XIA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C9 | sing | 1.53Å | 1.56Å | |
| C9 | C17 | sing | 1.53Å | 1.52Å | |
| C9 | O10 | sing | 1.43Å | 1.40Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| O16 | C8 | sing | 1.43Å | 1.44Å | |
| O10 | C3 | sing | 1.36Å | 1.35Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.39Å | 1.47Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.54Å | |
| C19 | C21 | doub | 1.31Å | 1.36Å | |
| C2 | C1 | doub | 1.37Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.48Å | |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C23 | sing | 1.51Å | 1.50Å | |
| C6 | C11 | sing | 1.48Å | 1.47Å | |
| C11 | O39 | doub | 1.22Å | 1.21Å | |
| C11 | O13 | sing | 1.35Å | 1.34Å | |
| O13 | H1 | sing | 0.97Å | 0.95Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| O16 | H6 | sing | 0.97Å | 0.95Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C9 | C17 | 112.2° | 109.6° |
| C15 | C9 | O10 | 102.9° | 109.7° |
| C15 | C9 | C8 | 110.3° | 109.7° |
| C9 | C15 | H7 | 109.5° | 109.5° |
| C9 | C15 | H8 | 109.4° | 109.5° |
| C9 | C15 | H9 | 109.5° | 109.5° |
| C17 | C9 | O10 | 107.4° | 109.7° |
| C17 | C9 | C8 | 111.6° | 109.7° |
| C9 | C17 | C18 | 115.5° | 109.5° |
| C9 | C17 | H12 | 107.9° | 109.5° |
| C9 | C17 | H13 | 107.9° | 109.5° |
| O10 | C9 | C8 | 112.1° | 108.4° |
| C9 | O10 | C3 | 122.3° | 117.9° |
| C9 | C8 | O16 | 109.9° | 109.8° |
| C9 | C8 | C7 | 110.3° | 108.3° |
| C9 | C8 | H5 | 107.6° | 109.6° |
| C17 | C18 | C19 | 106.9° | 109.5° |
| C18 | C17 | H12 | 107.9° | 109.5° |
| C18 | C17 | H13 | 108.0° | 109.4° |
| C17 | C18 | H14 | 110.1° | 109.4° |
| C17 | C18 | H15 | 110.1° | 109.5° |
| O16 | C8 | C7 | 112.1° | 109.7° |
| O16 | C8 | H5 | 108.8° | 109.7° |
| C8 | O16 | H6 | 109.5° | 114.0° |
| O10 | C3 | C4 | 120.2° | 121.7° |
| O10 | C3 | C2 | 118.0° | 118.3° |
| C8 | C7 | C4 | 105.6° | 109.7° |
| C8 | C7 | H3 | 110.4° | 109.4° |
| C8 | C7 | H4 | 110.4° | 109.5° |
| C7 | C8 | H5 | 107.9° | 109.7° |
| C7 | C4 | C3 | 119.8° | 121.4° |
| C7 | C4 | C5 | 123.1° | 118.6° |
| C4 | C7 | H3 | 110.4° | 109.4° |
| C4 | C7 | H4 | 110.4° | 109.5° |
| C4 | C3 | C2 | 121.8° | 119.9° |
| C3 | C4 | C5 | 117.0° | 120.0° |
| C3 | C2 | C1 | 120.3° | 120.5° |
| C3 | C2 | H10 | 119.8° | 119.8° |
| C4 | C5 | C6 | 118.4° | 120.2° |
| C4 | C5 | H2 | 120.8° | 119.9° |
| C18 | C19 | C21 | 123.6° | 120.1° |
| C19 | C18 | H14 | 110.1° | 109.5° |
| C19 | C18 | H15 | 110.1° | 109.5° |
| C18 | C19 | H16 | 118.2° | 119.9° |
