PZ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C11 | sing | 1.74Å | 1.74Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | O01 | sing | 1.36Å | 1.37Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| O01 | C07 | sing | 1.43Å | 1.44Å | |
| C07 | C01 | sing | 1.51Å | 1.50Å | |
| C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | O02 | sing | 1.43Å | 1.44Å | |
| O02 | C15 | sing | 1.36Å | 1.37Å | |
| C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C21 | sing | 1.51Å | 1.50Å | |
| C21 | N01 | sing | 1.47Å | 1.49Å | |
| N01 | C22 | sing | 1.47Å | 1.48Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.08Å | 1.08Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C05 | H12 | sing | 1.08Å | 1.08Å | |
| C06 | H13 | sing | 1.08Å | 1.08Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| N01 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C11 | C10 | 119.2° | 119.9° |
| CL1 | C11 | C12 | 119.0° | 120.0° |
| C11 | C10 | C09 | 119.1° | 120.0° |
| C10 | C11 | C12 | 121.8° | 120.1° |
| C11 | C10 | H1 | 120.5° | 120.0° |
| C10 | C09 | C08 | 119.7° | 120.0° |
| C09 | C10 | H1 | 120.4° | 120.0° |
| C10 | C09 | H16 | 120.1° | 120.0° |
| C11 | C12 | C13 | 119.8° | 120.1° |
| C11 | C12 | H17 | 120.1° | 119.9° |
| C09 | C08 | C13 | 121.2° | 119.9° |
| C09 | C08 | O01 | 123.1° | 120.0° |
| C08 | C09 | H16 | 120.2° | 120.0° |
| C12 | C13 | C08 | 118.4° | 120.0° |
| C12 | C13 | C14 | 120.6° | 120.0° |
| C13 | C12 | H17 | 120.1° | 120.0° |
| C13 | C08 | O01 | 115.6° | 120.1° |
| C08 | C13 | C14 | 121.0° | 120.0° |
| C08 | O01 | C07 | 117.8° | 117.0° |
| C13 | C14 | O02 | 109.1° | 109.5° |
| C13 | C14 | H18 | 109.6° | 109.5° |
| C13 | C14 | H19 | 109.6° | 109.5° |
| O01 | C07 | C01 | 108.4° | 109.5° |
| O01 | C07 | H14 | 109.7° | 109.5° |
| O01 | C07 | H15 | 109.8° | 109.5° |
| C07 | C01 | C02 | 120.6° | 120.0° |
| C07 | C01 | C06 | 120.8° | 120.0° |
| C01 | C07 | H14 | 109.7° | 109.5° |
| C01 | C07 | H15 | 109.7° | 109.5° |
| C01 | C02 | C03 | 120.6° | 120.0° |
| C02 | C01 | C06 | 118.6° | 120.0° |
| C01 | C02 | H9 | 119.7° | 120.0° |
| C02 | C03 | C04 | 120.2° | 120.1° |
| C03 | C02 | H9 | 119.7° | 120.0° |
| C02 | C03 | H10 | 119.9° | 120.0° |
| C14 | O02 | C15 | 117.7° | 117.0° |
| O02 | C14 | H18 | 109.6° | 109.5° |
| O02 | C14 | H19 | 109.6° | 109.5° |
| O02 | C15 | C16 | 118.7° | 120.1° |
| O02 | C15 | C20 | 121.4° | 120.1° |
| C01 | C06 | C05 | 120.7° | 120.0° |
| C01 | C06 | H13 | 119.7° | 120.0° |
| C03 | C04 | C05 | 119.7° | 119.9° |
| C04 | C03 | H10 | 119.9° | 120.0° |
