PRD_000671
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | O2 | sing | 1.35Å | 1.37Å | |
| O2 | C2 | sing | 1.45Å | 1.46Å | |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.45Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.46Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.44Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.44Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.44Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.47Å | 1.46Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | C11 | sing | 1.53Å | 1.55Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.24Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | C14 | sing | 1.53Å | 1.51Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | C15 | sing | 1.47Å | 1.46Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | O4 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | O5 | doub | 1.21Å | 1.25Å | |
| C19 | O6 | sing | 1.34Å | 1.25Å | |
| O6 | H25 | sing | 0.97Å | 0.95Å | |
| N3 | C20 | sing | 1.46Å | 1.45Å | |
| N3 | H26 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | C22 | sing | 1.53Å | 1.54Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | O7 | doub | 1.21Å | 1.23Å | |
| C22 | O8 | sing | 1.43Å | 1.43Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| O8 | H29 | sing | 0.97Å | 0.95Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| N4 | N5 | sing | 1.40Å | 1.44Å | |
| N4 | C24 | sing | 1.46Å | 1.48Å | |
| N4 | C25 | sing | 1.35Å | 1.36Å | |
| N5 | H33 | sing | 0.97Å | 1.00Å | |
| C24 | C26 | sing | 1.51Å | 1.50Å | |
| C24 | H34 | sing | 1.09Å | 1.10Å | |
| C24 | H35 | sing | 1.09Å | 1.10Å | |
| C25 | O9 | doub | 1.21Å | 1.23Å | |
| C25 | C27 | sing | 1.51Å | 1.53Å | |
| C26 | O10 | doub | 1.21Å | 1.26Å | |
| C26 | O11 | sing | 1.34Å | 1.26Å | |
| O11 | H36 | sing | 0.97Å | 0.95Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.51Å | 1.51Å | |
| C28 | O14 | sing | 1.43Å | 1.43Å | |
| C28 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | O12 | doub | 1.21Å | 1.22Å | |
| C29 | N6 | sing | 1.35Å | 1.36Å | |
| N6 | C30 | sing | 1.47Å | 1.47Å | |
| N6 | H40 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C30 | C32 | sing | 1.51Å | 1.53Å | |
| C30 | H41 | sing | 1.09Å | 1.10Å | |
| C31 | H42 | sing | 1.09Å | 1.10Å | |
| C31 | H43 | sing | 1.09Å | 1.10Å | |
| C31 | H44 | sing | 1.09Å | 1.10Å | |
| C32 | O13 | doub | 1.21Å | 1.23Å | |
| C32 | N7 | sing | 1.35Å | 1.37Å | |
| N7 | C33 | sing | 1.47Å | 1.47Å | |
| N7 | H45 | sing | 0.97Å | 1.00Å | |
| C33 | C37 | sing | 1.51Å | 1.54Å | |
| C33 | H46 | sing | 1.09Å | 1.10Å | |
| C33 | H47 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | doub | 1.38Å | 1.42Å | Aromatic |
| C34 | C39 | sing | 1.38Å | 1.42Å | Aromatic |
| C34 | H48 | sing | 1.08Å | 1.08Å | |
| C35 | C36 | sing | 1.38Å | 1.42Å | Aromatic |
| C35 | H49 | sing | 1.08Å | 1.08Å | |
| C36 | C37 | doub | 1.38Å | 1.43Å | Aromatic |
| C36 | H50 | sing | 1.08Å | 1.08Å | |
| C37 | C38 | sing | 1.38Å | 1.43Å | Aromatic |
| C38 | C39 | doub | 1.38Å | 1.43Å | Aromatic |
| C38 | H51 | sing | 1.08Å | 1.08Å | |
| C39 | H52 | sing | 1.08Å | 1.08Å | |
| O14 | H53 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.32Å | |
| C21 | N5 | sing | 1.35Å | 1.30Å | |
| C10 | N2 | sing | 1.35Å | 1.33Å | |
