IX1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.51Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | C8 | sing | 1.48Å | 1.48Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O12 | sing | 1.34Å | 1.39Å | Aromatic |
| C7 | C15 | doub | 1.37Å | 1.37Å | Aromatic |
| O12 | N13 | sing | 1.21Å | 1.40Å | Aromatic |
| N13 | C14 | doub | 1.31Å | 1.35Å | Aromatic |
| C14 | C15 | sing | 1.42Å | 1.48Å | Aromatic |
| C14 | C16 | sing | 1.48Å | 1.54Å | |
| C15 | C9 | sing | 1.51Å | 1.52Å | |
| C16 | O1 | sing | 1.35Å | 1.36Å | |
| C16 | O2 | doub | 1.21Å | 1.21Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C8 | C41 | doub | 1.33Å | 1.36Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C32 | C33 | doub | 1.39Å | 1.45Å | Aromatic |
| C32 | C37 | sing | 1.40Å | 1.46Å | Aromatic |
| C32 | O3 | sing | 1.36Å | 1.45Å | |
| C33 | C34 | sing | 1.38Å | 1.42Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.10Å | |
| C34 | C35 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.10Å | |
| C35 | C36 | sing | 1.38Å | 1.42Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.10Å | |
| C36 | C37 | doub | 1.40Å | 1.44Å | Aromatic |
| C36 | O14 | sing | 1.36Å | 1.38Å | |
| C37 | C38 | sing | 1.47Å | 1.50Å | |
| C38 | O11 | doub | 1.21Å | 1.21Å | |
| C38 | O13 | sing | 1.35Å | 1.35Å | |
| O13 | C39 | sing | 1.45Å | 1.46Å | |
| C39 | H391 | sing | 1.09Å | 1.11Å | |
| C39 | H392 | sing | 1.09Å | 1.12Å | |
| C39 | H393 | sing | 1.09Å | 1.12Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| O3 | C40 | sing | 1.43Å | 1.45Å | |
| C40 | C41 | sing | 1.51Å | 1.51Å | |
| C40 | H401 | sing | 1.09Å | 1.12Å | |
| C40 | H402 | sing | 1.09Å | 1.11Å | |
| C41 | H41 | sing | 1.08Å | 1.10Å | |
| C9 | O4 | sing | 1.43Å | 1.42Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.8° | 120.1° |
| C2 | C1 | H1 | 119.9° | 119.9° |
| C1 | C2 | C3 | 118.1° | 119.8° |
| C1 | C2 | C7 | 124.5° | 120.0° |
| C6 | C1 | H1 | 119.4° | 119.9° |
| C1 | C6 | C5 | 120.3° | 120.3° |
| C1 | C6 | H6 | 120.1° | 119.9° |
| C3 | C2 | C7 | 117.3° | 120.1° |
| C2 | C3 | C4 | 121.7° | 119.8° |
| C2 | C3 | H3 | 119.3° | 120.2° |
| C2 | C7 | O12 | 117.3° | 126.8° |
| C2 | C7 | C15 | 131.3° | 126.9° |
| C4 | C3 | H3 | 119.0° | 120.0° |
| C3 | C4 | C5 | 119.3° | 119.8° |
| C3 | C4 | C8 | 119.1° | 120.1° |
| C5 | C4 | C8 | 121.6° | 120.1° |
| C4 | C5 | C6 | 119.8° | 120.2° |
| C4 | C5 | H5 | 120.6° | 120.0° |
| C4 | C8 | C41 | 115.9° | 120.1° |
| C4 | C8 | H8 | 125.9° | 120.1° |
| C6 | C5 | H5 | 119.6° | 119.9° |
| C5 | C6 | H6 | 119.6° | 119.9° |
| O12 | C7 | C15 | 111.4° | 106.3° |
