5PT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C18 | sing | 1.35Å | 1.36Å | |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| O2 | C14 | doub | 1.22Å | 1.23Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N2 | sing | 1.40Å | 1.41Å | |
| C14 | N2 | sing | 1.35Å | 1.35Å | |
| C14 | C13 | sing | 1.48Å | 1.51Å | |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | F2 | sing | 1.35Å | 1.35Å | |
| C21 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.51Å | |
| C8 | O1 | doub | 1.22Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C7 | sing | 1.40Å | 1.42Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C7 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C18 | C19 | 118.5° | 119.9° |
| F1 | C18 | C17 | 118.7° | 120.0° |
| C18 | C19 | C20 | 118.4° | 120.0° |
| C19 | C18 | C17 | 122.8° | 120.1° |
| C18 | C19 | H15 | 120.8° | 120.0° |
| C19 | C20 | C15 | 120.5° | 119.9° |
| C20 | C19 | H15 | 120.8° | 119.9° |
| C19 | C20 | H16 | 119.7° | 120.1° |
| C18 | C17 | C16 | 118.5° | 120.1° |
| C18 | C17 | H14 | 120.7° | 120.0° |
| C20 | C15 | C16 | 119.3° | 119.9° |
| C20 | C15 | N2 | 120.2° | 120.0° |
| C15 | C20 | H16 | 119.7° | 120.0° |
| O2 | C14 | N2 | 123.2° | 120.0° |
| O2 | C14 | C13 | 119.8° | 120.0° |
| C17 | C16 | C15 | 120.4° | 120.0° |
| C17 | C16 | H13 | 119.8° | 120.0° |
| C16 | C17 | H14 | 120.8° | 120.0° |
| C16 | C15 | N2 | 120.5° | 120.1° |
| C15 | C16 | H13 | 119.8° | 120.1° |
| C15 | N2 | C14 | 126.8° | 120.0° |
| C15 | N2 | H8 | 116.6° | 120.0° |
| N2 | C14 | C13 | 116.9° | 120.0° |
| C14 | N2 | H8 | 116.6° | 120.0° |
| C14 | C13 | C12 | 117.3° | 120.1° |
| C14 | C13 | C21 | 124.5° | 120.1° |
| C13 | C12 | C11 | 121.4° | 120.2° |
| C12 | C13 | C21 | 118.2° | 119.8° |
| C13 | C12 | H6 | 119.3° | 119.9° |
| C12 | C11 | C10 | 119.7° | 120.4° |
| C12 | C11 | H4 | 120.2° | 119.8° |
| C11 | C12 | H6 | 119.3° | 119.9° |
| C13 | C21 | F2 | 119.5° | 120.1° |
| C13 | C21 | C9 | 121.0° | 119.6° |
| C11 | C10 | C9 | 121.4° | 120.2° |
| C10 | C11 | H4 | 120.1° | 119.8° |
| C11 | C10 | H5 | 119.3° | 119.9° |
| F2 | C21 | C9 | 119.4° | 120.2° |
| C21 | C9 | C10 | 118.2° | 119.8° |
| C21 | C9 | C8 | 124.7° | 120.1° |
| C10 | C9 | C8 | 117.1° | 120.1° |
| C9 | C10 | H5 | 119.3° | 119.8° |
| C9 | C8 | O1 | 119.6° | 120.1° |
| C9 | C8 | N1 | 117.1° | 120.0° |
| O1 | C8 | N1 | 123.3° | 119.9° |
| C8 | N1 | C7 | 127.7° | 120.0° |
| C8 | N1 | H7 | 116.1° | 120.0° |
| N1 | C7 | C2 | 118.2° | 120.1° |
| N1 | C7 | C6 | 121.4° | 120.1° |
| C7 | N1 | H7 | 116.1° | 120.0° |
| C1 | C2 | C7 | 121.5° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C7 | C6 | 120.4° | 119.9° |
| C7 | C2 | C3 | 117.9° | 119.9° |
| C7 | C6 | C5 | 120.4° | 119.9° |
| C7 | C6 | H3 | 119.8° | 120.1° |
