YMM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C11 | doub | 1.21Å | 1.24Å | |
| C11 | N3 | sing | 1.34Å | 1.33Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| N3 | C12 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C10 | C13 | sing | 1.55Å | 1.52Å | |
| O3 | C14 | sing | 1.43Å | 1.41Å | |
| C14 | C8 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.54Å | 1.52Å | |
| C8 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C7 | sing | 1.35Å | 1.34Å | |
| O1 | C1 | doub | 1.22Å | 1.22Å | |
| C7 | C2 | sing | 1.51Å | 1.52Å | |
| C7 | O4 | doub | 1.21Å | 1.23Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C1 | O5 | sing | 1.35Å | 1.35Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C18 | sing | 1.53Å | 1.52Å | |
| C15 | C23 | sing | 1.53Å | 1.51Å | |
| C15 | O5 | sing | 1.45Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | S1 | sing | 1.81Å | 1.07Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C3 | H26 | sing | 1.09Å | 1.10Å | |
| C3 | H27 | sing | 1.09Å | 1.10Å | |
| C4 | H28 | sing | 1.09Å | 1.10Å | |
| C5 | H29 | sing | 1.09Å | 1.10Å | |
| C5 | H30 | sing | 1.09Å | 1.10Å | |
| C5 | H31 | sing | 1.09Å | 1.10Å | |
| C6 | H32 | sing | 1.09Å | 1.10Å | |
| C6 | H33 | sing | 1.09Å | 1.10Å | |
| C6 | H34 | sing | 1.09Å | 1.10Å | |
| C8 | H35 | sing | 1.09Å | 1.10Å | |
| C9 | H36 | sing | 1.09Å | 1.10Å | |
| C9 | H37 | sing | 1.09Å | 1.10Å | |
| N1 | H38 | sing | 0.97Å | 1.00Å | |
| N2 | H39 | sing | 0.97Å | 1.00Å | |
| N3 | H40 | sing | 0.97Å | 1.00Å | |
| O3 | H41 | sing | 0.97Å | 0.95Å | |
| S1 | O6 | doub | 1.42Å | 20.82Å | |
| S1 | O7 | doub | 1.42Å | 20.82Å | |
| S1 | O8 | sing | 1.52Å | 20.82Å | |
| O8 | H6 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C11 | N3 | 125.8° | 124.9° |
| O2 | C11 | C10 | 125.6° | 124.9° |
| N3 | C11 | C10 | 108.6° | 110.1° |
| C11 | N3 | C12 | 113.1° | 111.3° |
| C11 | N3 | H40 | 123.4° | 124.3° |
| C11 | C10 | C9 | 114.5° | 110.6° |
| C11 | C10 | C13 | 102.9° | 104.2° |
| C11 | C10 | H1 | 107.9° | 110.5° |
| N3 | C12 | C13 | 102.0° | 105.5° |
| N3 | C12 | H2 | 111.3° | 110.2° |
| N3 | C12 | H3 | 111.3° | 110.4° |
| C12 | N3 | H40 | 123.4° | 124.3° |
| C10 | C9 | C8 | 112.2° | 109.4° |
| C9 | C10 | C13 | 115.4° | 110.5° |
| C9 | C10 | H1 | 107.8° | 110.5° |
| C10 | C9 | H36 | 108.8° | 109.5° |
| C10 | C9 | H37 | 108.8° | 109.5° |
| C9 | C8 | C14 | 113.0° | 109.5° |
| C9 | C8 | N2 | 110.2° | 109.5° |
| C9 | C8 | H35 | 107.6° | 109.5° |
| C8 | C9 | H36 | 108.8° | 109.5° |
| C8 | C9 | H37 | 108.8° | 109.4° |
