PRD_000705
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.46Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C3 | sing | 1.53Å | 1.56Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | C4 | sing | 1.46Å | 1.49Å | |
| N2 | C5 | sing | 1.46Å | 1.50Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C10 | sing | 1.51Å | 1.57Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.57Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C9 | sing | 1.53Å | 1.54Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | O2 | doub | 1.21Å | 1.24Å | |
| N3 | C11 | sing | 1.47Å | 1.51Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.56Å | |
| C11 | C13 | sing | 1.53Å | 1.56Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | O3 | doub | 1.21Å | 1.24Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H23 | sing | 1.08Å | 1.08Å | |
| C16 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | H25 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | H26 | sing | 1.08Å | 1.08Å | |
| C19 | O4 | sing | 1.36Å | 1.38Å | |
| O4 | H27 | sing | 0.97Å | 0.95Å | |
| N4 | C20 | sing | 1.47Å | 1.46Å | |
| N4 | H28 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C20 | C22 | sing | 1.53Å | 1.56Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | O5 | doub | 1.21Å | 1.26Å | |
| C21 | O7 | sing | 1.34Å | 1.26Å | |
| C22 | C23 | sing | 1.51Å | 1.55Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | H32 | sing | 1.08Å | 1.08Å | |
| C25 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | H33 | sing | 1.08Å | 1.08Å | |
| C26 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | H34 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.39Å | 1.41Å | Aromatic |
| C27 | H35 | sing | 1.08Å | 1.08Å | |
| C28 | O6 | sing | 1.36Å | 1.37Å | |
| O6 | H36 | sing | 0.97Å | 0.95Å | |
| O7 | H37 | sing | 0.97Å | 0.95Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.53Å | 1.55Å | |
| C30 | H41 | sing | 1.09Å | 1.10Å | |
| C30 | H42 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.53Å | 1.55Å | |
| C31 | H43 | sing | 1.09Å | 1.10Å | |
| C31 | H44 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | sing | 1.53Å | 1.55Å | |
| C32 | H45 | sing | 1.09Å | 1.10Å | |
| C32 | H46 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.53Å | 1.54Å | |
| C33 | H47 | sing | 1.09Å | 1.10Å | |
| C33 | H48 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | sing | 1.53Å | 1.51Å | |
| C34 | H49 | sing | 1.09Å | 1.10Å | |
| C34 | H50 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.53Å | 1.55Å | |
| C35 | H51 | sing | 1.09Å | 1.10Å | |
| C35 | H52 | sing | 1.09Å | 1.10Å | |
| C36 | H53 | sing | 1.09Å | 1.10Å | |
| C36 | N5 | sing | 1.47Å | 1.51Å | |
| C36 | C37 | sing | 1.53Å | 1.53Å | |
| N5 | H54 | sing | 1.01Å | 1.00Å | |
| N5 | H55 | sing | 1.01Å | 1.00Å | |
| C37 | H57 | sing | 1.09Å | 1.10Å | |
| C37 | O8 | sing | 1.43Å | 1.41Å | |
| C37 | C38 | sing | 1.51Å | 1.53Å | |
| O8 | H56 | sing | 0.97Å | 0.95Å | |
| C38 | O9 | doub | 1.21Å | 1.22Å | |
| C2 | N2 | sing | 1.35Å | 1.34Å | |
| C10 | N3 | sing | 1.35Å | 1.36Å | |
| N1 | C38 | sing | 1.35Å | 1.31Å | |
| C12 | N4 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 119.7° | 120.0° |
| N1 | C1 | C2 | 110.6° | 109.5° |
| N1 | C1 | C3 | 110.8° | 109.5° |
| N1 | C1 | H2 | 109.4° | 109.4° |
| C1 | N1 | C38 | 120.5° | 120.0° |
| H1 | N1 | C38 | 119.7° | 120.0° |
