PRD_002127
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.40Å | |
| C3 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | O1 | sing | 1.43Å | 1.41Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.36Å | |
| C8 | N1 | sing | 1.35Å | 1.36Å | |
| C8 | O2 | doub | 1.22Å | 1.22Å | |
| N1 | C9 | sing | 1.47Å | 1.43Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| C11 | O3 | doub | 1.21Å | 1.24Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| O4 | C12 | doub | 1.21Å | 1.38Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | N2 | sing | 1.46Å | 1.47Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.51Å | 1.57Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | C15 | doub | 1.35Å | 1.33Å | Aromatic |
| C15 | N3 | sing | 1.37Å | 1.35Å | Aromatic |
| N3 | C16 | sing | 1.47Å | 1.46Å | |
| C16 | C17 | sing | 1.53Å | 1.49Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.48Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.41Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.57Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | C21 | sing | 1.53Å | 1.58Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.51Å | 1.43Å | |
| 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 | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | H33 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | H34 | sing | 1.08Å | 1.08Å | |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | H35 | sing | 1.08Å | 1.08Å | |
| C29 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | H36 | sing | 1.08Å | 1.08Å | |
| C29 | H37 | sing | 1.08Å | 1.08Å | |
| C31 | N3 | sing | 1.35Å | 1.35Å | Aromatic |
| N4 | C30 | sing | 1.34Å | 1.33Å | Aromatic |
| C30 | H38 | sing | 1.08Å | 1.08Å | |
| N4 | C31 | doub | 1.31Å | 1.37Å | Aromatic |
| C31 | H39 | sing | 1.08Å | 1.08Å | |
| N5 | C32 | sing | 1.47Å | 1.44Å | |
| N5 | H40 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.51Å | 1.56Å | |
| C32 | C34 | sing | 1.53Å | 1.52Å | |
| C32 | H41 | sing | 1.09Å | 1.10Å | |
| C33 | O5 | doub | 1.21Å | 1.28Å | |
| C34 | O6 | sing | 1.43Å | 1.42Å | |
| C34 | H42 | sing | 1.09Å | 1.10Å | |
| C34 | H43 | sing | 1.09Å | 1.10Å | |
| O6 | H44 | sing | 0.97Å | 0.95Å | |
| N6 | C35 | sing | 1.47Å | 1.45Å | |
| N6 | H45 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.53Å | 1.53Å | |
| C35 | C38 | sing | 1.51Å | 1.51Å | |
| C35 | H46 | sing | 1.09Å | 1.10Å | |
| C36 | C37 | sing | 1.53Å | 1.54Å | |
| C36 | O7 | sing | 1.43Å | 1.44Å | |
| 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 | |
| O7 | P1 | sing | 1.61Å | 1.60Å | |
| P1 | O8 | doub | 1.48Å | 1.48Å | |
| P1 | O9 | sing | 1.61Å | 1.53Å | |
| P1 | O10 | sing | 1.61Å | 1.51Å | |
| O9 | H51 | sing | 0.97Å | 0.95Å | |
| O10 | H52 | sing | 0.97Å | 0.95Å | |
| C38 | O11 | doub | 1.21Å | 1.23Å | |
| N7 | H53 | sing | 0.97Å | 1.00Å | |
| N7 | H54 | sing | 0.97Å | 1.00Å | |
| C11 | N2 | sing | 1.35Å | 1.35Å | |
| C12 | N5 | sing | 1.35Å | 1.47Å | |
| C33 | N6 | sing | 1.35Å | 1.31Å | |
| C38 | N7 | sing | 1.35Å | 1.48Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C7 | 123.5° | 119.9° |
| C1 | C2 | C3 | 118.9° | 120.1° |
| C2 | C1 | H1 | 118.3° | 120.1° |
| C1 | C2 | H2 | 120.5° | 119.9° |
| C1 | C7 | C6 | 118.0° | 119.7° |
| C1 | C7 | C8 | 122.0° | 120.2° |
| C7 | C1 | H1 | 118.2° | 120.0° |