| C10 | C13 | C12 | 104.0° | 101.8° |
| C13 | C10 | H1 | 107.8° | 110.5° |
| C10 | C13 | H4 | 110.8° | 110.9° |
| C10 | C13 | H5 | 110.8° | 111.0° |
| O3 | C14 | C8 | 111.2° | 109.5° |
| O3 | C14 | S1 | 110.0° | 109.5° |
| O3 | C14 | H7 | 107.1° | 109.4° |
| C14 | O3 | H41 | 109.5° | 114.0° |
| C14 | C8 | N2 | 109.9° | 109.5° |
| C8 | C14 | S1 | 109.9° | 109.5° |
| C8 | C14 | H7 | 105.8° | 109.5° |
| C14 | C8 | H35 | 107.7° | 109.4° |
| C13 | C12 | H2 | 111.3° | 110.2° |
| C13 | C12 | H3 | 111.3° | 110.2° |
| C12 | C13 | H4 | 110.8° | 111.0° |
| C12 | C13 | H5 | 110.8° | 111.0° |
| C8 | N2 | C7 | 123.0° | 120.0° |
| N2 | C8 | H35 | 108.4° | 109.5° |
| C8 | N2 | H39 | 118.5° | 120.0° |
| N2 | C7 | C2 | 116.5° | 120.0° |
| N2 | C7 | O4 | 123.1° | 120.0° |
| C7 | N2 | H39 | 118.5° | 120.0° |
| O1 | C1 | N1 | 126.5° | 120.0° |
| O1 | C1 | O5 | 125.3° | 120.0° |
| C2 | C7 | O4 | 120.4° | 120.0° |
| C7 | C2 | N1 | 112.0° | 109.5° |
| C7 | C2 | C3 | 111.3° | 109.5° |
| C7 | C2 | H16 | 107.8° | 109.5° |
| C5 | C4 | C3 | 110.7° | 109.5° |
| C5 | C4 | C6 | 110.4° | 109.5° |
| C5 | C4 | H28 | 108.2° | 109.4° |
| C4 | C5 | H29 | 109.5° | 109.4° |
| C4 | C5 | H30 | 109.5° | 109.5° |
| C4 | C5 | H31 | 109.5° | 109.5° |
| N1 | C2 | C3 | 109.0° | 109.4° |
| C2 | N1 | C1 | 122.2° | 120.0° |
| N1 | C2 | H16 | 108.8° | 109.5° |
| C2 | N1 | H38 | 118.9° | 120.0° |
| C2 | C3 | C4 | 114.2° | 109.5° |
| C3 | C2 | H16 | 107.8° | 109.4° |
| C2 | C3 | H26 | 108.3° | 109.5° |
| C2 | C3 | H27 | 108.3° | 109.5° |
| N1 | C1 | O5 | 108.2° | 120.0° |
| C1 | N1 | H38 | 118.9° | 120.0° |
| C1 | O5 | C15 | 116.8° | 117.0° |
| C23 | C22 | C18 | 112.1° | 109.5° |
| C22 | C23 | C15 | 110.9° | 109.5° |
| C23 | C22 | H22 | 108.8° | 109.5° |
| C23 | C22 | H23 | 108.8° | 109.5° |
| C22 | C23 | H24 | 109.1° | 109.5° |
| C22 | C23 | H25 | 109.1° | 109.5° |
| C22 | C18 | C19 | 112.1° | 109.5° |
| C22 | C18 | C17 | 109.9° | 109.5° |
| C22 | C18 | H13 | 107.6° | 109.4° |
| C18 | C22 | H22 | 108.8° | 109.5° |
| C18 | C22 | H23 | 108.8° | 109.4° |
| C23 | C15 | O5 | 108.3° | 109.5° |
| C23 | C15 | C16 | 110.9° | 109.5° |
| C23 | C15 | H8 | 109.4° | 109.5° |
| C15 | C23 | H24 | 109.1° | 109.5° |
| C15 | C23 | H25 | 109.1° | 109.5° |
| O5 | C15 | C16 | 108.6° | 109.4° |
| O5 | C15 | H8 | 110.2° | 109.4° |
| C15 | C16 | C17 | 110.9° | 109.5° |
| C16 | C15 | H8 | 109.4° | 109.5° |
| C15 | C16 | H9 | 109.1° | 109.5° |
| C15 | C16 | H10 | 109.1° | 109.5° |
| C18 | C19 | C20 | 115.5° | 109.5° |