| C16 | N3 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 127.1° | 120.0° |
| O1 | C1 | N1 | 157.2° | 120.0° |
| C1 | O2 | C2 | 117.7° | 117.0° |
| O2 | C1 | N1 | 75.7° | 120.0° |
| O2 | C2 | C3 | 115.3° | 109.5° |
| O2 | C2 | H1 | 108.0° | 109.5° |
| O2 | C2 | H2 | 108.0° | 109.5° |
| C3 | C2 | H1 | 108.0° | 109.4° |
| C3 | C2 | H2 | 108.0° | 109.5° |
| C2 | C3 | C4 | 117.7° | 120.0° |
| C2 | C3 | C8 | 123.1° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| C4 | C3 | C8 | 119.2° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | H3 | 120.0° | 120.0° |
| C3 | C8 | C7 | 120.1° | 120.0° |
| C3 | C8 | H7 | 120.0° | 120.0° |
| C5 | C4 | H3 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C4 | C5 | H4 | 119.9° | 120.0° |
| C6 | C5 | H4 | 119.9° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C5 | C6 | H5 | 119.8° | 120.0° |
| C7 | C6 | H5 | 119.7° | 119.9° |
| C6 | C7 | C8 | 120.0° | 119.9° |
| C6 | C7 | H6 | 120.0° | 120.0° |
| C8 | C7 | H6 | 120.0° | 120.0° |
| C7 | C8 | H7 | 120.0° | 120.0° |
| C9 | N1 | H8 | 118.3° | 120.0° |
| N1 | C9 | C10 | 109.0° | 109.5° |
| N1 | C9 | C11 | 110.3° | 109.5° |
| N1 | C9 | H9 | 110.4° | 109.5° |
| C9 | N1 | C1 | 123.4° | 120.0° |
| H8 | N1 | C1 | 118.3° | 120.0° |
| C10 | C9 | C11 | 108.6° | 109.5° |
| C10 | C9 | H9 | 109.4° | 109.4° |
| C9 | C10 | O3 | 120.6° | 120.0° |
| C9 | C10 | N2 | 116.8° | 120.0° |
| C11 | C9 | H9 | 109.2° | 109.5° |
| C9 | C11 | C12 | 110.7° | 109.5° |
| C9 | C11 | C13 | 109.8° | 109.5° |
| C9 | C11 | H10 | 108.7° | 109.5° |
| O3 | C10 | N2 | 122.6° | 120.0° |
| C12 | C11 | C13 | 109.7° | 109.5° |
| C12 | C11 | H10 | 109.0° | 109.5° |
| C11 | C12 | C14 | 114.8° | 109.5° |
| C11 | C12 | H11 | 108.1° | 109.4° |
| C11 | C12 | H12 | 108.1° | 109.5° |
| C13 | C11 | H10 | 109.0° | 109.5° |
| C11 | C13 | H13 | 109.5° | 109.4° |
| C11 | C13 | H14 | 109.5° | 109.5° |
| C11 | C13 | H15 | 109.4° | 109.4° |
| C14 | C12 | H11 | 108.1° | 109.5° |
| C14 | C12 | H12 | 108.1° | 109.4° |
| C12 | C14 | H16 | 109.5° | 109.5° |
| C12 | C14 | H17 | 109.5° | 109.5° |
| C12 | C14 | H18 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.4° | 109.5° |
| H13 | C13 | H15 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H16 | C14 | H18 | 109.4° | 109.4° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| C15 | N2 | H19 | 119.7° | 120.0° |
| N2 | C15 | C16 | 107.7° | 109.5° |
| N2 | C15 | C17 | 110.8° | 109.5° |
| N2 | C15 | H20 | 109.8° | 109.5° |
| C15 | N2 | C10 | 120.6° | 120.0° |
| H19 | N2 | C10 | 119.7° | 120.0° |
| C16 | C15 | C17 | 110.8° | 109.5° |
| C16 | C15 | H20 | 109.0° | 109.5° |
| C15 | C16 | O4 | 120.5° | 120.0° |
| C15 | C16 | N3 | 116.9° | 120.0° |
| C17 | C15 | H20 | 108.7° | 109.4° |
| C15 | C17 | C18 | 113.6° | 109.5° |
| C15 | C17 | H21 | 108.4° | 109.4° |
| C15 | C17 | H22 | 108.4° | 109.5° |
| O4 | C16 | N3 | 122.6° | 120.0° |
| C18 | C17 | H21 | 108.4° | 109.4° |
| C18 | C17 | H22 | 108.4° | 109.5° |
| C17 | C18 | C19 | 113.3° | 109.5° |
| C17 | C18 | H23 | 108.5° | 109.4° |
| C17 | C18 | H24 | 108.5° | 109.5° |
| H21 | C17 | H22 | 109.4° | 109.4° |
| C19 | C18 | H23 | 108.5° | 109.4° |
| C19 | C18 | H24 | 108.5° | 109.5° |
| C18 | C19 | O5 | 119.5° | 120.0° |
| C18 | C19 | O6 | 118.1° | 120.0° |
| H23 | C18 | H24 | 109.5° | 109.5° |
