1QT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C20 | sing | 1.51Å | 1.50Å | |
| C20 | C5 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C5 | N1 | sing | 1.48Å | 1.48Å | |
| C5 | C21 | sing | 1.53Å | 1.56Å | |
| N1 | C6 | sing | 1.36Å | 1.34Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| O2 | C21 | sing | 1.43Å | 1.43Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | O1 | doub | 1.21Å | 1.22Å | |
| C22 | N2 | sing | 1.47Å | 1.50Å | |
| N2 | C23 | sing | 1.47Å | 1.51Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C31 | C29 | sing | 1.51Å | 1.49Å | |
| C30 | C29 | doub | 1.38Å | 1.37Å | Aromatic |
| C30 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | C25 | sing | 1.51Å | 1.53Å | |
| C23 | C24 | sing | 1.53Å | 1.58Å | |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C1 | sing | 1.53Å | 1.55Å | |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | O3 | sing | 1.36Å | 1.33Å | |
| C1 | O3 | sing | 1.42Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | C4 | sing | 1.53Å | 1.56Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C4 | C3 | sing | 1.54Å | 1.57Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C27 | H9 | sing | 1.08Å | 1.08Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| C31 | H11 | sing | 1.09Å | 1.10Å | |
| C31 | H12 | sing | 1.09Å | 1.10Å | |
| C32 | H13 | sing | 1.09Å | 1.10Å | |
| C32 | H14 | sing | 1.09Å | 1.10Å | |
| C32 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 1.01Å | 1.00Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| O2 | H23 | sing | 0.97Å | 0.95Å | |
| C5 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.08Å | 1.08Å | |
| C17 | H28 | sing | 1.08Å | 1.08Å | |
| C16 | H29 | sing | 1.08Å | 1.08Å | |
| C15 | H30 | sing | 1.08Å | 1.08Å | |
| C13 | H31 | sing | 1.09Å | 1.10Å | |
| C13 | H32 | sing | 1.09Å | 1.10Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H36 | sing | 1.09Å | 1.10Å | |
| C10 | H37 | sing | 1.09Å | 1.10Å | |
| C10 | H38 | sing | 1.09Å | 1.10Å | |
| C9 | H39 | sing | 1.09Å | 1.10Å | |
| C9 | H40 | sing | 1.09Å | 1.10Å | |
| C8 | H41 | sing | 1.09Å | 1.10Å | |
| C8 | H42 | sing | 1.09Å | 1.10Å | |
| C7 | H43 | sing | 1.09Å | 1.10Å | |
| C7 | H44 | sing | 1.09Å | 1.10Å | |
| N1 | H45 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 110.5° | 109.4° |
| C13 | C14 | C15 | 119.5° | 120.0° |
| C13 | C14 | C19 | 121.5° | 120.1° |
| C14 | C13 | H31 | 109.2° | 109.5° |
| C14 | C13 | H32 | 109.2° | 109.5° |
| C13 | C12 | C11 | 111.1° | 109.5° |
| C12 | C13 | H31 | 109.2° | 109.4° |
| C12 | C13 | H32 | 109.2° | 109.5° |
| C13 | C12 | H33 | 109.0° | 109.5° |
| C13 | C12 | H34 | 109.1° | 109.4° |
| C15 | C14 | C19 | 119.0° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | H30 | 119.9° | 120.0° |
| C14 | C19 | C18 | 120.1° | 120.0° |