| C19 | C18 | C17 | 111.9° | 109.5° |
| C19 | C18 | H13 | 107.6° | 109.4° |
| C18 | C19 | H14 | 107.9° | 109.5° |
| C18 | C19 | H15 | 108.0° | 109.5° |
| C19 | C20 | C21 | 112.2° | 109.5° |
| C20 | C19 | H14 | 108.0° | 109.4° |
| C20 | C19 | H15 | 107.9° | 109.5° |
| C19 | C20 | H17 | 108.8° | 109.5° |
| C19 | C20 | H18 | 108.8° | 109.5° |
| C18 | C17 | C16 | 111.7° | 109.5° |
| C18 | C17 | H11 | 108.9° | 109.5° |
| C18 | C17 | H12 | 108.9° | 109.5° |
| C17 | C18 | H13 | 107.6° | 109.5° |
| C17 | C16 | H9 | 109.1° | 109.4° |
| C17 | C16 | H10 | 109.1° | 109.4° |
| C16 | C17 | H11 | 108.9° | 109.5° |
| C16 | C17 | H12 | 108.9° | 109.4° |
| C3 | C4 | C6 | 111.1° | 109.5° |
| C4 | C3 | H26 | 108.3° | 109.5° |
| C4 | C3 | H27 | 108.3° | 109.5° |
| C3 | C4 | H28 | 108.1° | 109.5° |
| C6 | C4 | H28 | 108.2° | 109.5° |
| C4 | C6 | H32 | 109.5° | 109.5° |
| C4 | C6 | H33 | 109.4° | 109.5° |
| C4 | C6 | H34 | 109.5° | 109.5° |
| C21 | C20 | H17 | 108.8° | 109.5° |
| C21 | C20 | H18 | 108.8° | 109.5° |
| C20 | C21 | H19 | 109.5° | 109.5° |
| C20 | C21 | H20 | 109.4° | 109.5° |
| C20 | C21 | H21 | 109.5° | 109.5° |
| H2 | C12 | H3 | 109.4° | 110.2° |
| H4 | C13 | H5 | 109.5° | 110.9° |
| S1 | C14 | H7 | 112.8° | 109.4° |
| C14 | S1 | O6 | 116.8° | 110.5° |
| C14 | S1 | O7 | 116.8° | 110.5° |
| C14 | S1 | O8 | 116.8° | 104.4° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.4° |
| H17 | C20 | H18 | 109.5° | 109.5° |
| H19 | C21 | H20 | 109.5° | 109.4° |
| H19 | C21 | H21 | 109.5° | 109.5° |
| H20 | C21 | H21 | 109.5° | 109.5° |
| H22 | C22 | H23 | 109.5° | 109.4° |
| H24 | C23 | H25 | 109.4° | 109.4° |
| H26 | C3 | H27 | 109.5° | 109.4° |
| H29 | C5 | H30 | 109.5° | 109.5° |
| H29 | C5 | H31 | 109.5° | 109.5° |
| H30 | C5 | H31 | 109.5° | 109.5° |
| H32 | C6 | H33 | 109.4° | 109.5° |
| H32 | C6 | H34 | 109.5° | 109.5° |
| H33 | C6 | H34 | 109.5° | 109.4° |
| H36 | C9 | H37 | 109.5° | 109.5° |
| O6 | S1 | O7 | 0.0° | 121.1° |
| O6 | S1 | O8 | 0.0° | 104.3° |
| O7 | S1 | O8 | 0.0° | 104.3° |
| S1 | O8 | H6 | 90.0° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C11 | N3 | C10 | 178.9° | 179.9° |
| O2 | C11 | N3 | C12 | 171.6° | 179.5° |
| O2 | C11 | C10 | C9 | 42.4° | 45.1° |
| O2 | C11 | C10 | C13 | 168.5° | 163.8° |
| O2 | C11 | C10 | H1 | 77.6° | 77.5° |
| O2 | C11 | N3 | H40 | 8.4° | 0.4° |
| C11 | N3 | C12 | H40 | 180.0° | 179.9° |
| N3 | C11 | C10 | C9 | 138.7° | 134.9° |
| N3 | C11 | C10 | C13 | 12.6° | 16.2° |
| C11 | N3 | C12 | C13 | 24.0° | 17.0° |
| N3 | C11 | C10 | H1 | 101.3° | 102.4° |
