PX9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | O5 | sing | 1.43Å | 1.39Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| O5 | C6 | sing | 1.36Å | 1.37Å | |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | C21 | sing | 1.53Å | 1.53Å | |
| C17 | N16 | sing | 1.47Å | 1.47Å | |
| C21 | O20 | sing | 1.43Å | 1.44Å | |
| C11 | O12 | sing | 1.36Å | 1.37Å | |
| C11 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | N16 | sing | 1.47Å | 1.48Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| N16 | C18 | sing | 1.47Å | 1.47Å | |
| O12 | C13 | sing | 1.43Å | 1.43Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| O20 | C19 | sing | 1.43Å | 1.43Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C2 | C3 | C4 | 111.1° | 109.4° |
| C3 | C2 | H4 | 109.5° | 109.5° |
| C3 | C2 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.1° | 109.5° |
| C2 | C3 | H7 | 109.1° | 109.5° |
| C3 | C4 | O5 | 109.9° | 109.5° |
| C4 | C3 | H6 | 109.1° | 109.5° |
| C4 | C3 | H7 | 109.0° | 109.4° |
| C3 | C4 | H8 | 109.3° | 109.5° |
| C3 | C4 | H9 | 109.3° | 109.5° |
| C4 | O5 | C6 | 120.9° | 117.0° |
| O5 | C4 | H8 | 109.4° | 109.4° |
| O5 | C4 | H9 | 109.4° | 109.5° |
| C10 | C9 | C6 | 121.2° | 120.0° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C10 | C9 | H10 | 119.4° | 120.0° |
| C9 | C10 | H11 | 120.0° | 120.0° |
| C9 | C6 | O5 | 118.1° | 120.0° |
| C9 | C6 | C7 | 119.5° | 120.0° |
| C6 | C9 | H10 | 119.4° | 120.0° |
| O5 | C6 | C7 | 122.4° | 120.0° |
| C10 | C11 | O12 | 120.5° | 120.0° |
| C10 | C11 | C8 | 119.5° | 120.0° |
| C11 | C10 | H11 | 120.1° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C6 | C7 | H13 | 119.9° | 119.9° |
| C21 | C17 | N16 | 108.4° | 109.3° |
| C17 | C21 | O20 | 109.7° | 109.2° |
| C17 | C21 | H25 | 109.4° | 109.5° |
| C17 | C21 | H26 | 109.4° | 109.5° |
| C21 | C17 | H27 | 109.8° | 109.5° |
| C21 | C17 | H28 | 109.8° | 109.5° |
| C17 | N16 | C15 | 109.1° | 111.0° |
| C17 | N16 | C18 | 109.8° | 110.8° |
| N16 | C17 | H27 | 109.7° | 109.5° |
| N16 | C17 | H28 | 109.7° | 109.5° |
| C21 | O20 | C19 | 110.2° | 113.7° |
| O20 | C21 | H25 | 109.4° | 109.6° |
| O20 | C21 | H26 | 109.4° | 109.5° |
| O12 | C11 | C8 | 120.0° | 120.0° |
| C11 | O12 | C13 | 118.8° | 117.0° |
| C11 | C8 | C7 | 119.8° | 120.0° |
| C11 | C8 | H12 | 120.1° | 120.0° |
| N16 | C15 | C14 | 110.1° | 109.5° |
| C15 | N16 | C18 | 110.8° | 111.0° |
| N16 | C15 | H18 | 109.3° | 109.4° |
| N16 | C15 | H19 | 109.3° | 109.4° |
| C15 | C14 | C13 | 109.5° | 109.5° |
| C15 | C14 | H16 | 109.4° | 109.5° |
| C15 | C14 | H17 | 109.5° | 109.4° |
| C14 | C15 | H18 | 109.3° | 109.5° |
| C14 | C15 | H19 | 109.3° | 109.5° |