| C2 | C1 | C3 | 109.3° | 109.5° |
| C2 | C1 | H2 | 108.6° | 109.4° |
| C1 | C2 | O1 | 118.3° | 120.0° |
| C1 | C2 | N2 | 116.5° | 120.0° |
| C3 | C1 | H2 | 108.0° | 109.5° |
| C1 | C3 | H3 | 109.5° | 109.5° |
| C1 | C3 | H4 | 109.5° | 109.5° |
| C1 | C3 | H5 | 109.5° | 109.5° |
| O1 | C2 | N2 | 125.2° | 120.0° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H3 | C3 | H5 | 109.4° | 109.5° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| C4 | N2 | C5 | 122.5° | 120.0° |
| N2 | C4 | H6 | 109.5° | 109.5° |
| N2 | C4 | H7 | 109.4° | 109.5° |
| N2 | C4 | H8 | 109.4° | 109.5° |
| C4 | N2 | C2 | 118.7° | 120.0° |
| N2 | C5 | C6 | 111.1° | 109.5° |
| N2 | C5 | C10 | 109.3° | 109.5° |
| N2 | C5 | H9 | 106.2° | 109.5° |
| C5 | N2 | C2 | 118.8° | 120.0° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H6 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.4° |
| C6 | C5 | C10 | 118.1° | 109.4° |
| C6 | C5 | H9 | 105.9° | 109.5° |
| C5 | C6 | C7 | 109.1° | 109.4° |
| C5 | C6 | H10 | 109.6° | 109.5° |
| C5 | C6 | H11 | 109.6° | 109.5° |
| C10 | C5 | H9 | 105.4° | 109.5° |
| C5 | C10 | O2 | 119.4° | 120.0° |
| C5 | C10 | N3 | 114.6° | 120.0° |
| C7 | C6 | H10 | 109.6° | 109.5° |
| C7 | C6 | H11 | 109.6° | 109.5° |
| C6 | C7 | C8 | 110.1° | 109.5° |
| C6 | C7 | C9 | 113.8° | 109.5° |
| C6 | C7 | H12 | 107.7° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| C8 | C7 | C9 | 108.8° | 109.4° |
| C8 | C7 | H12 | 108.1° | 109.5° |
| C7 | C8 | H13 | 109.5° | 109.5° |
| C7 | C8 | H14 | 109.5° | 109.4° |
| C7 | C8 | H15 | 109.5° | 109.4° |
| C9 | C7 | H12 | 108.0° | 109.5° |
| C7 | C9 | H16 | 109.5° | 109.4° |
| C7 | C9 | H17 | 109.5° | 109.5° |
| C7 | C9 | H18 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H13 | C8 | H15 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| H16 | C9 | H18 | 109.4° | 109.5° |
| H17 | C9 | H18 | 109.5° | 109.5° |
| O2 | C10 | N3 | 125.6° | 120.0° |
| C11 | N3 | H19 | 117.0° | 120.0° |
| N3 | C11 | C12 | 121.4° | 109.5° |
| N3 | C11 | C13 | 103.6° | 109.5° |
| N3 | C11 | H20 | 108.4° | 109.5° |
| C11 | N3 | C10 | 126.1° | 120.0° |
| H19 | N3 | C10 | 116.9° | 120.0° |
| C12 | C11 | C13 | 107.0° | 109.5° |
| C12 | C11 | H20 | 107.9° | 109.5° |
| C11 | C12 | O3 | 119.9° | 120.0° |
| C11 | C12 | N4 | 119.6° | 120.0° |
| C13 | C11 | H20 | 107.8° | 109.5° |
| C11 | C13 | C14 | 109.3° | 109.4° |
| C11 | C13 | H21 | 109.5° | 109.5° |
| C11 | C13 | H22 | 109.5° | 109.4° |
| O3 | C12 | N4 | 120.4° | 120.0° |
| C14 | C13 | H21 | 109.5° | 109.5° |
| C14 | C13 | H22 | 109.5° | 109.5° |
| C13 | C14 | C15 | 119.3° | 119.9° |
| C13 | C14 | C16 | 120.5° | 120.0° |
| H21 | C13 | H22 | 109.5° | 109.5° |
| C15 | C14 | C16 | 120.2° | 120.1° |
| C14 | C15 | C17 | 121.1° | 120.0° |
| C14 | C15 | H23 | 119.5° | 120.0° |
| C14 | C16 | C18 | 119.3° | 120.1° |
| C14 | C16 | H24 | 120.4° | 120.0° |
| C17 | C15 | H23 | 119.5° | 120.0° |
| C15 | C17 | C19 | 118.8° | 120.0° |
| C15 | C17 | H25 | 120.6° | 120.0° |
| C18 | C16 | H24 | 120.4° | 120.0° |
| C16 | C18 | C19 | 120.4° | 120.0° |
| C16 | C18 | H26 | 119.8° | 120.0° |
| C19 | C17 | H25 | 120.6° | 120.0° |
| C17 | C19 | C18 | 120.3° | 119.8° |
| C17 | C19 | O4 | 119.5° | 120.1° |
| C19 | C18 | H26 | 119.8° | 120.0° |
| C18 | C19 | O4 | 120.2° | 120.1° |
| C19 | O4 | H27 | 109.5° | 114.0° |