| C14 | C19 | H27 | 120.0° | 120.0° |
| C12 | C11 | C10 | 111.5° | 109.5° |
| C11 | C12 | H33 | 109.1° | 109.5° |
| C11 | C12 | H34 | 109.1° | 109.5° |
| C12 | C11 | H35 | 109.0° | 109.5° |
| C12 | C11 | H36 | 109.0° | 109.4° |
| C15 | C16 | C17 | 120.4° | 120.0° |
| C15 | C16 | H29 | 119.8° | 120.0° |
| C16 | C15 | H30 | 119.9° | 119.9° |
| C19 | C18 | C17 | 121.4° | 120.0° |
| C19 | C18 | C20 | 120.1° | 120.1° |
| C18 | C19 | H27 | 120.0° | 120.0° |
| C11 | C10 | C9 | 108.4° | 109.4° |
| C10 | C11 | H35 | 109.0° | 109.5° |
| C10 | C11 | H36 | 109.0° | 109.5° |
| C11 | C10 | H37 | 109.7° | 109.5° |
| C11 | C10 | H38 | 109.8° | 109.5° |
| C16 | C17 | C18 | 118.9° | 120.0° |
| C16 | C17 | H28 | 120.5° | 120.0° |
| C17 | C16 | H29 | 119.8° | 120.0° |
| C17 | C18 | C20 | 118.5° | 119.9° |
| C18 | C17 | H28 | 120.6° | 120.0° |
| C18 | C20 | C5 | 111.5° | 109.4° |
| C18 | C20 | H25 | 109.0° | 109.5° |
| C18 | C20 | H26 | 108.9° | 109.5° |
| C20 | C5 | N1 | 111.4° | 108.6° |
| C20 | C5 | C21 | 110.3° | 109.6° |
| C20 | C5 | H24 | 107.1° | 109.8° |
| C5 | C20 | H25 | 108.9° | 109.4° |
| C5 | C20 | H26 | 109.0° | 109.4° |
| C10 | C9 | C8 | 114.5° | 109.5° |
| C9 | C10 | H37 | 109.7° | 109.4° |
| C9 | C10 | H38 | 109.7° | 109.4° |
| C10 | C9 | H39 | 108.2° | 109.5° |
| C10 | C9 | H40 | 108.2° | 109.5° |
| C9 | C8 | C7 | 108.3° | 109.5° |
| C8 | C9 | H39 | 108.2° | 109.5° |
| C8 | C9 | H40 | 108.2° | 109.5° |
| C9 | C8 | H41 | 109.7° | 109.5° |
| C9 | C8 | H42 | 109.8° | 109.4° |
| N1 | C5 | C21 | 113.2° | 109.7° |
| C5 | N1 | C6 | 121.7° | 115.8° |
| N1 | C5 | H24 | 107.7° | 109.6° |
| C5 | N1 | H45 | 119.2° | 122.1° |
| C5 | C21 | O2 | 106.8° | 109.5° |
| C5 | C21 | C22 | 116.2° | 109.5° |
| C5 | C21 | H22 | 108.1° | 109.5° |
| C21 | C5 | H24 | 106.7° | 109.6° |
| N1 | C6 | C7 | 117.2° | 118.9° |
| N1 | C6 | O1 | 123.6° | 120.5° |
| C6 | N1 | H45 | 119.2° | 122.1° |
| C8 | C7 | C6 | 111.9° | 109.5° |
| C7 | C8 | H41 | 109.8° | 109.5° |
| C7 | C8 | H42 | 109.7° | 109.5° |
| C8 | C7 | H43 | 108.8° | 109.5° |
| C8 | C7 | H44 | 108.9° | 109.5° |
| O2 | C21 | C22 | 107.4° | 109.4° |
| O2 | C21 | H22 | 109.9° | 109.4° |
| C21 | O2 | H23 | 109.5° | 114.0° |
| C21 | C22 | N2 | 105.4° | 109.5° |
| C21 | C22 | H20 | 110.5° | 109.5° |
| C21 | C22 | H21 | 110.5° | 109.5° |
| C22 | C21 | H22 | 108.3° | 109.5° |
| C7 | C6 | O1 | 119.2° | 120.6° |
| C6 | C7 | H43 | 108.8° | 109.5° |
| C6 | C7 | H44 | 108.9° | 109.5° |
| C22 | N2 | C23 | 117.1° | 111.0° |
| C22 | N2 | H18 | 107.5° | 111.0° |
| N2 | C22 | H20 | 110.5° | 109.5° |
| N2 | C22 | H21 | 110.5° | 109.4° |
| N2 | C23 | C25 | 110.2° | 109.3° |
| N2 | C23 | C24 | 113.9° | 109.3° |
| N2 | C23 | H17 | 107.2° | 109.3° |
| C23 | N2 | H18 | 107.5° | 111.0° |
| C32 | C31 | C29 | 107.0° | 109.5° |
| C32 | C31 | H11 | 110.1° | 109.5° |