| C19 | C21 | C22 | 118.7° | 120.1° |
| C19 | C21 | C23 | 126.8° | 120.0° |
| C21 | C19 | H16 | 118.2° | 120.0° |
| C2 | C1 | C6 | 118.8° | 119.8° |
| C1 | C2 | H10 | 119.8° | 119.8° |
| C2 | C1 | H11 | 120.6° | 120.1° |
| C5 | C6 | C1 | 123.5° | 119.7° |
| C5 | C6 | C11 | 120.0° | 120.1° |
| C6 | C5 | H2 | 120.8° | 119.9° |
| C22 | C21 | C23 | 114.5° | 120.0° |
| C21 | C22 | H20 | 109.5° | 109.4° |
| C21 | C22 | H21 | 109.5° | 109.4° |
| C21 | C22 | H22 | 109.4° | 109.5° |
| C1 | C6 | C11 | 116.2° | 120.2° |
| C6 | C1 | H11 | 120.6° | 120.1° |
| C21 | C23 | H17 | 109.5° | 109.5° |
| C21 | C23 | H18 | 109.5° | 109.5° |
| C21 | C23 | H19 | 109.5° | 109.4° |
| C6 | C11 | O39 | 116.4° | 120.0° |
| C6 | C11 | O13 | 119.8° | 120.0° |
| O39 | C11 | O13 | 121.9° | 120.0° |
| C11 | O13 | H1 | 109.5° | 117.0° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H7 | C15 | H9 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.4° | 109.4° |
| H17 | C23 | H18 | 109.5° | 109.5° |
| H17 | C23 | H19 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.4° | 109.5° |
| H20 | C22 | H21 | 109.5° | 109.5° |
| H20 | C22 | H22 | 109.5° | 109.5° |
| H21 | C22 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C9 | C17 | O10 | 112.4° | 120.5° |
| C15 | C9 | C17 | C8 | 124.3° | 120.5° |
| C15 | C9 | O10 | C8 | 118.5° | 119.8° |
| C15 | C9 | C17 | C18 | 179.5° | 55.5° |
| C15 | C9 | C8 | O16 | 67.0° | 64.8° |
| C15 | C9 | O10 | C3 | 94.5° | 70.5° |
| C15 | C9 | C8 | C7 | 57.1° | 55.0° |
| C15 | C9 | C8 | H5 | 174.6° | 174.6° |
| C9 | C15 | H7 | H8 | 120.0° | 120.0° |
| C9 | C15 | H7 | H9 | 120.0° | 120.0° |
| C9 | C15 | H8 | H9 | 120.0° | 120.0° |
| C15 | C9 | C17 | H12 | 58.6° | 64.5° |
| C15 | C9 | C17 | H13 | 59.6° | 175.5° |
| C17 | C9 | O10 | C8 | 122.9° | 119.7° |
| C9 | C17 | C18 | H12 | 120.9° | 120.1° |
| C9 | C17 | C18 | H13 | 120.9° | 120.0° |
| C17 | C9 | C8 | O16 | 58.4° | 55.7° |
| C17 | C9 | O10 | C3 | 147.0° | 169.0° |
| C17 | C9 | C8 | C7 | 177.5° | 175.5° |
| C9 | C17 | C18 | C19 | 167.3° | 179.9° |
| C17 | C9 | C8 | H5 | 60.0° | 64.9° |
| C17 | C9 | C15 | H7 | 180.0° | 60.0° |
| C17 | C9 | C15 | H8 | 60.0° | 180.0° |
| C17 | C9 | C15 | H9 | 60.0° | 60.0° |
| C9 | C17 | H12 | H13 | 117.2° | 120.0° |
| C9 | C17 | C18 | H14 | 47.7° | 60.0° |
| C9 | C17 | C18 | H15 | 73.1° | 60.0° |
| O10 | C9 | C17 | C18 | 67.1° | 65.0° |
| O10 | C9 | C8 | O16 | 178.9° | 175.4° |
| O10 | C9 | C8 | C7 | 57.0° | 64.8° |
| C9 | O10 | C3 | C4 | 3.2° | 17.2° |
