P8U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C11 | doub | 1.21Å | 1.19Å | |
| C18 | C16 | sing | 1.53Å | 1.50Å | |
| C18 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | C17 | sing | 1.53Å | 1.56Å | |
| C16 | C15 | sing | 1.53Å | 1.55Å | |
| C11 | N3 | sing | 1.34Å | 1.48Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| N3 | C12 | sing | 1.47Å | 1.54Å | |
| C17 | C19 | sing | 1.53Å | 1.54Å | |
| C15 | O5 | sing | 1.45Å | 1.42Å | |
| C19 | C24 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.53Å | 1.55Å | |
| O1 | C1 | doub | 1.22Å | 1.19Å | |
| C23 | C22 | sing | 1.53Å | 1.54Å | |
| O5 | C1 | sing | 1.35Å | 1.41Å | |
| C10 | C9 | sing | 1.53Å | 1.57Å | |
| C10 | C13 | sing | 1.55Å | 1.50Å | |
| C1 | N1 | sing | 1.35Å | 1.45Å | |
| C12 | C13 | sing | 1.54Å | 1.57Å | |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C6 | C4 | sing | 1.53Å | 1.54Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| S1 | C14 | sing | 1.81Å | 1.81Å | |
| C2 | C7 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| N2 | C8 | sing | 1.47Å | 1.45Å | |
| N2 | C7 | sing | 1.35Å | 1.47Å | |
| C8 | C14 | sing | 1.53Å | 1.53Å | |
| C7 | O4 | doub | 1.21Å | 1.20Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C14 | O3 | sing | 1.43Å | 1.41Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| 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 | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C15 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C24 | H34 | sing | 1.09Å | 1.10Å | |
| C5 | H35 | sing | 1.09Å | 1.10Å | |
| C5 | H36 | sing | 1.09Å | 1.10Å | |
| C5 | H37 | sing | 1.09Å | 1.10Å | |
| N2 | H38 | sing | 0.97Å | 1.00Å | |
| N3 | H39 | sing | 0.97Å | 1.00Å | |
| O3 | H40 | sing | 0.97Å | 0.95Å | |
| S1 | O6 | doub | 1.42Å | 1.83Å | |
| S1 | O7 | sing | 1.52Å | 23.93Å | |
| S1 | O8 | sing | 1.52Å | 23.93Å | |
| O7 | H41 | sing | 0.97Å | 0.00Å | |
| O8 | H42 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C11 | N3 | 123.6° | 124.9° |
| O2 | C11 | C10 | 128.2° | 125.0° |
| C16 | C18 | C17 | 61.5° | 60.0° |
| C18 | C16 | C17 | 60.9° | 60.0° |
| C18 | C16 | C15 | 113.3° | 117.5° |
| C18 | C16 | H13 | 118.8° | 117.5° |
| C16 | C18 | H29 | 119.8° | 117.5° |
| C16 | C18 | H30 | 119.7° | 117.5° |
| C18 | C17 | C16 | 57.6° | 60.0° |
| C18 | C17 | C19 | 136.3° | 117.5° |
| C18 | C17 | H14 | 109.5° | 117.5° |
| C17 | C18 | H29 | 119.7° | 117.5° |
| C17 | C18 | H30 | 119.7° | 117.5° |
| C17 | C16 | C15 | 116.0° | 117.5° |
| C16 | C17 | C19 | 123.2° | 117.5° |
| C17 | C16 | H13 | 117.6° | 117.5° |
| C16 | C17 | H14 | 109.4° | 117.5° |
| C16 | C15 | O5 | 108.6° | 109.5° |