| C11 | N3 | C12 | H2 | 94.8° | 136.0° |
| C11 | N3 | C12 | H3 | 142.8° | 102.0° |
| C10 | C11 | N3 | C12 | 7.3° | 0.4° |
| C11 | C10 | C9 | C13 | 119.3° | 114.8° |
| C11 | C10 | C9 | H1 | 120.1° | 122.7° |
| C11 | C10 | C9 | C8 | 176.5° | 179.7° |
| C11 | C10 | C13 | H1 | 113.9° | 118.7° |
| C11 | C10 | C13 | C12 | 26.3° | 24.8° |
| C11 | C10 | C13 | H4 | 92.8° | 93.3° |
| C11 | C10 | C13 | H5 | 145.4° | 142.9° |
| C11 | C10 | C9 | H36 | 56.1° | 59.7° |
| C11 | C10 | C9 | H37 | 63.1° | 60.4° |
| C10 | C11 | N3 | H40 | 172.7° | 179.7° |
| N3 | C12 | C13 | C10 | 30.0° | 25.4° |
| N3 | C12 | C13 | H2 | 118.8° | 119.0° |
| N3 | C12 | C13 | H3 | 118.8° | 119.1° |
| N3 | C12 | H2 | H3 | 123.5° | 122.1° |
| N3 | C12 | C13 | H4 | 89.1° | 92.7° |
| N3 | C12 | C13 | H5 | 149.2° | 143.6° |
| C10 | C9 | C8 | H36 | 120.4° | 120.0° |
| C10 | C9 | C8 | H37 | 120.4° | 120.0° |
| C9 | C10 | C13 | H1 | 120.6° | 122.5° |
| C10 | C9 | C8 | C14 | 169.7° | 174.8° |
| C9 | C10 | C13 | C12 | 151.8° | 143.6° |
| C10 | C9 | C8 | N2 | 66.9° | 65.2° |
| C9 | C10 | C13 | H4 | 32.7° | 25.4° |
| C9 | C10 | C13 | H5 | 89.1° | 98.3° |
| C10 | C9 | C8 | H35 | 51.0° | 54.9° |
| C10 | C9 | H36 | H37 | 118.7° | 120.0° |
| C8 | C9 | C10 | C13 | 57.2° | 64.9° |
| C9 | C8 | C14 | O3 | 66.0° | 55.0° |
| C9 | C8 | C14 | N2 | 123.5° | 120.0° |
| C9 | C8 | C14 | H35 | 118.6° | 119.9° |
| C9 | C8 | N2 | H35 | 117.4° | 120.0° |
| C9 | C8 | N2 | C7 | 122.5° | 153.7° |
| C8 | C9 | C10 | H1 | 63.4° | 57.6° |
| C9 | C8 | C14 | S1 | 56.1° | 65.1° |
| C9 | C8 | C14 | H7 | 178.1° | 175.0° |
| C8 | C9 | H36 | H37 | 118.7° | 120.0° |
| C9 | C8 | N2 | H39 | 57.5° | 26.3° |
| C10 | C13 | C12 | H4 | 119.1° | 118.1° |
| C10 | C13 | C12 | H5 | 119.1° | 118.1° |
| C10 | C13 | C12 | H2 | 88.8° | 144.4° |
| C10 | C13 | C12 | H3 | 148.8° | 93.7° |
| C10 | C13 | H4 | H5 | 122.5° | 123.8° |
| C13 | C10 | C9 | H36 | 63.2° | 55.1° |
| C13 | C10 | C9 | H37 | 177.6° | 175.2° |
| O3 | C14 | C8 | S1 | 122.0° | 120.0° |
| O3 | C14 | C8 | H7 | 115.9° | 120.0° |
| O3 | C14 | C8 | N2 | 170.5° | 175.0° |
| O3 | C14 | S1 | H7 | 119.4° | 120.0° |
| O3 | C14 | C8 | H35 | 52.7° | 65.0° |
| O3 | C14 | S1 | O6 | 25.6° | 56.6° |
| O3 | C14 | S1 | O7 | 25.6° | 166.6° |
| O3 | C14 | S1 | O8 | 25.6° | 55.0° |
| C14 | C8 | N2 | H35 | 117.4° | 120.0° |
| C14 | C8 | N2 | C7 | 112.4° | 86.3° |
| C8 | C14 | S1 | H7 | 117.9° | 120.0° |
| C14 | C8 | C9 | H36 | 49.3° | 54.7° |
| C14 | C8 | C9 | H37 | 69.9° | 65.3° |
| C14 | C8 | N2 | H39 | 67.7° | 93.7° |
