PRD_000895
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | C4 | sing | 1.51Å | 1.55Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | O1 | doub | 1.21Å | 1.22Å | |
| C10 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | C5 | sing | 1.53Å | 1.58Å | |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| C5 | C8 | sing | 1.53Å | 1.53Å | |
| C5 | N1 | sing | 1.46Å | 1.53Å | |
| C5 | C6 | sing | 1.51Å | 1.66Å | |
| O2 | C6 | doub | 1.21Å | 1.22Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | C11 | sing | 1.47Å | 1.52Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.62Å | |
| C11 | C13 | sing | 1.53Å | 1.59Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | O3 | doub | 1.21Å | 1.23Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.58Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | N3 | sing | 1.47Å | 1.46Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| N3 | C16 | sing | 1.37Å | 1.42Å | |
| N3 | H27 | sing | 0.97Å | 1.00Å | |
| C16 | N4 | sing | 1.33Å | 1.32Å | |
| C16 | N5 | doub | 1.33Å | 1.42Å | |
| N4 | H28 | sing | 0.97Å | 1.00Å | |
| N4 | H29 | sing | 0.97Å | 1.00Å | |
| N5 | H30 | sing | 0.97Å | 1.00Å | |
| N5 | H31 | sing | 0.97Å | 1.00Å | |
| N6 | C17 | sing | 1.46Å | 1.51Å | |
| N6 | H32 | sing | 0.97Å | 1.00Å | |
| O4 | C18 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.51Å | 1.57Å | |
| C17 | C19 | sing | 1.54Å | 1.51Å | |
| C17 | C20 | sing | 1.54Å | 1.56Å | |
| C19 | C21 | sing | 1.55Å | 1.53Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | C22 | sing | 1.54Å | 1.52Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.55Å | 1.54Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C35 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.52Å | |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| C25 | C23 | sing | 1.51Å | 1.55Å | |
| C23 | N7 | sing | 1.46Å | 1.44Å | |
| N7 | H41 | sing | 0.97Å | 1.00Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.08Å | 1.08Å | |
| C27 | H44 | sing | 1.08Å | 1.08Å | |
| C28 | H45 | sing | 1.08Å | 1.08Å | |
| C29 | H46 | sing | 1.08Å | 1.08Å | |
| C30 | H47 | sing | 1.08Å | 1.08Å | |
| C31 | H48 | sing | 1.08Å | 1.08Å | |
| C32 | H49 | sing | 1.08Å | 1.08Å | |
| C33 | H50 | sing | 1.08Å | 1.08Å | |
| C34 | H51 | sing | 1.08Å | 1.08Å | |
| C35 | H52 | sing | 1.08Å | 1.08Å | |
| C4 | N1 | sing | 1.35Å | 1.41Å | |
| C6 | N2 | sing | 1.35Å | 1.40Å | |
| C12 | N6 | sing | 1.35Å | 1.42Å | |
| C18 | N7 | sing | 1.35Å | 1.39Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | C3 | 107.1° | 109.5° |
| C1 | C2 | C4 | 108.8° | 109.5° |
| C1 | C2 | H4 | 108.6° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| C3 | C2 | C4 | 114.5° | 109.4° |
| C3 | C2 | H4 | 109.2° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C4 | C2 | H4 | 108.6° | 109.5° |
| C2 | C4 | O1 | 113.3° | 120.0° |
| C2 | C4 | N1 | 124.7° | 120.0° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.4° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| O1 | C4 | N1 | 122.0° | 120.0° |