| C2 | C3 | C4 | 117.4° | 119.8° |
| C2 | C3 | C5 | 117.2° | 120.3° |
| C3 | C2 | H2 | 120.5° | 120.0° |
| C4 | C3 | C5 | 125.1° | 119.8° |
| C3 | C4 | O1 | 112.1° | 109.4° |
| C3 | C4 | H3 | 108.8° | 109.4° |
| C3 | C4 | H4 | 108.8° | 109.5° |
| C3 | C5 | C6 | 123.4° | 120.1° |
| C3 | C5 | H6 | 118.3° | 119.9° |
| O1 | C4 | H3 | 108.8° | 109.5° |
| O1 | C4 | H4 | 108.8° | 109.5° |
| C4 | O1 | H5 | 109.5° | 113.9° |
| C5 | C6 | C7 | 118.8° | 119.9° |
| C6 | C5 | H6 | 118.3° | 119.9° |
| C5 | C6 | H7 | 120.6° | 120.0° |
| C6 | C7 | C8 | 119.8° | 120.2° |
| C7 | C6 | H7 | 120.6° | 120.1° |
| C7 | C8 | N1 | 117.4° | 120.0° |
| C7 | C8 | O2 | 118.0° | 120.0° |
| N1 | C8 | O2 | 124.6° | 120.0° |
| C8 | N1 | C9 | 124.6° | 120.0° |
| C8 | N1 | H8 | 117.7° | 120.0° |
| N1 | C9 | C10 | 106.6° | 109.5° |
| C9 | N1 | H8 | 117.7° | 120.0° |
| N1 | C9 | H9 | 110.2° | 109.5° |
| N1 | C9 | H10 | 110.2° | 109.4° |
| C9 | C10 | C11 | 109.5° | 109.4° |
| C10 | C9 | H9 | 110.2° | 109.5° |
| C10 | C9 | H10 | 110.2° | 109.5° |
| C9 | C10 | H11 | 109.5° | 109.5° |
| C9 | C10 | H12 | 109.4° | 109.5° |
| C10 | C11 | O3 | 121.7° | 120.0° |
| C11 | C10 | H11 | 109.5° | 109.4° |
| C11 | C10 | H12 | 109.5° | 109.4° |
| C10 | C11 | N2 | 112.9° | 120.0° |
| O3 | C11 | N2 | 125.0° | 120.0° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| O4 | C12 | C13 | 119.7° | 120.0° |
| O4 | C12 | N5 | 120.8° | 119.9° |
| C12 | C13 | N2 | 108.1° | 109.4° |
| C12 | C13 | C14 | 108.6° | 109.4° |
| C12 | C13 | H14 | 107.9° | 109.5° |
| C13 | C12 | N5 | 119.3° | 120.0° |
| C13 | N2 | H13 | 122.0° | 120.0° |
| N2 | C13 | C14 | 115.4° | 109.5° |
| N2 | C13 | H14 | 108.7° | 109.5° |
| C13 | N2 | C11 | 116.0° | 120.0° |
| H13 | N2 | C11 | 122.0° | 120.0° |
| C14 | C13 | H14 | 108.0° | 109.5° |
| C13 | C14 | C15 | 111.5° | 109.4° |
| C13 | C14 | H15 | 108.9° | 109.5° |
| C13 | C14 | H16 | 109.0° | 109.5° |
| C15 | C14 | H15 | 109.0° | 109.5° |
| C15 | C14 | H16 | 108.9° | 109.5° |
| C14 | C15 | C30 | 126.7° | 126.6° |
| C14 | C15 | N3 | 124.0° | 126.6° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| C30 | C15 | N3 | 109.2° | 106.8° |
| C15 | C30 | N4 | 108.5° | 108.0° |
| C15 | C30 | H38 | 125.7° | 126.0° |
| C15 | N3 | C16 | 122.2° | 126.4° |
| C15 | N3 | C31 | 106.6° | 107.2° |
| N3 | C16 | C17 | 101.7° | 109.5° |
| N3 | C16 | H17 | 111.4° | 109.5° |
| N3 | C16 | H18 | 111.4° | 109.4° |
| C16 | N3 | C31 | 130.9° | 126.4° |
| C17 | C16 | H17 | 111.3° | 109.5° |
| C17 | C16 | H18 | 111.4° | 109.5° |
| C16 | C17 | C18 | 102.5° | 109.4° |
| C16 | C17 | H19 | 111.2° | 109.5° |
| C16 | C17 | H20 | 111.2° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| C18 | C17 | H19 | 111.2° | 109.5° |
| C18 | C17 | H20 | 111.2° | 109.5° |
| C17 | C18 | C19 | 117.8° | 109.4° |
| C17 | C18 | H21 | 107.3° | 109.5° |
| C17 | C18 | H22 | 107.4° | 109.4° |
| H19 | C17 | H20 | 109.5° | 109.5° |
| C19 | C18 | H21 | 107.4° | 109.5° |
| C19 | C18 | H22 | 107.3° | 109.5° |
| C18 | C19 | C20 | 123.2° | 109.4° |
| C18 | C19 | H23 | 105.9° | 109.5° |
| C18 | C19 | H24 | 105.9° | 109.4° |
| H21 | C18 | H22 | 109.4° | 109.5° |
| C20 | C19 | H23 | 105.9° | 109.5° |
| C20 | C19 | H24 | 105.9° | 109.5° |
| C19 | C20 | C21 | 115.3° | 109.5° |
| C19 | C20 | H25 | 108.0° | 109.5° |
| C19 | C20 | H26 | 108.0° | 109.5° |
| H23 | C19 | H24 | 109.5° | 109.5° |