| C8 | C14 | O3 | H41 | 180.0° | 60.1° |
| C8 | C14 | S1 | O6 | 97.1° | 63.4° |
| C8 | C14 | S1 | O7 | 97.1° | 73.3° |
| C8 | C14 | S1 | O8 | 97.1° | 175.0° |
| C12 | C13 | C10 | H1 | 87.6° | 93.9° |
| C13 | C12 | H2 | H3 | 123.5° | 121.9° |
| C12 | C13 | H4 | H5 | 122.5° | 123.8° |
| C13 | C12 | N3 | H40 | 156.0° | 163.1° |
| C8 | N2 | C7 | H39 | 180.0° | 179.9° |
| C8 | N2 | C7 | C2 | 176.8° | 180.0° |
| C8 | N2 | C7 | O4 | 3.7° | 0.1° |
| N2 | C8 | C14 | S1 | 67.5° | 55.0° |
| N2 | C8 | C14 | H7 | 54.6° | 65.0° |
| N2 | C8 | C9 | H36 | 172.7° | 174.7° |
| N2 | C8 | C9 | H37 | 53.5° | 54.7° |
| N2 | C7 | C2 | O4 | 179.5° | 179.9° |
| N2 | C7 | C2 | N1 | 131.8° | 179.9° |
| N2 | C7 | C2 | C3 | 105.9° | 60.0° |
| N2 | C7 | C2 | H16 | 12.1° | 60.0° |
| C7 | N2 | C8 | H35 | 5.1° | 33.6° |
| O1 | C1 | N1 | C2 | 5.2° | 0.2° |
| O1 | C1 | N1 | O5 | 179.1° | 179.8° |
| O1 | C1 | O5 | C15 | 3.4° | 0.2° |
| O1 | C1 | N1 | H38 | 174.8° | 179.7° |
| C7 | C2 | N1 | C3 | 123.6° | 120.0° |
| C7 | C2 | N1 | H16 | 119.1° | 120.0° |
| C7 | C2 | C3 | H16 | 118.0° | 120.0° |
| C7 | C2 | N1 | C1 | 68.5° | 155.0° |
| C7 | C2 | C3 | C4 | 166.6° | 175.0° |
| C7 | C2 | C3 | H26 | 72.8° | 65.0° |
| C7 | C2 | C3 | H27 | 45.9° | 55.0° |
| C7 | C2 | N1 | H38 | 111.5° | 25.0° |
| C2 | C7 | N2 | H39 | 3.2° | 0.1° |
| O4 | C7 | C2 | N1 | 47.7° | 0.0° |
| O4 | C7 | C2 | C3 | 74.6° | 120.0° |
| O4 | C7 | C2 | H16 | 167.4° | 120.1° |
| O4 | C7 | N2 | H39 | 176.3° | 180.0° |
| C5 | C4 | C3 | C2 | 73.6° | 175.0° |
| C5 | C4 | C3 | C6 | 123.0° | 120.0° |
| C5 | C4 | C3 | H28 | 118.4° | 120.0° |
| C5 | C4 | C6 | H28 | 118.2° | 119.9° |
| C5 | C4 | C3 | H26 | 165.7° | 55.0° |
| C5 | C4 | C3 | H27 | 47.1° | 65.0° |
| C4 | C5 | H29 | H30 | 120.0° | 120.0° |
| C4 | C5 | H29 | H31 | 120.0° | 120.0° |
| C4 | C5 | H30 | H31 | 120.0° | 120.0° |
| C5 | C4 | C6 | H32 | 180.0° | 180.0° |
| C5 | C4 | C6 | H33 | 60.0° | 59.9° |
| C5 | C4 | C6 | H34 | 60.0° | 60.0° |
| N1 | C2 | C3 | H16 | 117.9° | 120.0° |
| C2 | N1 | C1 | H38 | 180.0° | 179.9° |
| C2 | N1 | C1 | O5 | 175.7° | 180.0° |
| N1 | C2 | C3 | C4 | 69.4° | 65.0° |
| N1 | C2 | C3 | H26 | 51.3° | 55.0° |
| N1 | C2 | C3 | H27 | 169.9° | 175.0° |
| C3 | C2 | N1 | C1 | 167.9° | 85.0° |
| C2 | C3 | C4 | H26 | 120.7° | 120.1° |
| C2 | C3 | C4 | H27 | 120.7° | 120.0° |
| C2 | C3 | C4 | C6 | 163.4° | 65.0° |
| C2 | C3 | H26 | H27 | 117.9° | 120.0° |
| C2 | C3 | C4 | H28 | 44.8° | 55.0° |
| C3 | C2 | N1 | H38 | 12.1° | 95.0° |
| N1 | C1 | O5 | C15 | 175.7° | 180.0° |