| C20 | N4 | H28 | 115.8° | 119.9° |
| N4 | C20 | C21 | 104.2° | 109.5° |
| N4 | C20 | C22 | 108.8° | 109.5° |
| N4 | C20 | H29 | 111.4° | 109.5° |
| C20 | N4 | C12 | 128.4° | 120.0° |
| H28 | N4 | C12 | 115.8° | 120.1° |
| C21 | C20 | C22 | 111.9° | 109.5° |
| C21 | C20 | H29 | 110.4° | 109.5° |
| C20 | C21 | O5 | 117.5° | 120.0° |
| C20 | C21 | O7 | 116.3° | 120.0° |
| C22 | C20 | H29 | 110.1° | 109.5° |
| C20 | C22 | C23 | 116.1° | 109.5° |
| C20 | C22 | H30 | 107.8° | 109.5° |
| C20 | C22 | H31 | 107.8° | 109.5° |
| O5 | C21 | O7 | 126.2° | 120.0° |
| C21 | O7 | H37 | 109.5° | 117.0° |
| C23 | C22 | H30 | 107.8° | 109.5° |
| C23 | C22 | H31 | 107.8° | 109.5° |
| C22 | C23 | C24 | 120.5° | 119.9° |
| C22 | C23 | C25 | 120.5° | 120.0° |
| H30 | C22 | H31 | 109.5° | 109.4° |
| C24 | C23 | C25 | 119.0° | 120.1° |
| C23 | C24 | C26 | 121.0° | 120.1° |
| C23 | C24 | H32 | 119.5° | 120.0° |
| C23 | C25 | C27 | 120.3° | 120.1° |
| C23 | C25 | H33 | 119.8° | 120.0° |
| C26 | C24 | H32 | 119.5° | 119.9° |
| C24 | C26 | C28 | 120.1° | 119.9° |
| C24 | C26 | H34 | 119.9° | 120.1° |
| C27 | C25 | H33 | 119.9° | 119.9° |
| C25 | C27 | C28 | 120.1° | 119.9° |
| C25 | C27 | H35 | 120.0° | 120.0° |
| C28 | C26 | H34 | 120.0° | 120.0° |
| C26 | C28 | C27 | 119.5° | 119.9° |
| C26 | C28 | O6 | 118.5° | 120.1° |
| C28 | C27 | H35 | 120.0° | 120.1° |
| C27 | C28 | O6 | 122.0° | 120.0° |
| C28 | O6 | H36 | 109.5° | 114.0° |
| C30 | C29 | H38 | 109.5° | 109.5° |
| C30 | C29 | H39 | 109.5° | 109.5° |
| C30 | C29 | H40 | 109.5° | 109.5° |
| C29 | C30 | C31 | 114.3° | 109.5° |
| C29 | C30 | H41 | 108.3° | 109.5° |
| C29 | C30 | H42 | 108.3° | 109.5° |
| H38 | C29 | H39 | 109.5° | 109.4° |
| H38 | C29 | H40 | 109.5° | 109.5° |
| H39 | C29 | H40 | 109.5° | 109.5° |
| C31 | C30 | H41 | 108.2° | 109.5° |
| C31 | C30 | H42 | 108.3° | 109.5° |
| C30 | C31 | C32 | 112.3° | 109.5° |
| C30 | C31 | H43 | 108.8° | 109.4° |
| C30 | C31 | H44 | 108.8° | 109.5° |
| H41 | C30 | H42 | 109.5° | 109.4° |
| C32 | C31 | H43 | 108.8° | 109.5° |
| C32 | C31 | H44 | 108.7° | 109.5° |
| C31 | C32 | C33 | 110.2° | 109.5° |
| C31 | C32 | H45 | 109.3° | 109.5° |
| C31 | C32 | H46 | 109.3° | 109.5° |
| H43 | C31 | H44 | 109.5° | 109.4° |
| C33 | C32 | H45 | 109.3° | 109.5° |
| C33 | C32 | H46 | 109.3° | 109.5° |
| C32 | C33 | C34 | 110.0° | 109.5° |
| C32 | C33 | H47 | 109.4° | 109.5° |
| C32 | C33 | H48 | 109.3° | 109.5° |
| H45 | C32 | H46 | 109.5° | 109.5° |
| C34 | C33 | H47 | 109.3° | 109.4° |
| C34 | C33 | H48 | 109.3° | 109.5° |
| C33 | C34 | C35 | 111.4° | 109.5° |
| C33 | C34 | H49 | 109.0° | 109.5° |
| C33 | C34 | H50 | 109.0° | 109.5° |
| H47 | C33 | H48 | 109.5° | 109.5° |
| C35 | C34 | H49 | 109.0° | 109.4° |
| C35 | C34 | H50 | 109.0° | 109.4° |
| C34 | C35 | C36 | 111.9° | 109.5° |
| C34 | C35 | H51 | 108.9° | 109.5° |
| C34 | C35 | H52 | 108.9° | 109.4° |
| H49 | C34 | H50 | 109.4° | 109.4° |
| C36 | C35 | H51 | 108.9° | 109.5° |
| C36 | C35 | H52 | 108.8° | 109.5° |
| C35 | C36 | H53 | 110.2° | 109.5° |
| C35 | C36 | N5 | 110.5° | 109.5° |
| C35 | C36 | C37 | 108.5° | 109.5° |
| H51 | C35 | H52 | 109.4° | 109.5° |
| H53 | C36 | N5 | 110.8° | 109.5° |
| H53 | C36 | C37 | 110.4° | 109.5° |
| N5 | C36 | C37 | 106.4° | 109.5° |
| C36 | N5 | H54 | 109.5° | 111.0° |
| C36 | N5 | H55 | 109.5° | 111.0° |
| C36 | C37 | H57 | 109.6° | 109.5° |
