PRD_000272
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | O2 | sing | 1.35Å | 1.48Å | |
| O2 | C2 | sing | 1.45Å | 1.47Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.46Å | 1.51Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.64Å | |
| C9 | C11 | sing | 1.53Å | 1.35Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.22Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.48Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| 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 | 1.46Å | 1.57Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.68Å | |
| C15 | C17 | sing | 1.53Å | 1.62Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | O4 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | C19 | sing | 1.53Å | 1.56Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| N3 | C20 | sing | 1.47Å | 1.56Å | |
| N3 | H28 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.58Å | |
| C20 | C22 | sing | 1.53Å | 1.56Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | O5 | doub | 1.21Å | 1.23Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| C24 | N4 | sing | 1.47Å | 1.53Å | |
| C24 | H34 | sing | 1.09Å | 1.10Å | |
| C24 | H35 | sing | 1.09Å | 1.10Å | |
| N4 | C25 | sing | 1.37Å | 1.34Å | |
| N4 | H36 | sing | 0.97Å | 1.00Å | |
| C25 | N5 | sing | 1.33Å | 1.33Å | |
| C25 | N6 | doub | 1.33Å | 1.33Å | |
| N5 | H37 | sing | 0.97Å | 1.00Å | |
| N5 | H38 | sing | 0.97Å | 1.00Å | |
| N6 | H39 | sing | 0.97Å | 1.00Å | |
| N6 | H40 | sing | 0.97Å | 1.00Å | |
| N7 | C26 | sing | 1.47Å | 1.48Å | |
| N7 | H41 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.52Å | |
| C26 | C28 | sing | 1.53Å | 1.55Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | O6 | doub | 1.21Å | 1.23Å | |
| C27 | O8 | sing | 1.34Å | 28.57Å | |
| C28 | C29 | sing | 1.51Å | 1.52Å | |
| C28 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H44 | sing | 1.09Å | 1.10Å | |
| C29 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C32 | sing | 1.38Å | 1.37Å | Aromatic |
| C30 | H45 | sing | 1.08Å | 1.08Å | |
| C31 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | H46 | sing | 1.08Å | 1.08Å | |
| C32 | C34 | doub | 1.39Å | 1.37Å | Aromatic |
| C32 | H47 | sing | 1.08Å | 1.08Å | |
| C33 | C34 | sing | 1.39Å | 1.38Å | Aromatic |
| C33 | H48 | sing | 1.08Å | 1.08Å | |
| C34 | O7 | sing | 1.36Å | 1.37Å | |
| O7 | H49 | sing | 0.97Å | 0.95Å | |
| O8 | H50 | sing | 0.97Å | 0.00Å | |
| C1 | N1 | sing | 1.35Å | 1.39Å | |
| C10 | N2 | sing | 1.35Å | 1.36Å | |
| C16 | N3 | sing | 1.35Å | 1.39Å | |
| C21 | N7 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 116.7° | 120.0° |
| O1 | C1 | N1 | 131.4° | 120.0° |
| C1 | O2 | C2 | 134.1° | 117.0° |
| O2 | C1 | N1 | 110.9° | 120.0° |
| O2 | C2 | C3 | 141.4° | 109.5° |
| O2 | C2 | H1 | 101.0° | 109.4° |
| O2 | C2 | H2 | 101.0° | 109.5° |
| C3 | C2 | H1 | 101.0° | 109.4° |
| C3 | C2 | H2 | 101.0° | 109.5° |
