PFH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C7 | C6 | sing | 1.42Å | 1.45Å | Aromatic |
| C7 | N15 | sing | 1.38Å | 1.38Å | |
| C7 | N8 | doub | 1.37Å | 1.34Å | Aromatic |
| C6 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | N10 | doub | 1.35Å | 1.32Å | Aromatic |
| C9 | N8 | sing | 1.34Å | 1.33Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | O20 | sing | 1.36Å | 1.38Å | |
| C18 | C17 | sing | 1.52Å | 1.56Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.57Å | |
| C16 | N15 | sing | 1.46Å | 1.48Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C19 | N15 | sing | 1.46Å | 1.48Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | doub | 1.40Å | 1.41Å | Aromatic |
| C26 | C25 | sing | 1.42Å | 1.43Å | Aromatic |
| C26 | C23 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | O13 | sing | 1.43Å | 1.45Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| O13 | C2 | sing | 1.36Å | 1.40Å | |
| C2 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | O11 | sing | 1.36Å | 1.36Å | |
| O11 | C12 | sing | 1.43Å | 1.41Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C5 | N10 | sing | 1.34Å | 1.34Å | Aromatic |
| C17 | O20 | sing | 1.42Å | 1.45Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | doub | 1.40Å | 1.37Å | Aromatic |
| C22 | H22 | sing | 1.09Å | 1.08Å | |
| C23 | H23 | sing | 1.09Å | 1.08Å | |
| C27 | C28 | sing | 1.39Å | 1.37Å | Aromatic |
| C27 | H27 | sing | 1.09Å | 1.08Å | |
| C25 | C30 | doub | 1.40Å | 1.41Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.09Å | 1.08Å | |
| C30 | C29 | sing | 1.40Å | 1.35Å | Aromatic |
| C30 | H30 | sing | 1.09Å | 1.08Å | |
| C29 | C28 | doub | 1.39Å | 1.42Å | Aromatic |
| C29 | H29 | sing | 1.09Å | 1.08Å | |
| C28 | H28 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C4 | C5 | 120.2° | 121.6° |
| C1 | C4 | H4 | 119.9° | 119.0° |
| C4 | C1 | C2 | 120.9° | 120.1° |
| C4 | C1 | O11 | 124.4° | 119.4° |
| C5 | C4 | H4 | 119.9° | 119.4° |
| C4 | C5 | C6 | 120.1° | 117.8° |
| C4 | C5 | N10 | 120.5° | 120.7° |
| C6 | C7 | N15 | 123.2° | 121.5° |
| C6 | C7 | N8 | 118.8° | 119.5° |
| C7 | C6 | C3 | 125.4° | 120.8° |
| C7 | C6 | C5 | 116.6° | 118.3° |
| N15 | C7 | N8 | 117.9° | 118.9° |
| C7 | N15 | C16 | 117.3° | 124.1° |
| C7 | N15 | C19 | 115.4° | 124.0° |
| C7 | N8 | C9 | 121.1° | 116.9° |
| C3 | C6 | C5 | 118.0° | 120.9° |
| C6 | C3 | C2 | 122.2° | 120.0° |
| C6 | C3 | H3 | 118.9° | 121.4° |
| C6 | C5 | N10 | 119.4° | 121.4° |
| N10 | C9 | N8 | 122.7° | 127.1° |
| N10 | C9 | H9 | 118.7° | 116.3° |
| C9 | N10 | C5 | 121.5° | 116.7° |
| N8 | C9 | H9 | 118.7° | 116.6° |
| C24 | C21 | C22 | 118.3° | 120.1° |