| C10 | C7 | C5 | 120.8° | 109.5° |
| C10 | C7 | H8 | 106.6° | 109.5° |
| C10 | C7 | H9 | 106.5° | 109.5° |
| C7 | C10 | H16 | 109.5° | 109.5° |
| C7 | C10 | H17 | 109.5° | 109.5° |
| C7 | C10 | H18 | 109.5° | 109.5° |
| C7 | C5 | C8 | 113.3° | 109.5° |
| C7 | C5 | N1 | 114.6° | 109.5° |
| C7 | C5 | C6 | 108.2° | 109.5° |
| C5 | C7 | H8 | 106.5° | 109.4° |
| C5 | C7 | H9 | 106.6° | 109.4° |
| C9 | C8 | C5 | 116.1° | 109.5° |
| C9 | C8 | H11 | 107.8° | 109.5° |
| C9 | C8 | H12 | 107.8° | 109.4° |
| C8 | C9 | H13 | 109.5° | 109.5° |
| C8 | C9 | H14 | 109.5° | 109.5° |
| C8 | C9 | H15 | 109.4° | 109.4° |
| C8 | C5 | N1 | 109.7° | 109.5° |
| C8 | C5 | C6 | 103.8° | 109.5° |
| C5 | C8 | H11 | 107.8° | 109.5° |
| C5 | C8 | H12 | 107.8° | 109.5° |
| N1 | C5 | C6 | 106.4° | 109.5° |
| C5 | N1 | H10 | 117.1° | 120.0° |
| C5 | N1 | C4 | 125.8° | 120.0° |
| C5 | C6 | O2 | 118.2° | 120.0° |
| C5 | C6 | N2 | 123.8° | 120.0° |
| O2 | C6 | N2 | 117.9° | 120.1° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H10 | N1 | C4 | 117.1° | 120.0° |
| H11 | C8 | H12 | 109.5° | 109.4° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| H13 | C9 | H15 | 109.4° | 109.4° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H16 | C10 | H18 | 109.4° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| C11 | N2 | H19 | 115.7° | 120.0° |
| N2 | C11 | C12 | 114.8° | 109.4° |
| N2 | C11 | C13 | 110.0° | 109.5° |
| N2 | C11 | H20 | 109.7° | 109.5° |
| C11 | N2 | C6 | 128.6° | 119.9° |
| H19 | N2 | C6 | 115.7° | 120.0° |
| C12 | C11 | C13 | 104.8° | 109.4° |
| C12 | C11 | H20 | 108.5° | 109.4° |
| C11 | C12 | O3 | 116.3° | 120.0° |
| C11 | C12 | N6 | 122.2° | 120.0° |
| C13 | C11 | H20 | 108.9° | 109.5° |
| C11 | C13 | C14 | 116.9° | 109.4° |
| C11 | C13 | H21 | 107.6° | 109.5° |
| C11 | C13 | H22 | 107.6° | 109.5° |
| O3 | C12 | N6 | 121.5° | 120.0° |
| C14 | C13 | H21 | 107.6° | 109.4° |
| C14 | C13 | H22 | 107.6° | 109.5° |
| C13 | C14 | C15 | 115.4° | 109.5° |
| C13 | C14 | H23 | 108.0° | 109.4° |
| C13 | C14 | H24 | 108.0° | 109.5° |
| H21 | C13 | H22 | 109.5° | 109.5° |
| C15 | C14 | H23 | 108.0° | 109.4° |
| C15 | C14 | H24 | 108.0° | 109.5° |
| C14 | C15 | N3 | 113.7° | 109.5° |
| C14 | C15 | H25 | 108.4° | 109.5° |
| C14 | C15 | H26 | 108.4° | 109.5° |
| H23 | C14 | H24 | 109.5° | 109.5° |
| N3 | C15 | H25 | 108.4° | 109.4° |
| N3 | C15 | H26 | 108.4° | 109.4° |
| C15 | N3 | C16 | 118.3° | 120.0° |
| C15 | N3 | H27 | 120.8° | 120.0° |
| H25 | C15 | H26 | 109.5° | 109.5° |
| C16 | N3 | H27 | 120.9° | 120.0° |
| N3 | C16 | N4 | 129.5° | 120.0° |
| N3 | C16 | N5 | 114.0° | 120.0° |
| N4 | C16 | N5 | 116.5° | 120.0° |
| C16 | N4 | H28 | 120.0° | 120.0° |
| C16 | N4 | H29 | 120.0° | 120.1° |
| C16 | N5 | H30 | 120.0° | 120.0° |
| C16 | N5 | H31 | 120.0° | 120.0° |
| H28 | N4 | H29 | 120.0° | 120.0° |
| H30 | N5 | H31 | 120.0° | 120.0° |
| C17 | N6 | H32 | 115.1° | 120.1° |
| N6 | C17 | C18 | 111.8° | 110.0° |
| N6 | C17 | C19 | 111.3° | 110.1° |