| C32 | C31 | H12 | 110.1° | 109.5° |
| C31 | C32 | H13 | 109.5° | 109.5° |
| C31 | C32 | H14 | 109.5° | 109.5° |
| C31 | C32 | H15 | 109.5° | 109.4° |
| C31 | C29 | C30 | 116.8° | 120.0° |
| C31 | C29 | C28 | 121.4° | 120.0° |
| C29 | C31 | H11 | 110.1° | 109.5° |
| C29 | C31 | H12 | 110.1° | 109.4° |
| C29 | C30 | C25 | 119.4° | 120.4° |
| C30 | C29 | C28 | 121.8° | 120.1° |
| C29 | C30 | H16 | 120.3° | 119.9° |
| C30 | C25 | C23 | 118.5° | 118.3° |
| C30 | C25 | C26 | 119.7° | 119.6° |
| C25 | C30 | H16 | 120.3° | 119.7° |
| C25 | C23 | C24 | 111.5° | 110.1° |
| C23 | C25 | C26 | 121.9° | 122.1° |
| C25 | C23 | H17 | 107.0° | 109.4° |
| C23 | C24 | C1 | 111.3° | 108.0° |
| C23 | C24 | H7 | 109.0° | 109.7° |
| C23 | C24 | H8 | 109.0° | 109.8° |
| C24 | C23 | H17 | 106.5° | 109.4° |
| C29 | C28 | C27 | 119.1° | 119.8° |
| C29 | C28 | H10 | 120.4° | 120.1° |
| C25 | C26 | C27 | 121.0° | 119.9° |
| C25 | C26 | O3 | 121.9° | 122.0° |
| C24 | C1 | O3 | 110.2° | 111.9° |
| C24 | C1 | C2 | 114.1° | 113.6° |
| C24 | C1 | C4 | 114.0° | 113.7° |
| C1 | C24 | H7 | 109.0° | 109.8° |
| C1 | C24 | H8 | 109.0° | 109.7° |
| C28 | C27 | C26 | 119.0° | 120.2° |
| C28 | C27 | H9 | 120.5° | 119.8° |
| C27 | C28 | H10 | 120.5° | 120.0° |
| C27 | C26 | O3 | 117.1° | 118.1° |
| C26 | C27 | H9 | 120.5° | 119.9° |
| C26 | O3 | C1 | 119.4° | 117.3° |
| O3 | C1 | C2 | 113.8° | 113.9° |
| O3 | C1 | C4 | 114.2° | 114.2° |
| C2 | C1 | C4 | 89.3° | 87.6° |
| C1 | C2 | C3 | 88.8° | 86.9° |
| C1 | C2 | H1 | 114.4° | 113.6° |
| C1 | C2 | H2 | 114.4° | 113.7° |
| C1 | C4 | C3 | 88.1° | 86.9° |
| C1 | C4 | H5 | 114.5° | 113.6° |
| C1 | C4 | H6 | 114.5° | 113.7° |
| C2 | C3 | C4 | 89.6° | 87.2° |
| C3 | C2 | H1 | 114.4° | 113.7° |
| C3 | C2 | H2 | 114.4° | 113.6° |
| C2 | C3 | H3 | 114.2° | 113.6° |
| C2 | C3 | H4 | 114.2° | 113.6° |
| C4 | C3 | H3 | 114.2° | 113.6° |
| C4 | C3 | H4 | 114.2° | 113.7° |
| C3 | C4 | H5 | 114.5° | 113.6° |
| C3 | C4 | H6 | 114.5° | 113.7° |
| H1 | C2 | H2 | 109.5° | 112.8° |
| H3 | C3 | H4 | 109.5° | 112.8° |
| H5 | C4 | H6 | 109.5° | 112.9° |
| H7 | C24 | H8 | 109.5° | 109.8° |
| H11 | C31 | H12 | 109.5° | 109.5° |
| H13 | C32 | H14 | 109.5° | 109.5° |
| H13 | C32 | H15 | 109.5° | 109.5° |
| H14 | C32 | H15 | 109.4° | 109.5° |
| H20 | C22 | H21 | 109.5° | 109.5° |
| H25 | C20 | H26 | 109.5° | 109.5° |
| H31 | C13 | H32 | 109.5° | 109.5° |
| H33 | C12 | H34 | 109.5° | 109.5° |
| H35 | C11 | H36 | 109.4° | 109.5° |
| H37 | C10 | H38 | 109.4° | 109.5° |
| H39 | C9 | H40 | 109.5° | 109.4° |
| H41 | C8 | H42 | 109.5° | 109.5° |
| H43 | C7 | H44 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H31 | 120.1° | 120.0° |
| C14 | C13 | C12 | H32 | 120.1° | 120.0° |
| C13 | C14 | C15 | C19 | 179.0° | 179.9° |
| C14 | C13 | C12 | C11 | 73.7° | 92.1° |