| C2 | C3 | C4 | 113.7° | 120.0° |
| C2 | C3 | C8 | 126.1° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| C4 | C3 | C8 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C3 | C4 | H3 | 119.8° | 120.0° |
| C3 | C8 | C7 | 119.3° | 120.0° |
| C3 | C8 | H7 | 120.4° | 120.0° |
| C5 | C4 | H3 | 119.8° | 120.0° |
| C4 | C5 | C6 | 119.6° | 120.0° |
| C4 | C5 | H4 | 120.2° | 120.0° |
| C6 | C5 | H4 | 120.2° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C5 | C6 | H5 | 119.9° | 120.0° |
| C7 | C6 | H5 | 119.9° | 120.0° |
| C6 | C7 | C8 | 120.4° | 120.0° |
| C6 | C7 | H6 | 119.8° | 120.0° |
| C8 | C7 | H6 | 119.8° | 120.0° |
| C7 | C8 | H7 | 120.4° | 120.0° |
| C9 | N1 | H8 | 112.6° | 120.0° |
| N1 | C9 | C10 | 116.0° | 109.5° |
| N1 | C9 | C11 | 110.7° | 109.5° |
| N1 | C9 | H9 | 102.3° | 109.5° |
| C9 | N1 | C1 | 134.7° | 120.0° |
| H8 | N1 | C1 | 112.7° | 120.0° |
| C10 | C9 | C11 | 119.7° | 109.5° |
| C10 | C9 | H9 | 101.3° | 109.4° |
| C9 | C10 | O3 | 116.4° | 119.9° |
| C9 | C10 | N2 | 122.5° | 120.1° |
| C11 | C9 | H9 | 103.9° | 109.5° |
| C9 | C11 | C12 | 132.1° | 109.4° |
| C9 | C11 | H10 | 103.5° | 109.4° |
| C9 | C11 | H11 | 103.5° | 109.5° |
| O3 | C10 | N2 | 120.6° | 120.0° |
| C12 | C11 | H10 | 103.6° | 109.5° |
| C12 | C11 | H11 | 103.6° | 109.5° |
| C11 | C12 | C13 | 107.4° | 109.5° |
| C11 | C12 | C14 | 101.7° | 109.4° |
| C11 | C12 | H12 | 111.7° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.6° |
| C13 | C12 | C14 | 111.8° | 109.5° |
| C13 | C12 | H12 | 112.1° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H14 | 109.5° | 109.5° |
| C12 | C13 | H15 | 109.5° | 109.5° |
| C14 | C12 | H12 | 111.6° | 109.5° |
| C12 | C14 | H16 | 109.5° | 109.5° |
| C12 | C14 | H17 | 109.5° | 109.5° |
| C12 | C14 | H18 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H13 | C13 | H15 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.4° |
| H16 | C14 | H17 | 109.4° | 109.5° |
| H16 | C14 | H18 | 109.5° | 109.4° |
| H17 | C14 | H18 | 109.5° | 109.4° |
| C15 | N2 | H19 | 114.0° | 120.0° |
| N2 | C15 | C16 | 126.8° | 109.5° |
| N2 | C15 | C17 | 103.9° | 109.5° |
| N2 | C15 | H20 | 102.4° | 109.5° |
| C15 | N2 | C10 | 131.9° | 120.0° |
| H19 | N2 | C10 | 114.1° | 119.9° |
| C16 | C15 | C17 | 116.4° | 109.5° |
| C16 | C15 | H20 | 101.6° | 109.4° |
| C15 | C16 | O4 | 118.1° | 120.0° |
| C15 | C16 | N3 | 122.0° | 120.0° |
| C17 | C15 | H20 | 102.0° | 109.5° |
| C15 | C17 | C18 | 115.7° | 109.5° |
| C15 | C17 | C19 | 108.7° | 109.5° |
| C15 | C17 | H21 | 107.5° | 109.5° |
| O4 | C16 | N3 | 119.8° | 120.0° |
| C18 | C17 | C19 | 108.0° | 109.5° |
| C18 | C17 | H21 | 108.4° | 109.5° |
| C17 | C18 | H22 | 109.5° | 109.5° |
| C17 | C18 | H23 | 109.5° | 109.5° |
| C17 | C18 | H24 | 109.4° | 109.4° |
| C19 | C17 | H21 | 108.3° | 109.4° |
| C17 | C19 | H25 | 109.5° | 109.5° |
| C17 | C19 | H26 | 109.5° | 109.5° |