| C15 | C16 | H13 | 117.8° | 115.5° |
| C16 | C15 | H27 | 109.7° | 109.4° |
| C16 | C15 | H28 | 109.7° | 109.4° |
| N3 | C11 | C10 | 108.2° | 110.1° |
| C11 | N3 | C12 | 108.8° | 111.4° |
| C11 | N3 | H39 | 125.6° | 124.3° |
| C11 | C10 | C9 | 109.9° | 110.5° |
| C11 | C10 | C13 | 108.6° | 104.2° |
| C11 | C10 | H12 | 109.7° | 110.6° |
| N3 | C12 | C13 | 105.2° | 105.5° |
| N3 | C12 | H22 | 110.5° | 110.2° |
| N3 | C12 | H23 | 110.5° | 110.4° |
| C12 | N3 | H39 | 125.6° | 124.3° |
| C17 | C19 | C24 | 108.6° | 109.5° |
| C17 | C19 | C20 | 110.6° | 109.4° |
| C19 | C17 | H14 | 109.8° | 115.6° |
| C17 | C19 | H15 | 109.3° | 109.5° |
| C15 | O5 | C1 | 115.2° | 117.0° |
| O5 | C15 | H27 | 109.7° | 109.5° |
| O5 | C15 | H28 | 109.7° | 109.5° |
| C24 | C19 | C20 | 109.7° | 109.5° |
| C19 | C24 | C23 | 112.0° | 109.5° |
| C24 | C19 | H15 | 109.3° | 109.5° |
| C19 | C24 | H33 | 108.8° | 109.4° |
| C19 | C24 | H34 | 108.8° | 109.5° |
| C19 | C20 | C21 | 112.1° | 109.5° |
| C20 | C19 | H15 | 109.3° | 109.5° |
| C19 | C20 | H16 | 108.8° | 109.5° |
| C19 | C20 | H17 | 108.8° | 109.5° |
| C24 | C23 | C22 | 112.6° | 109.4° |
| C24 | C23 | H31 | 108.7° | 109.5° |
| C24 | C23 | H32 | 108.7° | 109.5° |
| C23 | C24 | H33 | 108.9° | 109.5° |
| C23 | C24 | H34 | 108.9° | 109.5° |
| O1 | C1 | O5 | 122.9° | 119.9° |
| O1 | C1 | N1 | 119.9° | 120.0° |
| C23 | C22 | C21 | 112.5° | 109.5° |
| C23 | C22 | H20 | 108.7° | 109.5° |
| C23 | C22 | H21 | 108.7° | 109.5° |
| C22 | C23 | H31 | 108.7° | 109.4° |
| C22 | C23 | H32 | 108.7° | 109.5° |
| O5 | C1 | N1 | 117.2° | 120.0° |
| C9 | C10 | C13 | 110.0° | 110.5° |
| C10 | C9 | C8 | 111.1° | 109.5° |
| C10 | C9 | H10 | 109.1° | 109.4° |
| C10 | C9 | H11 | 109.1° | 109.5° |
| C9 | C10 | H12 | 108.9° | 110.4° |
| C10 | C13 | C12 | 105.8° | 101.7° |
| C13 | C10 | H12 | 109.8° | 110.5° |
| C10 | C13 | H24 | 110.4° | 111.0° |
| C10 | C13 | H25 | 110.4° | 111.0° |
| C1 | N1 | C2 | 118.1° | 120.0° |
| C1 | N1 | H1 | 120.9° | 120.0° |
| C13 | C12 | H22 | 110.5° | 110.2° |
| C13 | C12 | H23 | 110.5° | 110.2° |
| C12 | C13 | H24 | 110.4° | 111.0° |
| C12 | C13 | H25 | 110.4° | 111.0° |
| C20 | C21 | C22 | 112.9° | 109.5° |
| C21 | C20 | H16 | 108.8° | 109.4° |
| C21 | C20 | H17 | 108.8° | 109.5° |
| C20 | C21 | H18 | 108.6° | 109.5° |
| C20 | C21 | H19 | 108.6° | 109.4° |
| C9 | C8 | N2 | 112.3° | 109.5° |
| C9 | C8 | C14 | 110.8° | 109.4° |
| C9 | C8 | H9 | 109.1° | 109.5° |
| C8 | C9 | H10 | 109.0° | 109.5° |
| C8 | C9 | H11 | 109.0° | 109.5° |
| C22 | C21 | H18 | 108.6° | 109.5° |
| C22 | C21 | H19 | 108.6° | 109.5° |
| C21 | C22 | H20 | 108.7° | 109.5° |
| C21 | C22 | H21 | 108.7° | 109.5° |