| C21 | C20 | H25 | 108.0° | 109.4° |
| C21 | C20 | H26 | 108.0° | 109.5° |
| C20 | C21 | C22 | 97.0° | 109.5° |
| C20 | C21 | H27 | 112.5° | 109.5° |
| C20 | C21 | H28 | 112.5° | 109.4° |
| H25 | C20 | H26 | 109.5° | 109.4° |
| C22 | C21 | H27 | 112.5° | 109.5° |
| C22 | C21 | H28 | 112.5° | 109.5° |
| C21 | C22 | C23 | 116.4° | 109.5° |
| C21 | C22 | H29 | 107.7° | 109.5° |
| C21 | C22 | H30 | 107.7° | 109.4° |
| H27 | C21 | H28 | 109.5° | 109.5° |
| C23 | C22 | H29 | 107.7° | 109.5° |
| C23 | C22 | H30 | 107.7° | 109.5° |
| C22 | C23 | C24 | 110.7° | 109.5° |
| C22 | C23 | H31 | 109.1° | 109.5° |
| C22 | C23 | H32 | 109.1° | 109.4° |
| H29 | C22 | H30 | 109.5° | 109.4° |
| C24 | C23 | H31 | 109.2° | 109.5° |
| C24 | C23 | H32 | 109.2° | 109.5° |
| C23 | C24 | C29 | 119.9° | 120.0° |
| C23 | C24 | C25 | 122.0° | 120.0° |
| H31 | C23 | H32 | 109.5° | 109.5° |
| C29 | C24 | C25 | 118.1° | 120.0° |
| C24 | C29 | C28 | 121.8° | 120.0° |
| C24 | C29 | H37 | 119.1° | 120.0° |
| C24 | C25 | C26 | 120.5° | 120.0° |
| C24 | C25 | H33 | 119.8° | 120.0° |
| C26 | C25 | H33 | 119.8° | 120.0° |
| C25 | C26 | C27 | 120.1° | 119.9° |
| C25 | C26 | H34 | 120.0° | 120.0° |
| C27 | C26 | H34 | 119.9° | 120.0° |
| C26 | C27 | C28 | 119.7° | 120.0° |
| C26 | C27 | H35 | 120.1° | 119.9° |
| C28 | C27 | H35 | 120.2° | 120.0° |
| C27 | C28 | C29 | 119.7° | 120.0° |
| C27 | C28 | H36 | 120.1° | 120.0° |
| C29 | C28 | H36 | 120.2° | 120.0° |
| C28 | C29 | H37 | 119.1° | 120.0° |
| N3 | C31 | N4 | 108.1° | 108.7° |
| N3 | C31 | H39 | 126.0° | 125.6° |
| N4 | C30 | H38 | 125.7° | 125.9° |
| C30 | N4 | C31 | 107.4° | 109.2° |
| N4 | C31 | H39 | 125.9° | 125.7° |
| C32 | N5 | H40 | 118.8° | 120.0° |
| N5 | C32 | C33 | 107.5° | 109.5° |
| N5 | C32 | C34 | 108.4° | 109.5° |
| N5 | C32 | H41 | 109.8° | 109.5° |
| C32 | N5 | C12 | 122.3° | 120.0° |
| H40 | N5 | C12 | 118.8° | 120.0° |
| C33 | C32 | C34 | 114.3° | 109.5° |
| C33 | C32 | H41 | 108.2° | 109.5° |
| C32 | C33 | O5 | 124.0° | 120.0° |
| C32 | C33 | N6 | 112.9° | 120.0° |
| C34 | C32 | H41 | 108.6° | 109.4° |
| C32 | C34 | O6 | 106.3° | 109.4° |
| C32 | C34 | H42 | 110.3° | 109.5° |
| C32 | C34 | H43 | 110.3° | 109.5° |
| O5 | C33 | N6 | 122.9° | 120.0° |
| O6 | C34 | H42 | 110.3° | 109.5° |
| O6 | C34 | H43 | 110.3° | 109.5° |
| C34 | O6 | H44 | 109.5° | 114.0° |
| H42 | C34 | H43 | 109.5° | 109.5° |
| C35 | N6 | H45 | 119.0° | 120.0° |
| N6 | C35 | C36 | 110.1° | 109.5° |
| N6 | C35 | C38 | 110.7° | 109.5° |
| N6 | C35 | H46 | 108.9° | 109.5° |
| C35 | N6 | C33 | 122.1° | 120.0° |
| H45 | N6 | C33 | 118.9° | 120.0° |
| C36 | C35 | C38 | 111.2° | 109.5° |
| C36 | C35 | H46 | 107.8° | 109.5° |
| C35 | C36 | C37 | 110.8° | 109.5° |
| C35 | C36 | O7 | 108.1° | 109.5° |
| C35 | C36 | H47 | 109.0° | 109.5° |
| C38 | C35 | H46 | 108.0° | 109.5° |
| C35 | C38 | O11 | 120.6° | 120.1° |
| C35 | C38 | N7 | 123.6° | 120.0° |
| C37 | C36 | O7 | 110.1° | 109.5° |
| C37 | C36 | H47 | 108.8° | 109.4° |
| C36 | C37 | H48 | 109.5° | 109.4° |
| C36 | C37 | H49 | 109.5° | 109.5° |
| C36 | C37 | H50 | 109.4° | 109.5° |
| O7 | C36 | H47 | 110.1° | 109.5° |
| C36 | O7 | P1 | 120.9° | 123.0° |
| H48 | C37 | H49 | 109.5° | 109.5° |
| H48 | C37 | H50 | 109.5° | 109.5° |
| H49 | C37 | H50 | 109.5° | 109.5° |
| O7 | P1 | O8 | 107.9° | 109.5° |