| C17 | C19 | H27 | 109.4° | 109.5° |
| H22 | C18 | H23 | 109.5° | 109.5° |
| H22 | C18 | H24 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.5° | 109.5° |
| H25 | C19 | H26 | 109.5° | 109.5° |
| H25 | C19 | H27 | 109.5° | 109.5° |
| H26 | C19 | H27 | 109.5° | 109.4° |
| C20 | N3 | H28 | 116.3° | 120.1° |
| N3 | C20 | C21 | 123.4° | 109.4° |
| N3 | C20 | C22 | 111.8° | 109.5° |
| N3 | C20 | H29 | 107.4° | 109.5° |
| C20 | N3 | C16 | 127.4° | 119.9° |
| H28 | N3 | C16 | 116.3° | 120.0° |
| C21 | C20 | C22 | 98.4° | 109.5° |
| C21 | C20 | H29 | 107.3° | 109.4° |
| C20 | C21 | O5 | 117.9° | 120.0° |
| C20 | C21 | N7 | 122.6° | 120.0° |
| C22 | C20 | H29 | 107.5° | 109.5° |
| C20 | C22 | C23 | 129.8° | 109.4° |
| C20 | C22 | H30 | 104.2° | 109.5° |
| C20 | C22 | H31 | 104.2° | 109.5° |
| O5 | C21 | N7 | 119.5° | 120.0° |
| C23 | C22 | H30 | 104.2° | 109.5° |
| C23 | C22 | H31 | 104.2° | 109.5° |
| C22 | C23 | C24 | 121.2° | 109.4° |
| C22 | C23 | H32 | 106.5° | 109.5° |
| C22 | C23 | H33 | 106.4° | 109.5° |
| H30 | C22 | H31 | 109.5° | 109.5° |
| C24 | C23 | H32 | 106.4° | 109.5° |
| C24 | C23 | H33 | 106.5° | 109.5° |
| C23 | C24 | N4 | 163.0° | 109.5° |
| C23 | C24 | H34 | 94.9° | 109.5° |
| C23 | C24 | H35 | 94.9° | 109.5° |
| H32 | C23 | H33 | 109.5° | 109.5° |
| N4 | C24 | H34 | 94.9° | 109.4° |
| N4 | C24 | H35 | 94.9° | 109.5° |
| C24 | N4 | C25 | 166.0° | 120.0° |
| C24 | N4 | H36 | 97.0° | 120.0° |
| H34 | C24 | H35 | 109.5° | 109.5° |
| C25 | N4 | H36 | 97.0° | 120.0° |
| N4 | C25 | N5 | 123.1° | 120.0° |
| N4 | C25 | N6 | 118.1° | 120.0° |
| N5 | C25 | N6 | 118.8° | 120.0° |
| C25 | N5 | H37 | 120.0° | 120.0° |
| C25 | N5 | H38 | 120.0° | 120.0° |
| C25 | N6 | H39 | 120.0° | 120.0° |
| C25 | N6 | H40 | 120.0° | 120.0° |
| H37 | N5 | H38 | 120.0° | 120.0° |
| H39 | N6 | H40 | 120.0° | 119.9° |
| C26 | N7 | H41 | 119.4° | 120.0° |
| N7 | C26 | C27 | 109.3° | 109.4° |
| N7 | C26 | C28 | 114.9° | 109.4° |
| N7 | C26 | H42 | 108.3° | 109.5° |
| C26 | N7 | C21 | 121.2° | 120.0° |
| H41 | N7 | C21 | 119.4° | 120.0° |
| C27 | C26 | C28 | 109.0° | 109.5° |
| C27 | C26 | H42 | 107.8° | 109.5° |
| C26 | C27 | O6 | 120.6° | 120.1° |
| C26 | C27 | O8 | 84.4° | 120.0° |
| C28 | C26 | H42 | 107.4° | 109.5° |
| C26 | C28 | C29 | 120.0° | 109.5° |
| C26 | C28 | H43 | 106.8° | 109.4° |
| C26 | C28 | H44 | 106.8° | 109.4° |
| O6 | C27 | O8 | 70.7° | 120.0° |
| C27 | O8 | H50 | 90.0° | 117.0° |
| C29 | C28 | H43 | 106.7° | 109.5° |
| C29 | C28 | H44 | 106.8° | 109.5° |
| C28 | C29 | C30 | 119.0° | 120.0° |
| C28 | C29 | C31 | 123.2° | 120.0° |
| H43 | C28 | H44 | 109.5° | 109.5° |
| C30 | C29 | C31 | 117.8° | 120.1° |
| C29 | C30 | C32 | 122.0° | 120.1° |
| C29 | C30 | H45 | 119.0° | 119.9° |
| C29 | C31 | C33 | 120.6° | 120.0° |
| C29 | C31 | H46 | 119.7° | 119.9° |
| C32 | C30 | H45 | 119.0° | 120.0° |
| C30 | C32 | C34 | 119.7° | 119.9° |