| O5 | C19 | O6 | 122.4° | 120.0° |
| C19 | O6 | H25 | 109.5° | 117.0° |
| C20 | N3 | H26 | 120.0° | 120.0° |
| N3 | C20 | C21 | 114.5° | 109.5° |
| N3 | C20 | C22 | 110.9° | 109.5° |
| N3 | C20 | H27 | 108.4° | 109.5° |
| C20 | N3 | C16 | 120.1° | 120.0° |
| H26 | N3 | C16 | 120.0° | 120.0° |
| C21 | C20 | C22 | 107.8° | 109.5° |
| C21 | C20 | H27 | 107.7° | 109.4° |
| C20 | C21 | O7 | 120.7° | 120.0° |
| C20 | C21 | N5 | 119.1° | 120.1° |
| C22 | C20 | H27 | 107.3° | 109.5° |
| C20 | C22 | O8 | 109.5° | 109.5° |
| C20 | C22 | C23 | 110.4° | 109.5° |
| C20 | C22 | H28 | 108.6° | 109.5° |
| O7 | C21 | N5 | 120.2° | 120.0° |
| O8 | C22 | C23 | 109.2° | 109.5° |
| O8 | C22 | H28 | 110.1° | 109.4° |
| C22 | O8 | H29 | 109.5° | 114.0° |
| C23 | C22 | H28 | 109.0° | 109.5° |
| C22 | C23 | H30 | 109.5° | 109.5° |
| C22 | C23 | H31 | 109.5° | 109.5° |
| C22 | C23 | H32 | 109.5° | 109.5° |
| H30 | C23 | H31 | 109.5° | 109.4° |
| H30 | C23 | H32 | 109.5° | 109.4° |
| H31 | C23 | H32 | 109.5° | 109.5° |
| N5 | N4 | C24 | 120.5° | 120.0° |
| N5 | N4 | C25 | 121.2° | 120.0° |
| N4 | N5 | H33 | 112.7° | 119.9° |
| N4 | N5 | C21 | 134.6° | 120.1° |
| C24 | N4 | C25 | 118.3° | 120.0° |
| N4 | C24 | C26 | 115.0° | 109.5° |
| N4 | C24 | H34 | 108.0° | 109.5° |
| N4 | C24 | H35 | 108.1° | 109.5° |
| N4 | C25 | O9 | 121.7° | 120.0° |
| N4 | C25 | C27 | 121.6° | 120.0° |
| H33 | N5 | C21 | 112.7° | 120.0° |
| C26 | C24 | H34 | 108.1° | 109.5° |
| C26 | C24 | H35 | 108.0° | 109.5° |
| C24 | C26 | O10 | 119.2° | 120.0° |
| C24 | C26 | O11 | 117.0° | 120.0° |
| H34 | C24 | H35 | 109.5° | 109.5° |
| O9 | C25 | C27 | 116.7° | 120.0° |
| C25 | C27 | C28 | 115.4° | 109.5° |
| C25 | C27 | H37 | 108.0° | 109.5° |
| C25 | C27 | H38 | 107.9° | 109.5° |
| O10 | C26 | O11 | 123.7° | 120.0° |
| C26 | O11 | H36 | 109.5° | 117.0° |
| C28 | C27 | H37 | 108.0° | 109.5° |
| C28 | C27 | H38 | 108.0° | 109.5° |
| C27 | C28 | C29 | 113.1° | 109.5° |
| C27 | C28 | O14 | 109.5° | 109.5° |
| C27 | C28 | H39 | 108.3° | 109.5° |
| H37 | C27 | H38 | 109.5° | 109.5° |
| C29 | C28 | O14 | 107.4° | 109.4° |
| C29 | C28 | H39 | 108.7° | 109.5° |
| C28 | C29 | O12 | 119.7° | 120.0° |
| C28 | C29 | N6 | 117.6° | 120.0° |
| O14 | C28 | H39 | 109.7° | 109.5° |
| C28 | O14 | H53 | 109.5° | 114.1° |
| O12 | C29 | N6 | 122.7° | 120.0° |
| C29 | N6 | C30 | 121.0° | 120.0° |
| C29 | N6 | H40 | 119.5° | 120.1° |
| C30 | N6 | H40 | 119.5° | 120.0° |
| N6 | C30 | C31 | 108.9° | 109.5° |
| N6 | C30 | C32 | 109.6° | 109.5° |
| N6 | C30 | H41 | 109.3° | 109.5° |
| C31 | C30 | C32 | 112.0° | 109.5° |
| C31 | C30 | H41 | 108.4° | 109.5° |
| C30 | C31 | H42 | 109.5° | 109.4° |
| C30 | C31 | H43 | 109.5° | 109.5° |
| C30 | C31 | H44 | 109.5° | 109.5° |
| C32 | C30 | H41 | 108.6° | 109.5° |
| C30 | C32 | O13 | 119.6° | 120.0° |
| C30 | C32 | N7 | 116.7° | 120.0° |
| H42 | C31 | H43 | 109.5° | 109.4° |
| H42 | C31 | H44 | 109.5° | 109.5° |
| H43 | C31 | H44 | 109.5° | 109.5° |
| O13 | C32 | N7 | 123.7° | 120.1° |
| C32 | N7 | C33 | 122.5° | 120.0° |
| C32 | N7 | H45 | 118.8° | 120.1° |
| C33 | N7 | H45 | 118.7° | 120.0° |
| N7 | C33 | C37 | 113.3° | 109.4° |
| N7 | C33 | H46 | 108.5° | 109.4° |
| N7 | C33 | H47 | 108.5° | 109.5° |
| C37 | C33 | H46 | 108.5° | 109.5° |
| C37 | C33 | H47 | 108.5° | 109.5° |