| O7 | P1 | O9 | 105.3° | 109.4° |
| O7 | P1 | O10 | 104.5° | 109.5° |
| O8 | P1 | O9 | 113.3° | 109.5° |
| O8 | P1 | O10 | 111.3° | 109.5° |
| O9 | P1 | O10 | 113.7° | 109.5° |
| P1 | O9 | H51 | 109.5° | 113.9° |
| P1 | O10 | H52 | 109.5° | 114.0° |
| O11 | C38 | N7 | 115.7° | 120.0° |
| H53 | N7 | H54 | 120.0° | 120.0° |
| H53 | N7 | C38 | 120.0° | 120.0° |
| H54 | N7 | C38 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C7 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 176.8° | 180.0° |
| C1 | C2 | C3 | C5 | 2.2° | 0.0° |
| C2 | C1 | C7 | C6 | 1.6° | 0.1° |
| C2 | C1 | C7 | C8 | 177.2° | 180.0° |
| C7 | C1 | C2 | C3 | 1.1° | 0.0° |
| C1 | C7 | C6 | C5 | 3.3° | 0.1° |
| C1 | C7 | C6 | C8 | 175.7° | 179.9° |
| C1 | C7 | C8 | N1 | 21.0° | 180.0° |
| C1 | C7 | C8 | O2 | 156.1° | 0.1° |
| C7 | C1 | C2 | H2 | 178.9° | 180.0° |
| C1 | C7 | C6 | H7 | 176.7° | 179.9° |
| C2 | C3 | C4 | C5 | 174.1° | 180.0° |
| C2 | C3 | C4 | O1 | 135.5° | 90.0° |
| C2 | C3 | C5 | C6 | 4.1° | 0.1° |
| C3 | C2 | C1 | H1 | 178.9° | 179.7° |
| C2 | C3 | C4 | H3 | 104.1° | 150.0° |
| C2 | C3 | C4 | H4 | 15.1° | 30.0° |
| C2 | C3 | C5 | H6 | 175.8° | 180.0° |
| C3 | C4 | O1 | H3 | 120.4° | 120.0° |
| C3 | C4 | O1 | H4 | 120.4° | 120.0° |
| C4 | C3 | C5 | C6 | 178.2° | 180.0° |
| C4 | C3 | C2 | H2 | 3.2° | 0.1° |
| C3 | C4 | H3 | H4 | 118.8° | 120.0° |
| C3 | C4 | O1 | H5 | 180.0° | 180.0° |
| C4 | C3 | C5 | H6 | 1.7° | 0.0° |
| C5 | C3 | C4 | O1 | 50.4° | 90.0° |
| C3 | C5 | C6 | H6 | 180.0° | 179.9° |
| C3 | C5 | C6 | C7 | 4.7° | 0.1° |
| C5 | C3 | C2 | H2 | 177.8° | 180.0° |
| C5 | C3 | C4 | H3 | 70.0° | 30.0° |
| C5 | C3 | C4 | H4 | 170.8° | 150.0° |
| C3 | C5 | C6 | H7 | 175.2° | 179.9° |
| O1 | C4 | H3 | H4 | 118.8° | 120.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 179.0° | 180.0° |
| C6 | C7 | C8 | N1 | 163.5° | 0.1° |
| C6 | C7 | C8 | O2 | 19.4° | 179.9° |
| C6 | C7 | C1 | H1 | 178.4° | 179.8° |
| C7 | C6 | C5 | H6 | 175.2° | 180.0° |
| C7 | C8 | N1 | O2 | 176.9° | 179.9° |
| C7 | C8 | N1 | C9 | 179.4° | 180.0° |
| C8 | C7 | C1 | H1 | 2.8° | 0.4° |
| C8 | C7 | C6 | H7 | 1.0° | 0.1° |
| C7 | C8 | N1 | H8 | 0.6° | 0.0° |
| C8 | N1 | C9 | H8 | 180.0° | 180.0° |
| C8 | N1 | C9 | C10 | 69.3° | 180.0° |
| C8 | N1 | C9 | H9 | 50.2° | 60.0° |
| C8 | N1 | C9 | H10 | 171.1° | 60.0° |
| O2 | C8 | N1 | C9 | 2.5° | 0.0° |
| O2 | C8 | N1 | H8 | 177.5° | 180.0° |
| N1 | C9 | C10 | H9 | 119.5° | 120.0° |
| N1 | C9 | C10 | H10 | 119.6° | 120.0° |
| N1 | C9 | C10 | C11 | 76.0° | 180.0° |
| N1 | C9 | H9 | H10 | 121.4° | 120.0° |
| N1 | C9 | C10 | H11 | 44.0° | 60.0° |
| N1 | C9 | C10 | H12 | 164.0° | 60.0° |
| C9 | C10 | C11 | H11 | 120.0° | 120.0° |
| C9 | C10 | C11 | H12 | 120.0° | 120.0° |
| C9 | C10 | C11 | O3 | 5.7° | 0.0° |
| C10 | C9 | N1 | H8 | 110.6° | 0.0° |
| C10 | C9 | H9 | H10 | 121.3° | 120.0° |
| C9 | C10 | H11 | H12 | 120.0° | 120.1° |
| C9 | C10 | C11 | N2 | 178.7° | 180.0° |
| C10 | C11 | O3 | N2 | 172.1° | 180.0° |
| C11 | C10 | C9 | H9 | 164.4° | 60.0° |
| C11 | C10 | C9 | H10 | 43.5° | 60.0° |
| C11 | C10 | H11 | H12 | 120.0° | 120.0° |
| C10 | C11 | N2 | C13 | 177.4° | 180.0° |
| C10 | C11 | N2 | H13 | 2.6° | 0.1° |
| O3 | C11 | C10 | H11 | 114.3° | 120.0° |
| O3 | C11 | C10 | H12 | 125.7° | 120.0° |
| O3 | C11 | N2 | C13 | 4.7° | 0.0° |
