A1I4U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C6 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.30Å | 1.34Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| O1 | C4 | sing | 1.43Å | 1.48Å | |
| O1 | C5 | sing | 1.44Å | 1.44Å | |
| C2 | C24 | sing | 1.50Å | 1.54Å | |
| C4 | C22 | sing | 1.53Å | 1.58Å | |
| C6 | C5 | sing | 1.54Å | 1.51Å | |
| C6 | C7 | sing | 1.54Å | 1.55Å | |
| C5 | C10 | sing | 1.55Å | 1.54Å | |
| C7 | C8 | sing | 1.55Å | 1.55Å | |
| C24 | O10 | sing | 1.45Å | 1.45Å | |
| C24 | O11 | sing | 1.43Å | 1.41Å | |
| C24 | C25 | sing | 1.56Å | 1.55Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C22 | C8 | sing | 1.52Å | 1.62Å | |
| C22 | C25 | sing | 1.55Å | 1.55Å | |
| O10 | C23 | sing | 1.44Å | 1.44Å | |
| C10 | C8 | sing | 1.56Å | 1.60Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | O3 | sing | 1.43Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| S1 | C11 | sing | 1.81Å | 1.83Å | |
| S1 | C12 | sing | 1.81Å | 1.80Å | |
| C25 | O12 | sing | 1.43Å | 1.42Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| O6 | C18 | doub | 1.21Å | 1.27Å | |
| O5 | C18 | sing | 1.34Å | 1.25Å | |
| C18 | C17 | sing | 1.51Å | 1.54Å | |
| N1 | C13 | sing | 1.46Å | 1.46Å | |
| N1 | C14 | sing | 1.35Å | 1.35Å | |
| C13 | C19 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | O4 | doub | 1.21Å | 1.24Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | N2 | sing | 1.47Å | 1.48Å | |
| O7 | C19 | doub | 1.21Å | 1.22Å | |
| C19 | N3 | sing | 1.35Å | 1.33Å | |
| N3 | C20 | sing | 1.46Å | 1.46Å | |
| O9 | C21 | doub | 1.21Å | 1.26Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | O8 | sing | 1.34Å | 1.25Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| O5 | H18 | sing | 0.97Å | 0.95Å | |
| O3 | H19 | sing | 0.97Å | 0.95Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| C13 | H26 | sing | 1.09Å | 1.10Å | |
| N1 | H27 | sing | 0.97Å | 1.00Å | |
| C15 | H28 | sing | 1.09Å | 1.10Å | |
| C15 | H29 | sing | 1.09Å | 1.10Å | |
| N2 | H30 | sing | 1.01Å | 1.00Å | |
| N2 | H31 | sing | 1.01Å | 1.00Å | |
| N3 | H33 | sing | 0.97Å | 1.00Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| O8 | H36 | sing | 0.97Å | 0.95Å | |
| O11 | H37 | sing | 0.97Å | 0.95Å | |
| O12 | H38 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C6 | C5 | 111.1° | 110.1° |
| O2 | C6 | C7 | 117.4° | 110.1° |
| O2 | C6 | H16 | 108.8° | 110.1° |
| C6 | O2 | H20 | 109.5° | 113.9° |
| C1 | C2 | C3 | 122.0° | 119.2° |
| C1 | C2 | C24 | 121.5° | 119.1° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| C2 | C1 | H13 | 109.4° | 109.5° |
| C2 | C3 | C4 | 122.3° | 123.6° |
