A1IQT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.52Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C4 | C5 | sing | 1.55Å | 1.51Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| S1 | N2 | sing | 1.66Å | 1.62Å | |
| N2 | C6 | sing | 1.46Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | N4 | sing | 1.47Å | 1.45Å | |
| N4 | C11 | sing | 1.35Å | 1.34Å | |
| C11 | O4 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.48Å | 1.50Å | |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.47Å | |
| C17 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| C18 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| N5 | C19 | sing | 1.36Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.48Å | 1.50Å | |
| C21 | O5 | doub | 1.22Å | 1.23Å | |
| C21 | N6 | sing | 1.35Å | 1.34Å | |
| N6 | C22 | sing | 1.46Å | 1.44Å | |
| C22 | C23 | sing | 1.54Å | 1.54Å | |
| C23 | C24 | sing | 1.54Å | 1.54Å | |
| C24 | C25 | sing | 1.54Å | 1.54Å | |
| C20 | C26 | sing | 1.42Å | 1.41Å | Aromatic |
| C26 | C27 | doub | 1.36Å | 1.37Å | Aromatic |
| C27 | C28 | sing | 1.41Å | 1.41Å | Aromatic |
| C28 | N7 | doub | 1.32Å | 1.33Å | Aromatic |
| C16 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C30 | sing | 1.47Å | 1.47Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| N1 | C32 | sing | 1.48Å | 1.48Å | |
| C3 | C33 | sing | 1.50Å | 1.52Å | |
| C33 | O6 | doub | 1.21Å | 1.22Å | |
| C33 | N8 | sing | 1.34Å | 1.38Å | |
| C1 | N8 | sing | 1.34Å | 1.37Å | |
| C3 | C32 | sing | 1.53Å | 1.54Å | |
| C6 | C31 | sing | 1.53Å | 1.52Å | |
| C12 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N7 | sing | 1.34Å | 1.37Å | Aromatic |
| N5 | C28 | sing | 1.37Å | 1.39Å | Aromatic |
| C22 | C25 | sing | 1.54Å | 1.54Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| C24 | H28 | sing | 1.09Å | 1.10Å | |
| C26 | H31 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C27 | H32 | sing | 1.08Å | 1.08Å | |
| C29 | H33 | sing | 1.08Å | 1.08Å | |
| C30 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H34 | sing | 1.09Å | 1.10Å | |
| C31 | H37 | sing | 1.09Å | 1.10Å | |
| C31 | H36 | sing | 1.09Å | 1.10Å | |
| C32 | H38 | sing | 1.09Å | 1.10Å | |
| C32 | H39 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| N6 | H23 | sing | 0.97Å | 1.00Å | |
| N8 | H40 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 127.4° | 125.4° |
| O1 | C1 | N8 | 125.5° | 125.5° |
| C1 | C2 | C3 | 103.8° | 102.9° |
| C2 | C1 | N8 | 107.1° | 109.1° |
| C1 | C2 | H2 | 110.8° | 110.7° |
| C1 | C2 | H1 | 110.9° | 110.7° |
| C2 | C3 | C4 | 113.7° | 111.9° |
| C2 | C3 | C33 | 101.1° | 105.0° |
| C2 | C3 | C32 | 119.3° | 112.0° |
| C3 | C2 | H2 | 110.9° | 110.7° |
| C3 | C2 | H1 | 110.9° | 110.8° |
| C3 | C4 | C5 | 103.3° | 102.8° |
| C4 | C3 | C33 | 109.6° | 112.3° |
| C4 | C3 | C32 | 103.4° | 103.4° |
| C3 | C4 | H3 | 111.0° | 110.9° |
| C3 | C4 | H4 | 111.0° | 110.8° |
| C4 | C5 | N1 | 101.7° | 107.3° |
| C5 | C4 | H3 | 111.0° | 110.8° |
