PFO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C18 | sing | 1.34Å | 1.34Å | Aromatic |
| O1 | N4 | sing | 1.21Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.35Å | 1.33Å | Aromatic |
| N4 | C16 | doub | 1.30Å | 1.30Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.44Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.50Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | N3 | sing | 1.47Å | 1.48Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C15 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C13 | sing | 1.47Å | 1.47Å | |
| C10 | N1 | sing | 1.46Å | 1.48Å | |
| C10 | C14 | sing | 1.53Å | 1.53Å | |
| C9 | N1 | sing | 1.35Å | 1.37Å | Aromatic |
| C9 | N2 | doub | 1.30Å | 1.30Å | Aromatic |
| N1 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| N2 | C7 | sing | 1.35Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C19 | sing | 1.47Å | 1.48Å | |
| C7 | C6 | sing | 1.48Å | 1.48Å | |
| C19 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | N6 | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| N6 | C22 | doub | 1.32Å | 1.35Å | Aromatic |
| C21 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | N7 | sing | 1.38Å | 1.33Å | |
| C22 | N5 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.37Å | Aromatic |
| C3 | F1 | sing | 1.35Å | 1.36Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| N7 | H22 | sing | 0.97Å | 1.00Å | |
| N7 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | O1 | N4 | 108.4° | 111.5° |
| O1 | C18 | C17 | 110.6° | 106.5° |
| O1 | C18 | H8 | 124.7° | 126.8° |
| O1 | N4 | C16 | 105.6° | 111.6° |
| C18 | C17 | C16 | 104.1° | 104.0° |
| C17 | C18 | H8 | 124.7° | 126.7° |
| C18 | C17 | H21 | 128.0° | 128.0° |
| N4 | C16 | C17 | 111.3° | 106.4° |
| N4 | C16 | C15 | 123.7° | 126.8° |
| C17 | C16 | C15 | 124.8° | 126.8° |
| C16 | C17 | H21 | 128.0° | 128.0° |
| C16 | C15 | N3 | 112.3° | 109.5° |
| C16 | C15 | H19 | 108.8° | 109.5° |
| C16 | C15 | H20 | 108.8° | 109.5° |
| C11 | C12 | N3 | 111.2° | 109.5° |
| C12 | C11 | C10 | 110.5° | 109.3° |
| C12 | C11 | H13 | 109.2° | 109.5° |
| C12 | C11 | H14 | 109.2° | 109.6° |
| C11 | C12 | H15 | 109.0° | 109.4° |
| C11 | C12 | H16 | 109.1° | 109.4° |
| C12 | N3 | C15 | 111.2° | 110.9° |
| C12 | N3 | C13 | 109.3° | 111.2° |
| N3 | C12 | H15 | 109.0° | 109.5° |
| N3 | C12 | H16 | 109.0° | 109.5° |
| C11 | C10 | N1 | 111.4° | 109.5° |
| C11 | C10 | C14 | 111.8° | 109.1° |
| C11 | C10 | H12 | 107.3° | 109.6° |
| C10 | C11 | H13 | 109.2° | 109.5° |
| C10 | C11 | H14 | 109.2° | 109.5° |
| C15 | N3 | C13 | 110.7° | 111.0° |