| C30 | C32 | H47 | 120.1° | 120.0° |
| C33 | C31 | H46 | 119.7° | 120.0° |
| C31 | C33 | C34 | 119.4° | 120.0° |
| C31 | C33 | H48 | 120.3° | 120.0° |
| C34 | C32 | H47 | 120.2° | 120.0° |
| C32 | C34 | C33 | 120.4° | 119.9° |
| C32 | C34 | O7 | 118.8° | 120.1° |
| C34 | C33 | H48 | 120.3° | 120.0° |
| C33 | C34 | O7 | 120.7° | 120.0° |
| C34 | O7 | H49 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 169.9° | 179.8° |
| O1 | C1 | O2 | C2 | 64.3° | 0.1° |
| O1 | C1 | N1 | C9 | 100.3° | 0.0° |
| O1 | C1 | N1 | H8 | 79.7° | 179.9° |
| C1 | O2 | C2 | C3 | 134.2° | 180.0° |
| C1 | O2 | C2 | H1 | 102.1° | 60.1° |
| C1 | O2 | C2 | H2 | 10.5° | 59.9° |
| O2 | C1 | N1 | C9 | 91.7° | 179.8° |
| O2 | C1 | N1 | H8 | 88.3° | 0.3° |
| O2 | C2 | C3 | H1 | 123.7° | 119.9° |
| O2 | C2 | C3 | H2 | 123.7° | 120.1° |
| O2 | C2 | H1 | H2 | 105.9° | 120.0° |
| O2 | C2 | C3 | C4 | 118.5° | 89.9° |
| O2 | C2 | C3 | C8 | 62.5° | 90.3° |
| C2 | O2 | C1 | N1 | 125.8° | 179.7° |
| C3 | C2 | H1 | H2 | 106.0° | 120.0° |
| C2 | C3 | C4 | C8 | 179.0° | 179.8° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 0.0° | 0.1° |
| C2 | C3 | C8 | C7 | 179.9° | 179.7° |
| C2 | C3 | C8 | H7 | 0.1° | 0.0° |
| H1 | C2 | C3 | C4 | 5.2° | 30.0° |
| H1 | C2 | C3 | C8 | 173.8° | 149.8° |
| H2 | C2 | C3 | C4 | 117.8° | 150.0° |
| H2 | C2 | C3 | C8 | 61.2° | 29.8° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | H4 | 179.4° | 180.0° |
| C4 | C3 | C8 | C7 | 1.0° | 0.5° |
| C4 | C3 | C8 | H7 | 179.0° | 179.8° |
| C8 | C3 | C4 | C5 | 1.0° | 0.2° |
| C8 | C3 | C4 | H3 | 179.0° | 179.7° |
| C3 | C8 | C7 | C6 | 0.7° | 0.5° |
| C3 | C8 | C7 | H7 | 180.0° | 179.8° |
| C3 | C8 | C7 | H6 | 179.3° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C4 | C5 | C6 | H5 | 179.6° | 179.9° |
| H3 | C4 | C5 | C6 | 179.3° | 180.0° |
| H3 | C4 | C5 | H4 | 0.7° | 0.1° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.2° |
| C5 | C6 | C7 | H6 | 179.6° | 180.0° |
| H4 | C5 | C6 | C7 | 179.6° | 180.0° |
| H4 | C5 | C6 | H5 | 0.4° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.8° |
| C6 | C7 | C8 | H7 | 179.2° | 179.8° |
| H5 | C6 | C7 | C8 | 179.6° | 179.8° |
| H5 | C6 | C7 | H6 | 0.4° | 0.0° |
| H6 | C7 | C8 | H7 | 0.8° | 0.1° |
| C9 | N1 | H8 | C1 | 180.0° | 179.9° |
| N1 | C9 | C10 | C11 | 136.9° | 120.1° |
| N1 | C9 | C10 | H9 | 109.8° | 120.0° |
| N1 | C9 | C11 | H9 | 109.1° | 120.0° |
| N1 | C9 | C10 | O3 | 39.7° | 0.1° |
| N1 | C9 | C11 | C12 | 20.6° | 65.0° |
| N1 | C9 | C11 | H10 | 143.5° | 55.0° |
| N1 | C9 | C11 | H11 | 102.3° | 175.1° |
| N1 | C9 | C10 | N2 | 149.1° | 180.0° |
| H8 | N1 | C9 | C10 | 72.1° | 25.1° |
| H8 | N1 | C9 | C11 | 68.5° | 94.9° |
| H8 | N1 | C9 | H9 | 178.7° | 145.1° |
| C10 | C9 | C11 | H9 | 111.9° | 119.9° |
| C9 | C10 | O3 | N2 | 171.5° | 179.9° |
| C10 | C9 | C11 | C12 | 118.4° | 175.0° |
| C10 | C9 | C11 | H10 | 4.5° | 65.1° |