| C6 | C4 | C3 | 110.7° | 109.5° |
| C6 | C4 | C5 | 107.6° | 109.5° |
| C6 | C4 | H5 | 110.1° | 109.4° |
| C4 | C6 | H6 | 109.5° | 109.5° |
| C4 | C6 | H7 | 109.5° | 109.5° |
| C4 | C6 | H8 | 109.5° | 109.5° |
| N1 | C2 | C7 | 109.2° | 109.5° |
| N1 | C2 | C3 | 110.3° | 109.5° |
| C2 | N1 | H1 | 121.0° | 120.0° |
| N1 | C2 | H2 | 110.4° | 109.4° |
| S1 | C14 | C8 | 110.4° | 109.5° |
| S1 | C14 | O3 | 111.8° | 109.5° |
| S1 | C14 | H26 | 105.3° | 109.5° |
| C14 | S1 | O6 | 102.9° | 114.7° |
| C14 | S1 | O7 | 88.9° | 108.3° |
| C14 | S1 | O8 | 88.9° | 108.3° |
| C7 | C2 | C3 | 108.5° | 109.5° |
| C2 | C7 | N2 | 116.7° | 120.0° |
| C2 | C7 | O4 | 121.6° | 120.0° |
| C7 | C2 | H2 | 109.2° | 109.5° |
| C2 | C3 | C4 | 111.0° | 109.5° |
| C3 | C2 | H2 | 109.1° | 109.5° |
| C2 | C3 | H3 | 109.1° | 109.4° |
| C2 | C3 | H4 | 109.1° | 109.5° |
| C8 | N2 | C7 | 121.3° | 120.0° |
| N2 | C8 | C14 | 104.9° | 109.5° |
| N2 | C8 | H9 | 110.4° | 109.5° |
| C8 | N2 | H38 | 119.3° | 120.0° |
| N2 | C7 | O4 | 121.7° | 120.0° |
| C7 | N2 | H38 | 119.3° | 120.0° |
| C8 | C14 | O3 | 111.1° | 109.5° |
| C14 | C8 | H9 | 109.3° | 109.5° |
| C8 | C14 | H26 | 108.2° | 109.4° |
| C3 | C4 | C5 | 108.5° | 109.5° |
| C4 | C3 | H3 | 109.1° | 109.4° |
| C4 | C3 | H4 | 109.1° | 109.5° |
| C3 | C4 | H5 | 109.9° | 109.5° |
| C5 | C4 | H5 | 109.9° | 109.5° |
| C4 | C5 | H35 | 109.5° | 109.4° |
| C4 | C5 | H36 | 109.5° | 109.5° |
| C4 | C5 | H37 | 109.5° | 109.5° |
| O3 | C14 | H26 | 109.8° | 109.5° |
| C14 | O3 | H40 | 109.5° | 114.0° |
| H3 | C3 | H4 | 109.4° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.4° |
| H6 | C6 | H8 | 109.5° | 109.4° |
| H7 | C6 | H8 | 109.5° | 109.4° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.4° | 109.5° |
| H18 | C21 | H19 | 109.5° | 109.4° |
| H20 | C22 | H21 | 109.5° | 109.5° |
| H22 | C12 | H23 | 109.5° | 110.2° |
| H24 | C13 | H25 | 109.5° | 110.9° |
| H27 | C15 | H28 | 109.5° | 109.5° |
| H29 | C18 | H30 | 109.5° | 115.6° |
| H31 | C23 | H32 | 109.5° | 109.5° |
| H33 | C24 | H34 | 109.4° | 109.5° |
| H35 | C5 | H36 | 109.5° | 109.4° |
| H35 | C5 | H37 | 109.5° | 109.5° |
| H36 | C5 | H37 | 109.4° | 109.5° |
| O6 | S1 | O7 | 54.8° | 108.3° |
| O6 | S1 | O8 | 54.8° | 108.3° |
| O7 | S1 | O8 | NaN° | 108.7° |
| S1 | O7 | H41 | 90.0° | 114.0° |
| S1 | O8 | H42 | 90.0° | 114.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C11 | N3 | C10 | 179.8° | 180.0° |
| O2 | C11 | N3 | C12 | 180.0° | 179.6° |
| O2 | C11 | C10 | C9 | 48.0° | 45.1° |
| O2 | C11 | C10 | C13 | 168.4° | 163.7° |
| O2 | C11 | C10 | H12 | 71.6° | 77.5° |
| O2 | C11 | N3 | H39 | 0.0° | 0.3° |