| C5 | C4 | H4 | 111.0° | 110.7° |
| C4 | C5 | H5 | 111.4° | 109.8° |
| C4 | C5 | H6 | 111.4° | 109.9° |
| C5 | N1 | S1 | 121.3° | 125.6° |
| C5 | N1 | C32 | 108.2° | 108.8° |
| N1 | C5 | H5 | 111.4° | 109.9° |
| N1 | C5 | H6 | 111.4° | 109.9° |
| N1 | S1 | O2 | 108.3° | 106.4° |
| N1 | S1 | O3 | 107.0° | 106.4° |
| N1 | S1 | N2 | 111.5° | 107.2° |
| S1 | N1 | C32 | 119.9° | 125.6° |
| O2 | S1 | O3 | 118.5° | 123.2° |
| O2 | S1 | N2 | 107.4° | 106.4° |
| O3 | S1 | N2 | 104.0° | 106.4° |
| S1 | N2 | C6 | 124.4° | 120.0° |
| S1 | N2 | H7 | 105.6° | 120.0° |
| N2 | C6 | C7 | 111.5° | 109.5° |
| N2 | C6 | C31 | 109.9° | 109.6° |
| N2 | C6 | H8 | 108.9° | 109.6° |
| C6 | N2 | H7 | 105.6° | 120.0° |
| C6 | C7 | C8 | 110.2° | 109.3° |
| C7 | C6 | C31 | 109.8° | 109.1° |
| C7 | C6 | H8 | 108.4° | 109.5° |
| C6 | C7 | H10 | 109.3° | 109.5° |
| C6 | C7 | H9 | 109.3° | 109.5° |
| C7 | C8 | N3 | 111.4° | 109.5° |
| C8 | C7 | H10 | 109.3° | 109.5° |
| C8 | C7 | H9 | 109.3° | 109.5° |
| C7 | C8 | H11 | 109.0° | 109.5° |
| C7 | C8 | H12 | 109.0° | 109.4° |
| C8 | N3 | C9 | 112.4° | 111.0° |
| C8 | N3 | C30 | 110.9° | 111.2° |
| N3 | C8 | H11 | 109.0° | 109.4° |
| N3 | C8 | H12 | 109.0° | 109.5° |
| N3 | C9 | C10 | 112.3° | 109.5° |
| C9 | N3 | C30 | 111.0° | 111.0° |
| N3 | C9 | H13 | 108.8° | 109.5° |
| N3 | C9 | H14 | 108.8° | 109.5° |
| C9 | C10 | N4 | 111.0° | 109.5° |
| C9 | C10 | H16 | 109.1° | 109.5° |
| C9 | C10 | H15 | 109.1° | 109.4° |
| C10 | C9 | H13 | 108.7° | 109.5° |
| C10 | C9 | H14 | 108.8° | 109.5° |
| C10 | N4 | C11 | 123.5° | 119.9° |
| N4 | C10 | H16 | 109.1° | 109.5° |
| N4 | C10 | H15 | 109.1° | 109.5° |
| C10 | N4 | H17 | 118.3° | 120.0° |
| N4 | C11 | O4 | 122.5° | 120.0° |
| N4 | C11 | C12 | 116.5° | 120.0° |
| C11 | N4 | H17 | 118.2° | 120.0° |
| O4 | C11 | C12 | 121.0° | 120.0° |
| C11 | C12 | C13 | 121.1° | 120.1° |
| C11 | C12 | C29 | 119.8° | 120.1° |
| C12 | C13 | C14 | 120.2° | 120.1° |
| C13 | C12 | C29 | 119.1° | 119.9° |
| C12 | C13 | H18 | 119.9° | 119.9° |
| C13 | C14 | C15 | 120.3° | 120.2° |
| C14 | C13 | H18 | 119.9° | 120.0° |
| C13 | C14 | H19 | 119.8° | 119.9° |
| C14 | C15 | C16 | 120.5° | 120.2° |
| C14 | C15 | H20 | 119.7° | 119.9° |
| C15 | C14 | H19 | 119.9° | 119.9° |
| C15 | C16 | C17 | 120.6° | 120.1° |
| C15 | C16 | C29 | 118.8° | 119.9° |
| C16 | C15 | H20 | 119.7° | 119.9° |
| C16 | C17 | C18 | 128.2° | 125.8° |
| C17 | C16 | C29 | 120.7° | 120.0° |
| C16 | C17 | N7 | 121.1° | 125.8° |
| C17 | C18 | N5 | 106.0° | 107.1° |
| C18 | C17 | N7 | 110.7° | 108.3° |
| C17 | C18 | H21 | 127.0° | 126.5° |
| C18 | N5 | C19 | 130.6° | 132.2° |
| C18 | N5 | C28 | 106.9° | 107.2° |
| N5 | C18 | H21 | 127.0° | 126.5° |
| N5 | C19 | C20 | 119.4° | 120.5° |
| C19 | N5 | C28 | 122.4° | 120.6° |
| N5 | C19 | H22 | 120.3° | 119.7° |
| C19 | C20 | C21 | 122.3° | 120.0° |
| C19 | C20 | C26 | 118.9° | 120.0° |
| C20 | C19 | H22 | 120.3° | 119.7° |
| C20 | C21 | O5 | 120.2° | 120.0° |
| C20 | C21 | N6 | 117.5° | 120.0° |