| C7 | C8 | H12 | 120.1° | 120.0° |
| C8 | C7 | H13 | 119.8° | 120.0° |
| N16 | C18 | C19 | 109.9° | 109.3° |
| N16 | C18 | H21 | 109.3° | 109.5° |
| N16 | C18 | H22 | 109.4° | 109.5° |
| O12 | C13 | C14 | 108.3° | 109.5° |
| O12 | C13 | H14 | 109.8° | 109.5° |
| O12 | C13 | H15 | 109.7° | 109.5° |
| C14 | C13 | H14 | 109.8° | 109.5° |
| C14 | C13 | H15 | 109.8° | 109.5° |
| C13 | C14 | H16 | 109.5° | 109.5° |
| C13 | C14 | H17 | 109.5° | 109.4° |
| O20 | C19 | C18 | 108.8° | 109.3° |
| O20 | C19 | H23 | 109.6° | 109.5° |
| O20 | C19 | H24 | 109.7° | 109.6° |
| C19 | C18 | H21 | 109.4° | 109.5° |
| C19 | C18 | H22 | 109.3° | 109.6° |
| C18 | C19 | H23 | 109.7° | 109.5° |
| C18 | C19 | H24 | 109.6° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C2 | H5 | 109.4° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.4° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.4° | 109.5° |
| H21 | C18 | H22 | 109.5° | 109.5° |
| H23 | C19 | H24 | 109.5° | 109.5° |
| H25 | C21 | H26 | 109.5° | 109.5° |
| H27 | C17 | H28 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 171.0° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 50.7° | 60.0° |
| C1 | C2 | C3 | H7 | 68.8° | 60.0° |
| C2 | C3 | C4 | H6 | 120.2° | 120.0° |
| C2 | C3 | C4 | H7 | 120.3° | 120.0° |
| C2 | C3 | C4 | O5 | 84.3° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.1° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 119.3° | 120.0° |
| C2 | C3 | C4 | H8 | 35.8° | 60.0° |
| C2 | C3 | C4 | H9 | 155.6° | 60.0° |
| C3 | C4 | O5 | H8 | 120.1° | 120.0° |
| C3 | C4 | O5 | H9 | 120.1° | 120.0° |
| C3 | C4 | O5 | C6 | 165.0° | 180.0° |
| C4 | C3 | C2 | H4 | 69.0° | 60.0° |
| C4 | C3 | C2 | H5 | 51.0° | 60.0° |
| C4 | C3 | H6 | H7 | 119.2° | 120.0° |
| C3 | C4 | H8 | H9 | 119.7° | 120.0° |
| C4 | O5 | C6 | C9 | 144.0° | 0.3° |
| C4 | O5 | C6 | C7 | 36.4° | 180.0° |
| O5 | C4 | C3 | H6 | 155.5° | 60.0° |
| O5 | C4 | C3 | H7 | 36.0° | 60.0° |
| O5 | C4 | H8 | H9 | 119.8° | 120.0° |
| C10 | C9 | C6 | H10 | 180.0° | 179.9° |
| C10 | C9 | C6 | O5 | 179.8° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 179.9° |
| C10 | C9 | C6 | C7 | 0.6° | 0.3° |
| C9 | C10 | C11 | O12 | 179.9° | 180.0° |
| C9 | C10 | C11 | C8 | 0.0° | 0.0° |
| C9 | C6 | O5 | C7 | 179.6° | 179.6° |
| C6 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | C6 | C7 | C8 | 0.4° | 0.6° |
| C6 | C9 | C10 | H11 | 179.6° | 179.9° |
| C9 | C6 | C7 | H13 | 179.6° | 179.7° |
| O5 | C6 | C7 | C8 | 180.0° | 179.8° |
| C6 | O5 | C4 | H8 | 75.0° | 60.0° |
| C6 | O5 | C4 | H9 | 44.9° | 60.0° |
| O5 | C6 | C9 | H10 | 0.2° | 0.1° |
| O5 | C6 | C7 | H13 | 0.0° | 0.1° |