| O3 | C11 | N2 | H13 | 175.3° | 179.9° |
| H1 | C1 | C2 | H2 | 1.1° | 0.3° |
| H3 | C4 | O1 | H5 | 59.6° | 60.0° |
| H4 | C4 | O1 | H5 | 59.6° | 60.0° |
| H6 | C5 | C6 | H7 | 4.8° | 0.0° |
| H8 | N1 | C9 | H9 | 129.8° | 120.0° |
| H8 | N1 | C9 | H10 | 8.9° | 120.0° |
| H9 | C9 | C10 | H11 | 75.5° | 180.0° |
| H9 | C9 | C10 | H12 | 44.4° | 60.0° |
| H10 | C9 | C10 | H11 | 163.5° | 59.9° |
| H10 | C9 | C10 | H12 | 76.5° | 180.0° |
| H11 | C10 | C11 | N2 | 58.7° | 60.0° |
| H12 | C10 | C11 | N2 | 61.3° | 60.0° |
| O4 | C12 | C13 | N5 | 174.8° | 180.0° |
| O4 | C12 | C13 | N2 | 11.0° | 0.0° |
| O4 | C12 | C13 | C14 | 114.8° | 120.0° |
| O4 | C12 | C13 | H14 | 128.4° | 120.0° |
| O4 | C12 | N5 | C32 | 1.1° | 0.0° |
| O4 | C12 | N5 | H40 | 178.9° | 180.0° |
| C12 | C13 | N2 | C14 | 121.7° | 119.9° |
| C12 | C13 | N2 | H14 | 116.9° | 120.0° |
| C12 | C13 | N2 | H13 | 29.6° | 95.0° |
| C12 | C13 | C14 | H14 | 116.7° | 120.0° |
| C12 | C13 | C14 | C15 | 74.1° | 175.0° |
| C12 | C13 | C14 | H15 | 46.3° | 65.0° |
| C12 | C13 | C14 | H16 | 165.7° | 55.0° |
| C13 | C12 | N5 | C32 | 175.8° | 180.0° |
| C13 | C12 | N5 | H40 | 4.2° | 0.0° |
| C12 | C13 | N2 | C11 | 150.4° | 85.1° |
| C13 | N2 | H13 | C11 | 180.0° | 179.9° |
| N2 | C13 | C14 | H14 | 121.8° | 120.1° |
| N2 | C13 | C14 | C15 | 47.4° | 65.0° |
| N2 | C13 | C14 | H15 | 167.7° | 54.9° |
| N2 | C13 | C14 | H16 | 72.9° | 175.0° |
| N2 | C13 | C12 | N5 | 163.8° | 180.0° |
| H13 | N2 | C13 | C14 | 92.2° | 24.9° |
| H13 | N2 | C13 | H14 | 146.4° | 144.9° |
| C13 | C14 | C15 | H15 | 120.3° | 120.0° |
| C13 | C14 | C15 | H16 | 120.3° | 120.0° |
| C13 | C14 | H15 | H16 | 119.1° | 120.0° |
| C13 | C14 | C15 | C30 | 77.9° | 84.7° |
| C13 | C14 | C15 | N3 | 99.1° | 95.0° |
| C14 | C13 | N2 | C11 | 87.9° | 155.0° |
| C14 | C13 | C12 | N5 | 70.4° | 60.0° |
| H14 | C13 | C14 | C15 | 169.2° | 55.0° |
| H14 | C13 | C14 | H15 | 70.5° | 175.0° |
| H14 | C13 | C14 | H16 | 48.9° | 65.0° |
| H14 | C13 | N2 | C11 | 33.6° | 35.0° |
| H14 | C13 | C12 | N5 | 46.4° | 60.0° |
| C15 | C14 | H15 | H16 | 119.0° | 120.0° |
| C14 | C15 | C30 | N3 | 177.4° | 179.8° |
| C14 | C15 | N3 | C16 | 6.1° | 0.0° |
| C14 | C15 | N3 | C31 | 179.8° | 180.0° |
| C14 | C15 | C30 | N4 | 178.3° | 180.0° |
| C14 | C15 | C30 | H38 | 1.7° | 0.1° |
| H15 | C14 | C15 | C30 | 42.4° | 35.3° |
| H15 | C14 | C15 | N3 | 140.6° | 145.0° |
| H16 | C14 | C15 | C30 | 161.8° | 155.3° |
| H16 | C14 | C15 | N3 | 21.2° | 25.0° |
| C30 | C15 | N3 | C16 | 176.4° | 179.8° |
| C30 | C15 | N3 | C31 | 2.7° | 0.2° |
| C15 | C30 | N4 | H38 | 180.0° | 179.9° |
| C15 | C30 | N4 | C31 | 1.3° | 0.1° |
| C15 | N3 | C16 | C31 | 172.0° | 180.0° |
| C15 | N3 | C16 | C17 | 86.5° | 85.0° |
| C15 | N3 | C16 | H17 | 32.2° | 35.0° |
| C15 | N3 | C16 | H18 | 154.8° | 155.0° |
| N3 | C15 | C30 | N4 | 0.9° | 0.2° |
| N3 | C15 | C30 | H38 | 179.1° | 179.7° |
| C15 | N3 | C31 | N4 | 3.5° | 0.2° |
| C15 | N3 | C31 | H39 | 176.5° | 180.0° |
| N3 | C16 | C17 | H17 | 118.7° | 120.0° |
| N3 | C16 | C17 | H18 | 118.8° | 119.9° |
| N3 | C16 | H17 | H18 | 123.6° | 120.0° |
| N3 | C16 | C17 | C18 | 172.6° | 180.0° |
| N3 | C16 | C17 | H19 | 68.5° | 60.0° |
| N3 | C16 | C17 | H20 | 53.8° | 60.0° |
| C16 | N3 | C31 | N4 | 176.4° | 179.8° |
| C16 | N3 | C31 | H39 | 3.6° | 0.0° |
| C17 | C16 | H17 | H18 | 123.6° | 120.0° |
