56X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C18 | doub | 1.22Å | 1.28Å | |
| O2 | C12 | doub | 1.21Å | 1.18Å | |
| C18 | O4 | sing | 1.35Å | 1.25Å | |
| C18 | C15 | sing | 1.41Å | 1.55Å | |
| C12 | N8 | sing | 1.36Å | 1.40Å | |
| C12 | C10 | sing | 1.52Å | 1.50Å | |
| C15 | N8 | sing | 1.40Å | 1.35Å | |
| C15 | C14 | doub | 1.35Å | 1.52Å | |
| N8 | C09 | sing | 1.48Å | 1.45Å | |
| C16 | C11 | sing | 1.53Å | 1.59Å | |
| C17 | C13 | sing | 1.53Å | 1.52Å | |
| C10 | C09 | sing | 1.53Å | 1.43Å | |
| C10 | C13 | sing | 1.53Å | 1.56Å | |
| C14 | C11 | sing | 1.51Å | 1.33Å | |
| C14 | S1 | sing | 1.76Å | 1.82Å | |
| C09 | C11 | sing | 1.54Å | 1.62Å | |
| C13 | O3 | sing | 1.43Å | 1.39Å | |
| C23 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | S1 | sing | 1.81Å | 1.81Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| O6 | C21 | sing | 1.45Å | 1.41Å | |
| O6 | C20 | sing | 1.34Å | 1.42Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C20 | O7 | doub | 1.21Å | 1.18Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| O3 | H22 | sing | 0.97Å | 0.95Å | |
| O4 | H23 | sing | 0.97Å | 0.95Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C18 | O4 | 115.4° | 120.0° |
| O5 | C18 | C15 | 128.2° | 120.0° |
| O2 | C12 | N8 | 138.5° | 134.1° |
| O2 | C12 | C10 | 136.5° | 134.1° |
| O4 | C18 | C15 | 116.3° | 120.0° |
| C18 | O4 | H23 | 109.5° | 114.0° |
| C18 | C15 | N8 | 134.0° | 123.5° |
| C18 | C15 | C14 | 124.2° | 123.6° |
| N8 | C12 | C10 | 84.9° | 91.8° |
| C12 | N8 | C15 | 149.6° | 118.3° |
| C12 | N8 | C09 | 96.2° | 94.8° |
| C12 | C10 | C09 | 93.0° | 86.5° |
| C12 | C10 | C13 | 115.9° | 113.7° |
| C12 | C10 | H1 | 110.6° | 113.7° |
| N8 | C15 | C14 | 101.0° | 112.9° |
| C15 | N8 | C09 | 112.6° | 108.8° |
| C15 | C14 | C11 | 108.0° | 108.8° |
| C15 | C14 | S1 | 121.4° | 125.6° |
| N8 | C09 | C10 | 85.8° | 86.8° |
| N8 | C09 | C11 | 91.0° | 104.6° |
| N8 | C09 | H11 | 115.7° | 117.2° |
| C16 | C11 | C14 | 111.1° | 110.5° |
| C16 | C11 | C09 | 113.2° | 110.4° |
| C11 | C16 | H14 | 109.5° | 109.5° |
| C11 | C16 | H15 | 109.5° | 109.5° |
| C11 | C16 | H16 | 109.5° | 109.5° |
| C16 | C11 | H3 | 108.9° | 110.3° |
| C17 | C13 | C10 | 109.4° | 109.5° |
| C17 | C13 | O3 | 108.4° | 109.4° |
| C17 | C13 | H2 | 109.1° | 109.4° |
| C13 | C17 | H4 | 109.5° | 109.5° |
| C13 | C17 | H5 | 109.5° | 109.5° |
| C13 | C17 | H6 | 109.4° | 109.5° |
| C09 | C10 | C13 | 114.9° | 113.7° |
| C10 | C09 | C11 | 126.7° | 114.3° |
| C09 | C10 | H1 | 111.7° | 113.7° |
| C10 | C09 | H11 | 116.2° | 115.7° |
| C10 | C13 | O3 | 110.3° | 109.5° |
| C13 | C10 | H1 | 109.9° | 113.0° |
| C10 | C13 | H2 | 108.6° | 109.5° |
| C11 | C14 | S1 | 114.9° | 125.6° |
| C14 | C11 | C09 | 102.0° | 104.6° |
| C14 | C11 | H3 | 112.9° | 110.4° |
