5° | 150.2° |
| H32 | C23 | C24 | C29 | 50.7° | 150.0° |
| H32 | C23 | C24 | C25 | 127.0° | 30.3° |
| C29 | C24 | C25 | C26 | 0.7° | 0.3° |
| C29 | C24 | C25 | H33 | 179.3° | 179.8° |
| C24 | C29 | C28 | C27 | 0.7° | 0.5° |
| C24 | C29 | C28 | H37 | 180.0° | 179.8° |
| C24 | C29 | C28 | H36 | 179.3° | 179.7° |
| C24 | C25 | C26 | H33 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.3° | 0.1° |
| C24 | C25 | C26 | H34 | 179.8° | 180.0° |
| C25 | C24 | C29 | C28 | 1.2° | 0.5° |
| C25 | C24 | C29 | H37 | 178.8° | 179.8° |
| C25 | C26 | C27 | H34 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.8° | 0.0° |
| C25 | C26 | C27 | H35 | 179.2° | 180.0° |
| H33 | C25 | C26 | C27 | 179.7° | 180.0° |
| H33 | C25 | C26 | H34 | 0.3° | 0.1° |
| C26 | C27 | C28 | H35 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.3° | 0.2° |
| C26 | C27 | C28 | H36 | 179.7° | 180.0° |
| H34 | C26 | C27 | C28 | 179.2° | 180.0° |
| H34 | C26 | C27 | H35 | 0.8° | 0.0° |
| C27 | C28 | C29 | H36 | 180.0° | 179.8° |
| C27 | C28 | C29 | H37 | 179.3° | 179.8° |
| H35 | C27 | C28 | C29 | 179.7° | 179.8° |
| H35 | C27 | C28 | H36 | 0.3° | 0.0° |
| H36 | C28 | C29 | H37 | 0.7° | 0.0° |
| N3 | C31 | N4 | C30 | 0.5° | 0.0° |
| N3 | C31 | N4 | H39 | 180.0° | 179.8° |
| C30 | N4 | C31 | H39 | 179.5° | 179.8° |
| H38 | C30 | N4 | C31 | 179.2° | 179.9° |
| C32 | N5 | H40 | C12 | 180.0° | 180.0° |
| N5 | C32 | C33 | C34 | 122.9° | 120.0° |
| N5 | C32 | C33 | H41 | 117.5° | 119.9° |
| N5 | C32 | C34 | H41 | 119.9° | 119.9° |
| N5 | C32 | C33 | O4 | 1.2° | 0.0° |
| N5 | C32 | C34 | O5 | 70.1° | 65.1° |
| N5 | C32 | C34 | H42 | 171.2° | 175.0° |
| N5 | C32 | C34 | H43 | 48.6° | 55.0° |
| N5 | C32 | C33 | N6 | 175.0° | 180.0° |
| H40 | N5 | C32 | C33 | 121.6° | 25.1° |
| H40 | N5 | C32 | C34 | 1.7° | 95.0° |
| H40 | N5 | C32 | H41 | 121.4° | 145.0° |
| C33 | C32 | C34 | H41 | 119.5° | 120.1° |
| C32 | C33 | O4 | N6 | 176.0° | 180.0° |
| C33 | C32 | C34 | O5 | 50.4° | 54.9° |
| C33 | C32 | C34 | H42 | 68.3° | 65.0° |
| C33 | C32 | C34 | H43 | 169.1° | 175.0° |
| C32 | C33 | N6 | C35 | 177.0° | 180.0° |
| C32 | C33 | N6 | H45 | 3.0° | 0.0° |
| C33 | C32 | N5 | C12 | 58.5° | 155.0° |
| C34 | C32 | C33 | O4 | 121.7° | 120.0° |
| C32 | C34 | O5 | H42 | 118.7° | 120.0° |
| C32 | C34 | O5 | H43 | 118.7° | 120.1° |
| C32 | C34 | H42 | H43 | 123.7° | 120.1° |
| C32 | C34 | O5 | H44 | 180.0° | 180.0° |
| C34 | C32 | N5 | C12 | 178.3° | 85.0° |
| C34 | C32 | C33 | N6 | 62.1° | 60.0° |
| H41 | C32 | C33 | O4 | 118.7° | 119.9° |
| H41 | C32 | C34 | O5 | 170.0° | 175.0° |
| H41 | C32 | C34 | H42 | 51.3° | 55.1° |
| H41 | C32 | C34 | H43 | 71.3° | 64.9° |
| H41 | C32 | N5 | C12 | 58.6° | 35.0° |
| H41 | C32 | C33 | N6 | 57.6° | 60.1° |
| O4 | C33 | N6 | C35 | 0.8° | 0.0° |
| O4 | C33 | N6 | H45 | 179.2° | 180.0° |