| C33 | C37 | C36 | 119.6° | 120.0° |
| C33 | C37 | C38 | 121.4° | 120.0° |
| H46 | C33 | H47 | 109.5° | 109.5° |
| C35 | C34 | C39 | 119.8° | 120.0° |
| C35 | C34 | H48 | 120.1° | 120.0° |
| C34 | C35 | C36 | 120.1° | 120.0° |
| C34 | C35 | H49 | 119.9° | 120.0° |
| C39 | C34 | H48 | 120.1° | 120.0° |
| C34 | C39 | C38 | 120.0° | 120.0° |
| C34 | C39 | H52 | 120.0° | 120.0° |
| C36 | C35 | H49 | 119.9° | 120.0° |
| C35 | C36 | C37 | 120.5° | 120.0° |
| C35 | C36 | H50 | 119.7° | 120.0° |
| C37 | C36 | H50 | 119.7° | 120.0° |
| C36 | C37 | C38 | 119.1° | 120.0° |
| C37 | C38 | C39 | 120.4° | 120.0° |
| C37 | C38 | H51 | 119.8° | 120.0° |
| C39 | C38 | H51 | 119.8° | 120.0° |
| C38 | C39 | H52 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 178.6° | 179.7° |
| O1 | C1 | O2 | C2 | 1.3° | 0.0° |
| O1 | C1 | N1 | C9 | 0.9° | 5.4° |
| O1 | C1 | N1 | H8 | 179.1° | 174.6° |
| C1 | O2 | C2 | C3 | 97.6° | 179.9° |
| C1 | O2 | C2 | H1 | 23.3° | 60.0° |
| C1 | O2 | C2 | H2 | 141.5° | 60.0° |
| O2 | C1 | N1 | C9 | 178.1° | 174.4° |
| O2 | C1 | N1 | H8 | 1.9° | 5.6° |
| O2 | C2 | C3 | H1 | 120.9° | 120.0° |
| O2 | C2 | C3 | H2 | 120.8° | 120.1° |
| O2 | C2 | H1 | H2 | 117.3° | 120.0° |
| O2 | C2 | C3 | C4 | 126.6° | 90.0° |
| O2 | C2 | C3 | C8 | 53.7° | 90.3° |
| C2 | O2 | C1 | N1 | 177.3° | 179.7° |
| C3 | C2 | H1 | H2 | 117.4° | 120.0° |
| C2 | C3 | C4 | C8 | 179.7° | 179.8° |
| C2 | C3 | C4 | C5 | 179.5° | 180.0° |
| C2 | C3 | C4 | H3 | 0.4° | 0.0° |
| C2 | C3 | C8 | C7 | 179.5° | 179.7° |
| C2 | C3 | C8 | H7 | 0.5° | 0.0° |
| H1 | C2 | C3 | C4 | 112.5° | 30.1° |
| H1 | C2 | C3 | C8 | 67.1° | 149.7° |
| H2 | C2 | C3 | C4 | 5.8° | 150.0° |
| H2 | C2 | C3 | C8 | 174.6° | 29.8° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | C3 | C8 | C7 | 0.1° | 0.5° |
| C4 | C3 | C8 | H7 | 179.8° | 179.7° |
| C8 | C3 | C4 | C5 | 0.1° | 0.2° |
| C8 | C3 | C4 | H3 | 179.9° | 179.8° |
| C3 | C8 | C7 | C6 | 0.0° | 0.4° |
| C3 | C8 | C7 | H7 | 180.0° | 179.8° |
| C3 | C8 | C7 | H6 | 180.0° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C4 | C5 | C6 | H5 | 179.9° | 179.9° |
| H3 | C4 | C5 | C6 | 180.0° | 179.9° |
| H3 | C4 | C5 | H4 | 0.0° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C5 | C6 | C7 | H6 | 179.9° | 180.0° |
| H4 | C5 | C6 | C7 | 179.9° | 180.0° |
| H4 | C5 | C6 | H5 | 0.2° | 0.1° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 179.8° |
| H5 | C6 | C7 | C8 | 179.9° | 179.8° |
| H5 | C6 | C7 | H6 | 0.1° | 0.0° |
| H6 | C7 | C8 | H7 | 0.0° | 0.1° |
| C9 | N1 | H8 | C1 | 180.0° | 180.0° |
| N1 | C9 | C10 | C11 | 120.2° | 120.0° |
| N1 | C9 | C10 | H9 | 120.8° | 120.0° |
| N1 | C9 | C11 | H9 | 121.5° | 120.0° |
| N1 | C9 | C10 | O3 | 39.8° | 2.3° |
| N1 | C9 | C11 | C12 | 172.1° | 53.7° |
| N1 | C9 | C11 | C13 | 66.6° | 66.3° |
| N1 | C9 | C11 | H10 | 52.5° | 173.7° |
| N1 | C9 | C10 | N2 | 139.2° | 177.7° |
| H8 | N1 | C9 | C10 | 130.9° | 36.8° |
| H8 | N1 | C9 | C11 | 11.8° | 83.2° |
| H8 | N1 | C9 | H9 | 109.0° | 156.8° |
| C10 | C9 | C11 | H9 | 119.2° | 119.9° |
| C9 | C10 | O3 | N2 | 178.9° | 180.0° |
| C10 | C9 | C11 | C12 | 68.5° | 66.4° |
| C10 | C9 | C11 | C13 | 52.7° | 173.6° |
| C10 | C9 | C11 | H10 | 171.8° | 53.7° |
| C9 | C10 | N2 | C15 | 179.3° | 174.9° |
| C9 | C10 | N2 | H19 | 0.7° | 5.0° |
| C10 | C9 | N1 | C1 | 49.1° | 143.2° |