| C21 | C20 | C26 | 118.8° | 120.0° |
| O5 | C21 | N6 | 122.2° | 120.0° |
| C21 | N6 | C22 | 121.5° | 120.0° |
| C21 | N6 | H23 | 119.2° | 120.0° |
| N6 | C22 | C23 | 117.3° | 113.7° |
| N6 | C22 | C25 | 117.4° | 113.6° |
| N6 | C22 | H24 | 112.3° | 112.9° |
| C22 | N6 | H23 | 119.3° | 120.0° |
| C22 | C23 | C24 | 85.9° | 87.1° |
| C23 | C22 | C25 | 85.7° | 87.1° |
| C23 | C22 | H24 | 110.8° | 113.6° |
| C22 | C23 | H25 | 115.0° | 113.6° |
| C22 | C23 | H26 | 115.0° | 113.6° |
| C23 | C24 | C25 | 86.0° | 87.1° |
| C23 | C24 | H27 | 115.0° | 113.6° |
| C23 | C24 | H28 | 115.0° | 113.7° |
| C24 | C23 | H25 | 115.0° | 113.6° |
| C24 | C23 | H26 | 115.0° | 113.7° |
| C24 | C25 | C22 | 86.0° | 87.1° |
| C25 | C24 | H27 | 115.0° | 113.6° |
| C25 | C24 | H28 | 115.0° | 113.6° |
| C24 | C25 | H29 | 115.0° | 113.6° |
| C24 | C25 | H30 | 115.0° | 113.6° |
| C20 | C26 | C27 | 121.4° | 119.6° |
| C20 | C26 | H31 | 119.3° | 120.2° |
| C26 | C27 | C28 | 119.5° | 119.5° |
| C27 | C26 | H31 | 119.3° | 120.2° |
| C26 | C27 | H32 | 120.2° | 120.2° |
| C27 | C28 | N7 | 130.9° | 131.8° |
| C27 | C28 | N5 | 118.4° | 119.9° |
| C28 | C27 | H32 | 120.3° | 120.3° |
| C28 | N7 | C17 | 105.8° | 109.2° |
| N7 | C28 | N5 | 110.6° | 108.3° |
| C16 | C29 | C12 | 121.1° | 119.7° |
| C16 | C29 | H33 | 119.5° | 120.2° |
| N3 | C30 | C31 | 111.3° | 109.6° |
| N3 | C30 | H35 | 109.0° | 109.4° |
| N3 | C30 | H34 | 109.0° | 109.4° |
| C30 | C31 | C6 | 110.1° | 109.3° |
| C31 | C30 | H35 | 109.0° | 109.5° |
| C31 | C30 | H34 | 109.0° | 109.5° |
| C30 | C31 | H37 | 109.3° | 109.5° |
| C30 | C31 | H36 | 109.3° | 109.5° |
| N1 | C32 | C3 | 105.5° | 104.7° |
| N1 | C32 | H38 | 110.5° | 110.4° |
| N1 | C32 | H39 | 110.4° | 110.4° |
| C3 | C33 | O6 | 126.9° | 125.7° |
| C3 | C33 | N8 | 107.4° | 108.5° |
| C33 | C3 | C32 | 109.6° | 112.5° |
| O6 | C33 | N8 | 125.7° | 125.8° |
| C33 | N8 | C1 | 112.9° | 114.4° |
| C33 | N8 | H40 | 123.6° | 122.8° |
| C1 | N8 | H40 | 123.6° | 122.8° |
| C3 | C32 | H38 | 110.4° | 110.4° |
| C3 | C32 | H39 | 110.5° | 110.4° |
| C31 | C6 | H8 | 108.3° | 109.5° |
| C6 | C31 | H37 | 109.3° | 109.4° |
| C6 | C31 | H36 | 109.3° | 109.5° |
| C12 | C29 | H33 | 119.4° | 120.1° |
| C25 | C22 | H24 | 110.8° | 113.5° |
| C22 | C25 | H29 | 115.0° | 113.6° |
| C22 | C25 | H30 | 115.0° | 113.6° |
| H3 | C4 | H4 | 109.5° | 110.7° |
| H5 | C5 | H6 | 109.4° | 110.0° |
| H10 | C7 | H9 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H16 | C10 | H15 | 109.5° | 109.5° |
| H27 | C24 | H28 | 109.5° | 112.9° |
| H2 | C2 | H1 | 109.5° | 110.7° |
| H25 | C23 | H26 | 109.5° | 112.8° |
| H29 | C25 | H30 | 109.5° | 112.9° |
| H35 | C30 | H34 | 109.5° | 109.5° |
| H37 | C31 | H36 | 109.5° | 109.6° |
| H38 | C32 | H39 | 109.5° | 110.4° |
| H13 | C9 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N8 | 179.3° | 179.9° |
| O1 | C1 | C2 | C3 | 159.6° | 180.0° |
| O1 | C1 | N8 | C33 | 175.0° | 180.0° |
| O1 | C1 | C2 | H2 | 40.5° | 61.7° |