| N6 | C17 | C20 | 108.2° | 110.0° |
| C17 | N6 | C12 | 129.8° | 120.0° |
| H32 | N6 | C12 | 115.1° | 120.0° |
| O4 | C18 | C17 | 119.8° | 120.0° |
| O4 | C18 | N7 | 120.3° | 120.0° |
| C18 | C17 | C19 | 115.9° | 110.0° |
| C18 | C17 | C20 | 106.1° | 110.0° |
| C17 | C18 | N7 | 119.9° | 120.0° |
| C19 | C17 | C20 | 102.6° | 106.6° |
| C17 | C19 | C21 | 102.8° | 104.2° |
| C17 | C19 | H33 | 111.1° | 110.5° |
| C17 | C19 | H34 | 111.2° | 110.5° |
| C17 | C20 | C22 | 106.0° | 106.6° |
| C17 | C20 | H35 | 110.3° | 110.1° |
| C17 | C20 | H36 | 110.3° | 110.1° |
| C21 | C19 | H33 | 111.1° | 110.5° |
| C21 | C19 | H34 | 111.1° | 110.4° |
| C19 | C21 | C22 | 105.3° | 102.7° |
| C19 | C21 | H37 | 110.5° | 110.7° |
| C19 | C21 | H38 | 110.5° | 110.8° |
| H33 | C19 | H34 | 109.5° | 110.5° |
| C22 | C20 | H35 | 110.3° | 110.0° |
| C22 | C20 | H36 | 110.3° | 110.0° |
| C20 | C22 | C21 | 105.6° | 104.2° |
| C20 | C22 | H39 | 110.5° | 110.5° |
| C20 | C22 | H40 | 110.5° | 110.5° |
| H35 | C20 | H36 | 109.5° | 110.0° |
| C22 | C21 | H37 | 110.5° | 110.8° |
| C22 | C21 | H38 | 110.5° | 110.8° |
| C21 | C22 | H39 | 110.4° | 110.5° |
| C21 | C22 | H40 | 110.4° | 110.5° |
| H37 | C21 | H38 | 109.4° | 110.9° |
| H39 | C22 | H40 | 109.5° | 110.5° |
| C33 | C32 | C31 | 120.2° | 120.0° |
| C32 | C33 | C34 | 119.9° | 120.0° |
| C33 | C32 | H49 | 119.9° | 120.0° |
| C32 | C33 | H50 | 120.1° | 120.0° |
| C32 | C31 | C24 | 120.6° | 120.0° |
| C32 | C31 | H48 | 119.7° | 120.0° |
| C31 | C32 | H49 | 119.9° | 120.0° |
| C33 | C34 | C35 | 120.0° | 120.0° |
| C34 | C33 | H50 | 120.1° | 120.0° |
| C33 | C34 | H51 | 120.0° | 120.1° |
| C31 | C24 | C35 | 118.6° | 120.0° |
| C31 | C24 | C23 | 118.6° | 120.0° |
| C24 | C31 | H48 | 119.7° | 120.0° |
| C34 | C35 | C24 | 120.7° | 120.0° |
| C35 | C34 | H51 | 120.0° | 119.9° |
| C34 | C35 | H52 | 119.6° | 120.1° |
| C27 | C28 | C29 | 119.1° | 120.0° |
| C28 | C27 | C26 | 120.7° | 120.0° |
| C28 | C27 | H44 | 119.7° | 120.0° |
| C27 | C28 | H45 | 120.4° | 120.0° |
| C28 | C29 | C30 | 120.1° | 120.0° |
| C29 | C28 | H45 | 120.4° | 120.0° |
| C28 | C29 | H46 | 120.0° | 120.1° |
| C27 | C26 | C25 | 121.5° | 120.0° |
| C27 | C26 | H43 | 119.3° | 120.0° |
| C26 | C27 | H44 | 119.7° | 120.0° |
| C29 | C30 | C25 | 121.3° | 120.0° |
| C30 | C29 | H46 | 120.0° | 120.0° |
| C29 | C30 | H47 | 119.3° | 120.0° |
| C35 | C24 | C23 | 122.8° | 120.0° |
| C24 | C35 | H52 | 119.7° | 119.9° |
| C24 | C23 | C25 | 117.0° | 109.5° |
| C24 | C23 | N7 | 116.2° | 109.5° |
| C24 | C23 | H42 | 95.6° | 109.4° |
| C26 | C25 | C30 | 117.3° | 120.0° |
| C26 | C25 | C23 | 122.4° | 120.0° |
| C25 | C26 | H43 | 119.2° | 120.0° |
| C30 | C25 | C23 | 120.2° | 120.0° |
| C25 | C30 | H47 | 119.3° | 120.0° |
| C25 | C23 | N7 | 123.9° | 109.5° |
| C25 | C23 | H42 | 95.5° | 109.5° |
| C23 | N7 | H41 | 118.2° | 120.0° |
| N7 | C23 | H42 | 95.9° | 109.4° |
| C23 | N7 | C18 | 123.5° | 120.0° |
| H41 | N7 | C18 | 118.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | C3 | C4 | 120.7° | 120.0° |
