PZ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | C7 | sing | 1.46Å | 1.46Å | Aromatic |
| C2 | C3 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| N4 | N5 | sing | 1.28Å | 1.30Å | Aromatic |
| N5 | C6 | doub | 1.33Å | 1.32Å | Aromatic |
| C6 | N8 | sing | 1.37Å | 1.36Å | Aromatic |
| C7 | N9 | doub | 1.30Å | 1.30Å | Aromatic |
| C7 | C27 | sing | 1.51Å | 1.51Å | |
| N8 | N9 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O25 | sing | 1.36Å | 1.36Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | BR26 | sing | 1.89Å | 1.89Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C27 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C22 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C23 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | O25 | sing | 1.36Å | 1.35Å | |
| C23 | N24 | trip | 1.14Å | 1.13Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.6° | 118.3° |
| C2 | C1 | C7 | 135.3° | 135.2° |
| C1 | C2 | C3 | 118.7° | 117.5° |
| C1 | C2 | H2 | 120.7° | 121.2° |
| C6 | C1 | C7 | 106.1° | 106.5° |
| C1 | C6 | N5 | 118.2° | 119.1° |
| C1 | C6 | N8 | 106.9° | 106.5° |
| C1 | C7 | N9 | 107.8° | 107.7° |
| C1 | C7 | C27 | 125.3° | 126.2° |
| C2 | C3 | N4 | 118.7° | 120.4° |
| C3 | C2 | H2 | 120.7° | 121.2° |
| C2 | C3 | H3 | 120.6° | 119.8° |
| C3 | N4 | N5 | 123.8° | 123.2° |
| N4 | C3 | H3 | 120.7° | 119.8° |
| N4 | N5 | C6 | 122.1° | 121.6° |
| N5 | C6 | N8 | 134.9° | 134.4° |
| C6 | N8 | N9 | 109.4° | 109.2° |
| C6 | N8 | HN8 | 125.3° | 125.4° |
| N9 | C7 | C27 | 126.9° | 126.2° |
| C7 | N9 | N8 | 109.8° | 110.1° |
| C7 | C27 | C13 | 105.8° | 109.5° |
| C7 | C27 | H27 | 110.7° | 109.5° |
| C7 | C27 | H27A | 111.5° | 109.4° |
| N9 | N8 | HN8 | 125.3° | 125.4° |
| C11 | C10 | C15 | 119.5° | 119.8° |
| C11 | C10 | O25 | 118.3° | 120.1° |
| C10 | C11 | C12 | 120.6° | 120.0° |
| C10 | C11 | BR26 | 119.5° | 120.0° |
| C15 | C10 | O25 | 122.3° | 120.1° |
| C10 | C15 | C14 | 119.7° | 120.0° |
| C10 | C15 | H15 | 120.1° | 120.0° |
| C10 | O25 | C20 | 121.0° | 118.0° |
| C12 | C11 | BR26 | 119.9° | 120.0° |
| C11 | C12 | C13 | 119.7° | 120.0° |
| C11 | C12 | H12 | 120.1° | 120.0° |
| C12 | C13 | C14 | 119.9° | 120.1° |
| C12 | C13 | C27 | 119.7° | 120.0° |
| C13 | C12 | H12 | 120.1° | 120.0° |
| C14 | C13 | C27 | 120.4° | 119.9° |
| C13 | C14 | C15 | 120.5° | 120.0° |
| C13 | C14 | H14 | 119.7° | 120.0° |
| C13 | C27 | H27 | 110.7° | 109.4° |
| C13 | C27 | H27A | 111.5° | 109.5° |
| C15 | C14 | H14 | 119.7° | 120.0° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C17 | C16 | C21 | 120.8° | 120.2° |
| C17 | C16 | C22 | 120.5° | 119.9° |
| C16 | C17 | C18 | 119.0° | 120.0° |
| C16 | C17 | H17 | 120.5° | 120.0° |
| C21 | C16 | C22 | 118.7° | 119.9° |
| C16 | C21 | C20 | 119.9° | 120.2° |
| C16 | C21 | H21 | 120.0° | 119.8° |
| C16 | C22 | H22 | 109.5° | 109.5° |
| C16 | C22 | H22A | 109.5° | 109.5° |