| C9 | O10 | C3 | C2 | 175.5° | 162.8° |
| O10 | C9 | C8 | H5 | 60.5° | 54.9° |
| O10 | C9 | C15 | H7 | 64.9° | 60.5° |
| O10 | C9 | C15 | H8 | 175.2° | 59.5° |
| O10 | C9 | C15 | H9 | 55.2° | 179.5° |
| O10 | C9 | C17 | H12 | 53.8° | 175.0° |
| O10 | C9 | C17 | H13 | 172.0° | 55.0° |
| C8 | C9 | C17 | C18 | 56.2° | 176.0° |
| C9 | C8 | O16 | C7 | 123.0° | 118.9° |
| C9 | C8 | O16 | H5 | 117.7° | 120.5° |
| C8 | C9 | O10 | C3 | 24.0° | 49.3° |
| C9 | C8 | C7 | H5 | 117.3° | 119.6° |
| C9 | C8 | C7 | C4 | 58.6° | 48.1° |
| C9 | C8 | C7 | H3 | 177.9° | 71.9° |
| C9 | C8 | C7 | H4 | 60.8° | 168.2° |
| C9 | C8 | O16 | H6 | 180.0° | 178.9° |
| C8 | C9 | C15 | H7 | 54.9° | 179.5° |
| C8 | C9 | C15 | H8 | 65.0° | 59.5° |
| C8 | C9 | C15 | H9 | 175.0° | 60.5° |
| C8 | C9 | C17 | H12 | 177.1° | 56.0° |
| C8 | C9 | C17 | H13 | 64.7° | 64.0° |
| C17 | C18 | C19 | H14 | 119.6° | 120.0° |
| C17 | C18 | C19 | H15 | 119.6° | 120.1° |
| C17 | C18 | C19 | C21 | 165.9° | 121.5° |
| C18 | C17 | H12 | H13 | 117.3° | 120.0° |
| C17 | C18 | H14 | H15 | 121.2° | 120.0° |
| C17 | C18 | C19 | H16 | 14.1° | 58.5° |
| O16 | C8 | C7 | H5 | 119.8° | 120.6° |
| O16 | C8 | C7 | C4 | 178.6° | 167.9° |
| O16 | C8 | C7 | H3 | 59.2° | 47.9° |
| O16 | C8 | C7 | H4 | 62.0° | 72.0° |
| O10 | C3 | C4 | C7 | 2.1° | 0.4° |
| O10 | C3 | C4 | C2 | 178.7° | 180.0° |
| O10 | C3 | C4 | C5 | 175.1° | 179.8° |
| O10 | C3 | C2 | C1 | 174.9° | 179.5° |
| O10 | C3 | C2 | H10 | 5.1° | 0.1° |
| C8 | C7 | C4 | H3 | 119.4° | 120.0° |
| C8 | C7 | C4 | H4 | 119.4° | 120.1° |
| C8 | C7 | C4 | C3 | 33.0° | 17.7° |
| C8 | C7 | C4 | C5 | 144.0° | 162.4° |
| C8 | C7 | H3 | H4 | 121.8° | 119.9° |
| C7 | C8 | O16 | H6 | 57.0° | 60.0° |
| C7 | C4 | C3 | C5 | 177.2° | 179.9° |
| C7 | C4 | C3 | C2 | 179.2° | 179.7° |
| C7 | C4 | C5 | C6 | 179.7° | 179.8° |
| C7 | C4 | C5 | H2 | 0.3° | 0.2° |
| C4 | C7 | H3 | H4 | 121.8° | 119.9° |
| C4 | C7 | C8 | H5 | 58.8° | 71.5° |
| C4 | C3 | C2 | C1 | 3.8° | 0.5° |
| C3 | C4 | C5 | C6 | 2.6° | 0.1° |
| C3 | C4 | C5 | H2 | 177.4° | 179.9° |
| C3 | C4 | C7 | H3 | 152.4° | 102.4° |
| C3 | C4 | C7 | H4 | 86.4° | 137.8° |
| C4 | C3 | C2 | H10 | 176.2° | 179.9° |
| C2 | C3 | C4 | C5 | 3.6° | 0.2° |
| C3 | C2 | C1 | H10 | 180.0° | 179.7° |
| C3 | C2 | C1 | C6 | 2.9° | 0.6° |
| C3 | C2 | C1 | H11 | 177.0° | 179.9° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.0° | 0.2° |
| C4 | C5 | C6 | C11 | 175.1° | 180.0° |
| C5 | C4 | C7 | H3 | 24.6° | 77.5° |