| N3 | C15 | H19 | 108.8° | 109.5° |
| N3 | C15 | H20 | 108.8° | 109.5° |
| N3 | C13 | C14 | 111.2° | 109.5° |
| N3 | C13 | H4 | 109.0° | 109.5° |
| N3 | C13 | H5 | 109.0° | 109.4° |
| N1 | C10 | C14 | 111.1° | 109.5° |
| C10 | N1 | C9 | 125.3° | 126.3° |
| C10 | N1 | C8 | 128.3° | 126.4° |
| N1 | C10 | H12 | 107.8° | 109.6° |
| C10 | C14 | C13 | 110.3° | 109.3° |
| C14 | C10 | H12 | 107.3° | 109.5° |
| C10 | C14 | H17 | 109.3° | 109.5° |
| C10 | C14 | H18 | 109.3° | 109.5° |
| N1 | C9 | N2 | 113.2° | 109.6° |
| C9 | N1 | C8 | 106.2° | 107.3° |
| N1 | C9 | H3 | 123.4° | 125.2° |
| C9 | N2 | C7 | 105.0° | 109.6° |
| N2 | C9 | H3 | 123.4° | 125.2° |
| N1 | C8 | C7 | 105.5° | 106.2° |
| N1 | C8 | C19 | 127.6° | 126.9° |
| C14 | C13 | H4 | 109.0° | 109.5° |
| C14 | C13 | H5 | 109.0° | 109.5° |
| C13 | C14 | H17 | 109.3° | 109.6° |
| C13 | C14 | H18 | 109.3° | 109.5° |
| N2 | C7 | C8 | 110.1° | 107.3° |
| N2 | C7 | C6 | 119.4° | 126.3° |
| C7 | C8 | C19 | 126.7° | 126.9° |
| C8 | C7 | C6 | 130.4° | 126.4° |
| C8 | C19 | C20 | 121.7° | 120.6° |
| C8 | C19 | N6 | 115.8° | 120.5° |
| C7 | C6 | C5 | 120.2° | 120.1° |
| C7 | C6 | C1 | 121.0° | 120.1° |
| C20 | C19 | N6 | 122.4° | 118.9° |
| C19 | C20 | C21 | 116.6° | 118.4° |
| C19 | C20 | H6 | 121.7° | 120.8° |
| C19 | N6 | C22 | 116.4° | 120.6° |
| C6 | C5 | C4 | 120.8° | 119.9° |
| C5 | C6 | C1 | 118.8° | 119.8° |
| C6 | C5 | H11 | 119.6° | 120.1° |
| C5 | C4 | C3 | 118.3° | 120.1° |
| C5 | C4 | H2 | 120.9° | 119.9° |
| C4 | C5 | H11 | 119.6° | 120.1° |
| C20 | C21 | N5 | 123.2° | 119.3° |
| C21 | C20 | H6 | 121.7° | 120.8° |
| C20 | C21 | H7 | 118.4° | 120.3° |
| N6 | C22 | N7 | 116.9° | 119.1° |
| N6 | C22 | N5 | 125.5° | 121.7° |
| C21 | N5 | C22 | 115.7° | 121.1° |
| N5 | C21 | H7 | 118.4° | 120.4° |
| C6 | C1 | C2 | 120.7° | 119.9° |
| C6 | C1 | H9 | 119.6° | 120.1° |
| N7 | C22 | N5 | 117.2° | 119.2° |
| C22 | N7 | H22 | 109.5° | 120.0° |
| C22 | N7 | H23 | 109.5° | 120.0° |
| C4 | C3 | C2 | 123.0° | 120.2° |
| C4 | C3 | F1 | 118.5° | 119.9° |
| C3 | C4 | H2 | 120.9° | 119.9° |
| C1 | C2 | C3 | 118.3° | 120.1° |
| C2 | C1 | H9 | 119.7° | 120.0° |
| C1 | C2 | H10 | 120.8° | 120.0° |
| C2 | C3 | F1 | 118.4° | 119.9° |
| C3 | C2 | H10 | 120.9° | 119.9° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.4° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.4° |
| H22 | N7 | H23 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C18 | C17 | H8 | 180.0° | 179.8° |
| C18 | O1 | N4 | C16 | 1.5° | 0.3° |
| O1 | C18 | C17 | C16 | 0.4° | 0.2° |