| C16 | C22 | H22B | 109.5° | 109.5° |
| C17 | C18 | C19 | 120.2° | 119.8° |
| C17 | C18 | C23 | 120.9° | 120.1° |
| C18 | C17 | H17 | 120.5° | 120.0° |
| C19 | C18 | C23 | 118.9° | 120.1° |
| C18 | C19 | C20 | 119.8° | 119.7° |
| C18 | C19 | H19 | 120.1° | 120.2° |
| C18 | C23 | N24 | 179.6° | 180.0° |
| C19 | C20 | C21 | 120.2° | 120.1° |
| C19 | C20 | O25 | 119.6° | 120.0° |
| C20 | C19 | H19 | 120.1° | 120.1° |
| C21 | C20 | O25 | 120.2° | 120.0° |
| C20 | C21 | H21 | 120.1° | 120.0° |
| H22 | C22 | H22A | 109.4° | 109.4° |
| H22 | C22 | H22B | 109.5° | 109.5° |
| H22A | C22 | H22B | 109.5° | 109.5° |
| H27 | C27 | H27A | 106.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.8° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | N4 | 0.4° | 0.0° |
| C2 | C1 | C6 | N5 | 0.0° | 0.0° |
| C2 | C1 | C6 | N8 | 180.0° | 180.0° |
| C2 | C1 | C7 | N9 | 179.8° | 180.0° |
| C2 | C1 | C7 | C27 | 1.3° | 0.1° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C1 | C6 | N5 | N4 | 0.7° | 0.0° |
| C1 | C6 | N5 | N8 | 179.9° | 179.9° |
| C6 | C1 | C7 | N9 | 0.4° | 0.3° |
| C6 | C1 | C7 | C27 | 178.9° | 179.7° |
| C1 | C6 | N8 | N9 | 0.2° | 0.1° |
| C6 | C1 | C2 | H2 | 179.5° | 180.0° |
| C1 | C6 | N8 | HN8 | 179.8° | 180.0° |
| C7 | C1 | C2 | C3 | 179.8° | 179.7° |
| C7 | C1 | C6 | N5 | 179.8° | 179.7° |
| C7 | C1 | C6 | N8 | 0.1° | 0.2° |
| C1 | C7 | N9 | C27 | 178.4° | 180.0° |
| C1 | C7 | N9 | N8 | 0.5° | 0.2° |
| C1 | C7 | C27 | C13 | 55.8° | 90.0° |
| C7 | C1 | C2 | H2 | 0.2° | 0.3° |
| C1 | C7 | C27 | H27 | 175.9° | 150.0° |
| C1 | C7 | C27 | H27A | 65.5° | 30.1° |
| C2 | C3 | N4 | H3 | 180.0° | 180.0° |
| C2 | C3 | N4 | N5 | 0.3° | 0.0° |
| C3 | N4 | N5 | C6 | 0.9° | 0.0° |
| N4 | C3 | C2 | H2 | 179.6° | 180.0° |
| N4 | N5 | C6 | N8 | 179.4° | 180.0° |
| N5 | N4 | C3 | H3 | 179.7° | 180.0° |
| N5 | C6 | N8 | N9 | 179.9° | 179.9° |
| N5 | C6 | N8 | HN8 | 0.1° | 0.1° |
| C6 | N8 | N9 | C7 | 0.5° | 0.1° |
| C6 | N8 | N9 | HN8 | 180.0° | 179.9° |
| N9 | C7 | C27 | C13 | 122.3° | 90.0° |
| C7 | N9 | N8 | HN8 | 179.5° | 179.8° |
| N9 | C7 | C27 | H27 | 2.3° | 30.0° |
| N9 | C7 | C27 | H27A | 116.3° | 150.0° |
| C27 | C7 | N9 | N8 | 179.0° | 179.8° |
| C7 | C27 | C13 | C12 | 75.2° | 90.0° |
| C7 | C27 | C13 | C14 | 103.5° | 90.0° |
| C7 | C27 | C13 | H27 | 120.0° | 120.0° |
| C7 | C27 | C13 | H27A | 121.4° | 120.0° |
| C7 | C27 | H27 | H27A | 121.5° | 119.9° |
| C11 | C10 | C15 | O25 | 179.7° | 179.7° |
| C10 | C11 | C12 | BR26 | 179.7° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.1° |
| C11 | C10 | C15 | C14 | 0.5° | 0.0° |
| C11 | C10 | O25 | C20 | 158.2° | 179.2° |
| C10 | C11 | C12 | H12 | 179.7° | 180.0° |
| C11 | C10 | C15 | H15 | 179.6° | 180.0° |
| C15 | C10 | C11 | C12 | 0.3° | 0.0° |
| C15 | C10 | C11 | BR26 | 180.0° | 179.9° |
| C10 | C15 | C14 | C13 | 0.1° | 0.1° |
| C10 | C15 | C14 | H15 | 180.0° | 180.0° |