| C24 | C21 | O20 | 124.7° | 120.0° |
| C21 | C24 | C25 | 122.3° | 120.7° |
| C21 | C24 | H24 | 118.8° | 119.1° |
| C22 | C21 | O20 | 117.0° | 119.9° |
| C21 | C22 | C23 | 120.9° | 120.0° |
| C21 | C22 | H22 | 119.5° | 120.4° |
| C21 | O20 | C17 | 113.6° | 117.1° |
| C17 | C18 | C19 | 107.0° | 103.3° |
| C17 | C18 | H181 | 110.3° | 110.1° |
| C17 | C18 | H182 | 110.8° | 113.5° |
| C18 | C17 | C16 | 104.0° | 103.5° |
| C18 | C17 | O20 | 111.8° | 110.2° |
| C18 | C17 | H17 | 112.2° | 113.2° |
| C19 | C18 | H181 | 110.3° | 109.6° |
| C19 | C18 | H182 | 110.8° | 111.2° |
| C18 | C19 | N15 | 103.6° | 103.8° |
| C18 | C19 | H191 | 111.5° | 111.0° |
| C18 | C19 | H192 | 112.7° | 111.1° |
| H181 | C18 | H182 | 107.6° | 108.9° |
| C17 | C16 | N15 | 106.6° | 103.9° |
| C17 | C16 | H161 | 110.4° | 110.8° |
| C17 | C16 | H162 | 111.0° | 112.0° |
| C16 | C17 | O20 | 111.3° | 109.2° |
| C16 | C17 | H17 | 112.7° | 112.7° |
| N15 | C16 | H161 | 110.4° | 109.1° |
| N15 | C16 | H162 | 111.1° | 111.2° |
| C16 | N15 | C19 | 109.1° | 111.9° |
| H161 | C16 | H162 | 107.3° | 109.7° |
| N15 | C19 | H191 | 111.5° | 109.8° |
| N15 | C19 | H192 | 112.7° | 112.1° |
| H191 | C19 | H192 | 105.1° | 109.0° |
| C27 | C26 | C25 | 119.3° | 119.3° |
| C27 | C26 | C23 | 122.5° | 121.5° |
| C26 | C27 | C28 | 117.6° | 120.7° |
| C26 | C27 | H27 | 121.2° | 120.5° |
| C25 | C26 | C23 | 118.2° | 119.3° |
| C26 | C25 | C30 | 121.0° | 119.3° |
| C26 | C25 | C24 | 118.5° | 119.3° |
| C26 | C23 | C22 | 121.7° | 120.7° |
| C26 | C23 | H23 | 119.2° | 120.5° |
| O13 | C14 | H141 | 109.5° | 109.5° |
| O13 | C14 | H142 | 109.5° | 109.5° |
| O13 | C14 | H143 | 109.4° | 109.0° |
| C14 | O13 | C2 | 120.8° | 117.1° |
| H141 | C14 | H142 | 109.5° | 110.0° |
| H141 | C14 | H143 | 109.5° | 109.4° |
| H142 | C14 | H143 | 109.5° | 109.4° |
| O13 | C2 | C1 | 114.8° | 120.7° |
| O13 | C2 | C3 | 126.6° | 119.7° |
| C1 | C2 | C3 | 118.5° | 119.6° |
| C2 | C1 | O11 | 114.7° | 120.6° |
| C2 | C3 | H3 | 118.9° | 118.6° |
| C1 | O11 | C12 | 115.7° | 117.0° |
| O11 | C12 | H121 | 109.5° | 109.6° |
| O11 | C12 | H122 | 109.5° | 109.6° |
| O11 | C12 | H123 | 109.5° | 109.0° |
| H121 | C12 | H122 | 109.5° | 110.0° |
| H121 | C12 | H123 | 109.5° | 109.3° |
| H122 | C12 | H123 | 109.5° | 109.3° |
| O20 | C17 | H17 | 105.0° | 108.0° |
| C23 | C22 | H22 | 119.5° | 119.6° |
| C22 | C23 | H23 | 119.2° | 118.8° |
| C28 | C27 | H27 | 121.2° | 118.8° |
| C27 | C28 | C29 | 123.0° | 120.1° |
| C27 | C28 | H28 | 118.5° | 119.9° |
| C30 | C25 | C24 | 120.4° | 121.4° |
| C25 | C30 | C29 | 118.8° | 120.7° |
| C25 | C30 | H30 | 120.6° | 120.5° |