| C11 | C9 | C10 | O3 | 80.4° | 117.7° |
| C9 | C11 | C12 | C13 | 121.3° | 120.0° |
| C9 | C11 | C12 | H10 | 119.4° | 120.0° |
| C9 | C11 | C13 | H10 | 118.9° | 120.0° |
| C9 | C11 | C12 | C14 | 76.0° | 68.3° |
| C9 | C11 | C12 | H11 | 163.3° | 171.8° |
| C9 | C11 | C12 | H12 | 44.8° | 51.7° |
| C9 | C11 | C13 | H13 | 180.0° | 66.1° |
| C9 | C11 | C13 | H14 | 60.0° | 173.8° |
| C9 | C11 | C13 | H15 | 60.0° | 53.8° |
| C11 | C9 | N1 | C1 | 168.2° | 96.8° |
| C11 | C9 | C10 | N2 | 100.7° | 62.3° |
| H9 | C9 | C10 | O3 | 160.5° | 122.4° |
| H9 | C9 | C11 | C12 | 50.6° | 173.7° |
| H9 | C9 | C11 | C13 | 171.9° | 53.7° |
| H9 | C9 | C11 | H10 | 69.0° | 66.3° |
| H9 | C9 | N1 | C1 | 71.0° | 23.2° |
| H9 | C9 | C10 | N2 | 18.4° | 57.7° |
| O3 | C10 | N2 | C15 | 1.8° | 5.1° |
| O3 | C10 | N2 | H19 | 178.2° | 174.9° |
| C12 | C11 | C13 | H10 | 119.2° | 120.1° |
| C11 | C12 | C14 | H11 | 120.8° | 119.9° |
| C11 | C12 | C14 | H12 | 120.8° | 120.0° |
| C11 | C12 | H11 | H12 | 117.6° | 120.0° |
| C12 | C11 | C13 | H13 | 58.2° | 53.8° |
| C12 | C11 | C13 | H14 | 178.2° | 66.2° |
| C12 | C11 | C13 | H15 | 61.8° | 173.8° |
| C11 | C12 | C14 | H16 | 180.0° | 165.9° |
| C11 | C12 | C14 | H17 | 60.0° | 74.1° |
| C11 | C12 | C14 | H18 | 60.0° | 45.9° |
| C13 | C11 | C12 | C14 | 162.7° | 171.8° |
| C13 | C11 | C12 | H11 | 42.0° | 51.8° |
| C13 | C11 | C12 | H12 | 76.5° | 68.3° |
| C11 | C13 | H13 | H14 | 120.0° | 120.0° |
| C11 | C13 | H13 | H15 | 120.0° | 120.0° |
| C11 | C13 | H14 | H15 | 120.0° | 120.0° |
| H10 | C11 | C12 | C14 | 43.5° | 51.7° |
| H10 | C11 | C12 | H11 | 77.3° | 68.2° |
| H10 | C11 | C12 | H12 | 164.3° | 171.7° |
| H10 | C11 | C13 | H13 | 61.1° | 173.9° |
| H10 | C11 | C13 | H14 | 58.9° | 53.9° |
| H10 | C11 | C13 | H15 | 178.9° | 66.1° |
| C14 | C12 | H11 | H12 | 117.6° | 120.0° |
| C12 | C14 | H16 | H17 | 120.0° | 120.0° |
| C12 | C14 | H16 | H18 | 120.0° | 120.0° |
| C12 | C14 | H17 | H18 | 120.0° | 120.0° |
| H11 | C12 | C14 | H16 | 59.2° | 46.0° |
| H11 | C12 | C14 | H17 | 179.2° | 166.0° |
| H11 | C12 | C14 | H18 | 60.8° | 74.0° |
| H12 | C12 | C14 | H16 | 59.2° | 74.1° |
| H12 | C12 | C14 | H17 | 60.8° | 46.0° |
| H12 | C12 | C14 | H18 | 179.2° | 166.0° |
| H13 | C13 | H14 | H15 | 120.0° | 120.1° |
| H16 | C14 | H17 | H18 | 119.9° | 120.0° |
| C15 | N2 | H19 | C10 | 180.0° | 180.0° |
| N2 | C15 | C16 | C17 | 121.4° | 120.0° |
| N2 | C15 | C16 | H20 | 119.1° | 120.0° |
| N2 | C15 | C17 | H20 | 120.8° | 120.0° |
| N2 | C15 | C16 | O4 | 17.4° | 0.0° |
| N2 | C15 | C17 | C18 | 56.0° | 64.9° |
| N2 | C15 | C17 | H21 | 64.6° | 55.0° |
| N2 | C15 | C17 | H22 | 176.7° | 175.0° |
| N2 | C15 | C16 | N3 | 162.6° | 180.0° |
| H19 | N2 | C15 | C16 | 73.6° | 25.0° |
| H19 | N2 | C15 | C17 | 47.7° | 95.0° |
| H19 | N2 | C15 | H20 | 167.9° | 145.0° |
| C16 | C15 | C17 | H20 | 119.7° | 120.0° |
| C15 | C16 | O4 | N3 | 180.0° | 180.0° |
| C16 | C15 | C17 | C18 | 175.5° | 175.0° |
| C16 | C15 | C17 | H21 | 54.9° | 65.0° |
| C16 | C15 | C17 | H22 | 63.8° | 55.0° |
| C15 | C16 | N3 | C20 | 178.4° | 180.0° |
| C15 | C16 | N3 | H26 | 1.6° | 0.0° |
| C16 | C15 | N2 | C10 | 106.4° | 155.0° |
| C17 | C15 | C16 | O4 | 103.9° | 120.1° |
| C15 | C17 | C18 | H21 | 120.6° | 120.0° |
| C15 | C17 | C18 | H22 | 120.6° | 120.1° |
| C15 | C17 | H21 | H22 | 118.1° | 120.0° |