| C03 | C04 | H11 | 120.2° | 120.1° |
| C16 | C15 | C20 | 119.9° | 119.9° |
| C15 | C16 | C17 | 119.8° | 120.0° |
| C15 | C16 | H20 | 120.1° | 120.0° |
| C15 | C20 | C19 | 119.8° | 120.0° |
| C15 | C20 | H3 | 120.1° | 120.0° |
| C16 | C17 | C18 | 121.1° | 120.1° |
| C16 | C17 | H2 | 119.5° | 120.0° |
| C17 | C16 | H20 | 120.1° | 120.0° |
| C06 | C05 | C04 | 120.2° | 120.0° |
| C06 | C05 | H12 | 119.9° | 120.0° |
| C05 | C06 | H13 | 119.7° | 120.0° |
| C05 | C04 | H11 | 120.1° | 120.0° |
| C04 | C05 | H12 | 119.9° | 120.0° |
| C20 | C19 | C18 | 121.1° | 120.1° |
| C19 | C20 | H3 | 120.1° | 120.0° |
| C20 | C19 | H21 | 119.4° | 120.0° |
| C17 | C18 | C19 | 118.5° | 120.1° |
| C17 | C18 | C21 | 120.7° | 120.0° |
| C18 | C17 | H2 | 119.5° | 119.9° |
| C19 | C18 | C21 | 120.8° | 120.0° |
| C18 | C19 | H21 | 119.5° | 120.0° |
| C18 | C21 | N01 | 110.9° | 109.5° |
| C18 | C21 | H4 | 109.1° | 109.5° |
| C18 | C21 | H5 | 109.1° | 109.5° |
| C21 | N01 | C22 | 113.1° | 111.0° |
| N01 | C21 | H4 | 109.1° | 109.5° |
| N01 | C21 | H5 | 109.1° | 109.5° |
| C21 | N01 | H22 | 108.5° | 111.0° |
| N01 | C22 | H6 | 109.5° | 109.5° |
| N01 | C22 | H7 | 109.5° | 109.5° |
| N01 | C22 | H8 | 109.4° | 109.5° |
| C22 | N01 | H22 | 108.6° | 111.0° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H6 | C22 | H8 | 109.5° | 109.4° |
| H7 | C22 | H8 | 109.5° | 109.4° |
| H14 | C07 | H15 | 109.5° | 109.4° |
| H18 | C14 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C11 | C10 | C12 | 179.3° | 180.0° |
| CL1 | C11 | C10 | C09 | 179.3° | 179.9° |
| CL1 | C11 | C12 | C13 | 179.2° | 180.0° |
| CL1 | C11 | C10 | H1 | 0.7° | 0.3° |
| CL1 | C11 | C12 | H17 | 0.8° | 0.1° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 0.1° | 0.1° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C10 | C09 | H16 | 180.0° | 180.0° |
| C10 | C11 | C12 | H17 | 179.9° | 180.0° |
| C09 | C10 | C11 | C12 | 0.0° | 0.0° |
| C10 | C09 | C08 | H16 | 180.0° | 179.9° |
| C10 | C09 | C08 | C13 | 0.1° | 0.1° |
| C10 | C09 | C08 | O01 | 178.2° | 180.0° |
| C11 | C12 | C13 | H17 | 180.0° | 179.9° |
| C11 | C12 | C13 | C08 | 0.1° | 0.1° |
| C11 | C12 | C13 | C14 | 179.4° | 180.0° |
| C12 | C11 | C10 | H1 | 180.0° | 179.7° |
| C09 | C08 | C13 | C12 | 0.0° | 0.0° |
| C09 | C08 | C13 | O01 | 178.4° | 180.0° |
| C09 | C08 | C13 | C14 | 179.5° | 180.0° |
| C09 | C08 | O01 | C07 | 12.3° | 0.1° |
| C08 | C09 | C10 | H1 | 179.9° | 179.7° |
| C12 | C13 | C08 | C14 | 179.5° | 180.0° |
| C12 | C13 | C08 | O01 | 178.4° | 180.0° |
| C12 | C13 | C14 | O02 | 9.9° | 0.0° |