| C3 | C2 | C24 | 116.5° | 121.6° |
| C2 | C3 | H17 | 118.8° | 118.2° |
| C3 | C4 | O1 | 105.5° | 110.0° |
| C3 | C4 | C22 | 116.7° | 109.8° |
| C3 | C4 | H15 | 107.3° | 109.0° |
| C4 | C3 | H17 | 118.9° | 118.2° |
| C4 | O1 | C5 | 118.1° | 114.6° |
| O1 | C4 | C22 | 112.9° | 111.2° |
| O1 | C4 | H15 | 107.5° | 107.8° |
| O1 | C5 | C6 | 112.0° | 108.6° |
| O1 | C5 | C10 | 113.3° | 106.7° |
| O1 | C5 | H14 | 111.2° | 112.4° |
| C2 | C24 | O10 | 106.7° | 107.1° |
| C2 | C24 | O11 | 114.8° | 113.2° |
| C2 | C24 | C25 | 116.3° | 105.9° |
| C4 | C22 | C23 | 106.8° | 111.0° |
| C4 | C22 | C8 | 107.7° | 112.1° |
| C4 | C22 | C25 | 111.5° | 107.1° |
| C22 | C4 | H15 | 106.5° | 109.0° |
| C5 | C6 | C7 | 104.1° | 106.3° |
| C6 | C5 | C10 | 99.7° | 103.6° |
| C6 | C5 | H14 | 110.3° | 112.5° |
| C5 | C6 | H16 | 107.8° | 110.1° |
| C6 | C7 | C8 | 108.1° | 105.8° |
| C7 | C6 | H16 | 107.3° | 110.1° |
| C6 | C7 | H21 | 109.8° | 110.1° |
| C6 | C7 | H22 | 109.8° | 110.2° |
| C5 | C10 | C8 | 99.6° | 100.8° |
| C5 | C10 | C11 | 110.7° | 111.2° |
| C5 | C10 | O3 | 114.5° | 111.2° |
| C10 | C5 | H14 | 109.8° | 112.5° |
| C7 | C8 | C22 | 110.7° | 107.1° |
| C7 | C8 | C10 | 94.6° | 103.0° |
| C7 | C8 | C9 | 111.5° | 113.7° |
| C8 | C7 | H21 | 109.8° | 110.2° |
| C8 | C7 | H22 | 109.8° | 110.2° |
| O10 | C24 | O11 | 113.7° | 112.5° |
| O10 | C24 | C25 | 99.8° | 103.7° |
| C24 | O10 | C23 | 108.9° | 108.7° |
| O11 | C24 | C25 | 104.7° | 113.7° |
| C24 | O11 | H37 | 109.5° | 114.0° |
| C24 | C25 | C22 | 99.5° | 98.3° |
| C24 | C25 | O12 | 109.7° | 111.6° |
| C24 | C25 | H10 | 109.9° | 111.6° |
| C23 | C22 | C8 | 117.5° | 112.1° |
| C23 | C22 | C25 | 96.0° | 102.8° |
| C22 | C23 | O10 | 107.0° | 106.8° |
| C22 | C23 | H8 | 110.1° | 110.0° |
| C22 | C23 | H9 | 110.1° | 110.0° |
| C8 | C22 | C25 | 116.8° | 111.3° |
| C22 | C8 | C10 | 115.5° | 106.2° |
| C22 | C8 | C9 | 114.4° | 112.9° |
| C22 | C25 | O12 | 115.3° | 111.6° |
| C22 | C25 | H10 | 109.9° | 111.6° |
| O10 | C23 | H8 | 110.1° | 110.0° |
| O10 | C23 | H9 | 110.1° | 110.1° |
| C8 | C10 | C11 | 121.6° | 111.1° |
| C8 | C10 | O3 | 111.0° | 111.2° |
| C10 | C8 | C9 | 108.5° | 113.1° |
| C11 | C10 | O3 | 100.2° | 111.0° |
| C10 | C11 | S1 | 118.5° | 109.5° |
| C10 | C11 | H1 | 107.1° | 109.5° |
| C10 | C11 | H2 | 107.2° | 109.5° |
| C10 | O3 | H19 | 109.5° | 114.0° |
| C8 | C9 | H23 | 109.5° | 109.4° |
| C8 | C9 | H24 | 109.5° | 109.4° |
| C8 | C9 | H25 | 109.5° | 109.5° |
| C11 | S1 | C12 | 109.1° | 103.0° |
| S1 | C11 | H1 | 107.2° | 109.5° |
| S1 | C11 | H2 | 107.2° | 109.4° |
| S1 | C12 | C13 | 108.6° | 109.5° |
| S1 | C12 | H3 | 109.7° | 109.5° |
| S1 | C12 | H4 | 109.7° | 109.5° |