| C15 | C17 | C18 | C19 | 149.1° | 180.0° |
| C15 | C17 | C18 | H23 | 28.5° | 60.1° |
| C15 | C17 | C18 | H24 | 90.4° | 60.0° |
| C17 | C15 | N2 | C10 | 132.3° | 85.0° |
| C17 | C15 | C16 | N3 | 76.1° | 60.0° |
| H20 | C15 | C16 | O4 | 136.5° | 120.0° |
| H20 | C15 | C17 | C18 | 64.7° | 55.0° |
| H20 | C15 | C17 | H21 | 174.6° | 175.0° |
| H20 | C15 | C17 | H22 | 55.9° | 65.0° |
| H20 | C15 | N2 | C10 | 12.1° | 35.0° |
| H20 | C15 | C16 | N3 | 43.5° | 60.0° |
| O4 | C16 | N3 | C20 | 1.6° | 0.0° |
| O4 | C16 | N3 | H26 | 178.4° | 180.0° |
| C18 | C17 | H21 | H22 | 118.1° | 120.0° |
| C17 | C18 | C19 | H23 | 120.6° | 119.9° |
| C17 | C18 | C19 | H24 | 120.5° | 120.1° |
| C17 | C18 | H23 | H24 | 118.3° | 120.1° |
| C17 | C18 | C19 | O5 | 39.4° | 0.1° |
| C17 | C18 | C19 | O6 | 141.2° | 180.0° |
| H21 | C17 | C18 | C19 | 90.3° | 60.1° |
| H21 | C17 | C18 | H23 | 149.1° | 180.0° |
| H21 | C17 | C18 | H24 | 30.2° | 60.0° |
| H22 | C17 | C18 | C19 | 28.4° | 59.9° |
| H22 | C17 | C18 | H23 | 92.1° | 60.0° |
| H22 | C17 | C18 | H24 | 149.0° | 180.0° |
| C19 | C18 | H23 | H24 | 118.3° | 120.0° |
| C18 | C19 | O5 | O6 | 179.4° | 179.9° |
| C18 | C19 | O6 | H25 | 179.4° | 179.9° |
| H23 | C18 | C19 | O5 | 159.9° | 120.0° |
| H23 | C18 | C19 | O6 | 20.6° | 60.1° |
| H24 | C18 | C19 | O5 | 81.2° | 120.0° |
| H24 | C18 | C19 | O6 | 98.3° | 60.0° |
| O5 | C19 | O6 | H25 | 0.0° | 0.0° |
| C20 | N3 | H26 | C16 | 180.0° | 180.0° |
| N3 | C20 | C21 | C22 | 123.9° | 120.1° |
| N3 | C20 | C21 | H27 | 120.7° | 120.0° |
| N3 | C20 | C22 | H27 | 118.3° | 120.0° |
| N3 | C20 | C21 | O7 | 33.1° | 0.0° |
| N3 | C20 | C22 | O8 | 179.8° | 65.0° |
| N3 | C20 | C22 | C23 | 59.9° | 55.0° |
| N3 | C20 | C22 | H28 | 59.5° | 175.0° |
| N3 | C20 | C21 | N5 | 149.0° | 180.0° |
| H26 | N3 | C20 | C21 | 54.6° | 25.0° |
| H26 | N3 | C20 | C22 | 67.6° | 95.0° |
| H26 | N3 | C20 | H27 | 174.9° | 145.0° |
| C21 | C20 | C22 | H27 | 115.7° | 119.9° |
| C20 | C21 | O7 | N5 | 177.9° | 180.0° |
| C21 | C20 | C22 | O8 | 54.1° | 55.0° |
| C21 | C20 | C22 | C23 | 66.2° | 175.0° |
| C21 | C20 | C22 | H28 | 174.4° | 64.9° |
| C20 | C21 | N5 | N4 | 177.9° | 180.0° |
| C20 | C21 | N5 | H33 | 2.1° | 0.0° |
| C21 | C20 | N3 | C16 | 125.4° | 155.0° |
| C22 | C20 | C21 | O7 | 90.8° | 120.0° |
| C20 | C22 | O8 | C23 | 121.0° | 120.0° |
| C20 | C22 | O8 | H28 | 119.4° | 120.0° |
| C20 | C22 | C23 | H28 | 119.2° | 120.0° |
| C20 | C22 | O8 | H29 | 180.0° | 180.0° |
| C20 | C22 | C23 | H30 | 180.0° | 60.0° |
| C20 | C22 | C23 | H31 | 60.0° | 180.0° |
| C20 | C22 | C23 | H32 | 60.0° | 60.0° |
| C22 | C20 | C21 | N5 | 87.2° | 60.0° |
| C22 | C20 | N3 | C16 | 112.4° | 85.0° |
| H27 | C20 | C21 | O7 | 153.8° | 120.0° |
| H27 | C20 | C22 | O8 | 61.6° | 175.0° |
| H27 | C20 | C22 | C23 | 178.1° | 65.0° |
| H27 | C20 | C22 | H28 | 58.7° | 55.0° |
| H27 | C20 | C21 | N5 | 28.3° | 60.0° |
| H27 | C20 | N3 | C16 | 5.2° | 35.0° |
| O7 | C21 | N5 | N4 | 0.0° | 0.0° |
| O7 | C21 | N5 | H33 | 180.0° | 180.0° |
| O8 | C22 | C23 | H28 | 120.3° | 120.0° |
| O8 | C22 | C23 | H30 | 59.6° | 60.0° |
| O8 | C22 | C23 | H31 | 179.6° | 60.0° |
| O8 | C22 | C23 | H32 | 60.4° | 180.0° |
| C23 | C22 | O8 | H29 | 59.0° | 60.0° |
| C22 | C23 | H30 | H31 | 120.0° | 120.0° |
| C22 | C23 | H30 | H32 | 120.0° | 120.0° |