| C16 | C18 | C17 | H29 | 109.9° | 107.5° |
| C16 | C18 | C17 | H30 | 109.9° | 107.4° |
| C18 | C16 | C17 | C15 | 103.4° | 107.5° |
| C18 | C16 | C17 | H13 | 109.3° | 107.5° |
| C18 | C16 | C15 | H13 | 145.1° | 145.7° |
| C16 | C18 | C17 | C19 | 106.0° | 107.5° |
| C18 | C16 | C15 | O5 | 152.7° | 116.4° |
| C16 | C18 | C17 | H14 | 101.1° | 107.5° |
| C18 | C16 | C15 | H27 | 32.8° | 123.6° |
| C18 | C16 | C15 | H28 | 87.4° | 3.6° |
| C16 | C18 | H29 | H30 | 143.9° | 145.6° |
| C18 | C17 | C19 | H14 | 152.9° | 145.7° |
| C18 | C17 | C19 | C24 | 76.4° | 111.4° |
| C18 | C17 | C19 | C20 | 163.2° | 128.6° |
| C18 | C17 | C19 | H15 | 42.8° | 8.6° |
| C17 | C18 | H29 | H30 | 143.9° | 145.7° |
| C17 | C16 | C15 | H13 | 147.2° | 145.6° |
| C16 | C17 | C19 | H14 | 131.1° | 145.7° |
| C17 | C16 | C15 | O5 | 85.0° | 175.0° |
| C16 | C17 | C19 | C24 | 152.4° | 180.0° |
| C16 | C17 | C19 | C20 | 87.1° | 60.0° |
| C16 | C17 | C19 | H15 | 33.3° | 60.0° |
| C17 | C16 | C15 | H27 | 34.9° | 55.0° |
| C17 | C16 | C15 | H28 | 155.2° | 65.0° |
| C15 | C16 | C17 | C19 | 129.1° | 145.0° |
| C16 | C15 | O5 | H27 | 119.9° | 120.0° |
| C16 | C15 | O5 | H28 | 119.9° | 120.0° |
| C16 | C15 | O5 | C1 | 140.4° | 180.0° |
| C15 | C16 | C17 | H14 | 2.2° | 0.0° |
| C16 | C15 | H27 | H28 | 120.4° | 120.0° |
| C15 | C16 | C18 | H29 | 142.3° | 145.0° |
| C15 | C16 | C18 | H30 | 2.0° | 0.0° |
| C11 | N3 | C12 | H39 | 180.0° | 179.9° |
| N3 | C11 | C10 | C9 | 132.1° | 134.9° |
| N3 | C11 | C10 | C13 | 11.7° | 16.2° |
| C11 | N3 | C12 | C13 | 10.8° | 17.1° |
| N3 | C11 | C10 | H12 | 108.2° | 102.5° |
| C11 | N3 | C12 | H22 | 108.6° | 136.0° |
| C11 | N3 | C12 | H23 | 130.1° | 102.0° |
| C10 | C11 | N3 | C12 | 0.2° | 0.5° |
| C11 | C10 | C9 | C13 | 119.6° | 114.8° |
| C11 | C10 | C9 | H12 | 120.1° | 122.7° |
| C11 | C10 | C13 | H12 | 119.9° | 118.8° |
| C11 | C10 | C13 | C12 | 18.1° | 24.8° |
| C11 | C10 | C9 | C8 | 179.9° | 179.9° |
| C11 | C10 | C9 | H10 | 59.7° | 59.9° |
| C11 | C10 | C9 | H11 | 59.8° | 60.1° |
| C11 | C10 | C13 | H24 | 101.3° | 93.3° |
| C11 | C10 | C13 | H25 | 137.6° | 142.9° |
| C10 | C11 | N3 | H39 | 179.8° | 179.7° |
| N3 | C12 | C13 | C10 | 17.5° | 25.5° |
| N3 | C12 | C13 | H22 | 119.3° | 119.0° |
| N3 | C12 | C13 | H23 | 119.3° | 119.2° |
| N3 | C12 | H22 | H23 | 122.0° | 122.1° |
| N3 | C12 | C13 | H24 | 101.9° | 92.7° |
| N3 | C12 | C13 | H25 | 136.9° | 143.5° |
| C17 | C19 | C24 | C20 | 121.0° | 119.9° |
| C17 | C19 | C24 | H15 | 119.2° | 120.1° |
| C17 | C19 | C20 | H15 | 120.4° | 120.0° |
| C17 | C19 | C24 | C23 | 178.3° | 180.0° |
| C17 | C19 | C20 | C21 | 176.3° | 180.0° |
| C19 | C17 | C16 | H13 | 18.2° | 0.1° |