| O12 | C25 | H10 | 111.8° | 111.4° |
| C25 | O12 | H38 | 109.5° | 114.0° |
| C12 | C13 | N1 | 112.2° | 109.5° |
| C12 | C13 | C19 | 107.5° | 109.5° |
| C13 | C12 | H3 | 109.7° | 109.5° |
| C13 | C12 | H4 | 109.7° | 109.4° |
| C12 | C13 | H26 | 108.8° | 109.5° |
| O6 | C18 | O5 | 125.4° | 120.0° |
| O6 | C18 | C17 | 119.0° | 120.0° |
| O5 | C18 | C17 | 115.5° | 120.0° |
| C18 | O5 | H18 | 109.5° | 117.0° |
| C18 | C17 | C16 | 110.7° | 109.5° |
| C18 | C17 | N2 | 111.0° | 109.5° |
| C18 | C17 | H7 | 108.0° | 109.5° |
| C13 | N1 | C14 | 125.4° | 120.0° |
| N1 | C13 | C19 | 109.8° | 109.5° |
| N1 | C13 | H26 | 109.6° | 109.5° |
| C13 | N1 | H27 | 117.3° | 120.0° |
| N1 | C14 | C15 | 115.4° | 120.0° |
| N1 | C14 | O4 | 122.9° | 120.0° |
| C14 | N1 | H27 | 117.3° | 120.1° |
| C13 | C19 | O7 | 117.7° | 120.0° |
| C13 | C19 | N3 | 118.1° | 120.0° |
| C19 | C13 | H26 | 108.8° | 109.4° |
| C15 | C14 | O4 | 121.6° | 120.0° |
| C14 | C15 | C16 | 114.7° | 109.5° |
| C14 | C15 | H28 | 108.2° | 109.5° |
| C14 | C15 | H29 | 108.2° | 109.4° |
| C15 | C16 | C17 | 114.3° | 109.5° |
| C15 | C16 | H5 | 108.2° | 109.4° |
| C15 | C16 | H6 | 108.2° | 109.5° |
| C16 | C15 | H28 | 108.1° | 109.5° |
| C16 | C15 | H29 | 108.1° | 109.5° |
| C16 | C17 | N2 | 110.0° | 109.5° |
| C17 | C16 | H5 | 108.2° | 109.5° |
| C17 | C16 | H6 | 108.2° | 109.5° |
| C16 | C17 | H7 | 108.2° | 109.5° |
| N2 | C17 | H7 | 108.8° | 109.5° |
| C17 | N2 | H30 | 109.5° | 111.0° |
| C17 | N2 | H31 | 109.4° | 111.0° |
| O7 | C19 | N3 | 124.2° | 120.0° |
| C19 | N3 | C20 | 124.2° | 120.0° |
| C19 | N3 | H33 | 117.9° | 120.0° |
| N3 | C20 | C21 | 110.5° | 109.5° |
| C20 | N3 | H33 | 117.9° | 120.0° |
| N3 | C20 | H34 | 109.2° | 109.5° |
| N3 | C20 | H35 | 109.2° | 109.5° |
| O9 | C21 | C20 | 120.9° | 120.0° |
| O9 | C21 | O8 | 126.1° | 120.0° |
| C20 | C21 | O8 | 112.9° | 120.0° |
| C21 | C20 | H34 | 109.2° | 109.5° |
| C21 | C20 | H35 | 109.2° | 109.5° |
| C21 | O8 | H36 | 109.5° | 117.0° |
| H1 | C11 | H2 | 109.5° | 109.4° |
| H3 | C12 | H4 | 109.4° | 109.5° |
| H5 | C16 | H6 | 109.5° | 109.5° |
| H8 | C23 | H9 | 109.5° | 110.0° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H21 | C7 | H22 | 109.5° | 110.2° |
| H23 | C9 | H24 | 109.5° | 109.5° |
| H23 | C9 | H25 | 109.5° | 109.6° |
| H24 | C9 | H25 | 109.5° | 109.4° |
| H28 | C15 | H29 | 109.5° | 109.4° |
| H30 | N2 | H31 | 109.5° | 111.0° |
| H34 | C20 | H35 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C6 | C5 | O1 | 40.6° | 31.2° |
| O2 | C6 | C5 | C7 | 127.2° | 119.3° |
| O2 | C6 | C5 | H16 | 119.1° | 121.6° |
| O2 | C6 | C7 | H16 | 122.8° | 121.6° |
| O2 | C6 | C5 | C10 | 160.7° | 144.4° |