| C16 | C17 | C18 | H19 | 118.9° | 120.0° |
| C16 | C17 | C18 | H20 | 118.9° | 120.0° |
| C16 | C17 | H19 | H20 | 123.3° | 120.0° |
| C16 | C17 | C18 | C19 | 160.2° | 180.0° |
| C16 | C17 | C18 | H21 | 78.6° | 60.0° |
| C16 | C17 | C18 | H22 | 39.0° | 60.0° |
| C17 | C16 | N3 | C31 | 85.5° | 95.0° |
| H17 | C16 | C17 | C18 | 53.9° | 60.0° |
| H17 | C16 | C17 | H19 | 172.8° | 60.0° |
| H17 | C16 | C17 | H20 | 65.0° | 180.0° |
| H17 | C16 | N3 | C31 | 155.7° | 145.0° |
| H18 | C16 | C17 | C18 | 68.6° | 60.0° |
| H18 | C16 | C17 | H19 | 50.3° | 179.9° |
| H18 | C16 | C17 | H20 | 172.5° | 59.9° |
| H18 | C16 | N3 | C31 | 33.2° | 25.0° |
| C18 | C17 | H19 | H20 | 123.2° | 120.0° |
| C17 | C18 | C19 | H21 | 121.2° | 120.0° |
| C17 | C18 | C19 | H22 | 121.2° | 119.9° |
| C17 | C18 | H21 | H22 | 116.2° | 120.0° |
| C17 | C18 | C19 | C20 | 86.2° | 180.0° |
| C17 | C18 | C19 | H23 | 152.0° | 60.0° |
| C17 | C18 | C19 | H24 | 35.7° | 60.0° |
| H19 | C17 | C18 | C19 | 41.3° | 60.0° |
| H19 | C17 | C18 | H21 | 162.5° | 180.0° |
| H19 | C17 | C18 | H22 | 79.9° | 60.0° |
| H20 | C17 | C18 | C19 | 80.9° | 60.1° |
| H20 | C17 | C18 | H21 | 40.3° | 59.9° |
| H20 | C17 | C18 | H22 | 157.9° | 179.9° |
| C19 | C18 | H21 | H22 | 116.2° | 120.1° |
| C18 | C19 | C20 | H23 | 121.9° | 120.1° |
| C18 | C19 | C20 | H24 | 121.9° | 119.9° |
| C18 | C19 | H23 | H24 | 113.8° | 120.0° |
| C18 | C19 | C20 | C21 | 135.6° | 180.0° |
| C18 | C19 | C20 | H25 | 103.5° | 60.0° |
| C18 | C19 | C20 | H26 | 14.8° | 60.0° |
| H21 | C18 | C19 | C20 | 35.0° | 60.0° |
| H21 | C18 | C19 | H23 | 86.9° | 179.9° |
| H21 | C18 | C19 | H24 | 156.9° | 59.9° |
| H22 | C18 | C19 | C20 | 152.6° | 60.1° |
| H22 | C18 | C19 | H23 | 30.7° | 60.0° |
| H22 | C18 | C19 | H24 | 85.5° | 180.0° |
| C20 | C19 | H23 | H24 | 113.8° | 120.0° |
| C19 | C20 | C21 | H25 | 120.9° | 120.0° |
| C19 | C20 | C21 | H26 | 120.9° | 120.0° |
| C19 | C20 | H25 | H26 | 117.4° | 120.0° |
| C19 | C20 | C21 | C22 | 154.0° | 180.0° |
| C19 | C20 | C21 | H27 | 36.0° | 59.9° |
| C19 | C20 | C21 | H28 | 88.1° | 60.0° |
| H23 | C19 | C20 | C21 | 13.7° | 60.0° |
| H23 | C19 | C20 | H25 | 134.6° | 180.0° |
| H23 | C19 | C20 | H26 | 107.1° | 60.0° |
| H24 | C19 | C20 | C21 | 102.5° | 60.0° |
| H24 | C19 | C20 | H25 | 18.3° | 59.9° |
| H24 | C19 | C20 | H26 | 136.6° | 179.9° |
| C21 | C20 | H25 | H26 | 117.3° | 120.0° |
| C20 | C21 | C22 | H27 | 117.9° | 120.0° |
| C20 | C21 | C22 | H28 | 117.9° | 120.0° |
| C20 | C21 | H27 | H28 | 125.8° | 119.9° |
| C20 | C21 | C22 | C23 | 130.1° | 180.0° |
| C20 | C21 | C22 | H29 | 9.2° | 60.0° |
| C20 | C21 | C22 | H30 | 108.8° | 60.0° |
| H25 | C20 | C21 | C22 | 85.2° | 60.0° |
| H25 | C20 | C21 | H27 | 156.9° | 180.0° |
| H25 | C20 | C21 | H28 | 32.7° | 60.0° |
| H26 | C20 | C21 | C22 | 33.1° | 60.0° |
| H26 | C20 | C21 | H27 | 84.8° | 60.1° |
| H26 | C20 | C21 | H28 | 151.0° | 180.0° |
| C22 | C21 | H27 | H28 | 125.9° | 120.0° |
| C21 | C22 | C23 | H29 | 121.0° | 120.1° |
| C21 | C22 | C23 | H30 | 121.0° | 120.0° |
| C21 | C22 | H29 | H30 | 116.8° | 120.0° |
| C21 | C22 | C23 | C24 | 78.5° | 180.0° |
| C21 | C22 | C23 | H31 | 41.7° | 59.9° |
| C21 | C22 | C23 | H32 | 161.3° | 60.1° |
| H27 | C21 | C22 | C23 | 112.0° | 59.9° |
| H27 | C21 | C22 | H29 | 127.1° | NaN° |
| H27 | C21 | C22 | H30 | 9.0° | 60.0° |