| C7 | O12 | N13 | 107.0° | 111.8° |
| C7 | C15 | C14 | 104.3° | 103.9° |
| C7 | C15 | C9 | 134.5° | 128.0° |
| O12 | N13 | C14 | 109.2° | 111.8° |
| N13 | C14 | C15 | 108.1° | 106.2° |
| N13 | C14 | C16 | 124.0° | 126.9° |
| C15 | C14 | C16 | 128.0° | 126.9° |
| C14 | C15 | C9 | 121.2° | 128.1° |
| C14 | C16 | O1 | 116.2° | 120.0° |
| C14 | C16 | O2 | 120.9° | 120.0° |
| C15 | C9 | O4 | 112.4° | 109.4° |
| C15 | C9 | H91 | 111.1° | 109.5° |
| C15 | C9 | H92 | 111.2° | 109.4° |
| O1 | C16 | O2 | 123.0° | 120.0° |
| C16 | O1 | HO1 | 116.2° | 120.0° |
| C41 | C8 | H8 | 118.2° | 119.9° |
| C8 | C41 | C40 | 132.8° | 120.1° |
| C8 | C41 | H41 | 106.8° | 120.0° |
| C33 | C32 | C37 | 117.1° | 119.7° |
| C33 | C32 | O3 | 122.3° | 120.1° |
| C32 | C33 | C34 | 122.3° | 120.3° |
| C32 | C33 | H33 | 120.1° | 119.9° |
| C37 | C32 | O3 | 120.6° | 120.2° |
| C32 | C37 | C36 | 119.3° | 119.6° |
| C32 | C37 | C38 | 123.2° | 120.2° |
| C32 | O3 | C40 | 118.0° | 106.9° |
| C34 | C33 | H33 | 117.6° | 119.9° |
| C33 | C34 | C35 | 119.7° | 120.5° |
| C33 | C34 | H34 | 120.7° | 119.8° |
| C35 | C34 | H34 | 119.6° | 119.7° |
| C34 | C35 | C36 | 120.5° | 120.2° |
| C34 | C35 | H35 | 119.3° | 119.9° |
| C36 | C35 | H35 | 120.2° | 119.9° |
| C35 | C36 | C37 | 121.2° | 119.7° |
| C35 | C36 | O14 | 115.2° | 120.1° |
| C37 | C36 | O14 | 123.6° | 120.2° |
| C36 | C37 | C38 | 117.5° | 120.2° |
| C36 | O14 | H14 | 115.2° | 106.8° |
| C37 | C38 | O11 | 120.9° | 120.1° |
| C37 | C38 | O13 | 116.7° | 119.9° |
| O11 | C38 | O13 | 122.4° | 120.0° |
| C38 | O13 | C39 | 119.3° | 120.0° |
| O13 | C39 | H391 | 108.7° | 109.5° |
| O13 | C39 | H392 | 119.4° | 109.4° |
| O13 | C39 | H393 | 108.6° | 109.5° |
| H391 | C39 | H392 | 108.7° | 109.4° |
| H391 | C39 | H393 | 101.4° | 109.5° |
| H392 | C39 | H393 | 108.7° | 109.5° |
| O3 | C40 | C41 | 115.7° | 109.5° |
| O3 | C40 | H401 | 109.9° | 109.5° |
| O3 | C40 | H402 | 109.9° | 109.5° |
| C41 | C40 | H401 | 109.9° | 109.4° |
| C41 | C40 | H402 | 109.9° | 109.5° |
| C40 | C41 | H41 | 120.4° | 120.0° |
| H401 | C40 | H402 | 100.3° | 109.4° |
| O4 | C9 | H91 | 111.1° | 109.4° |
| O4 | C9 | H92 | 111.1° | 109.5° |
| C9 | O4 | HO4 | 112.4° | 106.8° |
| H91 | C9 | H92 | 99.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C7 | 179.6° | 179.8° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C1 | C2 | C7 | O12 | 173.0° | 140.3° |
| C1 | C2 | C7 | C15 | 6.6° | 40.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C6 | C1 | C2 | C7 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| H1 | C1 | C2 | C3 | 179.8° | 179.8° |
| H1 | C1 | C2 | C7 | 0.3° | 0.0° |