| C13 | C14 | C15 | C16 | 179.4° | 179.9° |
| C13 | C14 | C19 | C18 | 179.8° | 179.9° |
| C13 | C14 | C19 | H27 | 0.2° | 0.1° |
| C13 | C14 | C15 | H30 | 0.6° | 0.1° |
| C14 | C13 | H31 | H32 | 119.5° | 120.0° |
| C14 | C13 | C12 | H33 | 46.6° | 147.9° |
| C14 | C13 | C12 | H34 | 166.1° | 27.9° |
| C12 | C13 | C14 | C15 | 107.4° | 115.6° |
| C12 | C13 | C14 | C19 | 71.5° | 64.3° |
| C13 | C12 | C11 | H33 | 120.2° | 120.0° |
| C13 | C12 | C11 | H34 | 120.3° | 120.0° |
| C13 | C12 | C11 | C10 | 168.2° | 173.1° |
| C12 | C13 | H31 | H32 | 119.5° | 120.0° |
| C13 | C12 | H33 | H34 | 119.2° | 120.0° |
| C13 | C12 | C11 | H35 | 71.5° | 66.8° |
| C13 | C12 | C11 | H36 | 47.9° | 53.2° |
| C14 | C15 | C16 | H30 | 180.0° | 179.9° |
| C15 | C14 | C19 | C18 | 1.3° | 0.1° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C14 | C19 | H27 | 178.7° | 179.9° |
| C14 | C15 | C16 | H29 | 179.7° | 180.0° |
| C15 | C14 | C13 | H31 | 132.4° | 124.5° |
| C15 | C14 | C13 | H32 | 12.7° | 4.4° |
| C19 | C14 | C15 | C16 | 0.5° | 0.0° |
| C14 | C19 | C18 | H27 | 180.0° | 180.0° |
| C14 | C19 | C18 | C17 | 1.3° | 0.0° |
| C14 | C19 | C18 | C20 | 179.5° | 180.0° |
| C19 | C14 | C15 | H30 | 179.5° | 180.0° |
| C19 | C14 | C13 | H31 | 48.7° | 55.6° |
| C19 | C14 | C13 | H32 | 168.4° | 175.6° |
| C12 | C11 | C10 | H35 | 120.3° | 120.0° |
| C12 | C11 | C10 | H36 | 120.3° | 120.0° |
| C12 | C11 | C10 | C9 | 59.8° | 165.5° |
| C11 | C12 | C13 | H31 | 166.2° | 27.9° |
| C11 | C12 | C13 | H32 | 46.5° | 147.9° |
| C11 | C12 | H33 | H34 | 119.2° | 120.0° |
| C12 | C11 | H35 | H36 | 119.1° | 120.0° |
| C12 | C11 | C10 | H37 | 60.0° | 74.5° |
| C12 | C11 | C10 | H38 | 179.7° | 45.6° |
| C15 | C16 | C17 | H29 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | H28 | 179.7° | 180.0° |
| C19 | C18 | C17 | C16 | 0.5° | 0.0° |
| C19 | C18 | C17 | C20 | 178.2° | 180.0° |
| C19 | C18 | C20 | C5 | 94.5° | 63.2° |
| C19 | C18 | C20 | H25 | 145.2° | 56.7° |
| C19 | C18 | C20 | H26 | 25.8° | 176.8° |
| C19 | C18 | C17 | H28 | 179.5° | 180.0° |
| C11 | C10 | C9 | H37 | 119.8° | 120.0° |
| C11 | C10 | C9 | H38 | 119.9° | 120.0° |
| C11 | C10 | C9 | C8 | 58.6° | 94.8° |
| C10 | C11 | C12 | H33 | 47.9° | 53.1° |
| C10 | C11 | C12 | H34 | 71.6° | 66.9° |
| C10 | C11 | H35 | H36 | 119.1° | 120.0° |
| C11 | C10 | H37 | H38 | 120.5° | 120.1° |
| C11 | C10 | C9 | H39 | 62.1° | 25.3° |
| C11 | C10 | C9 | H40 | 179.4° | 145.2° |
| C16 | C17 | C18 | H28 | 180.0° | 179.9° |
| C16 | C17 | C18 | C20 | 178.7° | 180.0° |
| C17 | C16 | C15 | H30 | 179.7° | 179.9° |
| C17 | C18 | C20 | C5 | 83.8° | 116.8° |
| C17 | C18 | C20 | H25 | 36.5° | 123.3° |
| C17 | C18 | C20 | H26 | 156.0° | 3.2° |
| C17 | C18 | C19 | H27 | 178.7° | 180.0° |
| C18 | C17 | C16 | H29 | 179.7° | 180.0° |