| O1 | C1 | C2 | H1 | 81.3° | 61.6° |
| O1 | C1 | N8 | H40 | 5.1° | 0.1° |
| C1 | C2 | C3 | H2 | 119.1° | 118.4° |
| C1 | C2 | C3 | H1 | 119.1° | 118.4° |
| C1 | C2 | C3 | C4 | 90.6° | 122.1° |
| C1 | C2 | C3 | C33 | 26.8° | 0.0° |
| C2 | C1 | N8 | C33 | 5.8° | 0.1° |
| C1 | C2 | C3 | C32 | 146.9° | 122.3° |
| C1 | C2 | H2 | H1 | 122.6° | 123.3° |
| C2 | C1 | N8 | H40 | 174.2° | 180.0° |
| C2 | C3 | C4 | C33 | 112.4° | 117.8° |
| C2 | C3 | C4 | C32 | 130.8° | 120.7° |
| C2 | C3 | C4 | C5 | 163.9° | 154.5° |
| C2 | C3 | C32 | N1 | 138.8° | 155.7° |
| C2 | C3 | C33 | C32 | 126.8° | 122.0° |
| C2 | C3 | C33 | O6 | 155.8° | 180.0° |
| C2 | C3 | C33 | N8 | 24.4° | 0.0° |
| C3 | C2 | C1 | N8 | 21.1° | 0.1° |
| C2 | C3 | C4 | H3 | 77.1° | 36.1° |
| C2 | C3 | C4 | H4 | 44.9° | 87.2° |
| C3 | C2 | H2 | H1 | 122.6° | 123.2° |
| C2 | C3 | C32 | H38 | 101.8° | 85.5° |
| C2 | C3 | C32 | H39 | 19.5° | 36.9° |
| C3 | C4 | C5 | H3 | 119.0° | 118.5° |
| C3 | C4 | C5 | H4 | 119.0° | 118.3° |
| C3 | C4 | C5 | N1 | 42.3° | 21.0° |
| C4 | C3 | C32 | N1 | 11.4° | 35.1° |
| C4 | C3 | C33 | C32 | 112.8° | 116.2° |
| C4 | C3 | C33 | O6 | 83.8° | 58.2° |
| C4 | C3 | C33 | N8 | 95.9° | 121.8° |
| C3 | C4 | H3 | H4 | 122.9° | 123.4° |
| C3 | C4 | C5 | H5 | 76.5° | 140.4° |
| C3 | C4 | C5 | H6 | 161.1° | 98.5° |
| C4 | C3 | C2 | H2 | 28.5° | 3.7° |
| C4 | C3 | C2 | H1 | 150.3° | 119.5° |
| C4 | C3 | C32 | H38 | 130.8° | 153.9° |
| C4 | C3 | C32 | H39 | 107.9° | 83.7° |
| C4 | C5 | N1 | H5 | 118.8° | 119.4° |
| C4 | C5 | N1 | H6 | 118.8° | 119.4° |
| C4 | C5 | N1 | S1 | 179.6° | 179.1° |
| C4 | C5 | N1 | C32 | 36.0° | 0.7° |
| C5 | C4 | C3 | C33 | 83.7° | 87.7° |
| C5 | C4 | C3 | C32 | 33.1° | 33.8° |
| C5 | C4 | H3 | H4 | 122.8° | 123.2° |
| C4 | C5 | H5 | H6 | 123.6° | 121.0° |
| C5 | N1 | S1 | C32 | 140.5° | 179.8° |
| C5 | N1 | S1 | O2 | 160.1° | 23.8° |
| C5 | N1 | S1 | O3 | 31.2° | 156.8° |
| C5 | N1 | S1 | N2 | 81.9° | 89.8° |
| C5 | N1 | C32 | C3 | 15.3° | 22.3° |
| N1 | C5 | C4 | H3 | 161.3° | 97.5° |
| N1 | C5 | C4 | H4 | 76.7° | 139.3° |
| N1 | C5 | H5 | H6 | 123.6° | 121.1° |
| C5 | N1 | C32 | H38 | 104.1° | 141.2° |
| C5 | N1 | C32 | H39 | 134.6° | 96.5° |
| N1 | S1 | O2 | O3 | 122.1° | 123.0° |
| N1 | S1 | O2 | N2 | 120.6° | 114.1° |
| N1 | S1 | O3 | N2 | 118.1° | 114.0° |
| N1 | S1 | N2 | C6 | 89.0° | 65.1° |
| S1 | N1 | C32 | C3 | 160.3° | 157.5° |
| S1 | N1 | C5 | H5 | 61.7° | 61.5° |
| S1 | N1 | C5 | H6 | 60.8° | 59.7° |
| S1 | N1 | C32 | H38 | 41.0° | 38.6° |
| S1 | N1 | C32 | H39 | 80.3° | 83.8° |
| N1 | S1 | N2 | H7 | 149.0° | 115.0° |
| O2 | S1 | O3 | N2 | 119.2° | 123.0° |
| O2 | S1 | N2 | C6 | 29.6° | 48.5° |
| O2 | S1 | N1 | C32 | 19.6° | 156.5° |
| O2 | S1 | N2 | H7 | 92.4° | 131.4° |
| O3 | S1 | N2 | C6 | 156.1° | 178.6° |
| O3 | S1 | N1 | C32 | 109.3° | 23.5° |
| O3 | S1 | N2 | H7 | 34.0° | 1.5° |
| S1 | N2 | C6 | H7 | 122.0° | 179.9° |
| S1 | N2 | C6 | C7 | 166.5° | 145.0° |
| N2 | S1 | N1 | C32 | 137.6° | 90.0° |
| S1 | N2 | C6 | C31 | 71.6° | 95.3° |