| C15 | C10 | O25 | C20 | 22.2° | 0.5° |
| C10 | C15 | C14 | H14 | 179.9° | 180.0° |
| O25 | C10 | C11 | C12 | 179.9° | 179.8° |
| O25 | C10 | C11 | BR26 | 0.4° | 0.3° |
| O25 | C10 | C15 | C14 | 179.9° | 179.7° |
| C10 | O25 | C20 | C19 | 97.6° | 89.9° |
| C10 | O25 | C20 | C21 | 83.2° | 90.1° |
| O25 | C10 | C15 | H15 | 0.1° | 0.2° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C11 | C12 | C13 | C27 | 179.4° | 179.9° |
| BR26 | C11 | C12 | C13 | 179.4° | 180.0° |
| BR26 | C11 | C12 | H12 | 0.5° | 0.1° |
| C12 | C13 | C14 | C27 | 178.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | H14 | 179.6° | 180.0° |
| C12 | C13 | C27 | H27 | 44.8° | 30.0° |
| C12 | C13 | C27 | H27A | 163.4° | 150.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C14 | C13 | C12 | H12 | 179.4° | 180.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C13 | C27 | H27 | 136.4° | 150.0° |
| C14 | C13 | C27 | H27A | 17.9° | 30.0° |
| C27 | C13 | C14 | C15 | 179.2° | 180.0° |
| C27 | C13 | C12 | H12 | 0.6° | 0.0° |
| C27 | C13 | C14 | H14 | 0.8° | 0.0° |
| C13 | C27 | H27 | H27A | 121.5° | 120.0° |
| C17 | C16 | C21 | C22 | 179.8° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | C23 | 179.7° | 180.0° |
| C17 | C16 | C21 | C20 | 0.2° | 0.0° |
| C17 | C16 | C21 | H21 | 179.8° | 180.0° |
| C17 | C16 | C22 | H22 | 170.8° | 90.0° |
| C17 | C16 | C22 | H22A | 50.9° | 150.0° |
| C17 | C16 | C22 | H22B | 69.2° | 30.0° |
| C21 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C21 | C20 | C19 | 0.4° | 0.0° |
| C16 | C21 | C20 | H21 | 180.0° | 180.0° |
| C16 | C21 | C20 | O25 | 179.7° | 180.0° |
| C21 | C16 | C17 | H17 | 179.9° | 180.0° |
| C21 | C16 | C22 | H22 | 9.0° | 90.3° |
| C21 | C16 | C22 | H22A | 128.9° | 29.7° |
| C21 | C16 | C22 | H22B | 111.0° | 149.7° |
| C22 | C16 | C17 | C18 | 179.9° | 179.7° |
| C22 | C16 | C21 | C20 | 179.6° | 179.7° |
| C22 | C16 | C17 | H17 | 0.1° | 0.3° |
| C22 | C16 | C21 | H21 | 0.4° | 0.3° |
| C16 | C22 | H22 | H22A | 120.0° | 120.0° |
| C16 | C22 | H22 | H22B | 120.0° | 120.0° |
| C16 | C22 | H22A | H22B | 120.0° | 120.0° |
| C17 | C18 | C19 | C23 | 179.9° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C23 | N24 | 176.8° | 17.1° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.4° | 0.1° |
| C18 | C19 | C20 | O25 | 179.6° | 180.0° |
| C19 | C18 | C23 | N24 | 3.0° | 163.0° |
| C19 | C18 | C17 | H17 | 179.9° | 179.9° |
| C23 | C18 | C19 | C20 | 180.0° | 180.0° |
| C23 | C18 | C17 | H17 | 0.3° | 0.0° |
| C23 | C18 | C19 | H19 | 0.0° | 0.0° |
| C19 | C20 | C21 | O25 | 179.2° | 179.9° |
| C19 | C20 | C21 | H21 | 179.5° | 180.0° |
| C21 | C20 | C19 | H19 | 179.6° | 180.0° |
| O25 | C20 | C19 | H19 | 0.4° | 0.1° |
| O25 | C20 | C21 | H21 | 0.3° | 0.1° |
| H2 | C2 | C3 | H3 | 0.4° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| H22 | C22 | H22A | H22B | 120.0° | 120.0° |