| C25 | C24 | H24 | 118.9° | 120.2° |
| C29 | C30 | H30 | 120.6° | 118.8° |
| C30 | C29 | C28 | 120.2° | 120.0° |
| C30 | C29 | H29 | 119.9° | 120.0° |
| C28 | C29 | H29 | 119.9° | 120.0° |
| C29 | C28 | H28 | 118.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C4 | C5 | H4 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 0.7° | 0.0° |
| C4 | C1 | C2 | O13 | 179.3° | 180.0° |
| C4 | C1 | C2 | O11 | 179.2° | 179.9° |
| C4 | C1 | C2 | C3 | 0.4° | 0.0° |
| C4 | C1 | O11 | C12 | 16.7° | 90.1° |
| C1 | C4 | C5 | N10 | 179.6° | 179.9° |
| C4 | C5 | C6 | C7 | 179.4° | 180.0° |
| C4 | C5 | C6 | C3 | 1.0° | 0.1° |
| C4 | C5 | C6 | N10 | 179.7° | 179.9° |
| C4 | C5 | N10 | C9 | 179.6° | 180.0° |
| C5 | C4 | C1 | C2 | 0.0° | 0.0° |
| C5 | C4 | C1 | O11 | 179.1° | 180.0° |
| H4 | C4 | C5 | C6 | 179.3° | 180.0° |
| H4 | C4 | C1 | C2 | 180.0° | 180.0° |
| H4 | C4 | C1 | O11 | 0.9° | 0.0° |
| H4 | C4 | C5 | N10 | 0.4° | 0.1° |
| C6 | C7 | N15 | N8 | 176.2° | 180.0° |
| C7 | C6 | C3 | C5 | 179.5° | 180.0° |
| C6 | C7 | N8 | C9 | 0.7° | 0.0° |
| C6 | C7 | N15 | C16 | 55.2° | 90.7° |
| C6 | C7 | N15 | C19 | 174.1° | 90.0° |
| C7 | C6 | C3 | C2 | 179.8° | 180.0° |
| C7 | C6 | C3 | H3 | 0.2° | 0.0° |
| C7 | C6 | C5 | N10 | 0.3° | 0.1° |
| N15 | C7 | C6 | C3 | 2.7° | 0.0° |
| N15 | C7 | C6 | C5 | 176.8° | 180.0° |
| N15 | C7 | N8 | C9 | 177.1° | 180.0° |
| C7 | N15 | C19 | C18 | 166.7° | 166.8° |
| C7 | N15 | C16 | C17 | 158.6° | 170.1° |
| C7 | N15 | C16 | C19 | 133.6° | 179.4° |
| C7 | N15 | C16 | H161 | 81.4° | 71.6° |
| C7 | N15 | C16 | H162 | 37.5° | 49.5° |
| C7 | N15 | C19 | H191 | 73.3° | 74.4° |
| C7 | N15 | C19 | H192 | 44.6° | 46.9° |
| N8 | C7 | C6 | C3 | 178.9° | 180.0° |
| N8 | C7 | C6 | C5 | 0.6° | 0.0° |
| C7 | N8 | C9 | N10 | 0.5° | 0.1° |
| C7 | N8 | C9 | H9 | 179.4° | 179.9° |
| N8 | C7 | N15 | C16 | 128.6° | 89.3° |
| N8 | C7 | N15 | C19 | 2.1° | 90.0° |
| C6 | C3 | C2 | O13 | 178.8° | 180.0° |
| C6 | C3 | C2 | C1 | 0.0° | 0.0° |
| C6 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C6 | C5 | N10 | 179.2° | 179.9° |
| C6 | C5 | N10 | C9 | 0.1° | 0.1° |
| C5 | C6 | C3 | C2 | 0.7° | 0.0° |
| C5 | C6 | C3 | H3 | 179.3° | 179.9° |
| N10 | C9 | N8 | H9 | 180.0° | 179.8° |
| N8 | C9 | N10 | C5 | 0.2° | 0.0° |
| H9 | C9 | N10 | C5 | 179.7° | 179.9° |
| C24 | C21 | C22 | O20 | 179.8° | 179.8° |
| C21 | C24 | C25 | C26 | 0.6° | 0.0° |
| C24 | C21 | O20 | C17 | 4.0° | 120.2° |
| C24 | C21 | C22 | C23 | 0.2° | 0.0° |
| C24 | C21 | C22 | H22 | 179.8° | 179.9° |
| C21 | C24 | C25 | C30 | 179.9° | 180.0° |
| C21 | C24 | C25 | H24 | 180.0° | 180.0° |
| C21 | C22 | C23 | C26 | 0.2° | 0.0° |