| C22 | C23 | H31 | H32 | 120.0° | 120.0° |
| H28 | C22 | O8 | H29 | 60.6° | 60.0° |
| H28 | C22 | C23 | H30 | 60.8° | 180.0° |
| H28 | C22 | C23 | H31 | 59.2° | 60.0° |
| H28 | C22 | C23 | H32 | 179.2° | 60.0° |
| H30 | C23 | H31 | H32 | 120.0° | 119.9° |
| N5 | N4 | C24 | C25 | 178.4° | 180.0° |
| N4 | N5 | H33 | C21 | 180.0° | 180.0° |
| N5 | N4 | C24 | C26 | 56.0° | 95.1° |
| N5 | N4 | C24 | H34 | 64.9° | 145.0° |
| N5 | N4 | C24 | H35 | 176.8° | 25.0° |
| N5 | N4 | C25 | O9 | 178.8° | 180.0° |
| N5 | N4 | C25 | C27 | 0.9° | 0.0° |
| C24 | N4 | N5 | H33 | 74.2° | 105.0° |
| N4 | C24 | C26 | H34 | 120.8° | 120.0° |
| N4 | C24 | C26 | H35 | 120.8° | 120.0° |
| N4 | C24 | H34 | H35 | 117.5° | 120.0° |
| C24 | N4 | C25 | O9 | 0.4° | 0.0° |
| C24 | N4 | C25 | C27 | 177.5° | 180.0° |
| N4 | C24 | C26 | O10 | 41.0° | 0.0° |
| N4 | C24 | C26 | O11 | 140.2° | 179.9° |
| C24 | N4 | N5 | C21 | 105.8° | 75.0° |
| C25 | N4 | N5 | H33 | 104.2° | 75.0° |
| C25 | N4 | C24 | C26 | 125.6° | 85.0° |
| C25 | N4 | C24 | H34 | 113.6° | 35.0° |
| C25 | N4 | C24 | H35 | 4.8° | 155.0° |
| N4 | C25 | O9 | C27 | 178.0° | 180.0° |
| N4 | C25 | C27 | C28 | 142.3° | 180.0° |
| N4 | C25 | C27 | H37 | 96.9° | 60.0° |
| N4 | C25 | C27 | H38 | 21.4° | 60.0° |
| C25 | N4 | N5 | C21 | 75.8° | 105.0° |
| C26 | C24 | H34 | H35 | 117.5° | 120.0° |
| C24 | C26 | O10 | O11 | 178.7° | 179.9° |
| C24 | C26 | O11 | H36 | 178.8° | 180.0° |
| H34 | C24 | C26 | O10 | 161.8° | 120.0° |
| H34 | C24 | C26 | O11 | 19.4° | 60.1° |
| H35 | C24 | C26 | O10 | 79.9° | 120.0° |
| H35 | C24 | C26 | O11 | 98.9° | 59.9° |
| O9 | C25 | C27 | C28 | 39.8° | 0.0° |
| O9 | C25 | C27 | H37 | 81.1° | 120.0° |
| O9 | C25 | C27 | H38 | 160.6° | 120.0° |
| C25 | C27 | C28 | H37 | 120.9° | 120.0° |
| C25 | C27 | C28 | H38 | 120.8° | 120.0° |
| C25 | C27 | H37 | H38 | 117.3° | 120.0° |
| C25 | C27 | C28 | C29 | 173.0° | 175.0° |
| C25 | C27 | C28 | O14 | 67.2° | 65.0° |
| C25 | C27 | C28 | H39 | 52.4° | 55.0° |
| O10 | C26 | O11 | H36 | 0.0° | 0.1° |
| C28 | C27 | H37 | H38 | 117.3° | 120.0° |
| C27 | C28 | C29 | O14 | 121.0° | 120.0° |
| C27 | C28 | C29 | H39 | 120.3° | 120.0° |
| C27 | C28 | O14 | H39 | 118.8° | 120.0° |
| C27 | C28 | C29 | O12 | 78.0° | 114.9° |
| C27 | C28 | C29 | N6 | 101.3° | 65.0° |
| C27 | C28 | O14 | H53 | 180.0° | 60.0° |
| H37 | C27 | C28 | C29 | 52.1° | 55.0° |
| H37 | C27 | C28 | O14 | 171.9° | 175.0° |
| H37 | C27 | C28 | H39 | 68.5° | 65.0° |
| H38 | C27 | C28 | C29 | 66.2° | 65.0° |
| H38 | C27 | C28 | O14 | 53.6° | 55.0° |
| H38 | C27 | C28 | H39 | 173.3° | 175.0° |
| C29 | C28 | O14 | H39 | 118.0° | 120.0° |
| C28 | C29 | O12 | N6 | 179.3° | 179.9° |
| C28 | C29 | N6 | C30 | 151.0° | 180.0° |
| C28 | C29 | N6 | H40 | 29.0° | 0.1° |
| C29 | C28 | O14 | H53 | 56.8° | 60.0° |
| O14 | C28 | C29 | O12 | 161.0° | 5.1° |
| O14 | C28 | C29 | N6 | 19.7° | 175.0° |
| H39 | C28 | C29 | O12 | 42.3° | 125.0° |
| H39 | C28 | C29 | N6 | 138.3° | 55.1° |
| H39 | C28 | O14 | H53 | 61.2° | 180.0° |
| O12 | C29 | N6 | C30 | 28.4° | 0.1° |
| O12 | C29 | N6 | H40 | 151.6° | 180.0° |
| C29 | N6 | C30 | H40 | 180.0° | 180.0° |
| C29 | N6 | C30 | C31 | 150.1° | 85.0° |
| C29 | N6 | C30 | C32 | 87.1° | 155.0° |
| C29 | N6 | C30 | H41 | 31.8° | 35.0° |
| N6 | C30 | C31 | C32 | 121.4° | 120.0° |