| C14 | S1 | C19 | 114.6° | 100.0° |
| C11 | C09 | H11 | 112.9° | 114.8° |
| C09 | C11 | H3 | 108.7° | 110.4° |
| O3 | C13 | H2 | 110.9° | 109.5° |
| C13 | O3 | H22 | 109.5° | 114.0° |
| C23 | C21 | O6 | 111.6° | 109.5° |
| C23 | C21 | C22 | 103.8° | 109.5° |
| C23 | C21 | H7 | 108.8° | 109.5° |
| C21 | C23 | H19 | 109.5° | 109.4° |
| C21 | C23 | H20 | 109.5° | 109.5° |
| C21 | C23 | H21 | 109.5° | 109.4° |
| S1 | C19 | C20 | 109.0° | 109.4° |
| S1 | C19 | H17 | 109.6° | 109.4° |
| S1 | C19 | H18 | 109.6° | 109.5° |
| C19 | C20 | O6 | 119.3° | 120.0° |
| C19 | C20 | O7 | 115.2° | 120.0° |
| C20 | C19 | H17 | 109.6° | 109.5° |
| C20 | C19 | H18 | 109.6° | 109.4° |
| C21 | O6 | C20 | 123.9° | 117.0° |
| O6 | C21 | C22 | 112.8° | 109.5° |
| O6 | C21 | H7 | 110.5° | 109.5° |
| O6 | C20 | O7 | 125.5° | 120.0° |
| C22 | C21 | H7 | 109.0° | 109.5° |
| C21 | C22 | H8 | 109.5° | 109.5° |
| C21 | C22 | H9 | 109.5° | 109.5° |
| C21 | C22 | H10 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.4° | 109.4° |
| H4 | C17 | H6 | 109.5° | 109.4° |
| H5 | C17 | H6 | 109.5° | 109.4° |
| H8 | C22 | H9 | 109.4° | 109.6° |
| H8 | C22 | H10 | 109.4° | 109.4° |
| H9 | C22 | H10 | 109.5° | 109.4° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H16 | 109.5° | 109.4° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.6° |
| H19 | C23 | H20 | 109.5° | 109.5° |
| H19 | C23 | H21 | 109.4° | 109.5° |
| H20 | C23 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C18 | O4 | C15 | 178.2° | 180.0° |
| O5 | C18 | C15 | N8 | 50.8° | 5.1° |
| O5 | C18 | C15 | C14 | 117.1° | 174.8° |
| O5 | C18 | O4 | H23 | 0.0° | 5.0° |
| O2 | C12 | N8 | C10 | 177.1° | 179.9° |
| O2 | C12 | N8 | C15 | 19.9° | 68.6° |
| O2 | C12 | N8 | C09 | 178.7° | 177.0° |
| O2 | C12 | C10 | C09 | 178.9° | 177.1° |
| O2 | C12 | C10 | C13 | 59.3° | 62.7° |
| O2 | C12 | C10 | H1 | 66.6° | 68.4° |
| O4 | C18 | C15 | N8 | 131.3° | 174.9° |
| O4 | C18 | C15 | C14 | 60.8° | 5.1° |
| C18 | C15 | N8 | C12 | 36.9° | 77.3° |
| C18 | C15 | N8 | C14 | 169.8° | 180.0° |
| C18 | C15 | N8 | C09 | 163.1° | 176.3° |
| C18 | C15 | C14 | C11 | 162.3° | 179.1° |
| C18 | C15 | C14 | S1 | 62.0° | 0.9° |
| C15 | C18 | O4 | H23 | 178.2° | 175.0° |
| C12 | N8 | C15 | C09 | 159.9° | 106.5° |
| C12 | N8 | C15 | C14 | 132.9° | 102.7° |
| N8 | C12 | C10 | C09 | 1.7° | 2.9° |
| N8 | C12 | C10 | C13 | 117.9° | 117.3° |
| C12 | N8 | C09 | C11 | 125.0° | 117.3° |
| N8 | C12 | C10 | H1 | 116.2° | 111.5° |
| C12 | N8 | C09 | H11 | 118.8° | 114.3° |
| C10 | C12 | N8 | C15 | 163.0° | 111.3° |
| C12 | C10 | C13 | C17 | 64.6° | 83.0° |
| C12 | C10 | C09 | C13 | 120.4° | 114.4° |
| C12 | C10 | C09 | H1 | 113.6° | 114.5° |
| C12 | C10 | C13 | H1 | 126.3° | 131.6° |