| O1 | C18 | C17 | H21 | 179.6° | 179.7° |
| N4 | O1 | C18 | C17 | 0.7° | 0.0° |
| O1 | N4 | C16 | C17 | 1.8° | 0.4° |
| O1 | N4 | C16 | C15 | 173.3° | 180.0° |
| N4 | O1 | C18 | H8 | 179.3° | 179.8° |
| C18 | C17 | C16 | N4 | 1.4° | 0.4° |
| C18 | C17 | C16 | H21 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 173.6° | 180.0° |
| N4 | C16 | C17 | C15 | 175.0° | 179.6° |
| N4 | C16 | C15 | N3 | 97.5° | 84.5° |
| N4 | C16 | C15 | H19 | 22.9° | 155.5° |
| N4 | C16 | C15 | H20 | 142.1° | 35.5° |
| N4 | C16 | C17 | H21 | 178.6° | 179.5° |
| C17 | C16 | C15 | N3 | 77.0° | 95.0° |
| C16 | C17 | C18 | H8 | 179.6° | 179.9° |
| C17 | C16 | C15 | H19 | 162.6° | 25.0° |
| C17 | C16 | C15 | H20 | 43.5° | 145.0° |
| C16 | C15 | N3 | C12 | 73.9° | 65.8° |
| C16 | C15 | N3 | H19 | 120.4° | 120.0° |
| C16 | C15 | N3 | H20 | 120.4° | 120.0° |
| C16 | C15 | N3 | C13 | 164.5° | 170.0° |
| C16 | C15 | H19 | H20 | 118.7° | 120.0° |
| C15 | C16 | C17 | H21 | 6.4° | 0.0° |
| C11 | C12 | N3 | H15 | 120.2° | 120.0° |
| C11 | C12 | N3 | H16 | 120.3° | 120.0° |
| C12 | C11 | C10 | H13 | 120.2° | 119.9° |
| C12 | C11 | C10 | H14 | 120.2° | 120.0° |
| C11 | C12 | N3 | C15 | 175.7° | 174.2° |
| C11 | C12 | N3 | C13 | 61.9° | 61.8° |
| C12 | C11 | C10 | N1 | 175.9° | 177.6° |
| C12 | C11 | C10 | C14 | 50.9° | 57.6° |
| C12 | C11 | C10 | H12 | 66.4° | 62.2° |
| C12 | C11 | H13 | H14 | 119.5° | 120.1° |
| C11 | C12 | H15 | H16 | 119.2° | 119.9° |
| N3 | C12 | C11 | C10 | 56.3° | 59.2° |
| C12 | N3 | C15 | C13 | 121.6° | 124.2° |
| C12 | N3 | C13 | C14 | 62.3° | 61.8° |
| C12 | N3 | C13 | H4 | 58.0° | 58.2° |
| C12 | N3 | C13 | H5 | 177.4° | 178.2° |
| N3 | C12 | C11 | H13 | 63.8° | 179.2° |
| N3 | C12 | C11 | H14 | 176.5° | 60.8° |
| N3 | C12 | H15 | H16 | 119.2° | 120.1° |
| C12 | N3 | C15 | H19 | 46.5° | 174.2° |
| C12 | N3 | C15 | H20 | 165.7° | 54.2° |
| C11 | C10 | N1 | C14 | 125.3° | 119.7° |
| C11 | C10 | N1 | H12 | 117.4° | 120.2° |
| C11 | C10 | C14 | H12 | 117.3° | 119.9° |
| C11 | C10 | N1 | C9 | 43.1° | 63.5° |
| C11 | C10 | N1 | C8 | 140.7° | 116.5° |
| C11 | C10 | C14 | C13 | 51.2° | 57.7° |
| C10 | C11 | H13 | H14 | 119.5° | 120.1° |
| C10 | C11 | C12 | H15 | 63.9° | 179.2° |
| C10 | C11 | C12 | H16 | 176.6° | 60.9° |
| C11 | C10 | C14 | H17 | 68.9° | 177.6° |
| C11 | C10 | C14 | H18 | 171.3° | 62.3° |
| C15 | N3 | C13 | C14 | 175.0° | 174.2° |
| C15 | N3 | C13 | H4 | 64.8° | 65.8° |
| C15 | N3 | C13 | H5 | 54.7° | 54.2° |
| C15 | N3 | C12 | H15 | 64.0° | 54.2° |
| C15 | N3 | C12 | H16 | 55.4° | 65.8° |
| N3 | C15 | H19 | H20 | 118.7° | 120.0° |