| C10 | C11 | O12 | C8 | 179.9° | 180.0° |
| C10 | C11 | C8 | C7 | 0.2° | 0.2° |
| C10 | C11 | O12 | C13 | 32.6° | 180.0° |
| C11 | C10 | C9 | H10 | 179.6° | 179.9° |
| C10 | C11 | C8 | H12 | 179.8° | 180.0° |
| C6 | C7 | C8 | C11 | 0.0° | 0.5° |
| C6 | C7 | C8 | H13 | 180.0° | 179.7° |
| C7 | C6 | C9 | H10 | 179.4° | 179.8° |
| C6 | C7 | C8 | H12 | 180.0° | 179.7° |
| C21 | C17 | N16 | H27 | 119.9° | 119.9° |
| C21 | C17 | N16 | H28 | 119.9° | 119.9° |
| C17 | C21 | O20 | H25 | 120.0° | 119.9° |
| C17 | C21 | O20 | H26 | 120.0° | 119.9° |
| C21 | C17 | N16 | C15 | 179.6° | 177.6° |
| C21 | C17 | N16 | C18 | 57.9° | 58.6° |
| C17 | C21 | O20 | C19 | 63.1° | 58.7° |
| C17 | C21 | H25 | H26 | 119.9° | 120.1° |
| C21 | C17 | H27 | H28 | 120.5° | 120.1° |
| N16 | C17 | C21 | O20 | 60.3° | 56.8° |
| C17 | N16 | C15 | C18 | 121.0° | 123.7° |
| C17 | N16 | C15 | C14 | 178.7° | 66.4° |
| C17 | N16 | C18 | C19 | 57.9° | 58.6° |
| C17 | N16 | C15 | H18 | 61.2° | 53.7° |
| C17 | N16 | C15 | H19 | 58.6° | 173.7° |
| C17 | N16 | C18 | H21 | 62.1° | 61.4° |
| C17 | N16 | C18 | H22 | 178.0° | 178.6° |
| N16 | C17 | C21 | H25 | 59.8° | 176.8° |
| N16 | C17 | C21 | H26 | 179.7° | 63.1° |
| N16 | C17 | H27 | H28 | 120.4° | 120.1° |
| C21 | O20 | C19 | C18 | 61.6° | 58.7° |
| C21 | O20 | C19 | H23 | 58.3° | 178.6° |
| C21 | O20 | C19 | H24 | 178.6° | 61.3° |
| O20 | C21 | H25 | H26 | 119.9° | 120.2° |
| O20 | C21 | C17 | H27 | 59.6° | 176.7° |
| O20 | C21 | C17 | H28 | 179.9° | 63.1° |
| O12 | C11 | C8 | C7 | 179.7° | 179.8° |
| C11 | O12 | C13 | C14 | 176.0° | 180.0° |
| O12 | C11 | C10 | H11 | 0.1° | 0.0° |
| O12 | C11 | C8 | H12 | 0.3° | 0.0° |
| C11 | O12 | C13 | H14 | 56.2° | 59.9° |
| C11 | O12 | C13 | H15 | 64.2° | 60.0° |
| C11 | C8 | C7 | H12 | 180.0° | 179.8° |
| C8 | C11 | O12 | C13 | 147.5° | 0.1° |
| C8 | C11 | C10 | H11 | 180.0° | 180.0° |
| C11 | C8 | C7 | H13 | 180.0° | 179.8° |
| N16 | C15 | C14 | H18 | 120.1° | 120.0° |
| N16 | C15 | C14 | H19 | 120.1° | 119.9° |
| N16 | C15 | C14 | C13 | 164.5° | 180.0° |
| C15 | N16 | C18 | C19 | 178.6° | 177.6° |
| N16 | C15 | C14 | H16 | 44.5° | 60.0° |
| N16 | C15 | C14 | H17 | 75.4° | 60.0° |
| N16 | C15 | H18 | H19 | 119.7° | 119.9° |
| C15 | N16 | C18 | H21 | 58.5° | 62.4° |
| C15 | N16 | C18 | H22 | 61.4° | 57.6° |
| C15 | N16 | C17 | H27 | 59.7° | 57.7° |
| C15 | N16 | C17 | H28 | 60.6° | 62.5° |
| C14 | C15 | N16 | C18 | 60.2° | 170.0° |
| C15 | C14 | C13 | O12 | 44.4° | 180.0° |
| C15 | C14 | C13 | H16 | 120.0° | 120.1° |
| C15 | C14 | C13 | H17 | 120.0° | 119.9° |
| C15 | C14 | C13 | H14 | 164.3° | 59.9° |
| C15 | C14 | C13 | H15 | 75.4° | 60.0° |