| H28 | C21 | C22 | C23 | 12.2° | 60.1° |
| H28 | C21 | C22 | H29 | 108.8° | 60.0° |
| H28 | C21 | C22 | H30 | 133.2° | 179.9° |
| C23 | C22 | H29 | H30 | 116.9° | 120.0° |
| C22 | C23 | C24 | H31 | 120.1° | 120.1° |
| C22 | C23 | C24 | H32 | 120.2° | 119.9° |
| C22 | C23 | H31 | H32 | 119.4° | 119.9° |
| C22 | C23 | C24 | C29 | 70.4° | 90.0° |
| C22 | C23 | C24 | C25 | 111.1° | 89.7° |
| H29 | C22 | C23 | C24 | 160.5° | 59.9° |
| H29 | C22 | C23 | H31 | 79.3° | NaN° |
| H29 | C22 | C23 | H32 | 40.3° | 60.0° |
| H30 | C22 | C23 | C24 | 42.5° | 60.0° |
| H30 | C22 | C23 | H31 | 162.7° | 60.0° |
| H30 | C22 | C23 | H32 | 77.7° | 180.0° |
| C24 | C23 | H31 | H32 | 119.5° | 120.0° |
| C23 | C24 | C29 | C25 | 178.5° | 179.7° |
| C23 | C24 | C25 | C26 | 178.5° | 179.9° |
| C23 | C24 | C25 | H33 | 1.6° | 0.0° |
| C23 | C24 | C29 | C28 | 178.4° | 179.8° |
| C23 | C24 | C29 | H37 | 1.6° | 0.0° |
| H31 | C23 | C24 | C29 | 169.4° | 30.0° |
| H31 | C23 | C24 | C25 | 9.0° | 150.2° |
| H32 | C23 | C24 | C29 | 49.8° | 150.1° |
| H32 | C23 | C24 | C25 | 128.7° | 30.2° |
| C29 | C24 | C25 | C26 | 3.1° | 0.2° |
| C29 | C24 | C25 | H33 | 176.9° | 179.7° |
| C24 | C29 | C28 | C27 | 1.8° | 0.5° |
| C24 | C29 | C28 | H37 | 180.0° | 179.7° |
| C24 | C29 | C28 | H36 | 178.2° | 179.7° |
| C24 | C25 | C26 | H33 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 1.8° | 0.0° |
| C24 | C25 | C26 | H34 | 178.3° | 180.0° |
| C25 | C24 | C29 | C28 | 3.1° | 0.5° |
| C25 | C24 | C29 | H37 | 176.9° | 179.7° |
| C25 | C26 | C27 | H34 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.4° | 0.0° |
| C25 | C26 | C27 | H35 | 179.6° | 179.9° |
| H33 | C25 | C26 | C27 | 178.2° | 180.0° |
| H33 | C25 | C26 | H34 | 1.7° | 0.1° |
| C26 | C27 | C28 | H35 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.4° | 0.3° |
| C26 | C27 | C28 | H36 | 179.6° | 180.0° |
| H34 | C26 | C27 | C28 | 179.6° | 179.9° |
| H34 | C26 | C27 | H35 | 0.4° | 0.0° |
| C27 | C28 | C29 | H36 | 180.0° | 179.7° |
| C27 | C28 | C29 | H37 | 178.1° | 179.7° |
| H35 | C27 | C28 | C29 | 179.6° | 179.8° |
| H35 | C27 | C28 | H36 | 0.4° | 0.0° |
| H36 | C28 | C29 | H37 | 1.9° | 0.0° |
| N3 | C31 | N4 | C30 | 3.0° | 0.0° |
| N3 | C31 | N4 | H39 | 180.0° | 179.8° |
| C30 | N4 | C31 | H39 | 177.1° | 179.8° |
| H38 | C30 | N4 | C31 | 178.7° | 179.8° |
| C32 | N5 | H40 | C12 | 180.0° | 180.0° |
| N5 | C32 | C33 | C34 | 120.4° | 120.0° |
| N5 | C32 | C33 | H41 | 118.5° | 120.0° |
| N5 | C32 | C34 | H41 | 119.2° | 120.0° |
| N5 | C32 | C33 | O5 | 1.1° | 0.0° |
| N5 | C32 | C34 | O6 | 62.4° | 65.0° |
| N5 | C32 | C34 | H42 | 178.1° | 175.0° |
| N5 | C32 | C34 | H43 | 57.1° | 55.0° |
| N5 | C32 | C33 | N6 | 177.0° | 180.0° |
| H40 | N5 | C32 | C33 | 107.3° | 25.0° |
| H40 | N5 | C32 | C34 | 16.7° | 95.0° |
| H40 | N5 | C32 | H41 | 135.2° | 145.0° |
| C33 | C32 | C34 | H41 | 120.9° | 120.0° |
| C32 | C33 | O5 | N6 | 175.5° | 180.0° |
| C33 | C32 | C34 | O6 | 57.5° | 55.0° |
| C33 | C32 | C34 | H42 | 62.0° | 65.0° |
| C33 | C32 | C34 | H43 | 177.0° | 175.0° |
| C32 | C33 | N6 | C35 | 170.3° | 180.0° |
| C32 | C33 | N6 | H45 | 9.7° | 0.1° |
| C33 | C32 | N5 | C12 | 72.6° | 155.0° |
| C34 | C32 | C33 | O5 | 121.4° | 120.0° |
| C32 | C34 | O6 | H42 | 119.5° | 120.0° |
| C32 | C34 | O6 | H43 | 119.5° | 120.0° |
| C32 | C34 | H42 | H43 | 121.5° | 120.0° |