| N3 | C13 | C14 | C10 | 57.0° | 59.2° |
| N3 | C13 | C14 | H4 | 120.3° | 120.0° |
| N3 | C13 | C14 | H5 | 120.3° | 120.0° |
| N3 | C13 | H4 | H5 | 119.2° | 120.0° |
| C13 | N3 | C12 | H15 | 58.4° | 178.2° |
| C13 | N3 | C12 | H16 | 177.9° | 58.2° |
| N3 | C13 | C14 | H17 | 63.1° | 179.1° |
| N3 | C13 | C14 | H18 | 177.1° | 60.7° |
| C13 | N3 | C15 | H19 | 75.1° | 50.0° |
| C13 | N3 | C15 | H20 | 44.1° | 69.9° |
| N1 | C10 | C14 | H12 | 117.6° | 120.2° |
| C10 | N1 | C9 | C8 | 176.9° | 180.0° |
| C10 | N1 | C9 | N2 | 176.2° | 180.0° |
| N1 | C10 | C14 | C13 | 176.3° | 177.6° |
| C10 | N1 | C8 | C7 | 175.0° | 180.0° |
| C10 | N1 | C8 | C19 | 11.0° | 0.0° |
| C10 | N1 | C9 | H3 | 3.8° | 0.0° |
| N1 | C10 | C11 | H13 | 55.7° | 62.5° |
| N1 | C10 | C11 | H14 | 64.0° | 57.5° |
| N1 | C10 | C14 | H17 | 56.1° | 62.4° |
| N1 | C10 | C14 | H18 | 63.6° | 57.6° |
| C14 | C10 | N1 | C9 | 82.1° | 56.2° |
| C14 | C10 | N1 | C8 | 94.0° | 123.8° |
| C10 | C14 | C13 | H17 | 120.1° | 119.9° |
| C10 | C14 | C13 | H18 | 120.1° | 119.9° |
| C10 | C14 | C13 | H4 | 63.2° | 60.8° |
| C10 | C14 | C13 | H5 | 177.3° | 179.2° |
| C14 | C10 | C11 | H13 | 69.2° | 177.6° |
| C14 | C10 | C11 | H14 | 171.1° | 62.4° |
| C10 | C14 | H17 | H18 | 119.6° | 120.0° |
| N1 | C9 | N2 | H3 | 180.0° | 179.9° |
| N1 | C9 | N2 | C7 | 0.8° | 0.0° |
| C9 | N1 | C8 | C7 | 1.8° | 0.0° |
| C9 | N1 | C8 | C19 | 172.3° | 180.0° |
| C9 | N1 | C10 | H12 | 160.6° | 176.3° |
| N2 | C9 | N1 | C8 | 0.7° | 0.1° |
| C9 | N2 | C7 | C8 | 1.9° | 0.0° |
| C9 | N2 | C7 | C6 | 174.9° | 180.0° |
| N1 | C8 | C7 | N2 | 2.3° | 0.0° |
| N1 | C8 | C7 | C19 | 174.1° | 179.9° |
| N1 | C8 | C7 | C6 | 174.1° | 180.0° |
| N1 | C8 | C19 | C20 | 139.9° | 39.9° |
| N1 | C8 | C19 | N6 | 37.7° | 140.1° |
| C8 | N1 | C9 | H3 | 179.3° | 180.0° |
| C8 | N1 | C10 | H12 | 23.2° | 3.7° |
| C14 | C13 | H4 | H5 | 119.2° | 120.0° |
| C13 | C14 | C10 | H12 | 66.1° | 62.3° |
| C13 | C14 | H17 | H18 | 119.6° | 120.2° |
| N2 | C7 | C8 | C6 | 176.4° | 180.0° |
| N2 | C7 | C8 | C19 | 171.8° | 180.0° |
| N2 | C7 | C6 | C5 | 45.3° | 145.0° |
| N2 | C7 | C6 | C1 | 134.4° | 35.0° |
| C7 | N2 | C9 | H3 | 179.2° | 180.0° |
| C7 | C8 | C19 | C20 | 32.9° | 140.0° |
| C7 | C8 | C19 | N6 | 149.4° | 39.9° |
| C8 | C7 | C6 | C5 | 138.5° | 35.1° |
| C8 | C7 | C6 | C1 | 41.7° | 145.0° |
| C19 | C8 | C7 | C6 | 11.8° | 0.1° |
| C8 | C19 | C20 | N6 | 177.4° | 179.9° |
| C8 | C19 | C20 | C21 | 178.0° | 180.0° |
| C8 | C19 | N6 | C22 | 175.9° | 179.4° |
| C8 | C19 | C20 | H6 | 2.0° | 0.4° |