| O2 | C6 | C7 | C8 | 122.4° | 117.1° |
| O2 | C6 | C5 | H14 | 83.8° | 93.8° |
| O2 | C6 | C7 | H21 | 2.6° | 2.0° |
| O2 | C6 | C7 | H22 | 117.8° | 123.8° |
| C1 | C2 | C3 | C24 | 177.5° | 179.7° |
| C1 | C2 | C3 | C4 | 173.8° | 179.8° |
| C1 | C2 | C24 | O10 | 101.2° | 103.9° |
| C1 | C2 | C24 | O11 | 25.8° | 20.7° |
| C1 | C2 | C24 | C25 | 148.5° | 145.9° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | C3 | H17 | 6.2° | 0.1° |
| C2 | C3 | C4 | H17 | 180.0° | 179.7° |
| C2 | C3 | C4 | O1 | 129.9° | 116.6° |
| C2 | C3 | C4 | C22 | 3.7° | 6.0° |
| C3 | C2 | C24 | O10 | 76.3° | 75.8° |
| C3 | C2 | C24 | O11 | 156.7° | 159.7° |
| C3 | C2 | C24 | C25 | 33.9° | 34.4° |
| C3 | C2 | C1 | H11 | 180.0° | 0.0° |
| C3 | C2 | C1 | H12 | 60.0° | 120.0° |
| C3 | C2 | C1 | H13 | 60.0° | 120.0° |
| C2 | C3 | C4 | H15 | 115.6° | 125.4° |
| C3 | C4 | O1 | C22 | 128.5° | 121.8° |
| C3 | C4 | O1 | H15 | 114.3° | 118.8° |
| C3 | C4 | O1 | C5 | 175.1° | 172.3° |
| C4 | C3 | C2 | C24 | 3.7° | 0.5° |
| C3 | C4 | C22 | H15 | 119.8° | 119.3° |
| C3 | C4 | C22 | C23 | 70.9° | 65.3° |
| C3 | C4 | C22 | C8 | 162.1° | 168.5° |
| C3 | C4 | C22 | C25 | 32.8° | 46.1° |
| O1 | C4 | C22 | H15 | 117.8° | 118.7° |
| C4 | O1 | C5 | C6 | 49.9° | 45.4° |
| C4 | O1 | C5 | C10 | 61.9° | 65.7° |
| O1 | C4 | C22 | C23 | 166.7° | 172.7° |
| O1 | C4 | C22 | C8 | 39.6° | 46.6° |
| O1 | C4 | C22 | C25 | 89.7° | 75.8° |
| C4 | O1 | C5 | H14 | 173.8° | 170.5° |
| O1 | C4 | C3 | H17 | 50.1° | 63.1° |
| C5 | O1 | C4 | C22 | 46.6° | 50.5° |
| O1 | C5 | C6 | C10 | 120.1° | 113.2° |
| O1 | C5 | C6 | H14 | 124.4° | 125.0° |
| O1 | C5 | C6 | C7 | 86.6° | 88.0° |
| O1 | C5 | C10 | H14 | 125.0° | 123.7° |
| O1 | C5 | C10 | C8 | 63.5° | 72.2° |
| O1 | C5 | C10 | C11 | 65.7° | 45.6° |
| O1 | C5 | C10 | O3 | 178.1° | 169.8° |
| C5 | O1 | C4 | H15 | 70.6° | 68.9° |
| O1 | C5 | C6 | H16 | 159.7° | 152.8° |
| C2 | C24 | O10 | O11 | 127.6° | 125.0° |
| C2 | C24 | O10 | C25 | 121.4° | 111.7° |
| C2 | C24 | O11 | C25 | 128.7° | 120.9° |
| C2 | C24 | C25 | C22 | 64.6° | 69.5° |
| C2 | C24 | O10 | C23 | 92.8° | 80.7° |
| C2 | C24 | C25 | O12 | 174.1° | 173.2° |
| C2 | C24 | C25 | H10 | 50.7° | 47.7° |
| C24 | C2 | C1 | H11 | 2.6° | 179.7° |
| C24 | C2 | C1 | H12 | 122.6° | 59.6° |
| C24 | C2 | C1 | H13 | 117.4° | 60.4° |
| C24 | C2 | C3 | H17 | 176.3° | 179.8° |
| C2 | C24 | O11 | H37 | 180.0° | 59.3° |
| C4 | C22 | C8 | C7 | 52.8° | 51.1° |
| C4 | C22 | C25 | C24 | 61.0° | 77.9° |
| C4 | C22 | C23 | C8 | 121.0° | 126.2° |
| C4 | C22 | C23 | C25 | 114.6° | 114.2° |
| C4 | C22 | C8 | C25 | 126.2° | 119.9° |
| C4 | C22 | C23 | O10 | 80.8° | 91.4° |