| C18 | C20 | C5 | H25 | 120.3° | 120.0° |
| C18 | C20 | C5 | H26 | 120.3° | 120.0° |
| C18 | C20 | C5 | N1 | 40.4° | 80.8° |
| C18 | C20 | C5 | C21 | 167.0° | 159.4° |
| C18 | C20 | C5 | H24 | 77.1° | 39.0° |
| C18 | C20 | H25 | H26 | 119.1° | 120.1° |
| C20 | C18 | C19 | H27 | 0.5° | 0.1° |
| C20 | C18 | C17 | H28 | 1.3° | 0.1° |
| C20 | C5 | N1 | C21 | 125.0° | 119.7° |
| C20 | C5 | N1 | H24 | 117.2° | 119.9° |
| C20 | C5 | C21 | H24 | 116.1° | 120.5° |
| C20 | C5 | N1 | C6 | 136.4° | 175.5° |
| C20 | C5 | C21 | O2 | 61.7° | 52.6° |
| C20 | C5 | C21 | C22 | 178.5° | 67.4° |
| C20 | C5 | C21 | H22 | 56.5° | 172.6° |
| C5 | C20 | H25 | H26 | 119.1° | 120.0° |
| C20 | C5 | N1 | H45 | 43.6° | 4.5° |
| C10 | C9 | C8 | H39 | 120.7° | 120.0° |
| C10 | C9 | C8 | H40 | 120.7° | 120.0° |
| C10 | C9 | C8 | C7 | 173.0° | 115.0° |
| C9 | C10 | C11 | H35 | 179.9° | 45.5° |
| C9 | C10 | C11 | H36 | 60.5° | 74.5° |
| C9 | C10 | H37 | H38 | 120.5° | 120.0° |
| C10 | C9 | H39 | H40 | 117.7° | 120.0° |
| C10 | C9 | C8 | H41 | 53.1° | 125.0° |
| C10 | C9 | C8 | H42 | 67.2° | 5.0° |
| C9 | C8 | C7 | H41 | 119.8° | 120.0° |
| C9 | C8 | C7 | H42 | 119.8° | 119.9° |
| C9 | C8 | C7 | C6 | 137.8° | 122.5° |
| C8 | C9 | C10 | H37 | 178.5° | 145.2° |
| C8 | C9 | C10 | H38 | 61.3° | 25.2° |
| C8 | C9 | H39 | H40 | 117.7° | 120.0° |
| C9 | C8 | H41 | H42 | 120.6° | 119.9° |
| C9 | C8 | C7 | H43 | 17.4° | 2.5° |
| C9 | C8 | C7 | H44 | 101.8° | 117.5° |
| N1 | C5 | C21 | H24 | 118.3° | 120.4° |
| C5 | N1 | C6 | H45 | 180.0° | 180.0° |
| N1 | C5 | C21 | O2 | 172.6° | 66.5° |
| N1 | C5 | C21 | C22 | 52.9° | 173.5° |
| C5 | N1 | C6 | C7 | 179.6° | 179.9° |
| C5 | N1 | C6 | O1 | 0.8° | 0.2° |
| N1 | C5 | C21 | H22 | 69.1° | 53.5° |
| N1 | C5 | C20 | H25 | 160.7° | 39.1° |
| N1 | C5 | C20 | H26 | 79.8° | 159.1° |
| C21 | C5 | N1 | C6 | 98.6° | 64.7° |
| C5 | C21 | O2 | C22 | 125.3° | 120.0° |
| C5 | C21 | O2 | H22 | 117.1° | 120.0° |
| C5 | C21 | C22 | H22 | 121.9° | 120.1° |
| C5 | C21 | C22 | N2 | 159.0° | 175.2° |
| C5 | C21 | C22 | H20 | 81.7° | 64.8° |
| C5 | C21 | C22 | H21 | 39.6° | 55.2° |
| C5 | C21 | O2 | H23 | 180.0° | 60.0° |
| C21 | C5 | C20 | H25 | 72.6° | 80.6° |
| C21 | C5 | C20 | H26 | 46.8° | 39.4° |
| C21 | C5 | N1 | H45 | 81.4° | 115.2° |
| N1 | C6 | C7 | C8 | 74.8° | 116.0° |
| N1 | C6 | C7 | O1 | 178.8° | 179.9° |
| C6 | N1 | C5 | H24 | 19.2° | 55.6° |
| N1 | C6 | C7 | H43 | 45.6° | 4.0° |
| N1 | C6 | C7 | H44 | 164.9° | 124.0° |
| C8 | C7 | C6 | H43 | 120.3° | 120.0° |
| C8 | C7 | C6 | H44 | 120.4° | 120.0° |
| C8 | C7 | C6 | O1 | 104.1° | 64.0° |
| C7 | C8 | C9 | H39 | 66.3° | 5.0° |
| C7 | C8 | C9 | H40 | 52.2° | 125.0° |
| C7 | C8 | H41 | H42 | 120.5° | 120.1° |
| C8 | C7 | H43 | H44 | 118.9° | 120.0° |
| O2 | C21 | C22 | H22 | 118.7° | 119.9° |