| C10 | C9 | C11 | H11 | 118.8° | 55.0° |
| C9 | C10 | N2 | C15 | 176.0° | 180.0° |
| C9 | C10 | N2 | H19 | 4.0° | 0.1° |
| C10 | C9 | N1 | C1 | 107.9° | 155.0° |
| C11 | C9 | C10 | O3 | 176.6° | 120.0° |
| C9 | C11 | C12 | H10 | 122.9° | 119.9° |
| C9 | C11 | C12 | H11 | 122.9° | 120.0° |
| C9 | C11 | H10 | H11 | 109.9° | 120.0° |
| C9 | C11 | C12 | C13 | 87.6° | 175.0° |
| C9 | C11 | C12 | C14 | 154.9° | 65.0° |
| C9 | C11 | C12 | H12 | 35.7° | 55.0° |
| C11 | C9 | N1 | C1 | 111.5° | 85.0° |
| C11 | C9 | C10 | N2 | 12.2° | 59.9° |
| H9 | C9 | C10 | O3 | 70.2° | 120.1° |
| H9 | C9 | C11 | C12 | 129.7° | 55.0° |
| H9 | C9 | C11 | H10 | 107.4° | 175.0° |
| H9 | C9 | C11 | H11 | 6.9° | 64.9° |
| H9 | C9 | N1 | C1 | 1.3° | 35.0° |
| H9 | C9 | C10 | N2 | 101.1° | 60.0° |
| O3 | C10 | N2 | C15 | 5.1° | 0.1° |
| O3 | C10 | N2 | H19 | 174.9° | 180.0° |
| C12 | C11 | H10 | H11 | 110.0° | 120.0° |
| C11 | C12 | C13 | C14 | 110.7° | 120.0° |
| C11 | C12 | C13 | H12 | 123.1° | 120.0° |
| C11 | C12 | C14 | H12 | 119.2° | 120.0° |
| C11 | C12 | C13 | H13 | 180.0° | 60.0° |
| C11 | C12 | C13 | H14 | 60.0° | 180.0° |
| C11 | C12 | C13 | H15 | 60.0° | 60.0° |
| C11 | C12 | C14 | H16 | 180.0° | 60.0° |
| C11 | C12 | C14 | H17 | 60.0° | 180.0° |
| C11 | C12 | C14 | H18 | 60.0° | 60.0° |
| H10 | C11 | C12 | C13 | 35.3° | 55.0° |
| H10 | C11 | C12 | C14 | 82.3° | 175.0° |
| H10 | C11 | C12 | H12 | 158.6° | 65.0° |
| H11 | C11 | C12 | C13 | 149.5° | 65.0° |
| H11 | C11 | C12 | C14 | 32.0° | 55.0° |
| H11 | C11 | C12 | H12 | 87.1° | 174.9° |
| C13 | C12 | C14 | H12 | 126.5° | 120.0° |
| C12 | C13 | H13 | H14 | 120.0° | 120.0° |
| C12 | C13 | H13 | H15 | 120.0° | 120.0° |
| C12 | C13 | H14 | H15 | 120.0° | 120.0° |
| C13 | C12 | C14 | H16 | 65.7° | 180.0° |
| C13 | C12 | C14 | H17 | 54.3° | 60.0° |
| C13 | C12 | C14 | H18 | 174.3° | 60.0° |
| C14 | C12 | C13 | H13 | 69.3° | 60.0° |
| C14 | C12 | C13 | H14 | 170.7° | 60.0° |
| C14 | C12 | C13 | H15 | 50.7° | 180.0° |
| C12 | C14 | H16 | H17 | 120.0° | 120.0° |
| C12 | C14 | H16 | H18 | 120.0° | 120.0° |
| C12 | C14 | H17 | H18 | 120.0° | 120.0° |
| H12 | C12 | C13 | H13 | 56.9° | 179.9° |
| H12 | C12 | C13 | H14 | 63.1° | 59.9° |
| H12 | C12 | C13 | H15 | 176.9° | 60.0° |
| H12 | C12 | C14 | H16 | 60.8° | 60.0° |
| H12 | C12 | C14 | H17 | 179.2° | 60.0° |
| H12 | C12 | C14 | H18 | 59.2° | 180.0° |
| H13 | C13 | H14 | H15 | 120.0° | 120.0° |
| H16 | C14 | H17 | H18 | 120.0° | 119.9° |
| C15 | N2 | H19 | C10 | 180.0° | 179.9° |
| N2 | C15 | C16 | C17 | 135.0° | 120.1° |
| N2 | C15 | C16 | H20 | 115.2° | 119.9° |
| N2 | C15 | C17 | H20 | 106.2° | 120.0° |
| N2 | C15 | C16 | O4 | 13.5° | 19.5° |
| N2 | C15 | C17 | C18 | 132.3° | 64.2° |
| N2 | C15 | C17 | C19 | 10.6° | 55.8° |
| N2 | C15 | C17 | H21 | 106.4° | 175.8° |
| N2 | C15 | C16 | N3 | 164.1° | 160.5° |
| H19 | N2 | C15 | C16 | 145.5° | 25.1° |