| C4 | C22 | C8 | C10 | 53.1° | 58.4° |
| C4 | C22 | C8 | C9 | 179.8° | 177.1° |
| C4 | C22 | C25 | O12 | 178.2° | 164.8° |
| C4 | C22 | C23 | H8 | 38.8° | 27.9° |
| C4 | C22 | C23 | H9 | 159.5° | 149.2° |
| C4 | C22 | C25 | H10 | 54.4° | 39.3° |
| C22 | C4 | C3 | H17 | 176.3° | 174.2° |
| C5 | C6 | C7 | H16 | 114.1° | 119.2° |
| C6 | C5 | C10 | H14 | 115.8° | 121.7° |
| C5 | C6 | C7 | C8 | 0.8° | 2.2° |
| C6 | C5 | C10 | C8 | 55.7° | 42.4° |
| C6 | C5 | C10 | C11 | 175.1° | 160.2° |
| C6 | C5 | C10 | O3 | 62.8° | 75.6° |
| C5 | C6 | O2 | H20 | 180.0° | 180.0° |
| C5 | C6 | C7 | H21 | 120.5° | 121.2° |
| C5 | C6 | C7 | H22 | 119.0° | 117.0° |
| C7 | C6 | C5 | C10 | 33.5° | 25.2° |
| C6 | C7 | C8 | H21 | 119.8° | 119.0° |
| C6 | C7 | C8 | H22 | 119.8° | 119.1° |
| C6 | C7 | C8 | C22 | 86.6° | 83.2° |
| C6 | C7 | C8 | C10 | 32.9° | 28.5° |
| C6 | C7 | C8 | C9 | 144.8° | 151.3° |
| C7 | C6 | C5 | H14 | 149.0° | 146.9° |
| C7 | C6 | O2 | H20 | 60.4° | 63.2° |
| C6 | C7 | H21 | H22 | 120.7° | 121.8° |
| C5 | C10 | C8 | C7 | 53.3° | 43.6° |
| C5 | C10 | C8 | C22 | 62.2° | 68.8° |
| C5 | C10 | C8 | C11 | 121.7° | 117.9° |
| C5 | C10 | C8 | O3 | 121.0° | 117.9° |
| C5 | C10 | C11 | O3 | 121.2° | 124.3° |
| C5 | C10 | C8 | C9 | 167.8° | 166.7° |
| C5 | C10 | C11 | S1 | 67.2° | 5.6° |
| C5 | C10 | C11 | H1 | 54.1° | 125.7° |
| C5 | C10 | C11 | H2 | 171.5° | 114.3° |
| C10 | C5 | C6 | H16 | 80.2° | 94.0° |
| C5 | C10 | O3 | H19 | 180.0° | 68.6° |
| C7 | C8 | C22 | C23 | 67.7° | 74.5° |
| C7 | C8 | C22 | C10 | 105.9° | 109.5° |
| C7 | C8 | C22 | C9 | 127.0° | 125.9° |
| C7 | C8 | C22 | C25 | 179.0° | 171.0° |
| C7 | C8 | C10 | C9 | 114.5° | 123.1° |
| C7 | C8 | C10 | C11 | 175.0° | 161.5° |
| C7 | C8 | C10 | O3 | 67.7° | 74.4° |
| C8 | C7 | C6 | H16 | 114.8° | 121.3° |
| C8 | C7 | H21 | H22 | 120.6° | 121.9° |
| C7 | C8 | C9 | H23 | 180.0° | 167.5° |
| C7 | C8 | C9 | H24 | 60.0° | 72.5° |
| C7 | C8 | C9 | H25 | 60.0° | 47.4° |
| O10 | C24 | O11 | C25 | 107.9° | 117.5° |
| C24 | O10 | C23 | C22 | 3.5° | 5.2° |
| O10 | C24 | C25 | C22 | 49.7° | 43.1° |
| O10 | C24 | C25 | O12 | 71.7° | 74.2° |
| C24 | O10 | C23 | H8 | 123.1° | 114.2° |
| C24 | O10 | C23 | H9 | 116.1° | 124.6° |
| O10 | C24 | C25 | H10 | 165.0° | 160.3° |
| O10 | C24 | O11 | H37 | 56.7° | 62.3° |
| O11 | C24 | C25 | C22 | 167.5° | 165.6° |
| O11 | C24 | O10 | C23 | 139.6° | 154.3° |
| O11 | C24 | C25 | O12 | 46.2° | 48.3° |
| O11 | C24 | C25 | H10 | 77.2° | 77.2° |
| C24 | C25 | C22 | C23 | 49.7° | 39.1° |
| C24 | C25 | C22 | C8 | 174.7° | 159.2° |
| C24 | C25 | C22 | O12 | 117.2° | 117.3° |
| C24 | C25 | C22 | H10 | 115.3° | 117.3° |