| C36 | C37 | O8 | 111.1° | 109.4° |
| C36 | C37 | C38 | 112.4° | 109.5° |
| H54 | N5 | H55 | 109.5° | 111.0° |
| H57 | C37 | O8 | 111.5° | 109.5° |
| H57 | C37 | C38 | 109.7° | 109.5° |
| O8 | C37 | C38 | 102.4° | 109.5° |
| C37 | O8 | H56 | 109.5° | 114.0° |
| C37 | C38 | O9 | 120.2° | 120.0° |
| C37 | C38 | N1 | 113.8° | 120.0° |
| O9 | C38 | N1 | 126.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C38 | 180.0° | 179.8° |
| N1 | C1 | C2 | C3 | 122.3° | 120.1° |
| N1 | C1 | C2 | H2 | 120.1° | 120.0° |
| N1 | C1 | C3 | H2 | 119.8° | 120.0° |
| N1 | C1 | C2 | O1 | 43.7° | 0.1° |
| N1 | C1 | C3 | H3 | 180.0° | 60.0° |
| N1 | C1 | C3 | H4 | 60.0° | 180.0° |
| N1 | C1 | C3 | H5 | 60.0° | 60.0° |
| C1 | N1 | C38 | C37 | 172.9° | 179.9° |
| C1 | N1 | C38 | O9 | 6.6° | 0.0° |
| N1 | C1 | C2 | N2 | 137.4° | 180.0° |
| H1 | N1 | C1 | C2 | 109.8° | 25.1° |
| H1 | N1 | C1 | C3 | 11.5° | 95.0° |
| H1 | N1 | C1 | H2 | 130.6° | 145.0° |
| H1 | N1 | C38 | C37 | 7.1° | 0.3° |
| H1 | N1 | C38 | O9 | 173.5° | 179.8° |
| C2 | C1 | C3 | H2 | 118.0° | 120.0° |
| C1 | C2 | O1 | N2 | 178.7° | 179.9° |
| C2 | C1 | C3 | H3 | 57.9° | 60.0° |
| C2 | C1 | C3 | H4 | 177.9° | 59.9° |
| C2 | C1 | C3 | H5 | 62.1° | 180.0° |
| C1 | C2 | N2 | C4 | 0.1° | 0.0° |
| C1 | C2 | N2 | C5 | 178.6° | 180.0° |
| C2 | C1 | N1 | C38 | 70.2° | 154.7° |
| C3 | C1 | C2 | O1 | 78.5° | 120.0° |
| C1 | C3 | H3 | H4 | 120.0° | 120.0° |
| C1 | C3 | H3 | H5 | 120.0° | 120.0° |
| C1 | C3 | H4 | H5 | 120.0° | 120.0° |
| C3 | C1 | C2 | N2 | 100.3° | 60.0° |
| C3 | C1 | N1 | C38 | 168.4° | 85.2° |
| H2 | C1 | C2 | O1 | 163.8° | 120.0° |
| H2 | C1 | C3 | H3 | 60.2° | 180.0° |
| H2 | C1 | C3 | H4 | 59.9° | 60.0° |
| H2 | C1 | C3 | H5 | 179.8° | 60.0° |
| H2 | C1 | C2 | N2 | 17.3° | 60.0° |
| H2 | C1 | N1 | C38 | 49.4° | 34.8° |
| O1 | C2 | N2 | C4 | 178.8° | 180.0° |
| O1 | C2 | N2 | C5 | 0.1° | 0.0° |
| H3 | C3 | H4 | H5 | 119.9° | 120.0° |
| C4 | N2 | C5 | C2 | 178.6° | 180.0° |
| N2 | C4 | H6 | H7 | 120.0° | 120.0° |
| N2 | C4 | H6 | H8 | 120.0° | 120.0° |
| N2 | C4 | H7 | H8 | 120.0° | 120.0° |
| C4 | N2 | C5 | C6 | 54.8° | 56.4° |
| C4 | N2 | C5 | C10 | 77.3° | 63.6° |
| C4 | N2 | C5 | H9 | 169.5° | 176.4° |
| C5 | N2 | C4 | H6 | 180.0° | 90.0° |
| C5 | N2 | C4 | H7 | 60.0° | 30.0° |
| C5 | N2 | C4 | H8 | 60.0° | 150.0° |
| N2 | C5 | C6 | C10 | 127.5° | 120.0° |
| N2 | C5 | C6 | H9 | 114.8° | 120.0° |
| N2 | C5 | C10 | H9 | 113.7° | 120.0° |
| N2 | C5 | C6 | C7 | 60.4° | 63.5° |
| N2 | C5 | C6 | H10 | 59.5° | 56.5° |
| N2 | C5 | C6 | H11 | 179.6° | 176.5° |
| N2 | C5 | C10 | O2 | 9.0° | 0.0° |
| N2 | C5 | C10 | N3 | 164.6° | 180.0° |
| H6 | C4 | H7 | H8 | 120.0° | 120.0° |
| H6 | C4 | N2 | C2 | 1.4° | 90.0° |
| H7 | C4 | N2 | C2 | 118.6° | 150.0° |
| H8 | C4 | N2 | C2 | 121.4° | 30.0° |
| C6 | C5 | C10 | H9 | 117.9° | 120.0° |
| C5 | C6 | C7 | H10 | 119.9° | 120.0° |
| C5 | C6 | C7 | H11 | 120.0° | 120.0° |
| C5 | C6 | H10 | H11 | 120.2° | 120.1° |
| C5 | C6 | C7 | C8 | 175.5° | 174.8° |
| C5 | C6 | C7 | C9 | 52.9° | 65.2° |
| C5 | C6 | C7 | H12 | 66.8° | 54.8° |
| C6 | C5 | C10 | O2 | 119.3° | 120.0° |
| C6 | C5 | N2 | C2 | 126.5° | 123.6° |
| C6 | C5 | C10 | N3 | 67.1° | 60.0° |
| C10 | C5 | C6 | C7 | 172.1° | 176.5° |
| C10 | C5 | C6 | H10 | 68.0° | 63.5° |
| C10 | C5 | C6 | H11 | 52.1° | 56.5° |
| C5 | C10 | O2 | N3 | 172.8° | 180.0° |