| O2 | C21 | C22 | N2 | 39.6° | 64.8° |
| O2 | C21 | C22 | H20 | 158.9° | 55.2° |
| O2 | C21 | C22 | H21 | 79.8° | 175.2° |
| O2 | C21 | C5 | H24 | 54.3° | 173.1° |
| C21 | C22 | N2 | H20 | 119.3° | 120.1° |
| C21 | C22 | N2 | H21 | 119.3° | 120.0° |
| C21 | C22 | N2 | C23 | 156.5° | 86.2° |
| C21 | C22 | N2 | H18 | 35.4° | 37.8° |
| C21 | C22 | H20 | H21 | 121.9° | 120.0° |
| C22 | C21 | O2 | H23 | 54.7° | 60.0° |
| C22 | C21 | C5 | H24 | 65.4° | 53.2° |
| C6 | C7 | C8 | H41 | 102.4° | 117.5° |
| C6 | C7 | C8 | H42 | 17.9° | 2.6° |
| C6 | C7 | H43 | H44 | 118.9° | 120.0° |
| C7 | C6 | N1 | H45 | 0.5° | 0.1° |
| O1 | C6 | C7 | H43 | 135.6° | 176.0° |
| O1 | C6 | C7 | H44 | 16.3° | 56.0° |
| O1 | C6 | N1 | H45 | 179.2° | 179.8° |
| C22 | N2 | C23 | H18 | 121.1° | 123.9° |
| C22 | N2 | C23 | C25 | 73.8° | 104.8° |
| C22 | N2 | C23 | C24 | 52.4° | 134.5° |
| C22 | N2 | C23 | H17 | 170.0° | 14.9° |
| N2 | C22 | H20 | H21 | 121.9° | 119.9° |
| N2 | C22 | C21 | H22 | 79.1° | 55.1° |
| N2 | C23 | C25 | C30 | 49.2° | 41.3° |
| N2 | C23 | C25 | C24 | 127.5° | 120.1° |
| N2 | C23 | C25 | H17 | 116.3° | 119.6° |
| N2 | C23 | C24 | H17 | 118.0° | 119.6° |
| N2 | C23 | C25 | C26 | 132.3° | 139.2° |
| N2 | C23 | C24 | C1 | 156.4° | 166.5° |
| N2 | C23 | C24 | H7 | 83.3° | 46.8° |
| N2 | C23 | C24 | H8 | 36.2° | 73.9° |
| C23 | N2 | C22 | H20 | 84.1° | 33.9° |
| C23 | N2 | C22 | H21 | 37.2° | 153.9° |
| C32 | C31 | C29 | H11 | 119.6° | 120.0° |
| C32 | C31 | C29 | H12 | 119.6° | 120.0° |
| C32 | C31 | C29 | C30 | 80.6° | 94.8° |
| C32 | C31 | C29 | C28 | 99.0° | 85.1° |
| C32 | C31 | H11 | H12 | 121.1° | 120.0° |
| C31 | C32 | H13 | H14 | 120.0° | 120.0° |
| C31 | C32 | H13 | H15 | 120.0° | 119.9° |
| C31 | C32 | H14 | H15 | 120.0° | 119.9° |
| C31 | C29 | C30 | C28 | 179.5° | 179.9° |
| C31 | C29 | C30 | C25 | 178.6° | 180.0° |
| C31 | C29 | C28 | C27 | 178.4° | 179.8° |
| C31 | C29 | C28 | H10 | 1.5° | 0.3° |
| C29 | C31 | H11 | H12 | 121.2° | 120.0° |
| C29 | C31 | C32 | H13 | 180.0° | 180.0° |
| C29 | C31 | C32 | H14 | 60.0° | 60.0° |
| C29 | C31 | C32 | H15 | 60.0° | 60.0° |
| C31 | C29 | C30 | H16 | 1.4° | 0.0° |
| C29 | C30 | C25 | H16 | 180.0° | 180.0° |
| C29 | C30 | C25 | C23 | 179.9° | 179.1° |
| C29 | C30 | C25 | C26 | 1.6° | 0.4° |
| C30 | C29 | C28 | C27 | 2.1° | 0.2° |
| C30 | C29 | C28 | H10 | 178.0° | 179.8° |
| C30 | C29 | C31 | H11 | 39.0° | 25.2° |
| C30 | C29 | C31 | H12 | 159.8° | 145.2° |
| C30 | C25 | C23 | C26 | 178.5° | 179.5° |
| C30 | C25 | C23 | C24 | 176.8° | 161.4° |
| C25 | C30 | C29 | C28 | 1.9° | 0.1° |
| C30 | C25 | C26 | C27 | 1.6° | 0.4° |
| C30 | C25 | C26 | O3 | 177.8° | 179.3° |
| C30 | C25 | C23 | H17 | 67.1° | 78.3° |
| C25 | C23 | C24 | H17 | 116.5° | 120.3° |
| C25 | C23 | C24 | C1 | 31.0° | 46.4° |
| C23 | C25 | C26 | C27 | 180.0° | 179.1° |