| C17 | C19 | C20 | H16 | 55.9° | 60.0° |
| C17 | C19 | C20 | H17 | 63.3° | 60.0° |
| C19 | C17 | C18 | H29 | 3.9° | 0.0° |
| C19 | C17 | C18 | H30 | 144.1° | 145.1° |
| C17 | C19 | C24 | H33 | 61.3° | 60.1° |
| C17 | C19 | C24 | H34 | 57.9° | 60.0° |
| C15 | O5 | C1 | O1 | 4.9° | 0.0° |
| C15 | O5 | C1 | N1 | 175.2° | 180.0° |
| O5 | C15 | C16 | H13 | 62.2° | 29.4° |
| O5 | C15 | H27 | H28 | 120.4° | 120.0° |
| C24 | C19 | C20 | H15 | 119.8° | 120.0° |
| C19 | C24 | C23 | H33 | 120.4° | 119.9° |
| C19 | C24 | C23 | H34 | 120.4° | 120.0° |
| C19 | C24 | C23 | C22 | 54.3° | 60.0° |
| C24 | C19 | C20 | C21 | 56.5° | 60.0° |
| C24 | C19 | C17 | H14 | 76.5° | 34.2° |
| C24 | C19 | C20 | H16 | 63.9° | 60.0° |
| C24 | C19 | C20 | H17 | 176.9° | 180.0° |
| C19 | C24 | C23 | H31 | 66.2° | 180.0° |
| C19 | C24 | C23 | H32 | 174.8° | 59.9° |
| C19 | C24 | H33 | H34 | 118.8° | 120.0° |
| C20 | C19 | C24 | C23 | 57.3° | 60.1° |
| C19 | C20 | C21 | H16 | 120.4° | 120.0° |
| C19 | C20 | C21 | H17 | 120.4° | 120.0° |
| C19 | C20 | C21 | C22 | 53.0° | 60.0° |
| C20 | C19 | C17 | H14 | 43.9° | 85.7° |
| C19 | C20 | H16 | H17 | 118.8° | 120.0° |
| C19 | C20 | C21 | H18 | 173.5° | 180.0° |
| C19 | C20 | C21 | H19 | 67.5° | 60.0° |
| C20 | C19 | C24 | H33 | 177.7° | 180.0° |
| C20 | C19 | C24 | H34 | 63.1° | 60.0° |
| C24 | C23 | C22 | H31 | 120.4° | 119.9° |
| C24 | C23 | C22 | H32 | 120.5° | 120.0° |
| C24 | C23 | C22 | C21 | 49.3° | 60.0° |
| C23 | C24 | C19 | H15 | 62.6° | 59.9° |
| C24 | C23 | C22 | H20 | 169.8° | 60.0° |
| C24 | C23 | C22 | H21 | 71.1° | 180.0° |
| C24 | C23 | H31 | H32 | 118.6° | 120.1° |
| C23 | C24 | H33 | H34 | 118.9° | 120.1° |
| O1 | C1 | O5 | N1 | 179.9° | 179.9° |
| O1 | C1 | N1 | C2 | 11.9° | 5.1° |
| O1 | C1 | N1 | H1 | 168.1° | 174.7° |
| C23 | C22 | C21 | C20 | 48.7° | 60.0° |
| C23 | C22 | C21 | H20 | 120.5° | 120.0° |
| C23 | C22 | C21 | H21 | 120.4° | 120.0° |
| C23 | C22 | C21 | H18 | 169.2° | 180.0° |
| C23 | C22 | C21 | H19 | 71.8° | 60.0° |
| C23 | C22 | H20 | H21 | 118.6° | 120.0° |
| C22 | C23 | H31 | H32 | 118.6° | 120.0° |
| C22 | C23 | C24 | H33 | 174.7° | 179.9° |
| C22 | C23 | C24 | H34 | 66.1° | 60.0° |
| O5 | C1 | N1 | C2 | 168.2° | 175.0° |
| O5 | C1 | N1 | H1 | 11.8° | 5.2° |
| C1 | O5 | C15 | H27 | 99.7° | 60.0° |
| C1 | O5 | C15 | H28 | 20.6° | 60.0° |
| C9 | C10 | C13 | H12 | 119.8° | 122.5° |
| C9 | C10 | C13 | C12 | 138.5° | 143.5° |
| C10 | C9 | C8 | H10 | 120.2° | 120.0° |
| C10 | C9 | C8 | H11 | 120.3° | 120.0° |
| C10 | C9 | C8 | N2 | 65.6° | 61.9° |
| C10 | C9 | C8 | C14 | 177.5° | 178.1° |
| C10 | C9 | C8 | H9 | 57.1° | 58.1° |