| C2 | C3 | C4 | 121.6° | 120.0° |
| C2 | C3 | H9 | 119.2° | 120.0° |
| C6 | C5 | C4 | 120.0° | 120.1° |
| C6 | C5 | H2 | 120.0° | 119.9° |
| C5 | C6 | H3 | 119.8° | 120.0° |
| C3 | C4 | C5 | 119.8° | 120.2° |
| C3 | C4 | H1 | 120.1° | 119.9° |
| C4 | C3 | H9 | 119.2° | 119.9° |
| C5 | C4 | H1 | 120.1° | 119.9° |
| C4 | C5 | H2 | 120.0° | 120.0° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C18 | C19 | C17 | 180.0° | 180.0° |
| F1 | C18 | C19 | C20 | 179.8° | 179.8° |
| F1 | C18 | C17 | C16 | 179.8° | 180.0° |
| F1 | C18 | C17 | H14 | 0.2° | 0.0° |
| F1 | C18 | C19 | H15 | 0.2° | 0.0° |
| C18 | C19 | C20 | H15 | 180.0° | 179.8° |
| C18 | C19 | C20 | C15 | 0.8° | 0.5° |
| C19 | C18 | C17 | C16 | 0.2° | 0.1° |
| C19 | C18 | C17 | H14 | 179.8° | 180.0° |
| C18 | C19 | C20 | H16 | 179.2° | 180.0° |
| C20 | C19 | C18 | C17 | 0.2° | 0.2° |
| C19 | C20 | C15 | H16 | 180.0° | 179.5° |
| C19 | C20 | C15 | C16 | 1.4° | 0.5° |
| C19 | C20 | C15 | N2 | 179.5° | 179.7° |
| C18 | C17 | C16 | H14 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.8° | 0.1° |
| C18 | C17 | C16 | H13 | 179.2° | 180.0° |
| C17 | C18 | C19 | H15 | 179.8° | 180.0° |
| C20 | C15 | C16 | C17 | 1.4° | 0.2° |
| C20 | C15 | C16 | N2 | 178.1° | 179.8° |
| C20 | C15 | N2 | C14 | 29.7° | 144.4° |
| C20 | C15 | N2 | H8 | 150.3° | 35.7° |
| C20 | C15 | C16 | H13 | 178.6° | 179.8° |
| C15 | C20 | C19 | H15 | 179.2° | 179.7° |
| O2 | C14 | N2 | C15 | 17.3° | 4.4° |
| O2 | C14 | N2 | C13 | 179.1° | 179.9° |
| O2 | C14 | C13 | C12 | 23.7° | 179.9° |
| O2 | C14 | C13 | C21 | 154.2° | 0.1° |
| O2 | C14 | N2 | H8 | 162.7° | 175.5° |
| C17 | C16 | C15 | H13 | 180.0° | 180.0° |
| C17 | C16 | C15 | N2 | 179.5° | 180.0° |
| C16 | C15 | N2 | C14 | 152.3° | 35.8° |
| C16 | C15 | N2 | H8 | 27.7° | 144.1° |
| C15 | C16 | C17 | H14 | 179.2° | 180.0° |
| C16 | C15 | C20 | H16 | 178.6° | 180.0° |
| C15 | N2 | C14 | H8 | 180.0° | 179.9° |
| C15 | N2 | C14 | C13 | 163.6° | 175.5° |
| N2 | C15 | C16 | H13 | 0.5° | 0.0° |
| N2 | C15 | C20 | H16 | 0.6° | 0.2° |
| N2 | C14 | C13 | C12 | 155.4° | 0.1° |
| N2 | C14 | C13 | C21 | 26.7° | 180.0° |
| C14 | C13 | C12 | C21 | 178.1° | 179.9° |
| C14 | C13 | C12 | C11 | 179.5° | 179.9° |
| C14 | C13 | C21 | F2 | 1.2° | 0.1° |
| C14 | C13 | C21 | C9 | 179.5° | 179.8° |
| C14 | C13 | C12 | H6 | 0.5° | 0.1° |
| C13 | C14 | N2 | H8 | 16.4° | 4.7° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 1.2° | 0.0° |
| C12 | C13 | C21 | F2 | 179.1° | 180.0° |
| C12 | C13 | C21 | C9 | 1.6° | 0.3° |
| C13 | C12 | C11 | H4 | 178.8° | 179.7° |
| C11 | C12 | C13 | C21 | 1.4° | 0.0° |
| C12 | C11 | C10 | H4 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 1.2° | 0.3° |
| C12 | C11 | C10 | H5 | 178.8° | 179.8° |
| C13 | C21 | F2 | C9 | 179.3° | 179.7° |