| C12 | C10 | C09 | C11 | 86.5° | 107.3° |
| C12 | C10 | C13 | O3 | 176.1° | 157.0° |
| C12 | C10 | C13 | H2 | 54.4° | 36.9° |
| C12 | C10 | C09 | H11 | 118.3° | 116.0° |
| C15 | N8 | C09 | C10 | 171.6° | 119.1° |
| N8 | C15 | C14 | C11 | 8.9° | 1.0° |
| N8 | C15 | C14 | S1 | 126.9° | 179.1° |
| C15 | N8 | C09 | C11 | 44.9° | 4.8° |
| C15 | N8 | C09 | H11 | 71.2° | 123.6° |
| C14 | C15 | N8 | C09 | 27.1° | 3.8° |
| C15 | C14 | C11 | C16 | 85.0° | 116.8° |
| C15 | C14 | C11 | S1 | 138.9° | 180.0° |
| C15 | C14 | C11 | C09 | 35.8° | 2.1° |
| C15 | C14 | S1 | C19 | 37.4° | 115.2° |
| C15 | C14 | C11 | H3 | 152.3° | 120.9° |
| N8 | C09 | C11 | C16 | 72.7° | 114.8° |
| N8 | C09 | C10 | C11 | 88.1° | 104.6° |
| N8 | C09 | C10 | H11 | 116.7° | 118.7° |
| N8 | C09 | C10 | C13 | 118.8° | 117.1° |
| N8 | C09 | C11 | C14 | 46.7° | 4.1° |
| N8 | C09 | C11 | H11 | 118.6° | 129.8° |
| N8 | C09 | C10 | H1 | 115.2° | 111.8° |
| N8 | C09 | C11 | H3 | 166.2° | 122.9° |
| C16 | C11 | C09 | C10 | 12.9° | 21.7° |
| C16 | C11 | C14 | C09 | 120.9° | 118.8° |
| C16 | C11 | C14 | H3 | 122.7° | 122.3° |
| C16 | C11 | C14 | S1 | 136.0° | 63.3° |
| C16 | C11 | C09 | H3 | 121.2° | 122.3° |
| C16 | C11 | C09 | H11 | 168.8° | 115.4° |
| C11 | C16 | H14 | H15 | 120.0° | 120.0° |
| C11 | C16 | H14 | H16 | 120.0° | 120.0° |
| C11 | C16 | H15 | H16 | 120.0° | 120.0° |
| C17 | C13 | C10 | C09 | 171.4° | 180.0° |
| C17 | C13 | C10 | O3 | 119.2° | 120.0° |
| C17 | C13 | C10 | H2 | 119.0° | 120.0° |
| C17 | C13 | O3 | H2 | 119.8° | 120.0° |
| C17 | C13 | C10 | H1 | 61.6° | 48.5° |
| C13 | C17 | H4 | H5 | 120.0° | 120.1° |
| C13 | C17 | H4 | H6 | 120.0° | 120.0° |
| C13 | C17 | H5 | H6 | 120.0° | 120.0° |
| C17 | C13 | O3 | H22 | 180.0° | 60.0° |
| C09 | C10 | C13 | H1 | 127.0° | 131.5° |
| C10 | C09 | C11 | C14 | 132.3° | 97.2° |
| C10 | C09 | C11 | H11 | 155.9° | 137.1° |
| C09 | C10 | C13 | O3 | 69.4° | 60.1° |
| C09 | C10 | C13 | H2 | 52.3° | 60.0° |
| C10 | C09 | C11 | H3 | 108.3° | 144.0° |
| C13 | C10 | C09 | C11 | 153.1° | 138.3° |
| C10 | C13 | O3 | H2 | 120.4° | 120.1° |
| C10 | C13 | C17 | H4 | 180.0° | 60.0° |
| C10 | C13 | C17 | H5 | 60.0° | 180.0° |
| C10 | C13 | C17 | H6 | 60.0° | 60.0° |
| C13 | C10 | C09 | H11 | 2.1° | 1.6° |
| C10 | C13 | O3 | H22 | 60.2° | 59.9° |
| C14 | C11 | C09 | H3 | 119.4° | 118.8° |
| C11 | C14 | S1 | C19 | 170.3° | 64.7° |
| C14 | C11 | C09 | H11 | 71.8° | 125.8° |
| C14 | C11 | C16 | H14 | 180.0° | 48.3° |
| C14 | C11 | C16 | H15 | 60.0° | 71.7° |
| C14 | C11 | C16 | H16 | 60.0° | 168.3° |
| S1 | C14 | C11 | C09 | 103.1° | 177.9° |
| C14 | S1 | C19 | C20 | 121.1° | 175.0° |
| C14 | S1 | C19 | H17 | 119.0° | 65.1° |
| C14 | S1 | C19 | H18 | 1.1° | 55.0° |
| S1 | C14 | C11 | H3 | 13.3° | 59.1° |