| C10 | C9 | H10 | H11 | 119.3° | 120.0° |
| C9 | C10 | C13 | H24 | 19.0° | 25.4° |
| C9 | C10 | C13 | H25 | 102.1° | 98.4° |
| C10 | C13 | C12 | H24 | 119.4° | 118.1° |
| C10 | C13 | C12 | H25 | 119.4° | 118.1° |
| C13 | C10 | C9 | C8 | 60.4° | 65.3° |
| C13 | C10 | C9 | H10 | 59.9° | 174.6° |
| C13 | C10 | C9 | H11 | 179.4° | 54.7° |
| C10 | C13 | C12 | H22 | 101.8° | 144.4° |
| C10 | C13 | C12 | H23 | 136.9° | 93.7° |
| C10 | C13 | H24 | H25 | 121.7° | 123.8° |
| C1 | N1 | C2 | H1 | 180.0° | 179.8° |
| C1 | N1 | C2 | C7 | 55.1° | 158.0° |
| C1 | N1 | C2 | C3 | 174.3° | 82.0° |
| C1 | N1 | C2 | H2 | 65.0° | 38.0° |
| C12 | C13 | C10 | H12 | 101.8° | 94.0° |
| C13 | C12 | H22 | H23 | 122.0° | 121.9° |
| C12 | C13 | H24 | H25 | 121.7° | 123.9° |
| C13 | C12 | N3 | H39 | 169.3° | 163.0° |
| C20 | C21 | C22 | H18 | 120.5° | 120.0° |
| C20 | C21 | C22 | H19 | 120.5° | 120.0° |
| C21 | C20 | C19 | H15 | 63.3° | 60.0° |
| C21 | C20 | H16 | H17 | 118.8° | 120.0° |
| C20 | C21 | H18 | H19 | 118.4° | 120.0° |
| C20 | C21 | C22 | H20 | 169.2° | 60.0° |
| C20 | C21 | C22 | H21 | 71.7° | 180.0° |
| C9 | C8 | C14 | S1 | 63.2° | 65.7° |
| C9 | C8 | N2 | C14 | 120.3° | 119.9° |
| C9 | C8 | N2 | H9 | 122.0° | 120.0° |
| C9 | C8 | N2 | C7 | 117.7° | 151.4° |
| C9 | C8 | C14 | H9 | 120.3° | 120.0° |
| C9 | C8 | C14 | O3 | 61.5° | 174.3° |
| C8 | C9 | H10 | H11 | 119.2° | 120.0° |
| C8 | C9 | C10 | H12 | 60.0° | 57.2° |
| C9 | C8 | C14 | H26 | 177.9° | 54.3° |
| C9 | C8 | N2 | H38 | 62.3° | 28.6° |
| C22 | C21 | C20 | H16 | 67.4° | 60.0° |
| C22 | C21 | C20 | H17 | 173.4° | 180.0° |
| C22 | C21 | H18 | H19 | 118.4° | 120.0° |
| C21 | C22 | H20 | H21 | 118.6° | 120.0° |
| C21 | C22 | C23 | H31 | 71.1° | 180.0° |
| C21 | C22 | C23 | H32 | 169.8° | 60.0° |
| C6 | C4 | C3 | C2 | 65.8° | 66.5° |
| C6 | C4 | C3 | C5 | 117.9° | 120.0° |
| C6 | C4 | C3 | H5 | 121.9° | 120.0° |
| C6 | C4 | C5 | H5 | 119.9° | 120.0° |
| C6 | C4 | C3 | H3 | 174.0° | 53.5° |
| C6 | C4 | C3 | H4 | 54.5° | 173.5° |
| C4 | C6 | H6 | H7 | 120.0° | 120.1° |
| C4 | C6 | H6 | H8 | 120.0° | 120.0° |
| C4 | C6 | H7 | H8 | 120.0° | 120.1° |
| C6 | C4 | C5 | H35 | 180.0° | 179.9° |
| C6 | C4 | C5 | H36 | 60.0° | 60.0° |
| C6 | C4 | C5 | H37 | 60.0° | 60.0° |
| N1 | C2 | C7 | C3 | 120.3° | 120.0° |
| N1 | C2 | C7 | H2 | 120.8° | 120.0° |
| N1 | C2 | C3 | H2 | 121.5° | 120.0° |
| N1 | C2 | C7 | N2 | 140.0° | 172.9° |
| N1 | C2 | C7 | O4 | 39.6° | 7.1° |
| N1 | C2 | C3 | C4 | 57.2° | 172.9° |
| N1 | C2 | C3 | H3 | 63.0° | 52.9° |
| N1 | C2 | C3 | H4 | 177.5° | 67.1° |
| S1 | C14 | C8 | N2 | 58.1° | 174.3° |
| S1 | C14 | C8 | O3 | 124.6° | 120.0° |