| H19 | N2 | C15 | C17 | 6.3° | 95.0° |
| H19 | N2 | C15 | H20 | 99.6° | 145.0° |
| C16 | C15 | C17 | H20 | 109.5° | 119.9° |
| C15 | C16 | O4 | N3 | 177.7° | 179.9° |
| C16 | C15 | C17 | C18 | 83.4° | 175.8° |
| C16 | C15 | C17 | C19 | 154.9° | 64.2° |
| C16 | C15 | C17 | H21 | 37.9° | 55.8° |
| C15 | C16 | N3 | C20 | 173.8° | 175.7° |
| C15 | C16 | N3 | H28 | 6.3° | 4.3° |
| C16 | C15 | N2 | C10 | 34.5° | 155.0° |
| C17 | C15 | C16 | O4 | 121.5° | 100.5° |
| C15 | C17 | C18 | C19 | 122.0° | 120.0° |
| C15 | C17 | C18 | H21 | 120.8° | 120.1° |
| C15 | C17 | C19 | H21 | 116.5° | 120.0° |
| C15 | C17 | C18 | H22 | 180.0° | 65.9° |
| C15 | C17 | C18 | H23 | 60.0° | 174.1° |
| C15 | C17 | C18 | H24 | 60.0° | 54.1° |
| C15 | C17 | C19 | H25 | 180.0° | 60.0° |
| C15 | C17 | C19 | H26 | 60.0° | 180.0° |
| C15 | C17 | C19 | H27 | 60.0° | 60.0° |
| C17 | C15 | N2 | C10 | 173.7° | 85.0° |
| C17 | C15 | C16 | N3 | 60.9° | 79.4° |
| H20 | C15 | C16 | O4 | 128.7° | 139.5° |
| H20 | C15 | C17 | C18 | 26.1° | 55.8° |
| H20 | C15 | C17 | C19 | 95.6° | 175.8° |
| H20 | C15 | C17 | H21 | 147.4° | 64.2° |
| H20 | C15 | N2 | C10 | 80.4° | 35.1° |
| H20 | C15 | C16 | N3 | 48.9° | 40.6° |
| O4 | C16 | N3 | C20 | 3.8° | 4.4° |
| O4 | C16 | N3 | H28 | 176.2° | 175.6° |
| C18 | C17 | C19 | H21 | 117.2° | 120.0° |
| C17 | C18 | H22 | H23 | 120.0° | 120.0° |
| C17 | C18 | H22 | H24 | 120.0° | 119.9° |
| C17 | C18 | H23 | H24 | 120.0° | 120.0° |
| C18 | C17 | C19 | H25 | 53.8° | 180.0° |
| C18 | C17 | C19 | H26 | 66.3° | 60.0° |
| C18 | C17 | C19 | H27 | 173.8° | 60.0° |
| C19 | C17 | C18 | H22 | 58.0° | 54.1° |
| C19 | C17 | C18 | H23 | 178.0° | 65.9° |
| C19 | C17 | C18 | H24 | 62.1° | 174.1° |
| C17 | C19 | H25 | H26 | 120.0° | 120.0° |
| C17 | C19 | H25 | H27 | 120.0° | 120.0° |
| C17 | C19 | H26 | H27 | 120.0° | 120.0° |
| H21 | C17 | C18 | H22 | 59.2° | 174.0° |
| H21 | C17 | C18 | H23 | 60.8° | 54.0° |
| H21 | C17 | C18 | H24 | 179.2° | 66.0° |
| H21 | C17 | C19 | H25 | 63.5° | 60.0° |
| H21 | C17 | C19 | H26 | 176.5° | 60.0° |
| H21 | C17 | C19 | H27 | 56.5° | 180.0° |
| H22 | C18 | H23 | H24 | 120.0° | 120.0° |
| H25 | C19 | H26 | H27 | 120.0° | 120.0° |
| C20 | N3 | H28 | C16 | 180.0° | 180.0° |
| N3 | C20 | C21 | C22 | 123.2° | 120.0° |
| N3 | C20 | C21 | H29 | 125.5° | 120.0° |
| N3 | C20 | C22 | H29 | 117.7° | 120.1° |
| N3 | C20 | C21 | O5 | 121.9° | 0.0° |
| N3 | C20 | C22 | C23 | 177.6° | 65.0° |
| N3 | C20 | C22 | H30 | 55.0° | 55.0° |
| N3 | C20 | C22 | H31 | 59.8° | 174.9° |
| N3 | C20 | C21 | N7 | 57.0° | 180.0° |
| H28 | N3 | C20 | C21 | 26.7° | 25.0° |
| H28 | N3 | C20 | C22 | 90.2° | 95.0° |
| H28 | N3 | C20 | H29 | 152.1° | 144.9° |
| C21 | C20 | C22 | H29 | 111.2° | 119.9° |
| C20 | C21 | O5 | N7 | 178.9° | 180.0° |
| C21 | C20 | C22 | C23 | 51.2° | 175.0° |
| C21 | C20 | C22 | H30 | 173.9° | 65.0° |
| C21 | C20 | C22 | H31 | 71.4° | 55.0° |