| C32 | C34 | O6 | H44 | 180.0° | 180.0° |
| C34 | C32 | N5 | C12 | 163.3° | 85.0° |
| C34 | C32 | C33 | N6 | 62.7° | 60.0° |
| H41 | C32 | C33 | O5 | 117.4° | 120.0° |
| H41 | C32 | C34 | O6 | 178.4° | 175.0° |
| H41 | C32 | C34 | H42 | 58.9° | 55.0° |
| H41 | C32 | C34 | H43 | 62.1° | 65.0° |
| H41 | C32 | N5 | C12 | 44.8° | 35.0° |
| H41 | C32 | C33 | N6 | 58.5° | 60.0° |
| O5 | C33 | N6 | C35 | 5.6° | 0.0° |
| O5 | C33 | N6 | H45 | 174.3° | 180.0° |
| O6 | C34 | H42 | H43 | 121.5° | 120.0° |
| H42 | C34 | O6 | H44 | 60.5° | 60.0° |
| H43 | C34 | O6 | H44 | 60.5° | 60.0° |
| C35 | N6 | H45 | C33 | 180.0° | 179.9° |
| N6 | C35 | C36 | C38 | 123.1° | 120.0° |
| N6 | C35 | C36 | H46 | 118.7° | 120.0° |
| N6 | C35 | C38 | H46 | 119.1° | 120.0° |
| N6 | C35 | C36 | C37 | 178.2° | 55.0° |
| N6 | C35 | C36 | O7 | 61.1° | 65.0° |
| N6 | C35 | C36 | H47 | 58.6° | 175.0° |
| N6 | C35 | C38 | O11 | 50.0° | 0.0° |
| N6 | C35 | C38 | N7 | 131.6° | 180.0° |
| H45 | N6 | C35 | C36 | 5.0° | 25.0° |
| H45 | N6 | C35 | C38 | 118.4° | 94.9° |
| H45 | N6 | C35 | H46 | 123.0° | 145.1° |
| C36 | C35 | C38 | H46 | 118.1° | 120.0° |
| C35 | C36 | C37 | O7 | 119.5° | 120.1° |
| C35 | C36 | C37 | H47 | 119.7° | 120.0° |
| C35 | C36 | O7 | H47 | 119.0° | 120.0° |
| C35 | C36 | C37 | H48 | 180.0° | 60.0° |
| C35 | C36 | C37 | H49 | 60.0° | 180.0° |
| C35 | C36 | C37 | H50 | 60.0° | 60.0° |
| C35 | C36 | O7 | P1 | 113.2° | 120.0° |
| C36 | C35 | C38 | O11 | 72.8° | 120.0° |
| C36 | C35 | N6 | C33 | 175.0° | 155.0° |
| C36 | C35 | C38 | N7 | 105.7° | 60.0° |
| C38 | C35 | C36 | C37 | 55.1° | 175.0° |
| C38 | C35 | C36 | O7 | 175.8° | 55.0° |
| C38 | C35 | C36 | H47 | 64.5° | 65.1° |
| C35 | C38 | O11 | N7 | 178.6° | 179.9° |
| C35 | C38 | N7 | H53 | 178.5° | 0.0° |
| C35 | C38 | N7 | H54 | 1.4° | 180.0° |
| C38 | C35 | N6 | C33 | 61.6° | 85.0° |
| H46 | C35 | C36 | C37 | 63.1° | 65.0° |
| H46 | C35 | C36 | O7 | 57.6° | 175.0° |
| H46 | C35 | C36 | H47 | 177.3° | 54.9° |
| H46 | C35 | C38 | O11 | 169.1° | 119.9° |
| H46 | C35 | N6 | C33 | 57.0° | 35.0° |
| H46 | C35 | C38 | N7 | 12.4° | 60.0° |
| C37 | C36 | O7 | H47 | 119.9° | 119.9° |
| C36 | C37 | H48 | H49 | 120.0° | 120.0° |
| C36 | C37 | H48 | H50 | 120.0° | 120.0° |
| C36 | C37 | H49 | H50 | 120.0° | 120.0° |
| C37 | C36 | O7 | P1 | 125.7° | 120.0° |
| O7 | C36 | C37 | H48 | 60.5° | 60.1° |
| O7 | C36 | C37 | H49 | 179.5° | 59.9° |
| O7 | C36 | C37 | H50 | 59.5° | 180.0° |
| C36 | O7 | P1 | O8 | 56.9° | 54.9° |
| C36 | O7 | P1 | O9 | 178.2° | 65.0° |
| C36 | O7 | P1 | O10 | 61.7° | 175.0° |
| H47 | C36 | C37 | H48 | 60.3° | 180.0° |
| H47 | C36 | C37 | H49 | 59.7° | 60.0° |
| H47 | C36 | C37 | H50 | 179.7° | 60.0° |
| H47 | C36 | O7 | P1 | 5.7° | 0.1° |
| H48 | C37 | H49 | H50 | 120.0° | 120.0° |
| O7 | P1 | O8 | O9 | 116.2° | 120.0° |
| O7 | P1 | O8 | O10 | 114.2° | 120.0° |
| O7 | P1 | O9 | O10 | 113.8° | 120.0° |
| O7 | P1 | O9 | H51 | 117.7° | 60.0° |
| O7 | P1 | O10 | H52 | 116.3° | 180.0° |
| O8 | P1 | O9 | O10 | 128.5° | 120.0° |
| O8 | P1 | O9 | H51 | 0.0° | 180.0° |
| O8 | P1 | O10 | H52 | 0.0° | 60.0° |
| O9 | P1 | O10 | H52 | 129.5° | 60.0° |
| O10 | P1 | O9 | H51 | 128.5° | 60.0° |
| O11 | C38 | N7 | H53 | 0.0° | 180.0° |
| O11 | C38 | N7 | H54 | 180.0° | 0.0° |
| H53 | N7 | H54 | C38 | 179.9° | 180.0° |