| C1 | C2 | C3 | H4 | 117.4° | 120.0° |
| C1 | C2 | C4 | H4 | 118.0° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 59.9° |
| C1 | C2 | C3 | H6 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C1 | C2 | C4 | O1 | 14.4° | 120.3° |
| C1 | C2 | C4 | N1 | 165.9° | 59.6° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | C3 | 180.0° | 180.0° |
| H1 | C1 | C2 | C4 | 55.7° | 60.0° |
| H1 | C1 | C2 | H4 | 62.2° | 60.0° |
| H2 | C1 | C2 | C3 | 60.0° | 59.9° |
| H2 | C1 | C2 | C4 | 64.3° | 60.0° |
| H2 | C1 | C2 | H4 | 177.7° | 179.9° |
| H3 | C1 | C2 | C3 | 60.0° | 60.0° |
| H3 | C1 | C2 | C4 | 175.7° | 180.0° |
| H3 | C1 | C2 | H4 | 57.7° | 60.0° |
| C3 | C2 | C4 | H4 | 122.3° | 119.9° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C3 | C2 | C4 | O1 | 134.1° | 0.2° |
| C3 | C2 | C4 | N1 | 46.2° | 179.6° |
| C4 | C2 | C3 | H5 | 59.3° | 60.1° |
| C4 | C2 | C3 | H6 | 179.4° | 60.0° |
| C4 | C2 | C3 | H7 | 60.7° | 180.0° |
| C2 | C4 | O1 | N1 | 179.7° | 179.9° |
| C2 | C4 | N1 | C5 | 179.4° | 174.8° |
| C2 | C4 | N1 | H10 | 0.7° | 5.2° |
| H4 | C2 | C3 | H5 | 62.6° | 180.0° |
| H4 | C2 | C3 | H6 | 57.4° | 60.0° |
| H4 | C2 | C3 | H7 | 177.4° | 60.1° |
| H4 | C2 | C4 | O1 | 103.6° | 119.7° |
| H4 | C2 | C4 | N1 | 76.0° | 60.4° |
| H5 | C3 | H6 | H7 | 120.0° | 119.9° |
| O1 | C4 | N1 | C5 | 1.0° | 5.1° |
| O1 | C4 | N1 | H10 | 179.0° | 174.9° |
| C10 | C7 | C5 | H8 | 121.6° | 120.0° |
| C10 | C7 | C5 | H9 | 121.6° | 120.0° |
| C10 | C7 | C5 | C8 | 83.9° | 175.0° |
| C10 | C7 | C5 | N1 | 149.1° | 55.0° |
| C10 | C7 | C5 | C6 | 30.6° | 65.0° |
| C10 | C7 | H8 | H9 | 114.9° | 120.1° |
| C7 | C10 | H16 | H17 | 120.0° | 120.0° |
| C7 | C10 | H16 | H18 | 120.0° | 120.0° |
| C7 | C10 | H17 | H18 | 120.0° | 120.0° |
| C7 | C5 | C8 | C9 | 16.0° | 180.0° |
| C7 | C5 | C8 | N1 | 129.5° | 120.0° |
| C7 | C5 | C8 | C6 | 117.1° | 120.0° |
| C7 | C5 | N1 | C6 | 119.5° | 120.0° |
| C7 | C5 | C6 | O2 | 41.2° | 28.6° |
| C5 | C7 | H8 | H9 | 114.9° | 120.0° |
| C7 | C5 | N1 | H10 | 53.4° | 117.7° |
| C7 | C5 | C8 | H11 | 104.9° | 60.0° |
| C7 | C5 | C8 | H12 | 137.0° | 60.0° |
| C5 | C7 | C10 | H16 | 180.0° | 60.0° |
| C5 | C7 | C10 | H17 | 60.0° | 180.0° |
| C5 | C7 | C10 | H18 | 60.0° | 60.0° |
| C7 | C5 | N1 | C4 | 126.6° | 62.2° |
| C7 | C5 | C6 | N2 | 141.7° | 151.4° |
| C9 | C8 | C5 | H11 | 120.9° | 120.1° |
| C9 | C8 | C5 | H12 | 121.0° | 120.0° |
| C9 | C8 | C5 | N1 | 113.5° | 60.0° |
| C9 | C8 | C5 | C6 | 133.1° | 60.0° |
| C9 | C8 | H11 | H12 | 117.0° | 119.9° |
| C8 | C9 | H13 | H14 | 120.0° | 120.1° |
| C8 | C9 | H13 | H15 | 120.0° | 119.9° |
| C8 | C9 | H14 | H15 | 120.0° | 120.0° |
| C8 | C5 | N1 | C6 | 111.8° | 120.0° |
| C8 | C5 | C6 | O2 | 161.8° | 91.4° |
| C8 | C5 | C7 | H8 | 37.6° | 55.0° |
| C8 | C5 | C7 | H9 | 154.5° | 65.0° |
| C8 | C5 | N1 | H10 | 75.4° | 122.2° |
| C5 | C8 | H11 | H12 | 117.0° | 120.0° |
| C5 | C8 | C9 | H13 | 180.0° | 180.0° |
| C5 | C8 | C9 | H14 | 60.0° | 60.0° |