| C20 | C21 | N7 | C26 | 176.5° | 180.0° |
| C20 | C21 | N7 | H41 | 3.4° | 0.0° |
| C21 | C20 | N3 | C16 | 153.3° | 155.0° |
| C22 | C20 | C21 | O5 | 1.3° | 120.0° |
| C20 | C22 | C23 | H30 | 122.6° | 120.0° |
| C20 | C22 | C23 | H31 | 122.6° | 120.0° |
| C20 | C22 | H30 | H31 | 110.9° | 120.0° |
| C20 | C22 | C23 | C24 | 113.1° | 180.0° |
| C20 | C22 | C23 | H32 | 8.5° | 60.0° |
| C20 | C22 | C23 | H33 | 125.3° | 60.0° |
| C22 | C20 | N3 | C16 | 89.9° | 85.0° |
| C22 | C20 | C21 | N7 | 179.9° | 60.0° |
| H29 | C20 | C21 | O5 | 112.6° | 120.0° |
| H29 | C20 | C22 | C23 | 60.0° | 55.0° |
| H29 | C20 | C22 | H30 | 62.7° | 175.1° |
| H29 | C20 | C22 | H31 | 177.4° | 65.0° |
| H29 | C20 | N3 | C16 | 27.8° | 35.1° |
| H29 | C20 | C21 | N7 | 68.5° | 60.0° |
| O5 | C21 | N7 | C26 | 4.6° | 0.0° |
| O5 | C21 | N7 | H41 | 175.4° | 180.0° |
| C23 | C22 | H30 | H31 | 111.0° | 120.1° |
| C22 | C23 | C24 | H32 | 121.7° | 120.0° |
| C22 | C23 | C24 | H33 | 121.6° | 120.0° |
| C22 | C23 | H32 | H33 | 114.7° | 120.1° |
| C22 | C23 | C24 | N4 | 178.7° | 180.0° |
| C22 | C23 | C24 | H34 | 53.8° | 60.0° |
| C22 | C23 | C24 | H35 | 56.3° | 60.0° |
| H30 | C22 | C23 | C24 | 124.2° | 60.0° |
| H30 | C22 | C23 | H32 | 114.1° | NaN° |
| H30 | C22 | C23 | H33 | 2.6° | 60.0° |
| H31 | C22 | C23 | C24 | 9.5° | 60.0° |
| H31 | C22 | C23 | H32 | 131.1° | 60.0° |
| H31 | C22 | C23 | H33 | 112.1° | 180.0° |
| C24 | C23 | H32 | H33 | 114.7° | 120.0° |
| C23 | C24 | N4 | H34 | 125.0° | 120.0° |
| C23 | C24 | N4 | H35 | 125.0° | 120.0° |
| C23 | C24 | H34 | H35 | 97.0° | 120.0° |
| C23 | C24 | N4 | C25 | 164.3° | 180.0° |
| C23 | C24 | N4 | H36 | 15.7° | 0.1° |
| H32 | C23 | C24 | N4 | 59.6° | 60.0° |
| H32 | C23 | C24 | H34 | 175.4° | 179.9° |
| H32 | C23 | C24 | H35 | 65.4° | 60.0° |
| H33 | C23 | C24 | N4 | 57.1° | 59.9° |
| H33 | C23 | C24 | H34 | 67.8° | 60.0° |
| H33 | C23 | C24 | H35 | 177.9° | 180.0° |
| N4 | C24 | H34 | H35 | 97.0° | 120.0° |
| C24 | N4 | C25 | H36 | 180.0° | 179.9° |
| C24 | N4 | C25 | N5 | 42.6° | 0.0° |
| C24 | N4 | C25 | N6 | 137.5° | 179.9° |
| H34 | C24 | N4 | C25 | 39.4° | 60.0° |
| H34 | C24 | N4 | H36 | 140.7° | 120.1° |
| H35 | C24 | N4 | C25 | 70.7° | 60.0° |
| H35 | C24 | N4 | H36 | 109.3° | 120.0° |
| N4 | C25 | N5 | N6 | 179.9° | 180.0° |
| N4 | C25 | N5 | H37 | 179.9° | 0.0° |
| N4 | C25 | N5 | H38 | 0.1° | 179.9° |
| N4 | C25 | N6 | H39 | 179.9° | 0.0° |
| N4 | C25 | N6 | H40 | 0.1° | 180.0° |
| H36 | N4 | C25 | N5 | 137.3° | 179.9° |
| H36 | N4 | C25 | N6 | 42.6° | 0.0° |
| C25 | N5 | H37 | H38 | 180.0° | 179.9° |
| N5 | C25 | N6 | H39 | 0.0° | 179.9° |
| N5 | C25 | N6 | H40 | 180.0° | 0.0° |
| N6 | C25 | N5 | H37 | 0.0° | 180.0° |
| N6 | C25 | N5 | H38 | 180.0° | 0.1° |
| C25 | N6 | H39 | H40 | 180.0° | 180.0° |
| C26 | N7 | H41 | C21 | 180.0° | 180.0° |
| N7 | C26 | C27 | C28 | 126.3° | 119.9° |
| N7 | C26 | C27 | H42 | 117.4° | 120.0° |