| S1 | N2 | C6 | H8 | 46.9° | 24.9° |
| N2 | C6 | C7 | C31 | 122.1° | 120.0° |
| N2 | C6 | C7 | H8 | 119.8° | 120.2° |
| N2 | C6 | C7 | C8 | 97.6° | 177.6° |
| N2 | C6 | C31 | C30 | 160.1° | 177.6° |
| N2 | C6 | C31 | H8 | 118.8° | 120.3° |
| N2 | C6 | C7 | H10 | 22.5° | 57.6° |
| N2 | C6 | C7 | H9 | 142.3° | 62.5° |
| N2 | C6 | C31 | H37 | 40.0° | 62.5° |
| N2 | C6 | C31 | H36 | 79.8° | 57.6° |
| C6 | C7 | C8 | H10 | 120.1° | 119.9° |
| C6 | C7 | C8 | H9 | 120.1° | 119.9° |
| C6 | C7 | C8 | N3 | 66.7° | 59.2° |
| C7 | C6 | C31 | C30 | 37.1° | 57.6° |
| C7 | C6 | C31 | H8 | 118.1° | 119.8° |
| C6 | C7 | H10 | H9 | 119.7° | 120.1° |
| C6 | C7 | C8 | H11 | 53.5° | 60.8° |
| C6 | C7 | C8 | H12 | 173.0° | 179.2° |
| C7 | C6 | C31 | H37 | 83.0° | 177.5° |
| C7 | C6 | C31 | H36 | 157.2° | 62.3° |
| C7 | C6 | N2 | H7 | 71.6° | 35.1° |
| C7 | C8 | N3 | H11 | 120.3° | 120.0° |
| C7 | C8 | N3 | H12 | 120.3° | 120.0° |
| C7 | C8 | N3 | C9 | 87.1° | 174.1° |
| C7 | C8 | N3 | C30 | 37.8° | 61.7° |
| C8 | C7 | C6 | C31 | 24.4° | 57.6° |
| C8 | C7 | C6 | H8 | 142.5° | 62.2° |
| C8 | C7 | H10 | H9 | 119.7° | 120.2° |
| C7 | C8 | H11 | H12 | 119.1° | 120.0° |
| C8 | N3 | C9 | C30 | 124.9° | 124.2° |
| C8 | N3 | C9 | C10 | 56.9° | 65.8° |
| C8 | N3 | C30 | C31 | 25.8° | 61.7° |
| N3 | C8 | C7 | H10 | 173.2° | 60.7° |
| N3 | C8 | C7 | H9 | 53.4° | 179.1° |
| N3 | C8 | H11 | H12 | 119.1° | 120.0° |
| C8 | N3 | C30 | H35 | 146.1° | 178.2° |
| C8 | N3 | C30 | H34 | 94.4° | 58.3° |
| C8 | N3 | C9 | H13 | 63.5° | 54.2° |
| C8 | N3 | C9 | H14 | 177.3° | 174.2° |
| N3 | C9 | C10 | H13 | 120.4° | 120.0° |
| N3 | C9 | C10 | H14 | 120.4° | 120.1° |
| N3 | C9 | C10 | N4 | 46.8° | 180.0° |
| C9 | N3 | C30 | C31 | 151.5° | 174.1° |
| C9 | N3 | C8 | H11 | 152.7° | 65.8° |
| C9 | N3 | C8 | H12 | 33.2° | 54.2° |
| N3 | C9 | C10 | H16 | 73.4° | 60.0° |
| N3 | C9 | C10 | H15 | 167.1° | 60.0° |
| C9 | N3 | C30 | H35 | 88.2° | 54.1° |
| C9 | N3 | C30 | H34 | 31.3° | 65.8° |
| N3 | C9 | H13 | H14 | 118.7° | 120.0° |
| C9 | C10 | N4 | H16 | 120.2° | 120.0° |
| C9 | C10 | N4 | H15 | 120.2° | 120.0° |
| C9 | C10 | N4 | C11 | 68.8° | 180.0° |
| C10 | C9 | N3 | C30 | 178.2° | 170.0° |
| C9 | C10 | H16 | H15 | 119.3° | 119.9° |
| C10 | C9 | H13 | H14 | 118.7° | 119.9° |
| C9 | C10 | N4 | H17 | 111.2° | 0.0° |
| C10 | N4 | C11 | H17 | 180.0° | 180.0° |
| C10 | N4 | C11 | O4 | 4.7° | 0.0° |
| C10 | N4 | C11 | C12 | 176.2° | 180.0° |
| N4 | C10 | H16 | H15 | 119.3° | 120.0° |
| N4 | C10 | C9 | H13 | 167.2° | 60.0° |
| N4 | C10 | C9 | H14 | 73.6° | 59.9° |
| N4 | C11 | O4 | C12 | 179.0° | 180.0° |
| N4 | C11 | C12 | C13 | 153.6° | 0.0° |
| N4 | C11 | C12 | C29 | 26.7° | 180.0° |
| C11 | N4 | C10 | H16 | 171.0° | 60.0° |
| C11 | N4 | C10 | H15 | 51.4° | 60.0° |
| O4 | C11 | C12 | C13 | 25.5° | 180.0° |
| O4 | C11 | C12 | C29 | 154.2° | 0.0° |
| O4 | C11 | N4 | H17 | 175.3° | 180.0° |
| C11 | C12 | C13 | C29 | 179.6° | 180.0° |
| C11 | C12 | C13 | C14 | 179.9° | 180.0° |