| C13 | C21 | C9 | C10 | 1.5° | 0.6° |
| C13 | C21 | C9 | C8 | 179.6° | 180.0° |
| C21 | C13 | C12 | H6 | 178.6° | 180.0° |
| C11 | C10 | C9 | C21 | 1.3° | 0.6° |
| C11 | C10 | C9 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 179.5° | 179.9° |
| C10 | C11 | C12 | H6 | 178.8° | 180.0° |
| F2 | C21 | C9 | C10 | 179.2° | 179.8° |
| F2 | C21 | C9 | C8 | 1.2° | 0.3° |
| C21 | C9 | C10 | C8 | 178.2° | 179.5° |
| C21 | C9 | C8 | O1 | 154.5° | 0.6° |
| C21 | C9 | C8 | N1 | 24.7° | 179.5° |
| C21 | C9 | C10 | H5 | 178.7° | 179.5° |
| C10 | C9 | C8 | O1 | 23.5° | 180.0° |
| C10 | C9 | C8 | N1 | 157.3° | 0.0° |
| C9 | C10 | C11 | H4 | 178.8° | 180.0° |
| C9 | C8 | O1 | N1 | 179.1° | 179.9° |
| C9 | C8 | N1 | C7 | 169.1° | 175.7° |
| C8 | C9 | C10 | H5 | 0.5° | 0.0° |
| C9 | C8 | N1 | H7 | 10.9° | 4.3° |
| O1 | C8 | N1 | C7 | 11.8° | 4.2° |
| O1 | C8 | N1 | H7 | 168.2° | 175.7° |
| C8 | N1 | C7 | H7 | 180.0° | 180.0° |
| C8 | N1 | C7 | C2 | 160.8° | 152.0° |
| C8 | N1 | C7 | C6 | 18.1° | 27.8° |
| N1 | C7 | C2 | C1 | 0.7° | 0.3° |
| N1 | C7 | C2 | C6 | 178.9° | 179.7° |
| N1 | C7 | C2 | C3 | 179.5° | 179.9° |
| N1 | C7 | C6 | C5 | 179.6° | 179.8° |
| N1 | C7 | C6 | H3 | 0.4° | 0.2° |
| C1 | C2 | C7 | C3 | 179.8° | 179.6° |
| C1 | C2 | C7 | C6 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 180.0° | 179.7° |
| C1 | C2 | C3 | H9 | 0.0° | 0.1° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.1° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C7 | C6 | C5 | 0.7° | 0.1° |
| C7 | C2 | C3 | C4 | 0.2° | 0.6° |
| C2 | C7 | C6 | H3 | 179.3° | 179.9° |
| C2 | C7 | N1 | H7 | 19.2° | 28.1° |
| C7 | C2 | C3 | H9 | 179.8° | 179.7° |
| C7 | C2 | C1 | H10 | 89.9° | 90.0° |
| C7 | C2 | C1 | H11 | 150.1° | 150.0° |
| C7 | C2 | C1 | H12 | 30.1° | 30.1° |
| C6 | C7 | C2 | C3 | 0.6° | 0.3° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.5° | 0.1° |
| C7 | C6 | C5 | H2 | 179.6° | 180.0° |
| C6 | C7 | N1 | H7 | 161.9° | 152.2° |
| C2 | C3 | C4 | H9 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 0.0° | 0.6° |
| C2 | C3 | C4 | H1 | 179.9° | 179.7° |
| C3 | C2 | C1 | H10 | 89.9° | 89.7° |
| C3 | C2 | C1 | H11 | 30.1° | 30.3° |
| C3 | C2 | C1 | H12 | 150.1° | 150.3° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 179.9° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.6° |
| C3 | C4 | C5 | H2 | 179.9° | 179.7° |
| C4 | C5 | C6 | H3 | 179.5° | 180.0° |
| C5 | C4 | C3 | H9 | 179.9° | 179.7° |
| H1 | C4 | C5 | H2 | 0.1° | 0.1° |
| H1 | C4 | C3 | H9 | 0.1° | 0.1° |
| H2 | C5 | C6 | H3 | 0.4° | 0.0° |
| H4 | C11 | C10 | H5 | 1.2° | 0.1° |
| H4 | C11 | C12 | H6 | 1.2° | 0.3° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H13 | C16 | C17 | H14 | 0.8° | 0.0° |
| H15 | C19 | C20 | H16 | 0.8° | 0.2° |