| C5 | C8 | C9 | H15 | 60.0° | 60.0° |
| C8 | C5 | N1 | C4 | 104.6° | 57.8° |
| C8 | C5 | C6 | N2 | 21.1° | 88.6° |
| N1 | C5 | C6 | O2 | 82.4° | 148.6° |
| N1 | C5 | C7 | H8 | 89.3° | 65.0° |
| N1 | C5 | C7 | H9 | 27.5° | 175.0° |
| C5 | N1 | H10 | C4 | 180.0° | 180.0° |
| N1 | C5 | C8 | H11 | 125.6° | 180.0° |
| N1 | C5 | C8 | H12 | 7.5° | 60.0° |
| N1 | C5 | C6 | N2 | 94.7° | 31.4° |
| C5 | C6 | O2 | N2 | 177.2° | 180.0° |
| C6 | C5 | C7 | H8 | 152.2° | 175.0° |
| C6 | C5 | C7 | H9 | 91.0° | 55.0° |
| C6 | C5 | N1 | H10 | 172.9° | 2.2° |
| C6 | C5 | C8 | H11 | 12.2° | 60.0° |
| C6 | C5 | C8 | H12 | 105.9° | 180.0° |
| C5 | C6 | N2 | C11 | 179.0° | 175.4° |
| C5 | C6 | N2 | H19 | 1.0° | 4.6° |
| C6 | C5 | N1 | C4 | 7.1° | 177.8° |
| O2 | C6 | N2 | C11 | 2.0° | 4.6° |
| O2 | C6 | N2 | H19 | 178.0° | 175.4° |
| H8 | C7 | C10 | H16 | 58.5° | 60.0° |
| H8 | C7 | C10 | H17 | 61.6° | 60.0° |
| H8 | C7 | C10 | H18 | 178.4° | 180.0° |
| H9 | C7 | C10 | H16 | 58.4° | 179.9° |
| H9 | C7 | C10 | H17 | 178.4° | 60.0° |
| H9 | C7 | C10 | H18 | 61.6° | 60.0° |
| H11 | C8 | C9 | H13 | 59.1° | 59.9° |
| H11 | C8 | C9 | H14 | 61.0° | 180.0° |
| H11 | C8 | C9 | H15 | 179.0° | 60.0° |
| H12 | C8 | C9 | H13 | 59.0° | 60.0° |
| H12 | C8 | C9 | H14 | 179.0° | 60.0° |
| H12 | C8 | C9 | H15 | 61.0° | 179.9° |
| H13 | C9 | H14 | H15 | 120.0° | 120.0° |
| H16 | C10 | H17 | H18 | 119.9° | 120.0° |
| C11 | N2 | H19 | C6 | 180.0° | 180.0° |
| N2 | C11 | C12 | C13 | 120.7° | 120.0° |
| N2 | C11 | C12 | H20 | 123.1° | 120.0° |
| N2 | C11 | C13 | H20 | 120.2° | 120.1° |
| N2 | C11 | C12 | O3 | 148.1° | 8.1° |
| N2 | C11 | C13 | C14 | 175.9° | 65.0° |
| N2 | C11 | C13 | H21 | 54.9° | 54.9° |
| N2 | C11 | C13 | H22 | 63.0° | 175.0° |
| N2 | C11 | C12 | N6 | 32.2° | 171.9° |
| H19 | N2 | C11 | C12 | 151.4° | 33.5° |
| H19 | N2 | C11 | C13 | 33.5° | 86.4° |
| H19 | N2 | C11 | H20 | 86.1° | 153.5° |
| C12 | C11 | C13 | H20 | 116.0° | 120.0° |
| C11 | C12 | O3 | N6 | 179.7° | 180.0° |
| C12 | C11 | C13 | C14 | 60.2° | 175.0° |
| C12 | C11 | C13 | H21 | 178.7° | 65.0° |
| C12 | C11 | C13 | H22 | 60.8° | 55.0° |
| C11 | C12 | N6 | C17 | 179.8° | 175.0° |
| C11 | C12 | N6 | H32 | 0.2° | 5.0° |
| C12 | C11 | N2 | C6 | 28.6° | 146.5° |
| C13 | C11 | C12 | O3 | 91.2° | 111.9° |
| C11 | C13 | C14 | H21 | 121.0° | 120.0° |
| C11 | C13 | C14 | H22 | 121.1° | 120.0° |
| C11 | C13 | H21 | H22 | 116.7° | 120.0° |
| C11 | C13 | C14 | C15 | 178.2° | 180.0° |
| C11 | C13 | C14 | H23 | 61.0° | 60.0° |
| C11 | C13 | C14 | H24 | 57.3° | 60.0° |
| C13 | C11 | N2 | C6 | 146.5° | 93.5° |
| C13 | C11 | C12 | N6 | 88.5° | 68.1° |
| H20 | C11 | C12 | O3 | 25.0° | 128.1° |
| H20 | C11 | C13 | C14 | 55.7° | 55.1° |
| H20 | C11 | C13 | H21 | 65.3° | 175.0° |
| H20 | C11 | C13 | H22 | 176.8° | 65.0° |
| H20 | C11 | N2 | C6 | 93.9° | 26.6° |
| H20 | C11 | C12 | N6 | 155.3° | 51.9° |
| O3 | C12 | N6 | C17 | 0.5° | 5.1° |
| O3 | C12 | N6 | H32 | 179.5° | 175.0° |
| C14 | C13 | H21 | H22 | 116.6° | 120.0° |