| S1 | C14 | C8 | H26 | 114.7° | 120.0° |
| S1 | C14 | O3 | H26 | 116.5° | 120.0° |
| S1 | C14 | C8 | H9 | 176.6° | 54.3° |
| S1 | C14 | O3 | H40 | 180.0° | 180.0° |
| C14 | S1 | O6 | O7 | 79.4° | 121.1° |
| C14 | S1 | O6 | O8 | 79.4° | 121.1° |
| C14 | S1 | O7 | O8 | 90.0° | 117.5° |
| C14 | S1 | O7 | H41 | 90.0° | 55.1° |
| C14 | S1 | O8 | H42 | 90.0° | 180.0° |
| C7 | C2 | C3 | H2 | 118.9° | 120.0° |
| C2 | C7 | N2 | C8 | 178.9° | 176.0° |
| C2 | C7 | N2 | O4 | 179.7° | 180.0° |
| C7 | C2 | C3 | C4 | 176.9° | 67.1° |
| C7 | C2 | N1 | H1 | 124.9° | 21.8° |
| C7 | C2 | C3 | H3 | 56.6° | 172.9° |
| C7 | C2 | C3 | H4 | 62.9° | 52.9° |
| C2 | C7 | N2 | H38 | 1.1° | 3.9° |
| C3 | C2 | C7 | N2 | 99.6° | 67.1° |
| C3 | C2 | C7 | O4 | 80.7° | 112.9° |
| C2 | C3 | C4 | H3 | 120.3° | 119.9° |
| C2 | C3 | C4 | H4 | 120.2° | 120.0° |
| C2 | C3 | C4 | C5 | 176.4° | 173.5° |
| C3 | C2 | N1 | H1 | 5.7° | 98.2° |
| C2 | C3 | H3 | H4 | 119.3° | 120.0° |
| C2 | C3 | C4 | H5 | 56.1° | 53.5° |
| C8 | N2 | C7 | H38 | 180.0° | 179.9° |
| N2 | C8 | C14 | H9 | 118.4° | 120.0° |
| C8 | N2 | C7 | O4 | 1.4° | 4.0° |
| N2 | C8 | C14 | O3 | 177.2° | 54.3° |
| N2 | C8 | C9 | H10 | 174.1° | 58.1° |
| N2 | C8 | C9 | H11 | 54.6° | 178.1° |
| N2 | C8 | C14 | H26 | 56.6° | 65.7° |
| C7 | N2 | C8 | C14 | 121.9° | 88.6° |
| N2 | C7 | C2 | H2 | 19.2° | 52.9° |
| C7 | N2 | C8 | H9 | 4.3° | 31.4° |
| C8 | C14 | O3 | H26 | 119.7° | 120.0° |
| C14 | C8 | C9 | H10 | 57.3° | 61.9° |
| C14 | C8 | C9 | H11 | 62.2° | 58.1° |
| C14 | C8 | N2 | H38 | 58.1° | 91.3° |
| C8 | C14 | O3 | H40 | 56.2° | 60.0° |
| C8 | C14 | S1 | O6 | 167.8° | 170.1° |
| C8 | C14 | S1 | O7 | 114.4° | 49.0° |
| C8 | C14 | S1 | O8 | 114.4° | 68.8° |
| O4 | C7 | C2 | H2 | 160.5° | 127.1° |
| O4 | C7 | N2 | H38 | 178.6° | 176.1° |
| C3 | C4 | C5 | H5 | 120.2° | 120.0° |
| C4 | C3 | C2 | H2 | 64.2° | 52.9° |
| C4 | C3 | H3 | H4 | 119.3° | 120.1° |
| C3 | C4 | C6 | H6 | 180.0° | 64.3° |
| C3 | C4 | C6 | H7 | 60.0° | 175.7° |
| C3 | C4 | C6 | H8 | 60.0° | 55.7° |
| C3 | C4 | C5 | H35 | 60.2° | 60.0° |
| C3 | C4 | C5 | H36 | 59.9° | 179.9° |
| C3 | C4 | C5 | H37 | 179.8° | 60.0° |
| C5 | C4 | C3 | H3 | 56.1° | 66.5° |
| C5 | C4 | C3 | H4 | 63.4° | 53.5° |
| C5 | C4 | C6 | H6 | 61.6° | 55.8° |
| C5 | C4 | C6 | H7 | 58.4° | 64.2° |
| C5 | C4 | C6 | H8 | 178.4° | 175.7° |
| C4 | C5 | H35 | H36 | 120.0° | 120.0° |
| C4 | C5 | H35 | H37 | 120.0° | 120.0° |
| C4 | C5 | H36 | H37 | 120.0° | 120.0° |
| O3 | C14 | C8 | H9 | 58.8° | 65.7° |
| O3 | C14 | S1 | O6 | 43.6° | 50.1° |
| O3 | C14 | S1 | O7 | 9.8° | 71.0° |
| O3 | C14 | S1 | O8 | 9.8° | 171.2° |