| C11 | C12 | C29 | C16 | 179.9° | 180.0° |
| C11 | C12 | C13 | H18 | 0.1° | 0.2° |
| C11 | C12 | C29 | H33 | 0.1° | 0.0° |
| C12 | C11 | N4 | H17 | 3.8° | 0.0° |
| C12 | C13 | C14 | H18 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.3° | 0.2° |
| C13 | C12 | C29 | C16 | 0.3° | 0.0° |
| C12 | C13 | C14 | H19 | 179.7° | 179.7° |
| C13 | C12 | C29 | H33 | 179.7° | 180.0° |
| C13 | C14 | C15 | H19 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.5° |
| C14 | C13 | C12 | C29 | 0.3° | 0.0° |
| C13 | C14 | C15 | H20 | 179.7° | 180.0° |
| C14 | C15 | C16 | H20 | 180.0° | 179.5° |
| C14 | C15 | C16 | C17 | 179.5° | 179.5° |
| C14 | C15 | C16 | C29 | 0.3° | 0.5° |
| C15 | C14 | C13 | H18 | 179.7° | 180.0° |
| C15 | C16 | C17 | C29 | 179.3° | 180.0° |
| C15 | C16 | C17 | C18 | 171.7° | 5.0° |
| C15 | C16 | C29 | C12 | 0.3° | 0.3° |
| C15 | C16 | C17 | N7 | 9.1° | 175.4° |
| C16 | C15 | C14 | H19 | 179.7° | 179.5° |
| C15 | C16 | C29 | H33 | 179.7° | 179.8° |
| C16 | C17 | C18 | N7 | 179.2° | 179.7° |
| C16 | C17 | C18 | N5 | 179.5° | 179.7° |
| C16 | C17 | N7 | C28 | 179.5° | 179.7° |
| C17 | C16 | C29 | C12 | 179.5° | 179.7° |
| C17 | C16 | C15 | H20 | 0.5° | 0.0° |
| C16 | C17 | C18 | H21 | 0.5° | 0.3° |
| C17 | C16 | C29 | H33 | 0.5° | 0.2° |
| C17 | C18 | N5 | H21 | 180.0° | 180.0° |
| C17 | C18 | N5 | C19 | 179.9° | 180.0° |
| C18 | C17 | N7 | C28 | 0.3° | 0.1° |
| C18 | C17 | C16 | C29 | 9.0° | 175.0° |
| C17 | C18 | N5 | C28 | 0.2° | 0.0° |
| C18 | N5 | C19 | C28 | 179.9° | 180.0° |
| C18 | N5 | C19 | C20 | 179.9° | 180.0° |
| C18 | N5 | C28 | C27 | 179.9° | 180.0° |
| C18 | N5 | C28 | N7 | 0.1° | 0.0° |
| N5 | C18 | C17 | N7 | 0.3° | 0.0° |
| C18 | N5 | C19 | H22 | 0.0° | 0.0° |
| N5 | C19 | C20 | H22 | 180.0° | 179.9° |
| N5 | C19 | C20 | C21 | 180.0° | 180.0° |
| N5 | C19 | C20 | C26 | 0.1° | 0.1° |
| C19 | N5 | C28 | C27 | 0.1° | 0.0° |
| C19 | N5 | C28 | N7 | 180.0° | 180.0° |
| C19 | N5 | C18 | H21 | 0.1° | 0.0° |
| C19 | C20 | C21 | C26 | 179.9° | 179.9° |
| C19 | C20 | C21 | O5 | 146.6° | 0.1° |
| C19 | C20 | C21 | N6 | 34.5° | 180.0° |
| C19 | C20 | C26 | C27 | 0.2° | 0.1° |
| C20 | C19 | N5 | C28 | 0.1° | 0.0° |
| C19 | C20 | C26 | H31 | 179.8° | 179.9° |
| C20 | C21 | O5 | N6 | 178.8° | 179.9° |
| C20 | C21 | N6 | C22 | 178.6° | 180.0° |
| C21 | C20 | C26 | C27 | 179.9° | 180.0° |
| C21 | C20 | C26 | H31 | 0.2° | 0.0° |
| C21 | C20 | C19 | H22 | 0.0° | 0.1° |
| C20 | C21 | N6 | H23 | 1.4° | 0.1° |
| O5 | C21 | N6 | C22 | 0.2° | 0.0° |
| O5 | C21 | C20 | C26 | 33.3° | 180.0° |
| O5 | C21 | N6 | H23 | 179.8° | 180.0° |
| C21 | N6 | C22 | H23 | 180.0° | 179.9° |
| C21 | N6 | C22 | C23 | 70.9° | 155.0° |
| N6 | C21 | C20 | C26 | 145.6° | 0.1° |
| C21 | N6 | C22 | C25 | 170.8° | 107.5° |
| C21 | N6 | C22 | H24 | 59.1° | 23.7° |
| N6 | C22 | C23 | C25 | 118.7° | 114.5° |
| N6 | C22 | C23 | H24 | 130.8° | 131.0° |
| N6 | C22 | C23 | C24 | 88.8° | 140.0° |
| N6 | C22 | C25 | C24 | 88.7° | 140.0° |