| H1 | C1 | C6 | C5 | 179.8° | 180.0° |
| H1 | C1 | C6 | H6 | 0.2° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.0° | 0.6° |
| C2 | C3 | C4 | C8 | 179.7° | 179.8° |
| C3 | C2 | C7 | O12 | 6.5° | 39.5° |
| C3 | C2 | C7 | C15 | 173.9° | 140.2° |
| C7 | C2 | C3 | C4 | 179.6° | 179.7° |
| C7 | C2 | C3 | H3 | 0.4° | 0.3° |
| C2 | C7 | O12 | C15 | 179.6° | 179.8° |
| C2 | C7 | O12 | N13 | 179.4° | 180.0° |
| C2 | C7 | C15 | C14 | 179.2° | 179.9° |
| C2 | C7 | C15 | C9 | 0.4° | 0.3° |
| C3 | C4 | C5 | C8 | 179.7° | 179.6° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H5 | 179.9° | 179.7° |
| C3 | C4 | C8 | C41 | 68.0° | 179.7° |
| C3 | C4 | C8 | H8 | 112.0° | 0.4° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| H3 | C3 | C4 | C8 | 0.3° | 0.4° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C8 | C41 | 111.7° | 0.1° |
| C5 | C4 | C8 | H8 | 68.3° | 180.0° |
| C8 | C4 | C5 | C6 | 179.7° | 180.0° |
| C8 | C4 | C5 | H5 | 0.3° | 0.1° |
| C4 | C8 | C41 | H8 | 180.0° | 179.9° |
| C4 | C8 | C41 | C40 | 179.6° | 180.0° |
| C4 | C8 | C41 | H41 | 0.4° | 0.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| C7 | O12 | N13 | C14 | 0.1° | 0.0° |
| O12 | C7 | C15 | C14 | 0.4° | 0.3° |
| O12 | C7 | C15 | C9 | 180.0° | 179.9° |
| C15 | C7 | O12 | N13 | 0.3° | 0.2° |
| C7 | C15 | C14 | N13 | 0.3° | 0.3° |
| C7 | C15 | C14 | C9 | 179.7° | 179.6° |
| C7 | C15 | C14 | C16 | 179.4° | 179.9° |
| C7 | C15 | C9 | O4 | 58.4° | 90.5° |
| C7 | C15 | C9 | H91 | 176.3° | 29.5° |
| C7 | C15 | C9 | H92 | 66.8° | 149.6° |
| O12 | N13 | C14 | C15 | 0.2° | 0.2° |
| O12 | N13 | C14 | C16 | 179.6° | 180.0° |
| N13 | C14 | C15 | C16 | 179.8° | 179.7° |
| N13 | C14 | C15 | C9 | 180.0° | 180.0° |
| N13 | C14 | C16 | O1 | 138.1° | 0.0° |
| N13 | C14 | C16 | O2 | 40.8° | 180.0° |
| C15 | C14 | C16 | O1 | 41.6° | 179.7° |
| C15 | C14 | C16 | O2 | 139.5° | 0.3° |
| C14 | C15 | C9 | O4 | 122.0° | 90.0° |
| C14 | C15 | C9 | H91 | 3.2° | 150.0° |
| C14 | C15 | C9 | H92 | 112.7° | 29.9° |
| C16 | C14 | C15 | C9 | 0.2° | 0.3° |
| C14 | C16 | O1 | O2 | 178.8° | 179.9° |
| C14 | C16 | O1 | HO1 | 180.0° | 180.0° |
| C15 | C9 | O4 | H91 | 125.3° | 120.0° |
| C15 | C9 | O4 | H92 | 125.3° | 120.0° |
| C15 | C9 | H91 | H92 | 117.0° | 120.0° |
| C15 | C9 | O4 | HO4 | 180.0° | 180.0° |
| O2 | C16 | O1 | HO1 | 1.2° | 0.1° |
| C8 | C41 | C40 | O3 | 63.5° | 119.9° |
| C8 | C41 | C40 | H41 | 180.0° | 180.0° |
| C8 | C41 | C40 | H401 | 171.2° | 0.1° |
| C8 | C41 | C40 | H402 | 61.7° | 120.0° |
| H8 | C8 | C41 | C40 | 0.4° | 0.1° |
| H8 | C8 | C41 | H41 | 179.6° | 179.9° |