| C15 | C14 | H16 | H17 | 120.0° | 120.0° |
| C14 | C15 | H18 | H19 | 119.7° | 120.1° |
| N16 | C18 | C19 | O20 | 59.0° | 56.9° |
| N16 | C18 | C19 | H21 | 120.1° | 119.9° |
| N16 | C18 | C19 | H22 | 120.1° | 119.9° |
| C18 | N16 | C15 | H18 | 59.9° | 70.0° |
| C18 | N16 | C15 | H19 | 179.7° | 50.0° |
| N16 | C18 | H21 | H22 | 119.8° | 120.0° |
| N16 | C18 | C19 | H23 | 60.9° | 176.8° |
| N16 | C18 | C19 | H24 | 178.9° | 63.2° |
| C18 | N16 | C17 | H27 | 61.9° | 178.5° |
| C18 | N16 | C17 | H28 | 177.8° | 61.3° |
| O12 | C13 | C14 | H14 | 119.8° | 120.1° |
| O12 | C13 | C14 | H15 | 119.8° | 120.0° |
| O12 | C13 | H14 | H15 | 120.5° | 120.0° |
| O12 | C13 | C14 | H16 | 164.4° | 59.9° |
| O12 | C13 | C14 | H17 | 75.6° | 60.1° |
| C14 | C13 | H14 | H15 | 120.6° | 120.0° |
| C13 | C14 | H16 | H17 | 120.0° | 120.0° |
| C13 | C14 | C15 | H18 | 75.3° | 60.0° |
| C13 | C14 | C15 | H19 | 44.4° | 60.1° |
| O20 | C19 | C18 | H23 | 119.9° | 119.9° |
| O20 | C19 | C18 | H24 | 119.9° | 120.0° |
| O20 | C19 | C18 | H21 | 61.1° | 63.0° |
| O20 | C19 | C18 | H22 | 179.0° | 176.8° |
| O20 | C19 | H23 | H24 | 120.3° | 120.1° |
| C19 | O20 | C21 | H25 | 56.9° | 178.6° |
| C19 | O20 | C21 | H26 | 176.9° | 61.2° |
| C19 | C18 | H21 | H22 | 119.8° | 120.2° |
| C18 | C19 | H23 | H24 | 120.3° | 120.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.9° | 59.9° |
| H1 | C1 | C2 | H5 | 60.0° | 60.0° |
| H2 | C1 | C2 | H4 | 60.1° | 59.9° |
| H2 | C1 | C2 | H5 | 180.0° | 179.9° |
| H3 | C1 | C2 | H4 | 180.0° | 180.0° |
| H3 | C1 | C2 | H5 | 60.1° | 60.0° |
| H4 | C2 | C3 | H6 | 170.7° | 180.0° |
| H4 | C2 | C3 | H7 | 51.2° | 60.0° |
| H5 | C2 | C3 | H6 | 69.3° | 60.0° |
| H5 | C2 | C3 | H7 | 171.2° | 180.0° |
| H6 | C3 | C4 | H8 | 84.4° | 180.0° |
| H6 | C3 | C4 | H9 | 35.4° | 60.0° |
| H7 | C3 | C4 | H8 | 156.1° | 60.0° |
| H7 | C3 | C4 | H9 | 84.1° | 180.0° |
| H10 | C9 | C10 | H11 | 0.4° | 0.0° |
| H12 | C8 | C7 | H13 | 0.0° | 0.0° |
| H14 | C13 | C14 | H16 | 75.8° | 180.0° |
| H14 | C13 | C14 | H17 | 44.2° | 60.0° |
| H15 | C13 | C14 | H16 | 44.6° | 60.1° |
| H15 | C13 | C14 | H17 | 164.6° | 179.9° |
| H16 | C14 | C15 | H18 | 164.6° | 180.0° |
| H16 | C14 | C15 | H19 | 75.6° | 60.0° |
| H17 | C14 | C15 | H18 | 44.7° | 60.0° |
| H17 | C14 | C15 | H19 | 164.5° | 180.0° |
| H21 | C18 | C19 | H23 | 179.0° | 56.9° |
| H21 | C18 | C19 | H24 | 58.8° | 177.0° |
| H22 | C18 | C19 | H23 | 59.2° | 63.3° |
| H22 | C18 | C19 | H24 | 61.1° | 56.8° |
| H25 | C21 | C17 | H27 | 179.6° | 63.3° |
| H25 | C21 | C17 | H28 | 60.1° | 56.9° |
| H26 | C21 | C17 | H27 | 60.5° | 56.8° |
| H26 | C21 | C17 | H28 | 59.9° | 177.0° |