| N6 | C22 | C25 | H24 | 130.8° | 130.9° |
| N6 | C22 | C23 | H25 | 155.5° | 105.4° |
| N6 | C22 | C23 | H26 | 27.0° | 25.4° |
| N6 | C22 | C25 | H29 | 155.6° | 25.5° |
| N6 | C22 | C25 | H30 | 27.0° | 105.4° |
| C22 | C23 | C24 | H25 | 115.8° | 114.6° |
| C22 | C23 | C24 | H26 | 115.7° | 114.6° |
| C23 | C22 | C25 | C24 | 29.9° | 25.4° |
| C23 | C22 | C25 | H24 | 110.6° | 114.5° |
| C22 | C23 | C24 | H27 | 145.7° | 89.1° |
| C22 | C23 | C24 | H28 | 85.8° | 140.0° |
| C22 | C23 | H25 | H26 | 131.2° | 131.2° |
| C23 | C22 | C25 | H29 | 85.8° | 89.1° |
| C23 | C22 | C25 | H30 | 145.6° | 140.0° |
| C23 | C22 | N6 | H23 | 109.1° | 25.0° |
| C23 | C24 | C25 | H27 | 115.7° | 114.6° |
| C23 | C24 | C25 | H28 | 115.7° | 114.6° |
| C24 | C23 | C22 | H24 | 140.5° | 89.0° |
| C23 | C24 | H27 | H28 | 131.2° | 131.3° |
| C24 | C23 | H25 | H26 | 131.2° | 131.3° |
| C23 | C24 | C25 | H29 | 85.8° | 89.1° |
| C23 | C24 | C25 | H30 | 145.7° | 140.0° |
| C24 | C25 | C22 | H29 | 115.7° | 114.5° |
| C24 | C25 | C22 | H30 | 115.7° | 114.6° |
| C24 | C25 | C22 | H24 | 140.5° | 89.1° |
| C25 | C24 | H27 | H28 | 131.2° | 131.2° |
| C25 | C24 | C23 | H25 | 85.8° | 140.0° |
| C25 | C24 | C23 | H26 | 145.7° | 89.1° |
| C24 | C25 | H29 | H30 | 131.2° | 131.3° |
| C20 | C26 | C27 | H31 | 180.0° | 179.9° |
| C20 | C26 | C27 | C28 | 0.3° | 0.1° |
| C26 | C20 | C19 | H22 | 179.9° | 180.0° |
| C20 | C26 | C27 | H32 | 179.7° | 180.0° |
| C26 | C27 | C28 | H32 | 180.0° | 179.9° |
| C26 | C27 | C28 | N7 | 179.9° | 180.0° |
| C26 | C27 | C28 | N5 | 0.2° | 0.0° |
| C27 | C28 | N7 | N5 | 179.8° | 180.0° |
| C27 | C28 | N7 | C17 | 179.7° | 180.0° |
| C28 | C27 | C26 | H31 | 179.7° | 180.0° |
| N7 | C28 | C27 | H32 | 0.1° | 0.1° |
| C16 | C29 | C12 | H33 | 180.0° | 180.0° |
| C29 | C16 | C17 | N7 | 170.1° | 4.7° |
| C29 | C16 | C15 | H20 | 179.7° | 180.0° |
| N3 | C30 | C31 | H35 | 120.3° | 120.0° |
| N3 | C30 | C31 | H34 | 120.3° | 120.0° |
| N3 | C30 | C31 | C6 | 67.2° | 59.2° |
| C30 | N3 | C8 | H11 | 82.5° | 58.3° |
| C30 | N3 | C8 | H12 | 158.1° | 178.3° |
| N3 | C30 | H35 | H34 | 119.2° | 119.9° |
| N3 | C30 | C31 | H37 | 52.9° | 179.1° |
| N3 | C30 | C31 | H36 | 172.7° | 60.8° |
| C30 | N3 | C9 | H13 | 61.4° | 70.0° |
| C30 | N3 | C9 | H14 | 57.8° | 50.0° |
| C30 | C31 | C6 | H37 | 120.1° | 119.9° |
| C30 | C31 | C6 | H36 | 120.1° | 120.0° |
| C30 | C31 | C6 | H8 | 81.1° | 62.2° |
| C31 | C30 | H35 | H34 | 119.1° | 120.0° |
| C30 | C31 | H37 | H36 | 119.7° | 120.2° |
| N1 | C32 | C3 | C33 | 105.4° | 86.3° |
| N1 | C32 | C3 | H38 | 119.4° | 118.8° |
| N1 | C32 | C3 | H39 | 119.3° | 118.8° |
| C32 | N1 | C5 | H5 | 82.8° | 118.7° |
| C32 | N1 | C5 | H6 | 154.7° | 120.1° |
| N1 | C32 | H38 | H39 | 121.8° | 122.3° |
| C3 | C33 | O6 | N8 | 179.7° | 179.9° |
| C3 | C33 | N8 | C1 | 12.5° | 0.1° |
| C33 | C3 | C4 | H3 | 35.3° | 154.0° |
| C33 | C3 | C4 | H4 | 157.3° | 30.7° |
| C33 | C3 | C2 | H2 | 145.9° | 118.4° |
| C33 | C3 | C2 | H1 | 92.3° | 118.4° |