| C22 | C21 | O20 | C17 | 175.8° | 60.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | H23 | 179.7° | 180.0° |
| C22 | C21 | C24 | C25 | 0.5° | 0.0° |
| C22 | C21 | C24 | H24 | 179.6° | 180.0° |
| C21 | O20 | C17 | C18 | 177.2° | 154.1° |
| C21 | O20 | C17 | C16 | 66.9° | 92.8° |
| C21 | O20 | C17 | H17 | 55.3° | 30.0° |
| O20 | C21 | C22 | C23 | 179.5° | 179.8° |
| O20 | C21 | C22 | H22 | 0.4° | 0.1° |
| O20 | C21 | C24 | C25 | 179.3° | 179.8° |
| O20 | C21 | C24 | H24 | 0.7° | 0.2° |
| C17 | C18 | C19 | H181 | 120.0° | 117.3° |
| C17 | C18 | C19 | H182 | 121.0° | 122.1° |
| C17 | C18 | H181 | H182 | 121.0° | 125.0° |
| C18 | C17 | C16 | O20 | 120.6° | 117.4° |
| C18 | C17 | C16 | H17 | 121.7° | 122.6° |
| C18 | C17 | C16 | N15 | 7.2° | 29.3° |
| C18 | C17 | C16 | H161 | 127.3° | 87.7° |
| C18 | C17 | C16 | H162 | 113.9° | 149.4° |
| C17 | C18 | C19 | N15 | 26.6° | 30.5° |
| C17 | C18 | C19 | H191 | 146.6° | 87.5° |
| C17 | C18 | C19 | H192 | 95.5° | 151.2° |
| C18 | C17 | O20 | H17 | 121.9° | 124.1° |
| C19 | C18 | H181 | H182 | 121.0° | 122.0° |
| C19 | C18 | C17 | C16 | 11.9° | 37.0° |
| C18 | C19 | N15 | C16 | 32.2° | 12.5° |
| C18 | C19 | N15 | H191 | 120.0° | 118.8° |
| C18 | C19 | N15 | H192 | 122.2° | 120.0° |
| C18 | C19 | H191 | H192 | 122.4° | 122.6° |
| C19 | C18 | C17 | O20 | 108.3° | 79.6° |
| C19 | C18 | C17 | H17 | 134.0° | 159.3° |
| H181 | C18 | C17 | C16 | 132.0° | 80.0° |
| H181 | C18 | C19 | N15 | 146.6° | 86.8° |
| H181 | C18 | C19 | H191 | 93.4° | 155.2° |
| H181 | C18 | C19 | H192 | 24.5° | 33.8° |
| H181 | C18 | C17 | O20 | 11.7° | 163.3° |
| H181 | C18 | C17 | H17 | 106.0° | 42.3° |
| H182 | C18 | C17 | C16 | 109.0° | 157.6° |
| H182 | C18 | C19 | N15 | 94.4° | 152.6° |
| H182 | C18 | C19 | H191 | 25.6° | 34.7° |
| H182 | C18 | C19 | H192 | 143.5° | 86.7° |
| H182 | C18 | C17 | O20 | 130.8° | 41.0° |
| H182 | C18 | C17 | H17 | 13.1° | 80.1° |
| C17 | C16 | N15 | H161 | 120.0° | 118.2° |
| C17 | C16 | N15 | H162 | 121.1° | 120.7° |
| C17 | C16 | H161 | H162 | 121.1° | 124.3° |
| C17 | C16 | N15 | C19 | 25.1° | 10.5° |
| C16 | C17 | O20 | H17 | 122.2° | 122.8° |
| N15 | C16 | H161 | H162 | 121.2° | 122.0° |
| C16 | N15 | C19 | H191 | 152.2° | 106.3° |
| C16 | N15 | C19 | H192 | 90.0° | 132.5° |
| N15 | C16 | C17 | O20 | 127.8° | 88.0° |
| N15 | C16 | C17 | H17 | 114.5° | 151.9° |
| H161 | C16 | N15 | C19 | 145.1° | 107.7° |
| H161 | C16 | C17 | O20 | 112.2° | 155.0° |
| H161 | C16 | C17 | H17 | 5.5° | 34.9° |
| H162 | C16 | N15 | C19 | 96.0° | 131.2° |
| H162 | C16 | C17 | O20 | 6.7° | 32.1° |
| H162 | C16 | C17 | H17 | 124.4° | 88.0° |