| C7 | C6 | C5 | C1 | 179.7° | 180.0° |
| C7 | C6 | C5 | C4 | 179.7° | 179.9° |
| C7 | C6 | C1 | C2 | 178.7° | 179.7° |
| C7 | C6 | C1 | H9 | 1.3° | 0.0° |
| C7 | C6 | C5 | H11 | 0.4° | 0.0° |
| C19 | C20 | C21 | H6 | 180.0° | 179.7° |
| C20 | C19 | N6 | C22 | 1.7° | 0.5° |
| C19 | C20 | C21 | N5 | 1.2° | 0.3° |
| C19 | C20 | C21 | H7 | 178.8° | 179.7° |
| N6 | C19 | C20 | C21 | 0.6° | 0.1° |
| C19 | N6 | C22 | N7 | 168.1° | 179.7° |
| C19 | N6 | C22 | N5 | 3.8° | 0.9° |
| N6 | C19 | C20 | H6 | 179.4° | 179.7° |
| C6 | C5 | C4 | H11 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.3° | 0.0° |
| C5 | C6 | C1 | C2 | 1.6° | 0.3° |
| C6 | C5 | C4 | H2 | 178.7° | 179.7° |
| C5 | C6 | C1 | H9 | 178.4° | 180.0° |
| C4 | C5 | C6 | C1 | 0.6° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 2.4° | 0.3° |
| C5 | C4 | C3 | F1 | 174.1° | 179.7° |
| C20 | C21 | N5 | H7 | 180.0° | 180.0° |
| C20 | C21 | N5 | C22 | 0.5° | 0.0° |
| N6 | C22 | N5 | C21 | 3.2° | 0.6° |
| N6 | C22 | N7 | N5 | 172.6° | 179.4° |
| N6 | C22 | N7 | H22 | 0.0° | 179.4° |
| N6 | C22 | N7 | H23 | 120.0° | 0.6° |
| C21 | N5 | C22 | N7 | 168.7° | 180.0° |
| N5 | C21 | C20 | H6 | 178.8° | 180.0° |
| C6 | C1 | C2 | H9 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.6° | 0.6° |
| C6 | C1 | C2 | H10 | 179.4° | 180.0° |
| C1 | C6 | C5 | H11 | 179.4° | 180.0° |
| C22 | N7 | H22 | H23 | 120.0° | 180.0° |
| C22 | N5 | C21 | H7 | 179.5° | 180.0° |
| N5 | C22 | N7 | H22 | 172.6° | 0.0° |
| N5 | C22 | N7 | H23 | 67.4° | 180.0° |
| C4 | C3 | C2 | C1 | 1.5° | 0.6° |
| C4 | C3 | C2 | F1 | 176.5° | 179.9° |
| C4 | C3 | C2 | H10 | 178.5° | 180.0° |
| C3 | C4 | C5 | H11 | 178.7° | 180.0° |
| C1 | C2 | C3 | H10 | 180.0° | 179.4° |
| C1 | C2 | C3 | F1 | 175.1° | 179.4° |
| C2 | C3 | C4 | H2 | 177.6° | 180.0° |
| C3 | C2 | C1 | H9 | 179.4° | 179.7° |
| F1 | C3 | C4 | H2 | 5.9° | 0.0° |
| F1 | C3 | C2 | H10 | 4.9° | 0.1° |
| H2 | C4 | C5 | H11 | 1.3° | 0.3° |
| H4 | C13 | C14 | H17 | 176.6° | 59.1° |
| H4 | C13 | C14 | H18 | 56.9° | 179.3° |
| H5 | C13 | C14 | H17 | 57.2° | 60.9° |
| H5 | C13 | C14 | H18 | 62.6° | 59.2° |
| H6 | C20 | C21 | H7 | 1.2° | 0.0° |
| H8 | C18 | C17 | H21 | 0.4° | 0.1° |
| H9 | C1 | C2 | H10 | 0.6° | 0.4° |
| H12 | C10 | C11 | H13 | 173.5° | 57.7° |
| H12 | C10 | C11 | H14 | 53.8° | 177.8° |
| H12 | C10 | C14 | H17 | 173.8° | 57.7° |
| H12 | C10 | C14 | H18 | 54.0° | 177.8° |
| H13 | C11 | C12 | H15 | 175.9° | 60.8° |
| H13 | C11 | C12 | H16 | 56.4° | 59.1° |
| H14 | C11 | C12 | H15 | 56.2° | 59.3° |
| H14 | C11 | C12 | H16 | 63.2° | 179.2° |