| C5 | C10 | N3 | C11 | 172.0° | 180.0° |
| C5 | C10 | N3 | H19 | 7.9° | 0.0° |
| C10 | C5 | N2 | C2 | 101.3° | 116.4° |
| H9 | C5 | C6 | C7 | 54.4° | 56.5° |
| H9 | C5 | C6 | H10 | 174.3° | 176.5° |
| H9 | C5 | C6 | H11 | 65.6° | 63.5° |
| H9 | C5 | C10 | O2 | 122.7° | 120.0° |
| H9 | C5 | N2 | C2 | 11.9° | 3.6° |
| H9 | C5 | C10 | N3 | 50.8° | 60.0° |
| C7 | C6 | H10 | H11 | 120.2° | 120.0° |
| C6 | C7 | C8 | C9 | 125.5° | 120.0° |
| C6 | C7 | C8 | H12 | 117.4° | 120.0° |
| C6 | C7 | C9 | H12 | 119.5° | 120.0° |
| C6 | C7 | C8 | H13 | 180.0° | 55.3° |
| C6 | C7 | C8 | H14 | 60.0° | 175.3° |
| C6 | C7 | C8 | H15 | 60.0° | 64.7° |
| C6 | C7 | C9 | H16 | 180.0° | 60.0° |
| C6 | C7 | C9 | H17 | 60.0° | 180.0° |
| C6 | C7 | C9 | H18 | 60.0° | 60.0° |
| H10 | C6 | C7 | C8 | 64.5° | 54.8° |
| H10 | C6 | C7 | C9 | 172.9° | 174.8° |
| H10 | C6 | C7 | H12 | 53.2° | 65.2° |
| H11 | C6 | C7 | C8 | 55.6° | 65.1° |
| H11 | C6 | C7 | C9 | 67.0° | 54.8° |
| H11 | C6 | C7 | H12 | 173.3° | 174.9° |
| C8 | C7 | C9 | H12 | 117.2° | 120.0° |
| C7 | C8 | H13 | H14 | 120.0° | 120.0° |
| C7 | C8 | H13 | H15 | 120.0° | 120.0° |
| C7 | C8 | H14 | H15 | 120.0° | 120.0° |
| C8 | C7 | C9 | H16 | 56.7° | 180.0° |
| C8 | C7 | C9 | H17 | 63.3° | 60.0° |
| C8 | C7 | C9 | H18 | 176.7° | 60.0° |
| C9 | C7 | C8 | H13 | 54.6° | 64.7° |
| C9 | C7 | C8 | H14 | 174.6° | 55.3° |
| C9 | C7 | C8 | H15 | 65.5° | 175.3° |
| C7 | C9 | H16 | H17 | 120.0° | 120.0° |
| C7 | C9 | H16 | H18 | 120.0° | 120.0° |
| C7 | C9 | H17 | H18 | 120.0° | 120.0° |
| H12 | C7 | C8 | H13 | 62.6° | 175.3° |
| H12 | C7 | C8 | H14 | 57.4° | 64.7° |
| H12 | C7 | C8 | H15 | 177.4° | 55.3° |
| H12 | C7 | C9 | H16 | 60.5° | 60.0° |
| H12 | C7 | C9 | H17 | 179.5° | 60.0° |
| H12 | C7 | C9 | H18 | 59.5° | NaN° |
| H13 | C8 | H14 | H15 | 120.0° | 120.0° |
| H16 | C9 | H17 | H18 | 119.9° | 120.0° |
| O2 | C10 | N3 | C11 | 1.1° | 0.0° |
| O2 | C10 | N3 | H19 | 179.0° | 180.0° |
| C11 | N3 | H19 | C10 | 180.0° | 180.0° |
| N3 | C11 | C12 | C13 | 118.3° | 120.0° |
| N3 | C11 | C12 | H20 | 125.9° | 120.0° |
| N3 | C11 | C13 | H20 | 114.8° | 120.0° |
| N3 | C11 | C12 | O3 | 118.7° | 0.0° |
| N3 | C11 | C13 | C14 | 54.2° | 65.0° |
| N3 | C11 | C13 | H21 | 174.1° | 55.0° |
| N3 | C11 | C13 | H22 | 65.8° | 175.0° |
| N3 | C11 | C12 | N4 | 64.8° | 180.0° |
| H19 | N3 | C11 | C12 | 58.0° | 25.0° |
| H19 | N3 | C11 | C13 | 61.9° | 95.0° |
| H19 | N3 | C11 | H20 | 176.3° | 145.0° |
| C12 | C11 | C13 | H20 | 115.8° | 120.0° |
| C11 | C12 | O3 | N4 | 176.5° | 180.0° |
| C12 | C11 | C13 | C14 | 75.2° | 175.0° |
| C12 | C11 | C13 | H21 | 44.8° | 65.0° |
| C12 | C11 | C13 | H22 | 164.8° | 55.0° |
| C11 | C12 | N4 | C20 | 1.7° | 180.0° |
| C11 | C12 | N4 | H28 | 178.4° | 0.0° |
| C12 | C11 | N3 | C10 | 122.0° | 155.0° |
| C13 | C11 | C12 | O3 | 0.4° | 119.9° |
| C11 | C13 | C14 | H21 | 120.0° | 120.0° |
| C11 | C13 | C14 | H22 | 120.0° | 119.9° |
| C11 | C13 | H21 | H22 | 120.1° | 119.9° |
| C11 | C13 | C14 | C15 | 86.9° | 90.0° |
| C11 | C13 | C14 | C16 | 91.9° | 90.3° |
| C13 | C11 | N3 | C10 | 118.0° | 85.0° |
| C13 | C11 | C12 | N4 | 176.9° | 60.0° |
| H20 | C11 | C12 | O3 | 115.3° | 120.0° |
| H20 | C11 | C13 | C14 | 169.0° | 55.0° |
| H20 | C11 | C13 | H21 | 71.1° | 175.0° |
| H20 | C11 | C13 | H22 | 49.0° | 65.0° |
| H20 | C11 | N3 | C10 | 3.7° | 35.0° |