| C1 | N1 | C2 | H16 | 50.6° | 34.9° |
| C1 | O5 | C15 | C23 | 97.4° | 150.0° |
| C1 | O5 | C15 | C16 | 142.1° | 90.0° |
| C1 | O5 | C15 | H8 | 22.3° | 30.0° |
| O5 | C1 | N1 | H38 | 4.3° | 0.0° |
| C23 | C22 | C18 | H22 | 120.4° | 120.1° |
| C23 | C22 | C18 | H23 | 120.4° | 120.0° |
| C22 | C23 | C15 | H24 | 120.2° | 120.0° |
| C22 | C23 | C15 | H25 | 120.2° | 120.0° |
| C22 | C23 | C15 | O5 | 175.3° | 180.0° |
| C22 | C23 | C15 | C16 | 56.2° | 60.0° |
| C23 | C22 | C18 | C19 | 179.6° | 180.0° |
| C23 | C22 | C18 | C17 | 54.6° | 59.9° |
| C22 | C23 | C15 | H8 | 64.5° | 60.0° |
| C23 | C22 | C18 | H13 | 62.3° | 60.0° |
| C23 | C22 | H22 | H23 | 118.8° | 120.0° |
| C22 | C23 | H24 | H25 | 119.3° | 120.0° |
| C18 | C22 | C23 | C15 | 55.7° | 60.0° |
| C22 | C18 | C19 | C17 | 123.9° | 120.1° |
| C22 | C18 | C19 | H13 | 118.1° | 120.0° |
| C22 | C18 | C19 | C20 | 169.0° | 65.0° |
| C22 | C18 | C17 | H13 | 116.9° | 120.0° |
| C22 | C18 | C17 | C16 | 55.0° | 59.9° |
| C22 | C18 | C17 | H11 | 65.3° | 180.0° |
| C22 | C18 | C17 | H12 | 175.3° | 60.0° |
| C22 | C18 | C19 | H14 | 70.1° | 175.0° |
| C22 | C18 | C19 | H15 | 48.1° | 55.1° |
| C18 | C22 | H22 | H23 | 118.8° | 119.9° |
| C18 | C22 | C23 | H24 | 64.5° | 180.0° |
| C18 | C22 | C23 | H25 | 175.9° | 60.0° |
| C23 | C15 | O5 | C16 | 120.6° | 120.0° |
| C23 | C15 | O5 | H8 | 119.7° | 120.0° |
| C23 | C15 | C16 | H8 | 120.8° | 120.0° |
| C23 | C15 | C16 | C17 | 56.9° | 60.0° |
| C23 | C15 | C16 | H9 | 63.3° | 60.0° |
| C23 | C15 | C16 | H10 | 177.1° | 180.0° |
| C15 | C23 | C22 | H22 | 64.7° | 180.0° |
| C15 | C23 | C22 | H23 | 176.1° | 60.0° |
| C15 | C23 | H24 | H25 | 119.4° | 120.0° |
| O5 | C15 | C16 | H8 | 120.3° | 120.0° |
| O5 | C15 | C16 | C17 | 175.8° | 180.0° |
| O5 | C15 | C16 | H9 | 55.6° | 60.0° |
| O5 | C15 | C16 | H10 | 64.0° | 60.0° |
| O5 | C15 | C23 | H24 | 55.1° | 60.0° |
| O5 | C15 | C23 | H25 | 64.4° | 60.0° |
| C15 | C16 | C17 | C18 | 56.8° | 60.0° |
| C15 | C16 | C17 | H9 | 120.2° | 120.0° |
| C15 | C16 | C17 | H10 | 120.2° | 120.0° |
| C15 | C16 | H9 | H10 | 119.3° | 120.1° |
| C15 | C16 | C17 | H11 | 63.6° | 180.0° |
| C15 | C16 | C17 | H12 | 177.1° | 60.0° |
| C16 | C15 | C23 | H24 | 64.0° | 179.9° |
| C16 | C15 | C23 | H25 | 176.5° | 60.0° |
| C18 | C19 | C20 | H14 | 120.9° | 120.1° |
| C18 | C19 | C20 | H15 | 120.9° | 120.0° |
| C19 | C18 | C17 | H13 | 118.0° | 120.0° |
| C19 | C18 | C17 | C16 | 179.8° | 180.0° |
| C18 | C19 | C20 | C21 | 163.5° | 180.0° |
| C19 | C18 | C17 | H11 | 59.8° | 59.9° |