| C12 | C13 | C14 | H18 | 110.1° | 120.0° |
| C12 | C13 | C14 | H19 | 129.8° | 120.0° |
| C13 | C08 | O01 | C07 | 166.1° | 180.0° |
| C08 | C13 | C14 | O02 | 169.6° | 180.0° |
| C13 | C08 | C09 | H16 | 180.0° | 180.0° |
| C08 | C13 | C12 | H17 | 179.9° | 180.0° |
| C08 | C13 | C14 | H18 | 70.4° | 60.0° |
| C08 | C13 | C14 | H19 | 49.7° | 60.0° |
| O01 | C08 | C13 | C14 | 1.1° | 0.0° |
| C08 | O01 | C07 | C01 | 167.8° | 180.0° |
| C08 | O01 | C07 | H14 | 72.4° | 60.0° |
| C08 | O01 | C07 | H15 | 47.9° | 60.0° |
| O01 | C08 | C09 | H16 | 1.8° | 0.1° |
| C13 | C14 | O02 | H18 | 120.0° | 120.0° |
| C13 | C14 | O02 | H19 | 120.0° | 120.0° |
| C13 | C14 | O02 | C15 | 93.8° | 180.0° |
| C14 | C13 | C12 | H17 | 0.6° | 0.0° |
| C13 | C14 | H18 | H19 | 120.2° | 120.0° |
| O01 | C07 | C01 | H14 | 119.8° | 120.0° |
| O01 | C07 | C01 | H15 | 119.9° | 120.1° |
| O01 | C07 | C01 | C02 | 102.3° | 89.7° |
| O01 | C07 | C01 | C06 | 75.7° | 90.0° |
| O01 | C07 | H14 | H15 | 120.5° | 120.0° |
| C07 | C01 | C02 | C06 | 178.0° | 179.7° |
| C07 | C01 | C02 | C03 | 177.8° | 179.7° |
| C07 | C01 | C06 | C05 | 177.9° | 179.7° |
| C07 | C01 | C02 | H9 | 2.2° | 0.3° |
| C07 | C01 | C06 | H13 | 2.2° | 0.3° |
| C01 | C07 | H14 | H15 | 120.5° | 120.0° |
| C01 | C02 | C03 | H9 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | C01 | C06 | C05 | 0.2° | 0.0° |
| C01 | C02 | C03 | H10 | 179.9° | 180.0° |
| C02 | C01 | C06 | H13 | 179.8° | 180.0° |
| C02 | C01 | C07 | H14 | 17.5° | 30.3° |
| C02 | C01 | C07 | H15 | 137.8° | 150.2° |
| C03 | C02 | C01 | C06 | 0.2° | NaN° |
| C02 | C03 | C04 | H10 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C02 | C03 | C04 | H11 | 180.0° | 179.9° |
| C14 | O02 | C15 | C16 | 179.3° | 180.0° |
| C14 | O02 | C15 | C20 | 0.7° | 0.3° |
| O02 | C14 | H18 | H19 | 120.2° | 120.0° |
| O02 | C15 | C16 | C20 | 178.7° | 179.8° |
| O02 | C15 | C16 | C17 | 178.6° | 179.7° |
| O02 | C15 | C20 | C19 | 178.6° | 179.7° |
| O02 | C15 | C20 | H3 | 1.4° | 0.3° |
| C15 | O02 | C14 | H18 | 146.2° | 60.0° |
| C15 | O02 | C14 | H19 | 26.2° | 60.0° |
| O02 | C15 | C16 | H20 | 1.4° | 0.2° |
| C01 | C06 | C05 | H13 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 0.1° | 0.1° |
| C06 | C01 | C02 | H9 | 179.8° | 180.0° |
| C01 | C06 | C05 | H12 | 179.9° | 180.0° |
| C06 | C01 | C07 | H14 | 164.5° | 150.0° |
| C06 | C01 | C07 | H15 | 44.2° | 30.1° |
| C03 | C04 | C05 | C06 | 0.0° | 0.1° |
| C03 | C04 | C05 | H11 | 180.0° | 180.0° |
| C04 | C03 | C02 | H9 | 179.8° | 180.0° |