| H20 | C11 | C12 | N4 | 61.1° | 60.0° |
| O3 | C12 | N4 | C20 | 178.1° | 0.0° |
| O3 | C12 | N4 | H28 | 1.9° | 180.0° |
| C14 | C13 | H21 | H22 | 120.1° | 120.1° |
| C13 | C14 | C15 | C16 | 178.7° | 179.7° |
| C13 | C14 | C15 | C17 | 178.4° | 179.9° |
| C13 | C14 | C15 | H23 | 1.7° | 0.0° |
| C13 | C14 | C16 | C18 | 178.8° | 179.9° |
| C13 | C14 | C16 | H24 | 1.2° | 0.1° |
| H21 | C13 | C14 | C15 | 153.2° | 30.0° |
| H21 | C13 | C14 | C16 | 28.1° | 149.7° |
| H22 | C13 | C14 | C15 | 33.1° | 150.0° |
| H22 | C13 | C14 | C16 | 148.1° | 29.6° |
| C14 | C15 | C17 | H23 | 180.0° | 180.0° |
| C15 | C14 | C16 | C18 | 0.1° | 0.2° |
| C15 | C14 | C16 | H24 | 179.9° | 179.7° |
| C14 | C15 | C17 | C19 | 0.5° | 0.0° |
| C14 | C15 | C17 | H25 | 179.5° | 180.0° |
| C16 | C14 | C15 | C17 | 0.4° | 0.3° |
| C16 | C14 | C15 | H23 | 179.6° | 179.7° |
| C14 | C16 | C18 | H24 | 180.0° | 180.0° |
| C14 | C16 | C18 | C19 | 0.4° | 0.0° |
| C14 | C16 | C18 | H26 | 179.7° | 180.0° |
| C15 | C17 | C19 | H25 | 180.0° | 180.0° |
| C15 | C17 | C19 | C18 | 0.3° | 0.3° |
| C15 | C17 | C19 | O4 | 179.9° | 179.9° |
| H23 | C15 | C17 | C19 | 179.4° | 180.0° |
| H23 | C15 | C17 | H25 | 0.5° | 0.0° |
| C16 | C18 | C19 | C17 | 0.2° | 0.3° |
| C16 | C18 | C19 | H26 | 180.0° | 180.0° |
| C16 | C18 | C19 | O4 | 179.5° | 179.9° |
| H24 | C16 | C18 | C19 | 179.6° | 180.0° |
| H24 | C16 | C18 | H26 | 0.3° | 0.0° |
| C17 | C19 | C18 | O4 | 179.7° | 179.7° |
| C17 | C19 | C18 | H26 | 179.9° | 179.7° |
| C17 | C19 | O4 | H27 | 180.0° | 90.0° |
| H25 | C17 | C19 | C18 | 179.8° | 179.7° |
| H25 | C17 | C19 | O4 | 0.1° | 0.1° |
| C18 | C19 | O4 | H27 | 0.3° | 89.8° |
| H26 | C18 | C19 | O4 | 0.5° | 0.1° |
| C20 | N4 | H28 | C12 | 180.0° | 180.0° |
| N4 | C20 | C21 | C22 | 117.3° | 120.0° |
| N4 | C20 | C21 | H29 | 119.7° | 120.0° |
| N4 | C20 | C22 | H29 | 122.3° | 120.0° |
| N4 | C20 | C21 | O5 | 92.2° | 0.0° |
| N4 | C20 | C21 | O7 | 86.0° | 180.0° |
| N4 | C20 | C22 | C23 | 92.2° | 65.0° |
| N4 | C20 | C22 | H30 | 28.8° | 55.1° |
| N4 | C20 | C22 | H31 | 146.9° | 175.0° |
| H28 | N4 | C20 | C21 | 52.3° | 95.0° |
| H28 | N4 | C20 | C22 | 67.1° | 25.0° |
| H28 | N4 | C20 | H29 | 171.4° | 145.0° |
| C21 | C20 | C22 | H29 | 123.1° | 120.0° |
| C20 | C21 | O5 | O7 | 178.0° | 180.0° |
| C21 | C20 | C22 | C23 | 153.3° | 175.0° |
| C21 | C20 | C22 | H30 | 85.8° | 65.0° |
| C21 | C20 | C22 | H31 | 32.3° | 55.0° |
| C20 | C21 | O7 | H37 | 178.1° | 180.0° |
| C21 | C20 | N4 | C12 | 127.7° | 85.0° |
| C22 | C20 | C21 | O5 | 25.1° | 120.0° |
| C22 | C20 | C21 | O7 | 156.7° | 60.0° |
| C20 | C22 | C23 | H30 | 121.0° | 120.0° |
| C20 | C22 | C23 | H31 | 120.9° | 120.0° |
| C20 | C22 | H30 | H31 | 117.0° | 120.0° |
| C20 | C22 | C23 | C24 | 27.2° | 90.0° |
| C20 | C22 | C23 | C25 | 153.1° | 90.3° |
| C22 | C20 | N4 | C12 | 112.9° | 155.0° |
| H29 | C20 | C21 | O5 | 148.1° | 120.0° |
| H29 | C20 | C21 | O7 | 33.7° | 60.0° |
| H29 | C20 | C22 | C23 | 30.1° | 55.0° |
| H29 | C20 | C22 | H30 | 151.1° | 175.0° |
| H29 | C20 | C22 | H31 | 90.8° | 65.0° |
| H29 | C20 | N4 | C12 | 8.6° | 35.0° |
| O5 | C21 | O7 | H37 | 0.0° | 0.0° |
| C23 | C22 | H30 | H31 | 117.0° | 120.0° |
| C22 | C23 | C24 | C25 | 179.7° | 179.7° |
| C22 | C23 | C24 | C26 | 179.8° | 180.0° |
| C22 | C23 | C24 | H32 | 0.2° | 0.1° |
| C22 | C23 | C25 | C27 | 179.7° | 180.0° |