| C5 | C4 | C7 | H4 | 96.6° | 42.3° |
| C18 | C19 | C21 | H16 | 180.0° | 180.0° |
| C18 | C19 | C21 | C22 | 177.5° | 174.1° |
| C18 | C19 | C21 | C23 | 4.5° | 5.9° |
| C19 | C18 | C17 | H12 | 71.8° | 60.0° |
| C19 | C18 | C17 | H13 | 46.5° | 60.0° |
| C19 | C18 | H14 | H15 | 121.2° | 120.0° |
| C19 | C21 | C22 | C23 | 178.2° | 179.9° |
| C21 | C19 | C18 | H14 | 74.5° | 1.5° |
| C21 | C19 | C18 | H15 | 46.3° | 118.5° |
| C19 | C21 | C23 | H17 | 180.0° | 84.7° |
| C19 | C21 | C23 | H18 | 60.0° | 155.2° |
| C19 | C21 | C23 | H19 | 60.0° | 35.2° |
| C19 | C21 | C22 | H20 | 180.0° | 0.0° |
| C19 | C21 | C22 | H21 | 60.0° | 120.0° |
| C19 | C21 | C22 | H22 | 60.0° | 119.9° |
| C2 | C1 | C6 | C5 | 2.1° | 0.4° |
| C2 | C1 | C6 | H11 | 180.0° | 179.5° |
| C2 | C1 | C6 | C11 | 175.5° | 179.8° |
| C5 | C6 | C1 | C11 | 173.4° | 179.8° |
| C5 | C6 | C11 | O39 | 2.1° | 0.1° |
| C5 | C6 | C11 | O13 | 162.4° | 179.7° |
| C5 | C6 | C1 | H11 | 177.9° | 179.9° |
| C22 | C21 | C19 | H16 | 2.5° | 5.9° |
| C22 | C21 | C23 | H17 | 2.0° | 95.2° |
| C22 | C21 | C23 | H18 | 122.0° | 24.8° |
| C22 | C21 | C23 | H19 | 118.1° | 144.8° |
| C21 | C22 | H20 | H21 | 120.0° | 119.9° |
| C21 | C22 | H20 | H22 | 120.0° | 120.0° |
| C21 | C22 | H21 | H22 | 120.0° | 120.0° |
| C1 | C6 | C11 | O39 | 175.7° | 179.7° |
| C1 | C6 | C11 | O13 | 11.2° | 0.5° |
| C1 | C6 | C5 | H2 | 178.0° | 179.8° |
| C6 | C1 | C2 | H10 | 177.0° | 179.8° |
| C23 | C21 | C19 | H16 | 175.4° | 174.2° |
| C21 | C23 | H17 | H18 | 120.0° | 120.0° |
| C21 | C23 | H17 | H19 | 120.0° | 120.0° |
| C21 | C23 | H18 | H19 | 120.0° | 120.0° |
| C23 | C21 | C22 | H20 | 1.8° | 180.0° |
| C23 | C21 | C22 | H21 | 118.2° | 60.1° |
| C23 | C21 | C22 | H22 | 121.8° | 60.0° |
| C6 | C11 | O39 | O13 | 164.2° | 179.8° |
| C6 | C11 | O13 | H1 | 163.7° | 179.7° |
| C11 | C6 | C5 | H2 | 4.9° | 0.0° |
| C11 | C6 | C1 | H11 | 4.5° | 0.3° |
| O39 | C11 | O13 | H1 | 0.0° | 0.0° |
| H3 | C7 | C8 | H5 | 60.6° | 168.4° |
| H4 | C7 | C8 | H5 | 178.2° | 48.6° |
| H5 | C8 | O16 | H6 | 62.3° | 60.6° |
| H7 | C15 | H8 | H9 | 120.0° | 120.0° |
| H10 | C2 | C1 | H11 | 3.0° | 0.3° |
| H12 | C17 | C18 | H14 | 168.6° | 180.0° |
| H12 | C17 | C18 | H15 | 47.8° | 60.1° |
| H13 | C17 | C18 | H14 | 73.2° | 60.0° |
| H13 | C17 | C18 | H15 | 166.1° | 180.0° |
| H14 | C18 | C19 | H16 | 105.5° | 178.5° |
| H15 | C18 | C19 | H16 | 133.7° | 61.5° |
| H17 | C23 | H18 | H19 | 120.0° | 120.0° |
| H20 | C22 | H21 | H22 | 120.0° | 120.1° |