| C03 | C04 | C05 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | H20 | 180.0° | 180.0° |
| C16 | C15 | C20 | C19 | 0.1° | 0.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H2 | 179.9° | 180.0° |
| C16 | C15 | C20 | H3 | 179.9° | 179.9° |
| C20 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C20 | C19 | H3 | 180.0° | 180.0° |
| C15 | C20 | C19 | C18 | 0.0° | 0.0° |
| C20 | C15 | C16 | H20 | 179.9° | 180.0° |
| C15 | C20 | C19 | H21 | 180.0° | 180.0° |
| C16 | C17 | C18 | H2 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | C21 | 179.4° | 180.0° |
| C06 | C05 | C04 | H12 | 180.0° | 179.9° |
| C06 | C05 | C04 | H11 | 180.0° | 179.9° |
| C05 | C04 | C03 | H10 | 180.0° | 180.0° |
| C04 | C05 | C06 | H13 | 179.9° | 179.9° |
| C20 | C19 | C18 | C17 | 0.0° | 0.0° |
| C20 | C19 | C18 | H21 | 180.0° | 180.0° |
| C20 | C19 | C18 | C21 | 179.3° | 180.0° |
| C17 | C18 | C19 | C21 | 179.4° | 180.0° |
| C17 | C18 | C21 | N01 | 82.8° | 90.0° |
| C17 | C18 | C21 | H4 | 157.0° | 150.0° |
| C17 | C18 | C21 | H5 | 37.4° | 30.0° |
| C18 | C17 | C16 | H20 | 179.9° | 180.0° |
| C17 | C18 | C19 | H21 | 180.0° | 180.0° |
| C19 | C18 | C21 | N01 | 96.5° | 90.0° |
| C19 | C18 | C17 | H2 | 180.0° | 180.0° |
| C18 | C19 | C20 | H3 | 180.0° | 180.0° |
| C19 | C18 | C21 | H4 | 23.7° | 30.0° |
| C19 | C18 | C21 | H5 | 143.3° | 150.0° |
| C18 | C21 | N01 | H4 | 120.2° | 120.0° |
| C18 | C21 | N01 | H5 | 120.2° | 120.0° |
| C18 | C21 | N01 | C22 | 145.8° | 180.0° |
| C21 | C18 | C17 | H2 | 0.6° | 0.1° |
| C18 | C21 | H4 | H5 | 119.3° | 120.0° |
| C21 | C18 | C19 | H21 | 0.6° | 0.0° |
| C18 | C21 | N01 | H22 | 25.2° | 56.1° |
| C21 | N01 | C22 | H22 | 120.5° | 123.9° |
| N01 | C21 | H4 | H5 | 119.4° | 120.0° |
| C21 | N01 | C22 | H6 | 180.0° | 60.0° |
| C21 | N01 | C22 | H7 | 60.0° | 180.0° |
| C21 | N01 | C22 | H8 | 60.0° | 60.0° |
| C22 | N01 | C21 | H4 | 94.0° | 60.0° |
| C22 | N01 | C21 | H5 | 25.6° | 60.0° |
| N01 | C22 | H6 | H7 | 120.0° | 120.1° |
| N01 | C22 | H6 | H8 | 120.0° | 120.0° |
| N01 | C22 | H7 | H8 | 120.0° | 120.0° |
| H1 | C10 | C09 | H16 | 0.1° | 0.4° |
| H2 | C17 | C16 | H20 | 0.1° | 0.0° |
| H3 | C20 | C19 | H21 | 0.0° | 0.0° |
| H4 | C21 | N01 | H22 | 145.4° | 176.0° |
| H5 | C21 | N01 | H22 | 95.0° | 63.9° |
| H6 | C22 | H7 | H8 | 120.0° | 119.9° |
| H6 | C22 | N01 | H22 | 59.5° | 63.9° |
| H7 | C22 | N01 | H22 | 179.5° | 56.1° |
| H8 | C22 | N01 | H22 | 60.5° | 176.1° |
| H9 | C02 | C03 | H10 | 0.1° | 0.1° |
| H10 | C03 | C04 | H11 | 0.0° | 0.0° |
| H11 | C04 | C05 | H12 | 0.0° | 0.0° |
| H12 | C05 | C06 | H13 | 0.1° | 0.0° |