| C25 | C24 | O10 | C23 | 28.6° | 31.0° |
| C24 | C25 | O12 | H10 | 122.2° | 125.5° |
| C25 | C24 | O11 | H37 | 51.2° | 179.8° |
| C24 | C25 | O12 | H38 | 180.0° | 71.0° |
| C23 | C22 | C8 | C25 | 113.3° | 114.5° |
| C22 | C23 | O10 | H8 | 119.6° | 119.3° |
| C22 | C23 | O10 | H9 | 119.6° | 119.4° |
| C23 | C22 | C8 | C10 | 173.6° | 176.0° |
| C23 | C22 | C8 | C9 | 59.3° | 51.4° |
| C23 | C22 | C25 | O12 | 67.5° | 78.2° |
| C22 | C23 | H8 | H9 | 121.1° | 121.3° |
| C23 | C22 | C25 | H10 | 165.0° | 156.4° |
| C23 | C22 | C4 | H15 | 48.9° | 54.0° |
| C8 | C22 | C23 | O10 | 158.2° | 142.4° |
| C22 | C8 | C10 | C9 | 130.0° | 124.5° |
| C22 | C8 | C10 | C11 | 59.5° | 49.1° |
| C22 | C8 | C10 | O3 | 176.8° | 173.2° |
| C8 | C22 | C25 | O12 | 57.5° | 41.9° |
| C8 | C22 | C23 | H8 | 82.2° | 98.3° |
| C8 | C22 | C23 | H9 | 38.6° | 23.0° |
| C8 | C22 | C25 | H10 | 70.0° | 83.5° |
| C8 | C22 | C4 | H15 | 78.1° | 72.2° |
| C22 | C8 | C7 | H21 | 33.2° | 35.8° |
| C22 | C8 | C7 | H22 | 153.6° | 157.6° |
| C22 | C8 | C9 | H23 | 53.4° | 70.2° |
| C22 | C8 | C9 | H24 | 66.6° | 49.8° |
| C22 | C8 | C9 | H25 | 173.4° | 169.7° |
| C25 | C22 | C23 | O10 | 33.7° | 22.8° |
| C25 | C22 | C8 | C10 | 73.1° | 61.5° |
| C25 | C22 | C8 | C9 | 54.0° | 63.0° |
| C22 | C25 | O12 | H10 | 126.5° | 125.5° |
| C25 | C22 | C23 | H8 | 153.4° | 142.1° |
| C25 | C22 | C23 | H9 | 85.9° | 96.6° |
| C25 | C22 | C4 | H15 | 152.6° | 165.5° |
| C22 | C25 | O12 | H38 | 68.7° | 180.0° |
| O10 | C23 | H8 | H9 | 121.2° | 121.4° |
| C8 | C10 | C11 | O3 | 122.6° | 124.2° |
| C8 | C10 | C11 | S1 | 176.6° | 105.8° |
| C8 | C10 | C11 | H1 | 62.1° | 14.2° |
| C8 | C10 | C11 | H2 | 55.3° | 134.2° |
| C8 | C10 | C5 | H14 | 171.5° | 164.1° |
| C8 | C10 | O3 | H19 | 68.2° | 179.9° |
| C10 | C8 | C7 | H21 | 152.7° | 147.6° |
| C10 | C8 | C7 | H22 | 86.9° | 90.6° |
| C10 | C8 | C9 | H23 | 77.2° | 50.5° |
| C10 | C8 | C9 | H24 | 162.8° | 170.5° |
| C10 | C8 | C9 | H25 | 42.8° | 69.6° |
| C11 | C10 | C8 | C9 | 70.5° | 75.4° |
| C10 | C11 | S1 | H1 | 121.3° | 120.1° |
| C10 | C11 | S1 | H2 | 121.3° | 120.0° |
| C10 | C11 | S1 | C12 | 87.8° | 180.0° |
| C10 | C11 | H1 | H2 | 115.9° | 120.0° |
| C11 | C10 | C5 | H14 | 59.3° | 78.0° |
| C11 | C10 | O3 | H19 | 61.5° | 55.7° |
| O3 | C10 | C8 | C9 | 46.8° | 48.8° |
| O3 | C10 | C11 | S1 | 54.0° | 129.9° |
| O3 | C10 | C11 | H1 | 175.3° | 110.0° |
| O3 | C10 | C11 | H2 | 67.3° | 10.0° |
| O3 | C10 | C5 | H14 | 53.0° | 46.2° |
| C9 | C8 | C7 | H21 | 95.4° | 89.7° |
| C9 | C8 | C7 | H22 | 25.0° | 32.2° |
| C8 | C9 | H23 | H24 | 120.0° | 120.0° |
| C8 | C9 | H23 | H25 | 120.0° | 120.0° |
| C8 | C9 | H24 | H25 | 120.0° | 120.0° |