| C33 | C32 | C37 | O3 | 180.0° | 179.5° |
| C32 | C33 | C34 | H33 | 180.0° | 179.8° |
| C32 | C33 | C34 | C35 | 0.1° | 0.2° |
| C32 | C33 | C34 | H34 | 179.9° | 179.7° |
| C33 | C32 | C37 | C36 | 0.0° | 0.4° |
| C33 | C32 | C37 | C38 | 179.9° | 179.7° |
| C33 | C32 | O3 | C40 | 0.2° | 0.0° |
| C37 | C32 | C33 | C34 | 0.1° | 0.5° |
| C37 | C32 | C33 | H33 | 179.9° | 179.7° |
| C32 | C37 | C36 | C35 | 0.0° | 0.2° |
| C32 | C37 | C36 | C38 | 180.0° | 179.9° |
| C32 | C37 | C36 | O14 | 179.9° | 179.7° |
| C32 | C37 | C38 | O11 | 128.5° | 90.2° |
| C32 | C37 | C38 | O13 | 51.8° | 89.8° |
| C37 | C32 | O3 | C40 | 179.8° | 179.5° |
| O3 | C32 | C33 | C34 | 180.0° | 179.9° |
| O3 | C32 | C33 | H33 | 0.1° | 0.2° |
| O3 | C32 | C37 | C36 | 180.0° | 179.9° |
| O3 | C32 | C37 | C38 | 0.0° | 0.2° |
| C32 | O3 | C40 | C41 | 179.9° | 180.0° |
| C32 | O3 | C40 | H401 | 54.9° | 60.0° |
| C32 | O3 | C40 | H402 | 54.6° | 59.9° |
| C33 | C34 | C35 | H34 | 180.0° | 179.9° |
| C33 | C34 | C35 | C36 | 0.0° | 0.1° |
| C33 | C34 | C35 | H35 | 180.0° | 180.0° |
| H33 | C33 | C34 | C35 | 179.9° | 180.0° |
| H33 | C33 | C34 | H34 | 0.1° | 0.1° |
| C34 | C35 | C36 | H35 | 180.0° | 179.9° |
| C34 | C35 | C36 | C37 | 0.0° | 0.1° |
| C34 | C35 | C36 | O14 | 179.9° | 180.0° |
| H34 | C34 | C35 | C36 | 179.9° | 180.0° |
| H34 | C34 | C35 | H35 | 0.1° | 0.1° |
| C35 | C36 | C37 | O14 | 179.9° | 179.9° |
| C35 | C36 | C37 | C38 | 180.0° | 180.0° |
| C35 | C36 | O14 | H14 | 180.0° | 90.0° |
| H35 | C35 | C36 | C37 | 180.0° | 180.0° |
| H35 | C35 | C36 | O14 | 0.1° | 0.1° |
| C36 | C37 | C38 | O11 | 51.5° | 89.9° |
| C36 | C37 | C38 | O13 | 128.2° | 90.0° |
| C37 | C36 | O14 | H14 | 0.1° | 89.9° |
| O14 | C36 | C37 | C38 | 0.1° | 0.1° |
| C37 | C38 | O11 | O13 | 179.7° | 180.0° |
| C37 | C38 | O13 | C39 | 179.6° | 179.9° |
| O11 | C38 | O13 | C39 | 0.1° | 0.1° |
| C38 | O13 | C39 | H391 | 54.7° | 180.0° |
| C38 | O13 | C39 | H392 | 180.0° | 60.1° |
| C38 | O13 | C39 | H393 | 54.7° | 59.9° |
| O13 | C39 | H391 | H392 | 131.3° | 119.9° |
| O13 | C39 | H391 | H393 | 114.3° | 120.1° |
| O13 | C39 | H392 | H393 | 125.2° | 120.0° |
| H391 | C39 | H392 | H393 | 109.5° | 120.0° |
| O3 | C40 | C41 | H401 | 125.3° | 120.0° |
| O3 | C40 | C41 | H402 | 125.2° | 120.1° |
| O3 | C40 | H401 | H402 | 115.7° | 120.0° |
| O3 | C40 | C41 | H41 | 116.5° | 60.1° |
| C41 | C40 | H401 | H402 | 115.7° | 119.9° |
| H401 | C40 | C41 | H41 | 8.8° | 180.0° |
| H402 | C40 | C41 | H41 | 118.3° | 60.0° |
| O4 | C9 | H91 | H92 | 117.0° | 120.0° |
| H91 | C9 | O4 | HO4 | 54.7° | 60.0° |
| H92 | C9 | O4 | HO4 | 54.8° | 60.0° |