| C19 | C18 | C17 | H12 | 59.5° | 60.0° |
| C18 | C19 | H14 | H15 | 117.3° | 120.0° |
| C18 | C19 | C20 | H17 | 43.1° | 60.0° |
| C18 | C19 | C20 | H18 | 76.1° | 60.0° |
| C19 | C18 | C22 | H22 | 59.3° | 59.9° |
| C19 | C18 | C22 | H23 | 60.0° | 60.0° |
| C20 | C19 | C18 | C17 | 67.1° | 175.0° |
| C19 | C20 | C21 | H17 | 120.4° | 120.0° |
| C19 | C20 | C21 | H18 | 120.4° | 120.0° |
| C20 | C19 | C18 | H13 | 50.9° | 55.0° |
| C20 | C19 | H14 | H15 | 117.2° | 119.9° |
| C19 | C20 | H17 | H18 | 118.7° | 120.0° |
| C19 | C20 | C21 | H19 | 180.0° | 180.0° |
| C19 | C20 | C21 | H20 | 60.0° | 60.1° |
| C19 | C20 | C21 | H21 | 60.0° | 60.0° |
| C18 | C17 | C16 | H11 | 120.3° | 120.0° |
| C18 | C17 | C16 | H12 | 120.3° | 120.0° |
| C18 | C17 | C16 | H9 | 63.4° | 60.0° |
| C18 | C17 | C16 | H10 | 176.9° | 180.0° |
| C18 | C17 | H11 | H12 | 119.0° | 120.0° |
| C17 | C18 | C19 | H14 | 53.8° | 54.9° |
| C17 | C18 | C19 | H15 | 172.1° | 65.0° |
| C17 | C18 | C22 | H22 | 65.8° | 180.0° |
| C17 | C18 | C22 | H23 | 175.0° | 60.1° |
| C17 | C16 | C15 | H8 | 63.9° | 60.0° |
| C17 | C16 | H9 | H10 | 119.4° | 120.0° |
| C16 | C17 | H11 | H12 | 119.0° | 120.0° |
| C16 | C17 | C18 | H13 | 61.9° | 60.1° |
| C3 | C4 | C6 | H28 | 118.6° | 120.0° |
| C4 | C3 | C2 | H16 | 48.5° | 55.0° |
| C4 | C3 | H26 | H27 | 117.8° | 120.0° |
| C3 | C4 | C5 | H29 | 180.0° | 60.0° |
| C3 | C4 | C5 | H30 | 60.0° | 180.0° |
| C3 | C4 | C5 | H31 | 60.0° | 60.0° |
| C3 | C4 | C6 | H32 | 56.8° | 60.0° |
| C3 | C4 | C6 | H33 | 63.2° | 180.0° |
| C3 | C4 | C6 | H34 | 176.8° | 60.0° |
| C6 | C4 | C3 | H26 | 42.7° | 175.0° |
| C6 | C4 | C3 | H27 | 75.9° | 55.0° |
| C6 | C4 | C5 | H29 | 56.6° | 60.0° |
| C6 | C4 | C5 | H30 | 63.4° | 60.0° |
| C6 | C4 | C5 | H31 | 176.6° | 180.0° |
| C4 | C6 | H32 | H33 | 120.0° | 120.0° |
| C4 | C6 | H32 | H34 | 120.0° | 120.0° |
| C4 | C6 | H33 | H34 | 120.0° | 120.0° |
| C21 | C20 | C19 | H14 | 75.6° | 60.0° |
| C21 | C20 | C19 | H15 | 42.6° | 59.9° |
| C21 | C20 | H17 | H18 | 118.8° | 120.0° |
| C20 | C21 | H19 | H20 | 120.0° | 120.0° |
| C20 | C21 | H19 | H21 | 120.0° | 120.0° |
| C20 | C21 | H20 | H21 | 120.0° | 120.1° |
| H1 | C10 | C13 | H4 | 153.3° | 148.0° |
| H1 | C10 | C13 | H5 | 31.5° | 24.2° |
| H1 | C10 | C9 | H36 | 176.2° | 177.7° |
| H1 | C10 | C9 | H37 | 57.0° | 62.3° |
| H2 | C12 | C13 | H4 | 152.1° | 26.3° |
| H2 | C12 | C13 | H5 | 30.3° | 97.5° |
| H2 | C12 | N3 | H40 | 85.2° | 44.1° |
| H3 | C12 | C13 | H4 | 29.7° | 148.2° |
| H3 | C12 | C13 | H5 | 92.1° | 24.4° |