| C13 | C14 | C15 | H23 | 120.9° | 119.9° |
| C13 | C14 | C15 | H24 | 120.8° | 120.1° |
| C13 | C14 | H23 | H24 | 117.3° | 120.0° |
| C13 | C14 | C15 | N3 | 68.3° | 180.0° |
| C13 | C14 | C15 | H25 | 52.3° | 60.1° |
| C13 | C14 | C15 | H26 | 171.1° | 60.0° |
| H21 | C13 | C14 | C15 | 57.1° | 60.0° |
| H21 | C13 | C14 | H23 | 178.0° | 180.0° |
| H21 | C13 | C14 | H24 | 63.7° | 60.0° |
| H22 | C13 | C14 | C15 | 60.8° | 60.0° |
| H22 | C13 | C14 | H23 | 60.1° | 59.9° |
| H22 | C13 | C14 | H24 | 178.4° | 180.0° |
| C15 | C14 | H23 | H24 | 117.3° | 120.0° |
| C14 | C15 | N3 | H25 | 120.6° | 120.0° |
| C14 | C15 | N3 | H26 | 120.6° | 120.0° |
| C14 | C15 | H25 | H26 | 118.1° | 120.1° |
| C14 | C15 | N3 | C16 | 54.0° | 180.0° |
| C14 | C15 | N3 | H27 | 126.0° | 0.0° |
| H23 | C14 | C15 | N3 | 170.8° | 60.0° |
| H23 | C14 | C15 | H25 | 68.6° | 180.0° |
| H23 | C14 | C15 | H26 | 50.2° | 59.9° |
| H24 | C14 | C15 | N3 | 52.5° | 60.0° |
| H24 | C14 | C15 | H25 | 173.1° | 60.0° |
| H24 | C14 | C15 | H26 | 68.1° | 179.9° |
| N3 | C15 | H25 | H26 | 118.1° | 119.9° |
| C15 | N3 | C16 | H27 | 180.0° | 180.0° |
| C15 | N3 | C16 | N4 | 179.3° | 0.0° |
| C15 | N3 | C16 | N5 | 0.9° | 180.0° |
| H25 | C15 | N3 | C16 | 174.6° | 60.0° |
| H25 | C15 | N3 | H27 | 5.4° | 120.0° |
| H26 | C15 | N3 | C16 | 66.7° | 60.0° |
| H26 | C15 | N3 | H27 | 113.3° | 120.0° |
| N3 | C16 | N4 | N5 | 179.8° | 180.0° |
| N3 | C16 | N4 | H28 | 179.8° | 0.1° |
| N3 | C16 | N4 | H29 | 0.2° | 180.0° |
| N3 | C16 | N5 | H30 | 179.8° | 0.0° |
| N3 | C16 | N5 | H31 | 0.1° | 180.0° |
| H27 | N3 | C16 | N4 | 0.7° | 180.0° |
| H27 | N3 | C16 | N5 | 179.1° | 0.0° |
| C16 | N4 | H28 | H29 | 180.0° | 179.9° |
| N4 | C16 | N5 | H30 | 0.0° | 180.0° |
| N4 | C16 | N5 | H31 | 180.0° | 0.1° |
| N5 | C16 | N4 | H28 | 0.0° | 180.0° |
| N5 | C16 | N4 | H29 | 180.0° | 0.1° |
| C16 | N5 | H30 | H31 | 180.0° | 180.0° |
| C17 | N6 | H32 | C12 | 180.0° | 179.9° |
| N6 | C17 | C18 | O4 | 169.6° | 144.9° |
| N6 | C17 | C18 | C19 | 129.0° | 121.4° |
| N6 | C17 | C18 | C20 | 117.8° | 121.4° |
| N6 | C17 | C19 | C20 | 115.6° | 119.3° |
| N6 | C17 | C19 | C21 | 73.8° | 95.6° |
| N6 | C17 | C19 | H33 | 167.3° | 145.6° |
| N6 | C17 | C19 | H34 | 45.2° | 23.1° |
| N6 | C17 | C20 | C22 | 86.9° | 119.3° |
| N6 | C17 | C20 | H35 | 32.6° | 0.0° |
| N6 | C17 | C20 | H36 | 153.7° | 121.5° |
| N6 | C17 | C18 | N7 | 10.3° | 35.1° |
| H32 | N6 | C17 | C18 | 94.5° | 119.9° |
| H32 | N6 | C17 | C19 | 134.1° | 118.7° |
| H32 | N6 | C17 | C20 | 22.0° | 1.5° |
| O4 | C18 | C17 | N7 | 179.9° | 180.0° |
| O4 | C18 | C17 | C19 | 40.6° | 23.5° |
| O4 | C18 | C17 | C20 | 72.5° | 93.7° |
| O4 | C18 | N7 | C23 | 0.2° | 4.2° |
| O4 | C18 | N7 | H41 | 179.8° | 175.7° |
| C18 | C17 | C19 | C20 | 115.1° | 119.3° |
| C18 | C17 | C19 | C21 | 157.0° | 143.0° |
| C18 | C17 | C19 | H33 | 38.0° | 24.2° |
| C18 | C17 | C19 | H34 | 84.1° | 98.4° |
| C18 | C17 | C20 | C22 | 153.0° | 119.3° |
| C18 | C17 | C20 | H35 | 87.6° | 121.4° |