| H1 | N1 | C2 | H2 | 115.0° | 141.8° |
| H2 | C2 | C3 | H3 | 175.5° | 67.0° |
| H2 | C2 | C3 | H4 | 56.0° | 173.0° |
| H3 | C3 | C4 | H5 | 64.1° | 173.5° |
| H4 | C3 | C4 | H5 | 176.4° | 66.5° |
| H5 | C4 | C6 | H6 | 58.2° | 175.7° |
| H5 | C4 | C6 | H7 | 178.2° | 55.7° |
| H5 | C4 | C6 | H8 | 61.8° | 64.3° |
| H5 | C4 | C5 | H35 | 60.1° | 60.0° |
| H5 | C4 | C5 | H36 | 179.9° | 59.9° |
| H5 | C4 | C5 | H37 | 59.9° | 180.0° |
| H6 | C6 | H7 | H8 | 120.0° | 119.9° |
| H9 | C8 | C9 | H10 | 63.1° | 178.1° |
| H9 | C8 | C9 | H11 | 177.4° | 61.9° |
| H9 | C8 | C14 | H26 | 61.8° | 174.3° |
| H9 | C8 | N2 | H38 | 175.7° | 148.7° |
| H10 | C9 | C10 | H12 | 179.8° | 62.8° |
| H11 | C9 | C10 | H12 | 60.3° | 177.2° |
| H12 | C10 | C13 | H24 | 138.8° | 147.9° |
| H12 | C10 | C13 | H25 | 17.7° | 24.1° |
| H13 | C16 | C17 | H14 | 149.4° | 145.0° |
| H13 | C16 | C15 | H27 | 177.9° | 90.6° |
| H13 | C16 | C15 | H28 | 57.7° | 149.4° |
| H13 | C16 | C18 | H29 | 2.5° | 0.0° |
| H13 | C16 | C18 | H30 | 142.8° | 145.0° |
| H14 | C17 | C19 | H15 | 164.3° | 154.3° |
| H14 | C17 | C18 | H29 | 149.0° | 145.0° |
| H14 | C17 | C18 | H30 | 8.8° | 0.1° |
| H15 | C19 | C20 | H16 | 176.3° | 180.0° |
| H15 | C19 | C20 | H17 | 57.1° | 60.0° |
| H15 | C19 | C24 | H33 | 57.8° | 60.0° |
| H15 | C19 | C24 | H34 | 177.0° | 180.0° |
| H16 | C20 | C21 | H18 | 53.1° | 60.0° |
| H16 | C20 | C21 | H19 | 172.1° | 180.0° |
| H17 | C20 | C21 | H18 | 66.1° | 59.9° |
| H17 | C20 | C21 | H19 | 52.9° | 60.0° |
| H18 | C21 | C22 | H20 | 70.3° | 60.0° |
| H18 | C21 | C22 | H21 | 48.8° | 60.0° |
| H19 | C21 | C22 | H20 | 48.6° | 180.0° |
| H19 | C21 | C22 | H21 | 167.7° | 60.0° |
| H20 | C22 | C23 | H31 | 49.3° | 60.0° |
| H20 | C22 | C23 | H32 | 69.7° | 180.0° |
| H21 | C22 | C23 | H31 | 168.4° | 60.0° |
| H21 | C22 | C23 | H32 | 49.4° | 60.0° |
| H22 | C12 | C13 | H24 | 138.8° | 26.3° |
| H22 | C12 | C13 | H25 | 17.6° | 97.5° |
| H22 | C12 | N3 | H39 | 71.4° | 44.1° |
| H23 | C12 | C13 | H24 | 17.4° | 148.2° |
| H23 | C12 | C13 | H25 | 103.7° | 24.4° |
| H23 | C12 | N3 | H39 | 49.9° | 77.9° |
| H26 | C14 | O3 | H40 | 63.5° | 60.0° |
| H26 | C14 | S1 | O6 | 75.6° | 70.0° |
| H26 | C14 | S1 | O7 | 129.0° | 168.9° |
| H26 | C14 | S1 | O8 | 129.0° | 51.2° |
| H31 | C23 | C24 | H33 | 54.2° | 60.1° |
| H31 | C23 | C24 | H34 | 173.5° | 60.0° |
| H32 | C23 | C24 | H33 | 64.9° | 59.9° |
| H32 | C23 | C24 | H34 | 54.4° | 180.0° |
| H35 | C5 | H36 | H37 | 120.0° | 120.0° |
| O6 | S1 | O7 | O8 | 90.0° | 117.5° |
| O6 | S1 | O7 | H41 | 90.0° | 179.9° |
| O6 | S1 | O8 | H42 | 90.0° | 55.0° |
| O7 | S1 | O8 | H42 | 90.0° | 62.5° |
| O8 | S1 | O7 | H41 | 90.0° | 62.4° |