| N15 | C19 | H191 | H192 | 122.3° | 123.1° |
| C27 | C26 | C25 | C23 | 179.4° | 180.0° |
| C27 | C26 | C23 | C22 | 179.0° | 180.0° |
| C27 | C26 | C23 | H23 | 1.0° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C27 | C26 | C25 | C30 | 0.4° | 0.0° |
| C27 | C26 | C25 | C24 | 178.8° | 180.0° |
| C26 | C27 | C28 | C29 | 0.3° | 0.0° |
| C26 | C27 | C28 | H28 | 179.7° | 179.9° |
| C25 | C26 | C23 | C22 | 0.4° | 0.0° |
| C25 | C26 | C23 | H23 | 179.6° | 180.0° |
| C25 | C26 | C27 | C28 | 0.2° | 0.0° |
| C25 | C26 | C27 | H27 | 179.8° | 179.9° |
| C26 | C25 | C30 | C24 | 179.3° | 180.0° |
| C26 | C25 | C24 | H24 | 179.4° | 180.0° |
| C26 | C25 | C30 | C29 | 0.8° | 0.1° |
| C26 | C25 | C30 | H30 | 179.2° | 180.0° |
| C26 | C23 | C22 | H23 | 180.0° | 179.9° |
| C26 | C23 | C22 | H22 | 179.8° | 179.9° |
| C23 | C26 | C27 | C28 | 179.6° | 180.0° |
| C23 | C26 | C27 | H27 | 0.4° | 0.1° |
| C23 | C26 | C25 | C30 | 179.9° | 180.0° |
| C23 | C26 | C25 | C24 | 0.6° | 0.0° |
| O13 | C14 | H141 | H142 | 120.0° | 120.4° |
| O13 | C14 | H141 | H143 | 120.0° | 119.4° |
| O13 | C14 | H142 | H143 | 120.0° | 119.4° |
| C14 | O13 | C2 | C1 | 174.8° | 90.0° |
| C14 | O13 | C2 | C3 | 6.4° | 90.0° |
| H141 | C14 | H142 | H143 | 120.0° | 120.2° |
| H141 | C14 | O13 | C2 | 33.9° | 17.1° |
| H142 | C14 | O13 | C2 | 86.1° | 137.8° |
| H143 | C14 | O13 | C2 | 153.9° | 102.6° |
| O13 | C2 | C1 | C3 | 178.9° | 180.0° |
| O13 | C2 | C1 | O11 | 1.5° | 0.0° |
| O13 | C2 | C3 | H3 | 1.2° | 0.0° |
| C2 | C1 | O11 | C12 | 164.2° | 90.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | O11 | 179.5° | 180.0° |
| C1 | O11 | C12 | H121 | 143.1° | 64.9° |
| C1 | O11 | C12 | H122 | 23.1° | 174.3° |
| C1 | O11 | C12 | H123 | 96.9° | 54.7° |
| O11 | C12 | H121 | H122 | 120.0° | 120.5° |
| O11 | C12 | H121 | H123 | 120.0° | 119.4° |
| O11 | C12 | H122 | H123 | 120.0° | 119.4° |
| H121 | C12 | H122 | H123 | 120.0° | 120.1° |
| H22 | C22 | C23 | H23 | 0.3° | 0.2° |
| C27 | C28 | C29 | C30 | 0.6° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | H29 | 179.3° | 180.0° |
| H27 | C27 | C28 | C29 | 179.7° | 179.9° |
| H27 | C27 | C28 | H28 | 0.3° | 0.0° |
| C30 | C25 | C24 | H24 | 0.1° | 0.0° |
| C25 | C30 | C29 | H30 | 180.0° | 179.9° |
| C25 | C30 | C29 | C28 | 0.8° | 0.1° |
| C25 | C30 | C29 | H29 | 179.1° | 180.0° |
| C24 | C25 | C30 | C29 | 178.5° | 180.0° |
| C24 | C25 | C30 | H30 | 1.5° | 0.0° |
| C30 | C29 | C28 | H29 | 180.0° | 179.9° |
| C30 | C29 | C28 | H28 | 179.4° | 180.0° |
| H30 | C30 | C29 | C28 | 179.2° | 180.0° |
| H30 | C30 | C29 | H29 | 0.9° | 0.0° |
| H29 | C29 | C28 | H28 | 0.7° | 0.1° |