| C18 | C17 | C20 | H36 | 33.5° | 0.1° |
| C17 | C18 | N7 | C23 | 179.7° | 175.7° |
| C17 | C18 | N7 | H41 | 0.3° | 4.4° |
| C18 | C17 | N6 | C12 | 85.5° | 60.2° |
| C17 | C19 | C21 | H33 | 118.9° | 118.7° |
| C17 | C19 | C21 | H34 | 119.0° | 118.7° |
| C17 | C19 | H33 | H34 | 123.1° | 122.6° |
| C19 | C17 | C20 | C22 | 30.9° | 0.0° |
| C19 | C17 | C20 | H35 | 150.3° | 119.3° |
| C19 | C17 | C20 | H36 | 88.5° | 119.3° |
| C17 | C19 | C21 | C22 | 37.7° | 37.9° |
| C17 | C19 | C21 | H37 | 157.1° | 156.2° |
| C17 | C19 | C21 | H38 | 81.6° | 80.4° |
| C19 | C17 | N6 | C12 | 45.9° | 61.3° |
| C19 | C17 | C18 | N7 | 139.3° | 156.6° |
| C20 | C17 | C19 | C21 | 41.8° | 23.6° |
| C20 | C17 | C19 | H33 | 77.1° | 95.1° |
| C20 | C17 | C19 | H34 | 160.7° | 142.3° |
| C17 | C20 | C22 | H35 | 119.4° | 119.3° |
| C17 | C20 | C22 | H36 | 119.4° | 119.3° |
| C17 | C20 | H35 | H36 | 121.6° | 121.5° |
| C17 | C20 | C22 | C21 | 7.8° | 23.6° |
| C17 | C20 | C22 | H39 | 111.6° | 142.3° |
| C17 | C20 | C22 | H40 | 127.2° | 95.0° |
| C20 | C17 | N6 | C12 | 158.0° | 178.4° |
| C20 | C17 | C18 | N7 | 107.6° | 86.2° |
| C21 | C19 | H33 | H34 | 123.1° | 122.6° |
| C19 | C21 | C22 | C20 | 18.2° | 37.9° |
| C19 | C21 | C22 | H37 | 119.4° | 118.3° |
| C19 | C21 | C22 | H38 | 119.4° | 118.3° |
| C19 | C21 | H37 | H38 | 121.9° | 123.4° |
| C19 | C21 | C22 | H39 | 137.6° | 156.6° |
| C19 | C21 | C22 | H40 | 101.3° | 80.8° |
| H33 | C19 | C21 | C22 | 81.2° | 80.8° |
| H33 | C19 | C21 | H37 | 38.2° | 37.5° |
| H33 | C19 | C21 | H38 | 159.5° | 160.9° |
| H34 | C19 | C21 | C22 | 156.7° | 156.6° |
| H34 | C19 | C21 | H37 | 84.0° | 85.1° |
| H34 | C19 | C21 | H38 | 37.3° | 38.3° |
| C22 | C20 | H35 | H36 | 121.6° | 121.3° |
| C20 | C22 | C21 | H39 | 119.4° | 118.7° |
| C20 | C22 | C21 | H40 | 119.4° | 118.7° |
| C20 | C22 | C21 | H37 | 137.5° | 156.2° |
| C20 | C22 | C21 | H38 | 101.2° | 80.4° |
| C20 | C22 | H39 | H40 | 121.8° | 122.7° |
| H35 | C20 | C22 | C21 | 127.2° | 95.7° |
| H35 | C20 | C22 | H39 | 7.8° | 22.9° |
| H35 | C20 | C22 | H40 | 113.4° | 145.6° |
| H36 | C20 | C22 | C21 | 111.7° | 142.9° |
| H36 | C20 | C22 | H39 | 129.0° | 98.4° |
| H36 | C20 | C22 | H40 | 7.7° | 24.3° |
| C22 | C21 | H37 | H38 | 121.9° | 123.4° |
| C21 | C22 | H39 | H40 | 121.8° | 122.6° |
| H37 | C21 | C22 | H39 | 103.1° | 85.1° |
| H37 | C21 | C22 | H40 | 18.1° | 37.5° |
| H38 | C21 | C22 | H39 | 18.2° | 38.3° |
| H38 | C21 | C22 | H40 | 139.4° | 160.9° |
| C33 | C32 | C31 | H49 | 180.0° | 180.0° |
| C32 | C33 | C34 | H50 | 180.0° | 179.9° |
| C33 | C32 | C31 | C24 | 0.6° | 0.1° |
| C32 | C33 | C34 | C35 | 0.5° | 0.0° |
| C33 | C32 | C31 | H48 | 179.4° | 180.0° |
| C32 | C33 | C34 | H51 | 179.5° | 180.0° |
| C31 | C32 | C33 | C34 | 0.2° | 0.0° |
| C32 | C31 | C24 | H48 | 180.0° | 179.9° |
| C32 | C31 | C24 | C35 | 1.2° | 0.0° |
| C32 | C31 | C24 | C23 | 179.6° | 179.7° |
| C31 | C32 | C33 | H50 | 179.8° | 179.9° |
| C33 | C34 | C35 | H51 | 180.0° | 179.9° |
| C33 | C34 | C35 | C24 | 1.1° | 0.1° |