| O5 | C34 | H42 | H43 | 123.6° | 120.0° |
| H42 | C34 | O5 | H44 | 61.3° | 60.0° |
| H43 | C34 | O5 | H44 | 61.3° | 59.9° |
| O7 | P1 | O8 | O9 | 125.1° | 120.0° |
| O7 | P1 | O8 | O6 | 131.3° | 120.0° |
| O7 | P1 | O9 | O6 | 125.7° | 119.9° |
| O7 | P1 | O6 | C36 | 23.3° | 55.0° |
| O7 | P1 | O8 | H51 | 0.0° | 179.9° |
| O7 | P1 | O9 | H52 | 0.0° | 60.0° |
| O8 | P1 | O9 | O6 | 107.8° | 120.0° |
| O8 | P1 | O6 | C36 | 104.2° | 65.0° |
| O8 | P1 | O9 | H52 | 126.5° | 60.0° |
| O9 | P1 | O6 | C36 | 142.2° | 175.0° |
| O9 | P1 | O8 | H51 | 125.1° | 60.0° |
| P1 | O6 | C36 | C35 | 111.3° | 120.0° |
| P1 | O6 | C36 | C37 | 124.5° | 120.0° |
| P1 | O6 | C36 | H47 | 6.7° | 0.0° |
| O6 | P1 | O8 | H51 | 131.3° | 60.0° |
| O6 | P1 | O9 | H52 | 125.7° | 180.0° |
| N6 | C35 | C36 | O6 | 46.2° | 180.0° |
| N6 | C35 | C36 | C38 | 124.4° | 120.0° |
| N6 | C35 | C36 | H46 | 115.5° | 120.0° |
| N6 | C35 | C36 | C37 | 168.9° | 60.0° |
| N6 | C35 | C38 | H46 | 115.2° | 119.9° |
| N6 | C35 | C38 | O10 | 35.9° | 0.1° |
| C35 | N6 | H45 | C33 | 180.0° | 180.0° |
| N6 | C35 | C36 | H47 | 72.7° | 60.0° |
| N6 | C35 | C38 | N7 | 132.8° | 180.0° |
| O6 | C36 | C35 | C37 | 122.7° | 120.0° |
| O6 | C36 | C35 | H47 | 118.9° | 120.0° |
| O6 | C36 | C37 | H47 | 118.7° | 120.0° |
| O6 | C36 | C35 | C38 | 78.2° | 60.0° |
| O6 | C36 | C35 | H46 | 161.7° | 60.0° |
| O6 | C36 | C37 | H48 | 180.0° | 180.0° |
| O6 | C36 | C37 | H49 | 60.0° | 59.9° |
| O6 | C36 | C37 | H50 | 60.0° | 60.0° |
| C35 | C36 | C37 | H47 | 118.3° | 120.0° |
| C36 | C35 | C38 | H46 | 120.2° | 120.0° |
| C36 | C35 | C38 | O10 | 88.7° | 120.0° |
| C36 | C35 | N6 | H45 | 25.3° | 25.0° |
| C35 | C36 | C37 | H48 | 56.9° | 59.9° |
| C35 | C36 | C37 | H49 | 176.9° | 180.0° |
| C35 | C36 | C37 | H50 | 63.1° | 60.1° |
| C36 | C35 | N6 | C33 | 154.7° | 155.0° |
| C36 | C35 | C38 | N7 | 102.6° | 60.0° |
| C37 | C36 | C35 | C38 | 44.5° | 180.0° |
| C37 | C36 | C35 | H46 | 75.6° | 60.0° |
| C36 | C37 | H48 | H49 | 120.0° | 120.1° |
| C36 | C37 | H48 | H50 | 120.0° | 119.9° |
| C36 | C37 | H49 | H50 | 120.0° | 119.9° |
| C35 | C38 | O10 | N7 | 167.4° | 180.0° |
| C38 | C35 | N6 | H45 | 105.3° | 95.0° |
| C38 | C35 | C36 | H47 | 162.9° | 60.0° |
| C35 | C38 | N7 | H53 | 168.5° | 0.0° |
| C35 | C38 | N7 | H54 | 11.5° | 180.0° |
| C38 | C35 | N6 | C33 | 74.7° | 85.0° |
| O10 | C38 | C35 | H46 | 151.1° | 120.0° |
| O10 | C38 | N7 | H53 | 0.0° | 180.0° |
| O10 | C38 | N7 | H54 | 180.0° | 0.0° |
| H45 | N6 | C35 | H46 | 140.1° | 145.0° |
| H46 | C35 | C36 | H47 | 42.8° | 180.0° |
| H46 | C35 | N6 | C33 | 39.9° | 35.0° |
| H46 | C35 | C38 | N7 | 17.5° | 60.0° |
| H47 | C36 | C37 | H48 | 61.3° | 60.0° |
| H47 | C36 | C37 | H49 | 58.7° | 60.1° |
| H47 | C36 | C37 | H50 | 178.6° | 180.0° |
| H48 | C37 | H49 | H50 | 120.0° | 120.0° |
| H53 | N7 | H54 | C38 | 180.0° | 180.0° |