| C22 | C23 | C25 | H33 | 0.2° | 0.0° |
| H30 | C22 | C23 | C24 | 93.7° | 30.0° |
| H30 | C22 | C23 | C25 | 85.9° | 149.7° |
| H31 | C22 | C23 | C24 | 148.2° | 150.0° |
| H31 | C22 | C23 | C25 | 32.2° | 29.7° |
| C23 | C24 | C26 | H32 | 180.0° | 180.0° |
| C24 | C23 | C25 | C27 | 0.1° | 0.3° |
| C24 | C23 | C25 | H33 | 179.9° | 179.7° |
| C23 | C24 | C26 | C28 | 0.6° | 0.0° |
| C23 | C24 | C26 | H34 | 179.4° | 180.0° |
| C25 | C23 | C24 | C26 | 0.5° | 0.3° |
| C25 | C23 | C24 | H32 | 179.5° | 179.7° |
| C23 | C25 | C27 | H33 | 180.0° | 180.0° |
| C23 | C25 | C27 | C28 | 0.3° | 0.0° |
| C23 | C25 | C27 | H35 | 179.7° | 180.0° |
| C24 | C26 | C28 | H34 | 180.0° | 180.0° |
| C24 | C26 | C28 | C27 | 0.3° | 0.2° |
| C24 | C26 | C28 | O6 | 179.7° | 180.0° |
| H32 | C24 | C26 | C28 | 179.4° | 180.0° |
| H32 | C24 | C26 | H34 | 0.6° | 0.0° |
| C25 | C27 | C28 | C26 | 0.2° | 0.2° |
| C25 | C27 | C28 | H35 | 180.0° | 179.9° |
| C25 | C27 | C28 | O6 | 179.9° | 179.9° |
| H33 | C25 | C27 | C28 | 179.8° | 180.0° |
| H33 | C25 | C27 | H35 | 0.2° | 0.0° |
| C26 | C28 | C27 | O6 | 179.9° | 179.8° |
| C26 | C28 | C27 | H35 | 179.8° | 179.7° |
| C26 | C28 | O6 | H36 | 180.0° | 90.0° |
| H34 | C26 | C28 | C27 | 179.7° | 179.7° |
| H34 | C26 | C28 | O6 | 0.3° | 0.1° |
| C27 | C28 | O6 | H36 | 0.1° | 89.8° |
| H35 | C27 | C28 | O6 | 0.1° | 0.1° |
| C30 | C29 | H38 | H39 | 120.0° | 119.9° |
| C30 | C29 | H38 | H40 | 120.0° | 120.0° |
| C30 | C29 | H39 | H40 | 120.0° | 120.0° |
| C29 | C30 | C31 | H41 | 120.7° | 120.0° |
| C29 | C30 | C31 | H42 | 120.7° | 120.0° |
| C29 | C30 | H41 | H42 | 117.8° | 120.0° |
| C29 | C30 | C31 | C32 | 67.9° | NaN° |
| C29 | C30 | C31 | H43 | 171.7° | 59.9° |
| C29 | C30 | C31 | H44 | 52.6° | 59.9° |
| H38 | C29 | H39 | H40 | 120.0° | 120.1° |
| H38 | C29 | C30 | C31 | 180.0° | 60.0° |
| H38 | C29 | C30 | H41 | 59.3° | 179.9° |
| H38 | C29 | C30 | H42 | 59.3° | 60.0° |
| H39 | C29 | C30 | C31 | 60.0° | 180.0° |
| H39 | C29 | C30 | H41 | 60.7° | 60.0° |
| H39 | C29 | C30 | H42 | 179.3° | 59.9° |
| H40 | C29 | C30 | C31 | 60.0° | 60.0° |
| H40 | C29 | C30 | H41 | 179.3° | 60.0° |
| H40 | C29 | C30 | H42 | 60.7° | 179.9° |
| C31 | C30 | H41 | H42 | 117.8° | 120.0° |
| C30 | C31 | C32 | H43 | 120.4° | 120.0° |
| C30 | C31 | C32 | H44 | 120.4° | 120.0° |
| C30 | C31 | H43 | H44 | 118.7° | 119.9° |
| C30 | C31 | C32 | C33 | 156.5° | 180.0° |
| C30 | C31 | C32 | H45 | 83.4° | 60.0° |
| C30 | C31 | C32 | H46 | 36.4° | 60.0° |
| H41 | C30 | C31 | C32 | 52.9° | 60.0° |
| H41 | C30 | C31 | H43 | 67.6° | 180.0° |
| H41 | C30 | C31 | H44 | 173.3° | 60.1° |
| H42 | C30 | C31 | C32 | 171.4° | 60.0° |
| H42 | C30 | C31 | H43 | 51.0° | 60.1° |
| H42 | C30 | C31 | H44 | 68.2° | 179.9° |
| C32 | C31 | H43 | H44 | 118.7° | 120.0° |
| C31 | C32 | C33 | H45 | 120.1° | 120.0° |
| C31 | C32 | C33 | H46 | 120.1° | 120.0° |
| C31 | C32 | H45 | H46 | 119.7° | 120.0° |
| C31 | C32 | C33 | C34 | 179.5° | 180.0° |
| C31 | C32 | C33 | H47 | 59.4° | 60.1° |
| C31 | C32 | C33 | H48 | 60.4° | 60.0° |
| H43 | C31 | C32 | C33 | 36.1° | 60.0° |
| H43 | C31 | C32 | H45 | 156.2° | 180.0° |
| H43 | C31 | C32 | H46 | 84.0° | 60.0° |
| H44 | C31 | C32 | C33 | 83.0° | 60.0° |
| H44 | C31 | C32 | H45 | 37.1° | 60.0° |
| H44 | C31 | C32 | H46 | 156.9° | 180.0° |
| C33 | C32 | H45 | H46 | 119.7° | 120.0° |
| C32 | C33 | C34 | H47 | 120.1° | 120.0° |