| C23 | C25 | C26 | O3 | 0.6° | 1.2° |
| C25 | C23 | C24 | H7 | 151.2° | 73.3° |
| C25 | C23 | C24 | H8 | 89.3° | 166.0° |
| C23 | C25 | C30 | H16 | 0.1° | 0.8° |
| C25 | C23 | N2 | H18 | 47.3° | 131.2° |
| C24 | C23 | C25 | C26 | 4.7° | 19.1° |
| C23 | C24 | C1 | H7 | 120.3° | 119.6° |
| C23 | C24 | C1 | H8 | 120.3° | 119.7° |
| C23 | C24 | C1 | O3 | 53.6° | 61.4° |
| C23 | C24 | C1 | C2 | 75.9° | 69.3° |
| C23 | C24 | C1 | C4 | 176.5° | 167.5° |
| C23 | C24 | H7 | H8 | 119.2° | 120.7° |
| C24 | C23 | N2 | H18 | 173.5° | 10.6° |
| C29 | C28 | C27 | H10 | 180.0° | 179.9° |
| C29 | C28 | C27 | C26 | 2.0° | 0.2° |
| C29 | C28 | C27 | H9 | 178.0° | 179.9° |
| C28 | C29 | C31 | H11 | 141.5° | 154.9° |
| C28 | C29 | C31 | H12 | 20.6° | 34.9° |
| C28 | C29 | C30 | H16 | 178.1° | 179.9° |
| C25 | C26 | C27 | C28 | 1.7° | 0.1° |
| C25 | C26 | C27 | O3 | 179.4° | 179.7° |
| C25 | C26 | O3 | C1 | 24.6° | 14.4° |
| C25 | C26 | C27 | H9 | 178.3° | 179.8° |
| C26 | C25 | C30 | H16 | 178.4° | 179.7° |
| C26 | C25 | C23 | H17 | 111.4° | 101.2° |
| C24 | C1 | O3 | C26 | 51.9° | 45.2° |
| C24 | C1 | O3 | C2 | 129.7° | 130.5° |
| C24 | C1 | O3 | C4 | 129.8° | 130.9° |
| C24 | C1 | C2 | C4 | 116.1° | 114.9° |
| C24 | C1 | C2 | C3 | 100.5° | 89.8° |
| C24 | C1 | C4 | C3 | 100.9° | 89.7° |
| C24 | C1 | C2 | H1 | 143.2° | 24.7° |
| C24 | C1 | C2 | H2 | 15.8° | 155.7° |
| C24 | C1 | C4 | H5 | 15.3° | 155.8° |
| C24 | C1 | C4 | H6 | 143.0° | 24.9° |
| C1 | C24 | H7 | H8 | 119.1° | 120.7° |
| C1 | C24 | C23 | H17 | 85.5° | 73.9° |
| C28 | C27 | C26 | H9 | 180.0° | 179.9° |
| C28 | C27 | C26 | O3 | 177.7° | 179.6° |
| C27 | C26 | O3 | C1 | 154.8° | 165.8° |
| C26 | C27 | C28 | H10 | 178.1° | 179.8° |
| C26 | O3 | C1 | C2 | 77.8° | 85.3° |
| C26 | O3 | C1 | C4 | 178.3° | 176.1° |
| O3 | C26 | C27 | H9 | 2.3° | 0.5° |
| O3 | C1 | C2 | C4 | 116.2° | 115.5° |
| O3 | C1 | C2 | C3 | 131.8° | 140.5° |
| O3 | C1 | C4 | C3 | 131.2° | 140.3° |
| O3 | C1 | C2 | H1 | 15.5° | 104.9° |
| O3 | C1 | C2 | H2 | 111.9° | 26.0° |
| O3 | C1 | C4 | H5 | 112.6° | 25.8° |
| O3 | C1 | C4 | H6 | 15.1° | 105.1° |
| O3 | C1 | C24 | H7 | 173.9° | 58.3° |
| O3 | C1 | C24 | H8 | 66.6° | 179.0° |
| C1 | C2 | C3 | H1 | 116.3° | 114.5° |
| C1 | C2 | C3 | H2 | 116.3° | 114.6° |
| C2 | C1 | C4 | C3 | 15.3° | 25.1° |
| C1 | C2 | H1 | H2 | 129.8° | 131.4° |
| C1 | C2 | C3 | H3 | 132.0° | 139.6° |
| C1 | C2 | C3 | H4 | 101.0° | 89.7° |
| C2 | C1 | C4 | H5 | 131.5° | 89.4° |
| C2 | C1 | C4 | H6 | 100.8° | 139.6° |
| C2 | C1 | C24 | H7 | 44.4° | 171.0° |
| C2 | C1 | C24 | H8 | 163.8° | 50.3° |
| C1 | C4 | C3 | H5 | 116.2° | 114.5° |
| C1 | C4 | C3 | H6 | 116.2° | 114.6° |
| C4 | C1 | C2 | H1 | 100.8° | 139.6° |
| C4 | C1 | C2 | H2 | 131.9° | 89.5° |
| C1 | C4 | C3 | H3 | 132.0° | 139.5° |