| N7 | C26 | C28 | H42 | 120.5° | 120.0° |
| N7 | C26 | C27 | O6 | 102.8° | 0.1° |
| N7 | C26 | C27 | O8 | 39.1° | 180.0° |
| N7 | C26 | C28 | C29 | 19.9° | 65.0° |
| N7 | C26 | C28 | H43 | 141.4° | 55.0° |
| N7 | C26 | C28 | H44 | 101.6° | 175.0° |
| H41 | N7 | C26 | C27 | 64.1° | 94.9° |
| H41 | N7 | C26 | C28 | 58.7° | 25.0° |
| H41 | N7 | C26 | H42 | 178.7° | 145.0° |
| C27 | C26 | C28 | H42 | 116.5° | 120.1° |
| C26 | C27 | O6 | O8 | 70.9° | 180.0° |
| C27 | C26 | C28 | C29 | 103.1° | 175.0° |
| C27 | C26 | C28 | H43 | 18.4° | 64.9° |
| C27 | C26 | C28 | H44 | 135.4° | 55.0° |
| C26 | C27 | O8 | H50 | 90.0° | 180.0° |
| C27 | C26 | N7 | C21 | 115.9° | 85.0° |
| C28 | C26 | C27 | O6 | 23.5° | 120.0° |
| C28 | C26 | C27 | O8 | 87.2° | 60.1° |
| C26 | C28 | C29 | H43 | 121.5° | 120.0° |
| C26 | C28 | C29 | H44 | 121.5° | 120.0° |
| C26 | C28 | H43 | H44 | 115.2° | 119.9° |
| C26 | C28 | C29 | C30 | 175.2° | 90.0° |
| C26 | C28 | C29 | C31 | 4.1° | 90.2° |
| C28 | C26 | N7 | C21 | 121.3° | 155.0° |
| H42 | C26 | C27 | O6 | 139.7° | 120.0° |
| H42 | C26 | C27 | O8 | 156.6° | 60.0° |
| H42 | C26 | C28 | C29 | 140.4° | 55.0° |
| H42 | C26 | C28 | H43 | 98.1° | 175.0° |
| H42 | C26 | C28 | H44 | 18.9° | 65.0° |
| H42 | C26 | N7 | C21 | 1.3° | 35.0° |
| O6 | C27 | O8 | H50 | 90.0° | 0.0° |
| C29 | C28 | H43 | H44 | 115.2° | 120.0° |
| C28 | C29 | C30 | C31 | 179.3° | 179.8° |
| C28 | C29 | C30 | C32 | 178.9° | 180.0° |
| C28 | C29 | C30 | H45 | 1.1° | 0.1° |
| C28 | C29 | C31 | C33 | 179.2° | 180.0° |
| C28 | C29 | C31 | H46 | 0.8° | 0.1° |
| H43 | C28 | C29 | C30 | 63.3° | 30.0° |
| H43 | C28 | C29 | C31 | 117.4° | 149.8° |
| H44 | C28 | C29 | C30 | 53.7° | 150.1° |
| H44 | C28 | C29 | C31 | 125.6° | 29.8° |
| C29 | C30 | C32 | H45 | 180.0° | 179.9° |
| C30 | C29 | C31 | C33 | 0.1° | 0.1° |
| C30 | C29 | C31 | H46 | 179.9° | 179.8° |
| C29 | C30 | C32 | C34 | 0.4° | 0.1° |
| C29 | C30 | C32 | H47 | 179.6° | 180.0° |
| C31 | C29 | C30 | C32 | 0.4° | 0.1° |
| C31 | C29 | C30 | H45 | 179.6° | 179.8° |
| C29 | C31 | C33 | H46 | 180.0° | 179.9° |
| C29 | C31 | C33 | C34 | 0.2° | 0.1° |
| C29 | C31 | C33 | H48 | 179.9° | 179.9° |
| C30 | C32 | C34 | H47 | 180.0° | 179.9° |
| C30 | C32 | C34 | C33 | 0.2° | 0.4° |
| C30 | C32 | C34 | O7 | 179.7° | 180.0° |
| H45 | C30 | C32 | C34 | 179.6° | 179.9° |
| H45 | C30 | C32 | H47 | 0.4° | 0.1° |
| C31 | C33 | C34 | C32 | 0.1° | 0.4° |
| C31 | C33 | C34 | H48 | 180.0° | 180.0° |
| C31 | C33 | C34 | O7 | 180.0° | 180.0° |
| H46 | C31 | C33 | C34 | 179.9° | 180.0° |
| H46 | C31 | C33 | H48 | 0.1° | 0.0° |
| C32 | C34 | C33 | O7 | 179.8° | 179.7° |
| C32 | C34 | C33 | H48 | 179.9° | 179.6° |
| C32 | C34 | O7 | H49 | 180.0° | 89.9° |
| H47 | C32 | C34 | C33 | 179.8° | 179.7° |
| H47 | C32 | C34 | O7 | 0.3° | 0.1° |
| C33 | C34 | O7 | H49 | 0.2° | 89.8° |
| H48 | C33 | C34 | O7 | 0.1° | 0.0° |