| C11 | S1 | C12 | C13 | 69.8° | 180.0° |
| S1 | C11 | H1 | H2 | 115.9° | 119.9° |
| C11 | S1 | C12 | H3 | 50.1° | 60.0° |
| C11 | S1 | C12 | H4 | 170.3° | 60.0° |
| S1 | C12 | C13 | H3 | 119.9° | 120.0° |
| S1 | C12 | C13 | H4 | 119.9° | 120.0° |
| S1 | C12 | C13 | N1 | 53.4° | 60.0° |
| S1 | C12 | C13 | C19 | 174.3° | 180.0° |
| C12 | S1 | C11 | H1 | 150.9° | 59.9° |
| C12 | S1 | C11 | H2 | 33.5° | 60.0° |
| S1 | C12 | H3 | H4 | 120.4° | 120.0° |
| S1 | C12 | C13 | H26 | 68.0° | 60.1° |
| C12 | C13 | N1 | C19 | 119.5° | 120.0° |
| C12 | C13 | N1 | H26 | 121.0° | 120.0° |
| C12 | C13 | N1 | C14 | 131.6° | 155.0° |
| C12 | C13 | C19 | H26 | 117.6° | 120.0° |
| C12 | C13 | C19 | O7 | 70.5° | 120.0° |
| C12 | C13 | C19 | N3 | 109.3° | 60.0° |
| C13 | C12 | H3 | H4 | 120.4° | 120.0° |
| C12 | C13 | N1 | H27 | 48.3° | 25.0° |
| O6 | C18 | O5 | C17 | 175.9° | 179.9° |
| O6 | C18 | C17 | C16 | 87.0° | 100.0° |
| O6 | C18 | C17 | N2 | 35.5° | 20.1° |
| O6 | C18 | C17 | H7 | 154.6° | 140.0° |
| O6 | C18 | O5 | H18 | 0.0° | 0.1° |
| O5 | C18 | C17 | C16 | 89.2° | 79.9° |
| O5 | C18 | C17 | N2 | 148.3° | 160.1° |
| O5 | C18 | C17 | H7 | 29.1° | 40.1° |
| C18 | C17 | C16 | C15 | 74.2° | 175.0° |
| C18 | C17 | C16 | N2 | 123.1° | 120.0° |
| C18 | C17 | C16 | H7 | 118.2° | 120.0° |
| C18 | C17 | N2 | H7 | 118.7° | 120.0° |
| C18 | C17 | C16 | H5 | 46.5° | 65.1° |
| C18 | C17 | C16 | H6 | 165.1° | 55.0° |
| C17 | C18 | O5 | H18 | 175.9° | 180.0° |
| C18 | C17 | N2 | H30 | 180.0° | 60.0° |
| C18 | C17 | N2 | H31 | 60.0° | 176.0° |
| C13 | N1 | C14 | H27 | 180.0° | 180.0° |
| N1 | C13 | C19 | H26 | 120.0° | 120.0° |
| C13 | N1 | C14 | C15 | 166.0° | 180.0° |
| C13 | N1 | C14 | O4 | 10.9° | 0.0° |
| N1 | C13 | C19 | O7 | 51.9° | 0.0° |
| N1 | C13 | C19 | N3 | 128.3° | 180.0° |
| N1 | C13 | C12 | H3 | 173.3° | 180.0° |
| N1 | C13 | C12 | H4 | 66.5° | 60.0° |
| C14 | N1 | C13 | C19 | 108.8° | 85.0° |
| N1 | C14 | C15 | O4 | 176.9° | 180.0° |
| N1 | C14 | C15 | C16 | 172.3° | 180.0° |
| C14 | N1 | C13 | H26 | 10.7° | 35.0° |
| N1 | C14 | C15 | H28 | 66.9° | 59.9° |
| N1 | C14 | C15 | H29 | 51.6° | 60.0° |
| C13 | C19 | O7 | N3 | 179.8° | 180.0° |
| C13 | C19 | N3 | C20 | 171.8° | 180.0° |
| C19 | C13 | C12 | H3 | 65.8° | 60.0° |
| C19 | C13 | C12 | H4 | 54.4° | 60.0° |
| C19 | C13 | N1 | H27 | 71.2° | 95.0° |
| C13 | C19 | N3 | H33 | 8.2° | 0.1° |
| C14 | C15 | C16 | H28 | 120.8° | 120.0° |
| C14 | C15 | C16 | H29 | 120.8° | 120.0° |
| C14 | C15 | C16 | C17 | 159.9° | 180.0° |
| C14 | C15 | C16 | H5 | 79.4° | 60.0° |
| C14 | C15 | C16 | H6 | 39.1° | 60.0° |
| C15 | C14 | N1 | H27 | 14.0° | 0.0° |