| C32 | C33 | C34 | H48 | 120.1° | 120.0° |
| C32 | C33 | H47 | H48 | 119.8° | 120.1° |
| C32 | C33 | C34 | C35 | 172.7° | 180.0° |
| C32 | C33 | C34 | H49 | 67.0° | 60.0° |
| C32 | C33 | C34 | H50 | 52.4° | 60.0° |
| H45 | C32 | C33 | C34 | 60.4° | 60.0° |
| H45 | C32 | C33 | H47 | 179.5° | 179.9° |
| H45 | C32 | C33 | H48 | 59.6° | 60.0° |
| H46 | C32 | C33 | C34 | 59.4° | 60.0° |
| H46 | C32 | C33 | H47 | 60.7° | 59.9° |
| H46 | C32 | C33 | H48 | 179.5° | 180.0° |
| C34 | C33 | H47 | H48 | 119.8° | 120.0° |
| C33 | C34 | C35 | H49 | 120.3° | 120.1° |
| C33 | C34 | C35 | H50 | 120.3° | 120.0° |
| C33 | C34 | H49 | H50 | 119.1° | 120.1° |
| C33 | C34 | C35 | C36 | 167.7° | 180.0° |
| C33 | C34 | C35 | H51 | 71.9° | 60.0° |
| C33 | C34 | C35 | H52 | 47.3° | 60.0° |
| H47 | C33 | C34 | C35 | 52.6° | 60.0° |
| H47 | C33 | C34 | H49 | 172.9° | 180.0° |
| H47 | C33 | C34 | H50 | 67.7° | 60.0° |
| H48 | C33 | C34 | C35 | 67.2° | 60.0° |
| H48 | C33 | C34 | H49 | 53.1° | 60.0° |
| H48 | C33 | C34 | H50 | 172.4° | 180.0° |
| C35 | C34 | H49 | H50 | 119.1° | 119.9° |
| C34 | C35 | C36 | H51 | 120.4° | 120.0° |
| C34 | C35 | C36 | H52 | 120.4° | 119.9° |
| C34 | C35 | H51 | H52 | 118.9° | 119.9° |
| C34 | C35 | C36 | H53 | 56.6° | 55.0° |
| C34 | C35 | C36 | N5 | 66.1° | 65.0° |
| C34 | C35 | C36 | C37 | 177.6° | 175.0° |
| H49 | C34 | C35 | C36 | 47.4° | 59.9° |
| H49 | C34 | C35 | H51 | 167.8° | 180.0° |
| H49 | C34 | C35 | H52 | 73.0° | 60.0° |
| H50 | C34 | C35 | C36 | 72.0° | 60.0° |
| H50 | C34 | C35 | H51 | 48.4° | 60.1° |
| H50 | C34 | C35 | H52 | 167.6° | 179.9° |
| C36 | C35 | H51 | H52 | 118.8° | 120.0° |
| C35 | C36 | H53 | N5 | 122.6° | 120.0° |
| C35 | C36 | H53 | C37 | 119.8° | 120.0° |
| C35 | C36 | N5 | C37 | 117.6° | 120.0° |
| C35 | C36 | N5 | H54 | 180.0° | 64.0° |
| C35 | C36 | N5 | H55 | 60.0° | 60.1° |
| C35 | C36 | C37 | H57 | 49.4° | 65.0° |
| C35 | C36 | C37 | O8 | 173.1° | 55.0° |
| C35 | C36 | C37 | C38 | 72.8° | 175.0° |
| H51 | C35 | C36 | H53 | 177.0° | 175.0° |
| H51 | C35 | C36 | N5 | 54.3° | 55.0° |
| H51 | C35 | C36 | C37 | 62.0° | 65.0° |
| H52 | C35 | C36 | H53 | 63.8° | 65.0° |
| H52 | C35 | C36 | N5 | 173.5° | 175.1° |
| H52 | C35 | C36 | C37 | 57.2° | 55.0° |
| H53 | C36 | N5 | C37 | 120.0° | 120.0° |
| H53 | C36 | N5 | H54 | 57.6° | 56.0° |
| H53 | C36 | N5 | H55 | 62.4° | 180.0° |
| H53 | C36 | C37 | H57 | 170.2° | 55.0° |
| H53 | C36 | C37 | O8 | 66.1° | 175.0° |
| H53 | C36 | C37 | C38 | 48.0° | 65.0° |
| C36 | N5 | H54 | H55 | 120.0° | 124.0° |
| N5 | C36 | C37 | H57 | 69.5° | 175.0° |
| N5 | C36 | C37 | O8 | 54.1° | 65.0° |
| N5 | C36 | C37 | C38 | 168.2° | 55.0° |
| C37 | C36 | N5 | H54 | 62.4° | 176.0° |
| C37 | C36 | N5 | H55 | 177.6° | 60.0° |
| C36 | C37 | H57 | O8 | 123.4° | 119.9° |
| C36 | C37 | H57 | C38 | 123.8° | 120.0° |
| C36 | C37 | O8 | C38 | 120.2° | 120.0° |
| C36 | C37 | O8 | H56 | 94.7° | 60.0° |
| C36 | C37 | C38 | O9 | 43.1° | 115.0° |
| C36 | C37 | C38 | N1 | 137.4° | 65.0° |
| H57 | C37 | O8 | C38 | 117.2° | 120.1° |
| H57 | C37 | O8 | H56 | 142.8° | 180.0° |
| H57 | C37 | C38 | O9 | 165.3° | 125.0° |
| H57 | C37 | C38 | N1 | 15.2° | 55.0° |
| O8 | C37 | C38 | O9 | 76.2° | 4.9° |
| O8 | C37 | C38 | N1 | 103.3° | 175.0° |
| C38 | C37 | O8 | H56 | 25.5° | 59.9° |
| C37 | C38 | O9 | N1 | 179.4° | 180.0° |