| C11 | C09 | C10 | H1 | 27.0° | 7.2° |
| C09 | C11 | C16 | H14 | 66.0° | 67.0° |
| C09 | C11 | C16 | H15 | 54.0° | 173.0° |
| C09 | C11 | C16 | H16 | 174.0° | 53.0° |
| O3 | C13 | C10 | H1 | 57.6° | 71.5° |
| O3 | C13 | C17 | H4 | 59.6° | 60.0° |
| O3 | C13 | C17 | H5 | 179.6° | 60.0° |
| O3 | C13 | C17 | H6 | 60.4° | 180.0° |
| C23 | C21 | O6 | C22 | 116.4° | 120.0° |
| C23 | C21 | O6 | H7 | 121.2° | 120.0° |
| C23 | C21 | O6 | C20 | 153.4° | 150.0° |
| C23 | C21 | C22 | H7 | 115.8° | 120.0° |
| C23 | C21 | C22 | H8 | 180.0° | 60.0° |
| C23 | C21 | C22 | H9 | 60.0° | 179.9° |
| C23 | C21 | C22 | H10 | 60.0° | 60.0° |
| C21 | C23 | H19 | H20 | 120.0° | 120.0° |
| C21 | C23 | H19 | H21 | 120.0° | 119.9° |
| C21 | C23 | H20 | H21 | 120.0° | 120.0° |
| S1 | C19 | C20 | H17 | 119.9° | 119.9° |
| S1 | C19 | C20 | H18 | 119.9° | 120.0° |
| S1 | C19 | C20 | O6 | 140.0° | 180.0° |
| S1 | C19 | C20 | O7 | 39.3° | 0.0° |
| S1 | C19 | H17 | H18 | 120.2° | 120.0° |
| C19 | C20 | O6 | C21 | 175.3° | 180.0° |
| C19 | C20 | O6 | O7 | 179.2° | 179.9° |
| C20 | C19 | H17 | H18 | 120.2° | 120.0° |
| O6 | C21 | C22 | H7 | 123.2° | 120.0° |
| C21 | O6 | C20 | O7 | 5.5° | 0.1° |
| O6 | C21 | C22 | H8 | 59.0° | 179.9° |
| O6 | C21 | C22 | H9 | 61.0° | 60.0° |
| O6 | C21 | C22 | H10 | 179.0° | 60.0° |
| O6 | C21 | C23 | H19 | 180.0° | 60.0° |
| O6 | C21 | C23 | H20 | 60.0° | 60.0° |
| O6 | C21 | C23 | H21 | 60.0° | 180.0° |
| C20 | O6 | C21 | C22 | 37.0° | 90.0° |
| C20 | O6 | C21 | H7 | 85.4° | 30.0° |
| O6 | C20 | C19 | H17 | 100.1° | 60.1° |
| O6 | C20 | C19 | H18 | 20.1° | 60.0° |
| C21 | C22 | H8 | H9 | 120.0° | 120.0° |
| C21 | C22 | H8 | H10 | 120.0° | 120.0° |
| C21 | C22 | H9 | H10 | 120.0° | 120.0° |
| C22 | C21 | C23 | H19 | 58.2° | 60.0° |
| C22 | C21 | C23 | H20 | 61.8° | 180.0° |
| C22 | C21 | C23 | H21 | 178.2° | 60.0° |
| O7 | C20 | C19 | H17 | 80.7° | 120.0° |
| O7 | C20 | C19 | H18 | 159.2° | 119.9° |
| H1 | C10 | C13 | H2 | 179.3° | 168.5° |
| H1 | C10 | C09 | H11 | 128.2° | 129.5° |
| H2 | C13 | C17 | H4 | 61.3° | 180.0° |
| H2 | C13 | C17 | H5 | 58.7° | 60.0° |
| H2 | C13 | C17 | H6 | 178.8° | 60.0° |
| H2 | C13 | O3 | H22 | 60.2° | 180.0° |
| H4 | C17 | H5 | H6 | 120.0° | 119.9° |
| H7 | C21 | C22 | H8 | 64.2° | 60.1° |
| H7 | C21 | C22 | H9 | 175.8° | 60.0° |
| H7 | C21 | C22 | H10 | 55.8° | 180.0° |
| H7 | C21 | C23 | H19 | 57.7° | 180.0° |
| H7 | C21 | C23 | H20 | 177.8° | 60.0° |
| H7 | C21 | C23 | H21 | 62.2° | 60.0° |
| H8 | C22 | H9 | H10 | 119.9° | 120.0° |
| H11 | C09 | C11 | H3 | 47.6° | 6.9° |
| H14 | C16 | H15 | H16 | 120.0° | 119.9° |
| H14 | C16 | C11 | H3 | 55.0° | 170.7° |
| H15 | C16 | C11 | H3 | 175.0° | 50.7° |
| H16 | C16 | C11 | H3 | 65.0° | 69.3° |
| H19 | C23 | H20 | H21 | 119.9° | 120.0° |