| H3 | C12 | N3 | H40 | 37.2° | 77.9° |
| S1 | C14 | C8 | H35 | 174.7° | 175.0° |
| S1 | C14 | O3 | H41 | 58.0° | 60.0° |
| C14 | S1 | O6 | O7 | 90.0° | 131.5° |
| C14 | S1 | O6 | O8 | 90.0° | 111.7° |
| C14 | S1 | O7 | O8 | 90.0° | 111.7° |
| C14 | S1 | O8 | H6 | 90.0° | 180.0° |
| H7 | C14 | C8 | H35 | 63.2° | 55.0° |
| H7 | C14 | O3 | H41 | 64.8° | 179.9° |
| H7 | C14 | S1 | O6 | 145.0° | 176.6° |
| H7 | C14 | S1 | O7 | 145.0° | 46.7° |
| H7 | C14 | S1 | O8 | 145.0° | 65.0° |
| H8 | C15 | C16 | H9 | 175.9° | 180.0° |
| H8 | C15 | C16 | H10 | 56.3° | 59.9° |
| H8 | C15 | C23 | H24 | 175.2° | 60.0° |
| H8 | C15 | C23 | H25 | 55.7° | 180.0° |
| H9 | C16 | C17 | H11 | 176.3° | 60.0° |
| H9 | C16 | C17 | H12 | 56.9° | 180.0° |
| H10 | C16 | C17 | H11 | 56.6° | 60.0° |
| H10 | C16 | C17 | H12 | 62.8° | 60.0° |
| H11 | C17 | C18 | H13 | 177.8° | 60.0° |
| H12 | C17 | C18 | H13 | 58.5° | NaN° |
| H13 | C18 | C19 | H14 | 171.8° | 65.0° |
| H13 | C18 | C19 | H15 | 70.0° | 175.0° |
| H13 | C18 | C22 | H22 | 177.4° | 60.0° |
| H13 | C18 | C22 | H23 | 58.1° | 179.9° |
| H14 | C19 | C20 | H17 | 164.0° | 180.0° |
| H14 | C19 | C20 | H18 | 44.8° | 60.1° |
| H15 | C19 | C20 | H17 | 77.8° | 60.1° |
| H15 | C19 | C20 | H18 | 163.0° | 180.0° |
| H16 | C2 | C3 | H26 | 169.2° | 175.0° |
| H16 | C2 | C3 | H27 | 72.2° | 65.0° |
| H16 | C2 | N1 | H38 | 129.4° | 145.0° |
| H17 | C20 | C21 | H19 | 59.6° | 60.0° |
| H17 | C20 | C21 | H20 | 179.6° | 180.0° |
| H17 | C20 | C21 | H21 | 60.4° | 60.0° |
| H18 | C20 | C21 | H19 | 59.6° | 60.0° |
| H18 | C20 | C21 | H20 | 60.4° | 59.9° |
| H18 | C20 | C21 | H21 | 179.6° | 180.0° |
| H19 | C21 | H20 | H21 | 120.0° | 120.0° |
| H22 | C22 | C23 | H24 | 175.1° | 59.9° |
| H22 | C22 | C23 | H25 | 55.6° | 60.0° |
| H23 | C22 | C23 | H24 | 55.8° | 60.0° |
| H23 | C22 | C23 | H25 | 63.7° | 180.0° |
| H26 | C3 | C4 | H28 | 75.9° | 65.0° |
| H27 | C3 | C4 | H28 | 165.5° | 175.0° |
| H28 | C4 | C5 | H29 | 61.7° | 180.0° |
| H28 | C4 | C5 | H30 | 178.3° | 60.0° |
| H28 | C4 | C5 | H31 | 58.4° | 60.0° |
| H28 | C4 | C6 | H32 | 61.8° | 60.0° |
| H28 | C4 | C6 | H33 | 178.3° | 60.0° |
| H28 | C4 | C6 | H34 | 58.2° | 180.0° |
| H29 | C5 | H30 | H31 | 120.0° | 120.0° |
| H32 | C6 | H33 | H34 | 120.0° | 120.0° |
| H35 | C8 | C9 | H36 | 69.4° | 65.2° |
| H35 | C8 | C9 | H37 | 171.4° | 174.8° |
| H35 | C8 | N2 | H39 | 174.9° | 146.3° |
| O6 | S1 | O7 | O8 | 90.0° | 116.8° |
| O6 | S1 | O8 | H6 | 90.0° | 63.9° |
| O7 | S1 | O8 | H6 | 90.0° | 64.0° |