| C33 | C3 | C32 | H38 | 14.0° | 32.5° |
| C33 | C3 | C32 | H39 | 135.3° | 154.9° |
| C3 | C33 | N8 | H40 | 167.5° | 180.0° |
| O6 | C33 | N8 | C1 | 167.8° | 180.0° |
| O6 | C33 | C3 | C32 | 29.0° | 58.0° |
| O6 | C33 | N8 | H40 | 12.2° | 0.1° |
| C33 | N8 | C1 | H40 | 180.0° | 179.9° |
| N8 | C33 | C3 | C32 | 151.2° | 122.0° |
| N8 | C1 | C2 | H2 | 140.2° | 118.4° |
| N8 | C1 | C2 | H1 | 98.0° | 118.4° |
| C32 | C3 | C4 | H3 | 152.1° | 84.5° |
| C32 | C3 | C4 | H4 | 85.9° | 152.2° |
| C32 | C3 | C2 | H2 | 94.0° | 119.3° |
| C32 | C3 | C2 | H1 | 27.8° | 3.9° |
| C3 | C32 | H38 | H39 | 121.9° | 122.4° |
| C31 | C6 | C7 | H10 | 144.5° | 62.3° |
| C31 | C6 | C7 | H9 | 95.7° | 177.6° |
| C6 | C31 | C30 | H35 | 172.5° | 179.2° |
| C6 | C31 | C30 | H34 | 53.1° | 60.8° |
| C6 | C31 | H37 | H36 | 119.8° | 120.1° |
| C31 | C6 | N2 | H7 | 50.4° | 84.6° |
| C29 | C12 | C13 | H18 | 179.7° | 179.8° |
| C17 | N7 | C28 | N5 | 0.1° | 0.1° |
| N7 | C17 | C18 | H21 | 179.7° | 180.0° |
| C28 | N5 | C18 | H21 | 179.8° | 180.0° |
| C28 | N5 | C19 | H22 | 179.9° | 180.0° |
| N5 | C28 | C27 | H32 | 179.7° | 179.9° |
| C22 | C25 | C24 | H27 | 145.7° | 89.1° |
| C22 | C25 | C24 | H28 | 85.7° | 140.0° |
| C25 | C22 | C23 | H25 | 85.9° | 140.0° |
| C25 | C22 | C23 | H26 | 145.6° | 89.2° |
| C22 | C25 | H29 | H30 | 131.2° | 131.3° |
| C25 | C22 | N6 | H23 | 9.2° | 72.5° |
| H3 | C4 | C5 | H5 | 42.5° | 21.9° |
| H3 | C4 | C5 | H6 | 79.9° | 143.1° |
| H4 | C4 | C5 | H5 | 164.5° | 101.3° |
| H4 | C4 | C5 | H6 | 42.1° | 19.9° |
| H8 | C6 | C7 | H10 | 97.4° | 177.8° |
| H8 | C6 | C7 | H9 | 22.4° | 57.7° |
| H8 | C6 | C31 | H37 | 158.8° | 57.7° |
| H8 | C6 | C31 | H36 | 39.0° | 177.8° |
| H8 | C6 | N2 | H7 | 168.9° | 155.2° |
| H10 | C7 | C8 | H11 | 66.6° | 179.3° |
| H10 | C7 | C8 | H12 | 52.9° | 59.3° |
| H9 | C7 | C8 | H11 | 173.7° | 59.1° |
| H9 | C7 | C8 | H12 | 66.9° | 60.9° |
| H16 | C10 | C9 | H13 | 47.0° | 180.0° |
| H16 | C10 | C9 | H14 | 166.2° | 60.1° |
| H16 | C10 | N4 | H17 | 9.0° | 120.0° |
| H15 | C10 | C9 | H13 | 72.5° | 60.0° |
| H15 | C10 | C9 | H14 | 46.6° | 180.0° |
| H15 | C10 | N4 | H17 | 128.6° | 120.0° |
| H18 | C13 | C14 | H19 | 0.3° | 0.0° |
| H20 | C15 | C14 | H19 | 0.3° | 0.0° |
| H24 | C22 | C23 | H25 | 24.7° | 25.6° |
| H24 | C22 | C23 | H26 | 103.8° | 156.3° |
| H24 | C22 | C25 | H29 | 24.8° | 156.3° |
| H24 | C22 | C25 | H30 | 103.8° | 25.4° |
| H24 | C22 | N6 | H23 | 120.9° | 156.3° |
| H27 | C24 | C23 | H25 | 30.0° | 25.5° |
| H27 | C24 | C23 | H26 | 98.6° | 156.3° |
| H27 | C24 | C25 | H29 | 30.0° | 156.3° |
| H27 | C24 | C25 | H30 | 98.5° | 25.4° |
| H28 | C24 | C23 | H25 | 158.5° | 105.4° |
| H28 | C24 | C23 | H26 | 30.0° | 25.4° |
| H28 | C24 | C25 | H29 | 158.5° | 25.5° |
| H28 | C24 | C25 | H30 | 30.0° | 105.4° |
| H31 | C26 | C27 | H32 | 0.3° | 0.1° |
| H35 | C30 | C31 | H37 | 67.4° | 60.9° |
| H35 | C30 | C31 | H36 | 52.4° | 59.2° |
| H34 | C30 | C31 | H37 | 173.2° | 59.0° |
| H34 | C30 | C31 | H36 | 67.0° | 179.2° |