| C1 | C4 | C3 | H4 | 101.0° | 89.6° |
| C1 | C4 | H5 | H6 | 130.2° | 131.4° |
| C4 | C1 | C24 | H7 | 56.2° | 72.8° |
| C4 | C1 | C24 | H8 | 63.2° | 47.8° |
| C2 | C3 | C4 | H3 | 116.5° | 114.6° |
| C2 | C3 | C4 | H4 | 116.5° | 114.6° |
| C3 | C2 | H1 | H2 | 129.8° | 131.3° |
| C2 | C3 | H3 | H4 | 129.4° | 131.1° |
| C2 | C3 | C4 | H5 | 131.7° | 89.5° |
| C2 | C3 | C4 | H6 | 100.7° | 139.6° |
| C4 | C3 | C2 | H1 | 100.8° | 139.5° |
| C4 | C3 | C2 | H2 | 131.8° | 89.7° |
| C4 | C3 | H3 | H4 | 129.4° | 131.2° |
| C3 | C4 | H5 | H6 | 130.2° | 131.3° |
| H1 | C2 | C3 | H3 | 15.6° | 105.9° |
| H1 | C2 | C3 | H4 | 142.7° | 24.8° |
| H2 | C2 | C3 | H3 | 111.7° | 25.0° |
| H2 | C2 | C3 | H4 | 15.3° | 155.7° |
| H3 | C3 | C4 | H5 | 111.9° | 25.1° |
| H3 | C3 | C4 | H6 | 15.8° | 105.8° |
| H4 | C3 | C4 | H5 | 15.2° | 155.9° |
| H4 | C3 | C4 | H6 | 142.8° | 25.0° |
| H7 | C24 | C23 | H17 | 34.8° | 166.5° |
| H8 | C24 | C23 | H17 | 154.2° | 45.7° |
| H9 | C27 | C28 | H10 | 1.9° | 0.1° |
| H11 | C31 | C32 | H13 | 60.4° | 60.0° |
| H11 | C31 | C32 | H14 | 59.6° | NaN° |
| H11 | C31 | C32 | H15 | 179.6° | 60.0° |
| H12 | C31 | C32 | H13 | 60.4° | 60.0° |
| H12 | C31 | C32 | H14 | 179.6° | 60.0° |
| H12 | C31 | C32 | H15 | 59.6° | 180.0° |
| H13 | C32 | H14 | H15 | 120.0° | 120.1° |
| H17 | C23 | N2 | H18 | 68.9° | 109.0° |
| H18 | N2 | C22 | H20 | 154.8° | 157.8° |
| H18 | N2 | C22 | H21 | 83.9° | 82.2° |
| H20 | C22 | C21 | H22 | 40.2° | 175.1° |
| H21 | C22 | C21 | H22 | 161.5° | 64.8° |
| H22 | C21 | O2 | H23 | 62.9° | 179.9° |
| H22 | C21 | C5 | H24 | 172.6° | 66.9° |
| H24 | C5 | C20 | H25 | 43.2° | 159.0° |
| H24 | C5 | C20 | H26 | 162.6° | 81.0° |
| H24 | C5 | N1 | H45 | 160.8° | 124.4° |
| H28 | C17 | C16 | H29 | 0.3° | 0.1° |
| H29 | C16 | C15 | H30 | 0.3° | 0.0° |
| H31 | C13 | C12 | H33 | 73.6° | 92.1° |
| H31 | C13 | C12 | H34 | 45.9° | 147.9° |
| H32 | C13 | C12 | H33 | 166.7° | 27.9° |
| H32 | C13 | C12 | H34 | 73.8° | 92.1° |
| H33 | C12 | C11 | H35 | 168.3° | 173.2° |
| H33 | C12 | C11 | H36 | 72.4° | 66.8° |
| H34 | C12 | C11 | H35 | 48.8° | 53.1° |
| H34 | C12 | C11 | H36 | 168.1° | 173.1° |
| H35 | C11 | C10 | H37 | 60.3° | 165.5° |
| H35 | C11 | C10 | H38 | 60.0° | 74.4° |
| H36 | C11 | C10 | H37 | 179.7° | 45.5° |
| H36 | C11 | C10 | H38 | 59.4° | 165.5° |
| H37 | C10 | C9 | H39 | 57.7° | 94.7° |
| H37 | C10 | C9 | H40 | 60.8° | 25.2° |
| H38 | C10 | C9 | H39 | 178.0° | 145.2° |
| H38 | C10 | C9 | H40 | 59.5° | 94.8° |
| H39 | C9 | C8 | H41 | 173.9° | 115.0° |
| H39 | C9 | C8 | H42 | 53.5° | 125.0° |
| H40 | C9 | C8 | H41 | 67.6° | 4.9° |
| H40 | C9 | C8 | H42 | 172.0° | 115.1° |
| H41 | C8 | C7 | H43 | 137.2° | 122.5° |
| H41 | C8 | C7 | H44 | 18.0° | 2.5° |
| H42 | C8 | C7 | H43 | 102.4° | 117.4° |
| H42 | C8 | C7 | H44 | 138.3° | 122.6° |