| C14 | C15 | H28 | H29 | 117.6° | 119.9° |
| O4 | C14 | C15 | C16 | 10.8° | 0.0° |
| O4 | C14 | N1 | H27 | 169.1° | 180.0° |
| O4 | C14 | C15 | H28 | 110.0° | 120.0° |
| O4 | C14 | C15 | H29 | 131.5° | 120.0° |
| C15 | C16 | C17 | H5 | 120.7° | 119.9° |
| C15 | C16 | C17 | H6 | 120.7° | 120.0° |
| C15 | C16 | C17 | N2 | 162.7° | 65.0° |
| C15 | C16 | H5 | H6 | 117.8° | 120.0° |
| C15 | C16 | C17 | H7 | 44.0° | 55.0° |
| C16 | C15 | H28 | H29 | 117.6° | 120.0° |
| C16 | C17 | N2 | H7 | 118.4° | 120.0° |
| C17 | C16 | H5 | H6 | 117.8° | 120.1° |
| C17 | C16 | C15 | H28 | 39.1° | 60.0° |
| C17 | C16 | C15 | H29 | 79.4° | 60.0° |
| C16 | C17 | N2 | H30 | 57.1° | 60.0° |
| C16 | C17 | N2 | H31 | 177.1° | 64.0° |
| N2 | C17 | C16 | H5 | 76.6° | 55.0° |
| N2 | C17 | C16 | H6 | 42.0° | 175.0° |
| C17 | N2 | H30 | H31 | 120.0° | 123.9° |
| O7 | C19 | N3 | C20 | 8.0° | 0.0° |
| O7 | C19 | C13 | H26 | 171.8° | 120.0° |
| O7 | C19 | N3 | H33 | 172.0° | 180.0° |
| C19 | N3 | C20 | H33 | 180.0° | 180.0° |
| C19 | N3 | C20 | C21 | 124.0° | 180.0° |
| N3 | C19 | C13 | H26 | 8.3° | 60.0° |
| C19 | N3 | C20 | H34 | 3.8° | 60.0° |
| C19 | N3 | C20 | H35 | 115.8° | 60.0° |
| N3 | C20 | C21 | O9 | 18.6° | 0.0° |
| N3 | C20 | C21 | H34 | 120.2° | 120.0° |
| N3 | C20 | C21 | H35 | 120.1° | 120.0° |
| N3 | C20 | C21 | O8 | 163.6° | 180.0° |
| N3 | C20 | H34 | H35 | 119.5° | 120.1° |
| O9 | C21 | C20 | O8 | 177.9° | 179.9° |
| O9 | C21 | C20 | H34 | 101.6° | 120.0° |
| O9 | C21 | C20 | H35 | 138.7° | 120.0° |
| O9 | C21 | O8 | H36 | 0.0° | 0.1° |
| C21 | C20 | N3 | H33 | 56.0° | 0.0° |
| C21 | C20 | H34 | H35 | 119.6° | 120.0° |
| C20 | C21 | O8 | H36 | 177.7° | 179.9° |
| O8 | C21 | C20 | H34 | 76.2° | 60.0° |
| O8 | C21 | C20 | H35 | 43.4° | 60.0° |
| H3 | C12 | C13 | H26 | 51.9° | 60.0° |
| H4 | C12 | C13 | H26 | 172.1° | 179.9° |
| H5 | C16 | C17 | H7 | 164.7° | 174.9° |
| H5 | C16 | C15 | H28 | 159.8° | 60.0° |
| H5 | C16 | C15 | H29 | 41.3° | 180.0° |
| H6 | C16 | C17 | H7 | 76.7° | 65.0° |
| H6 | C16 | C15 | H28 | 81.6° | 180.0° |
| H6 | C16 | C15 | H29 | 159.9° | 60.0° |
| H7 | C17 | N2 | H30 | 61.3° | 180.0° |
| H7 | C17 | N2 | H31 | 58.7° | 56.0° |
| H10 | C25 | O12 | H38 | 57.8° | 54.5° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H14 | C5 | C6 | H16 | 35.3° | 27.8° |
| H15 | C4 | C3 | H17 | 64.3° | 54.9° |
| H16 | C6 | O2 | H20 | 61.5° | 58.4° |
| H16 | C6 | C7 | H21 | 125.4° | 119.6° |
| H16 | C6 | C7 | H22 | 5.0° | 2.2° |
| H23 | C9 | H24 | H25 | 120.0° | 120.1° |
| H26 | C13 | N1 | H27 | 169.3° | 145.0° |
| H33 | N3 | C20 | H34 | 176.2° | 120.0° |
| H33 | N3 | C20 | H35 | 64.2° | 120.0° |