| C34 | C33 | C32 | H49 | 179.8° | 180.0° |
| C33 | C34 | C35 | H52 | 178.9° | 179.8° |
| C31 | C24 | C35 | C34 | 1.5° | 0.0° |
| C31 | C24 | C35 | C23 | 178.3° | 179.7° |
| C31 | C24 | C23 | C25 | 38.3° | 74.2° |
| C31 | C24 | C23 | N7 | 160.1° | 45.8° |
| C31 | C24 | C23 | H42 | 60.7° | 165.8° |
| C24 | C31 | C32 | H49 | 179.4° | 179.9° |
| C31 | C24 | C35 | H52 | 178.5° | 179.7° |
| C34 | C35 | C24 | H52 | 180.0° | 179.7° |
| C34 | C35 | C24 | C23 | 179.8° | 179.7° |
| C35 | C34 | C33 | H50 | 179.5° | 179.9° |
| C27 | C28 | C29 | H45 | 180.0° | 180.0° |
| C28 | C27 | C26 | H44 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.1° | 0.3° |
| C28 | C27 | C26 | C25 | 0.6° | 0.0° |
| C28 | C27 | C26 | H43 | 179.4° | 180.0° |
| C27 | C28 | C29 | H46 | 179.9° | 180.0° |
| C29 | C28 | C27 | C26 | 0.1° | 0.0° |
| C28 | C29 | C30 | H46 | 180.0° | 179.7° |
| C28 | C29 | C30 | C25 | 0.1° | 0.6° |
| C29 | C28 | C27 | H44 | 179.9° | 180.0° |
| C28 | C29 | C30 | H47 | 179.9° | 180.0° |
| C27 | C26 | C25 | H43 | 180.0° | 180.0° |
| C27 | C26 | C25 | C30 | 0.9° | 0.3° |
| C27 | C26 | C25 | C23 | 178.9° | 180.0° |
| C26 | C27 | C28 | H45 | 179.9° | 180.0° |
| C29 | C30 | C25 | C26 | 0.6° | 0.6° |
| C29 | C30 | C25 | H47 | 180.0° | 179.4° |
| C29 | C30 | C25 | C23 | 178.7° | 179.7° |
| C30 | C29 | C28 | H45 | 179.9° | 179.7° |
| C35 | C24 | C23 | C25 | 143.4° | 105.5° |
| C35 | C24 | C23 | N7 | 18.1° | 134.5° |
| C35 | C24 | C23 | H42 | 117.5° | 14.5° |
| C35 | C24 | C31 | H48 | 178.8° | 180.0° |
| C24 | C35 | C34 | H51 | 178.9° | 180.0° |
| C24 | C23 | C25 | C26 | 78.9° | 100.0° |
| C24 | C23 | C25 | C30 | 103.1° | 79.7° |
| C24 | C23 | C25 | N7 | 160.0° | 120.0° |
| C24 | C23 | C25 | H42 | 99.1° | 120.0° |
| C24 | C23 | N7 | H42 | 99.2° | 119.9° |
| C24 | C23 | N7 | H41 | 74.6° | 28.3° |
| C23 | C24 | C31 | H48 | 0.4° | 0.3° |
| C23 | C24 | C35 | H52 | 0.2° | 0.0° |
| C24 | C23 | N7 | C18 | 105.4° | 151.8° |
| C26 | C25 | C30 | C23 | 178.1° | 179.7° |
| C26 | C25 | C23 | N7 | 121.1° | 140.0° |
| C26 | C25 | C23 | H42 | 20.2° | 20.0° |
| C25 | C26 | C27 | H44 | 179.4° | 180.0° |
| C26 | C25 | C30 | H47 | 179.4° | 180.0° |
| C30 | C25 | C23 | N7 | 56.9° | 40.3° |
| C30 | C25 | C23 | H42 | 157.8° | 160.3° |
| C30 | C25 | C26 | H43 | 179.1° | 179.7° |
| C25 | C30 | C29 | H46 | 179.9° | 179.7° |
| C25 | C23 | N7 | H42 | 100.7° | 120.0° |
| C25 | C23 | N7 | H41 | 85.5° | 91.7° |
| C23 | C25 | C26 | H43 | 1.1° | 0.0° |
| C23 | C25 | C30 | H47 | 1.3° | 0.3° |
| C25 | C23 | N7 | C18 | 94.5° | 88.2° |
| C23 | N7 | H41 | C18 | 180.0° | 179.9° |
| H41 | N7 | C23 | H42 | 173.9° | 148.3° |
| H42 | C23 | N7 | C18 | 6.2° | 31.9° |
| H43 | C26 | C27 | H44 | 0.6° | 0.0° |
| H44 | C27 | C28 | H45 | 0.1° | 0.0° |
| H45 | C28 | C29 | H46 | 0.1° | 0.0° |
| H46 | C29 | C30 | H47 | 0.1° | 0.3° |
| H48 | C31 | C32 | H49 | 0.6° | 0.0° |
| H49 | C32 | C33 | H50 | 0.2° | 0.1° |
| H50 | C33 | C34 | H51 | 0.4° | 0.0° |
| H51 | C34 | C35 | H52 | 1.1° | 0.3° |