| N6 | C30 | C31 | H41 | 118.9° | 120.0° |
| N6 | C30 | C32 | H41 | 119.4° | 120.0° |
| N6 | C30 | C31 | H42 | 180.0° | 60.0° |
| N6 | C30 | C31 | H43 | 60.0° | 180.0° |
| N6 | C30 | C31 | H44 | 60.0° | 60.0° |
| N6 | C30 | C32 | O13 | 171.9° | 0.0° |
| N6 | C30 | C32 | N7 | 7.8° | 180.0° |
| H40 | N6 | C30 | C31 | 29.9° | 95.0° |
| H40 | N6 | C30 | C32 | 92.9° | 25.0° |
| H40 | N6 | C30 | H41 | 148.2° | 145.0° |
| C31 | C30 | C32 | H41 | 119.6° | 120.0° |
| C30 | C31 | H42 | H43 | 120.0° | 120.0° |
| C30 | C31 | H42 | H44 | 120.0° | 120.0° |
| C30 | C31 | H43 | H44 | 120.0° | 120.1° |
| C31 | C30 | C32 | O13 | 67.1° | 120.0° |
| C31 | C30 | C32 | N7 | 113.2° | 60.0° |
| C32 | C30 | C31 | H42 | 58.6° | 60.0° |
| C32 | C30 | C31 | H43 | 178.6° | 60.0° |
| C32 | C30 | C31 | H44 | 61.4° | 180.0° |
| C30 | C32 | O13 | N7 | 179.6° | 180.0° |
| C30 | C32 | N7 | C33 | 179.4° | 180.0° |
| C30 | C32 | N7 | H45 | 0.6° | 0.1° |
| H41 | C30 | C31 | H42 | 61.1° | 180.0° |
| H41 | C30 | C31 | H43 | 58.9° | 60.0° |
| H41 | C30 | C31 | H44 | 178.8° | 60.0° |
| H41 | C30 | C32 | O13 | 52.5° | 120.0° |
| H41 | C30 | C32 | N7 | 127.1° | 60.1° |
| H42 | C31 | H43 | H44 | 120.0° | 120.0° |
| O13 | C32 | N7 | C33 | 0.2° | 0.0° |
| O13 | C32 | N7 | H45 | 179.8° | 180.0° |
| C32 | N7 | C33 | H45 | 180.0° | 179.9° |
| C32 | N7 | C33 | C37 | 113.5° | 180.0° |
| C32 | N7 | C33 | H46 | 126.0° | 60.0° |
| C32 | N7 | C33 | H47 | 7.1° | 59.9° |
| N7 | C33 | C37 | H46 | 120.6° | 119.9° |
| N7 | C33 | C37 | H47 | 120.6° | 120.0° |
| N7 | C33 | H46 | H47 | 118.2° | 120.0° |
| N7 | C33 | C37 | C36 | 160.3° | 90.0° |
| N7 | C33 | C37 | C38 | 19.7° | 90.1° |
| H45 | N7 | C33 | C37 | 66.5° | 0.1° |
| H45 | N7 | C33 | H46 | 54.0° | 120.0° |
| H45 | N7 | C33 | H47 | 172.9° | 120.0° |
| C37 | C33 | H46 | H47 | 118.2° | 120.1° |
| C33 | C37 | C36 | C35 | 179.9° | 179.9° |
| C33 | C37 | C36 | C38 | 180.0° | 179.9° |
| C33 | C37 | C36 | H50 | 0.2° | 0.1° |
| C33 | C37 | C38 | C39 | 179.9° | 179.9° |
| C33 | C37 | C38 | H51 | 0.1° | 0.1° |
| H46 | C33 | C37 | C36 | 39.8° | 29.9° |
| H46 | C33 | C37 | C38 | 140.3° | 150.0° |
| H47 | C33 | C37 | C36 | 79.1° | 150.0° |
| H47 | C33 | C37 | C38 | 100.9° | 29.9° |
| C35 | C34 | C39 | H48 | 180.0° | 179.8° |
| C34 | C35 | C36 | H49 | 180.0° | 180.0° |
| C34 | C35 | C36 | C37 | 0.1° | NaN° |
| C34 | C35 | C36 | H50 | 179.9° | 180.0° |
| C35 | C34 | C39 | C38 | 0.1° | 0.1° |
| C35 | C34 | C39 | H52 | 179.9° | 180.0° |
| C39 | C34 | C35 | C36 | 0.1° | 0.1° |
| C39 | C34 | C35 | H49 | 179.9° | 180.0° |
| C34 | C39 | C38 | C37 | 0.1° | NaN° |
| C34 | C39 | C38 | H52 | 180.0° | 179.9° |
| C34 | C39 | C38 | H51 | 179.9° | 180.0° |
| H48 | C34 | C35 | C36 | 179.9° | 179.7° |
| H48 | C34 | C35 | H49 | 0.1° | 0.2° |
| H48 | C34 | C39 | C38 | 179.9° | 179.7° |
| H48 | C34 | C39 | H52 | 0.1° | 0.2° |
| C35 | C36 | C37 | H50 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 0.1° | 0.1° |
| H49 | C35 | C36 | C37 | 179.9° | 180.0° |
| H49 | C35 | C36 | H50 | 0.1° | 0.0° |
| C36 | C37 | C38 | C39 | 0.1° | 0.1° |
| C36 | C37 | C38 | H51 | 179.9° | 180.0° |
| H50 | C36 | C37 | C38 | 179.9° | 180.0° |
| C37 | C38 | C39 | H51 | 180.0° | 180.0° |
| C37 | C38 | C39 | H52 | 179.9° | 179.9° |
| H51 | C38 | C39 | H52 | 0.1° | 0.1° |
