PFJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N15 | sing | 1.38Å | 1.38Å | |
| C7 | N8 | doub | 1.35Å | 1.37Å | Aromatic |
| C6 | C3 | doub | 1.41Å | 1.44Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.35Å | Aromatic |
| C9 | N10 | doub | 1.35Å | 1.35Å | Aromatic |
| C9 | N8 | sing | 1.34Å | 1.36Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | N24 | doub | 1.34Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.37Å | 1.40Å | Aromatic |
| C21 | O20 | sing | 1.37Å | 1.36Å | |
| C18 | C17 | sing | 1.52Å | 1.50Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | N15 | sing | 1.46Å | 1.46Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C16 | H162 | sing | 1.10Å | 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 | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.41Å | 1.39Å | Aromatic |
| C26 | N23 | sing | 1.34Å | 1.39Å | Aromatic |
| C14 | O13 | sing | 1.43Å | 1.43Å | |
| 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 | 1.43Å | |
| C2 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.44Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| N10 | C5 | sing | 1.34Å | 1.35Å | Aromatic |
| C1 | O11 | sing | 1.36Å | 1.37Å | |
| O11 | C12 | sing | 1.43Å | 1.43Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C17 | O20 | sing | 1.42Å | 1.46Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| N24 | C25 | sing | 1.34Å | 1.36Å | Aromatic |
| C25 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.39Å | 1.36Å | Aromatic |
| C30 | H30 | sing | 1.09Å | 1.08Å | |
| C29 | C28 | doub | 1.39Å | 1.42Å | Aromatic |
| C29 | H29 | sing | 1.09Å | 1.08Å | |
| C28 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | H28 | sing | 1.09Å | 1.08Å | |
| C27 | H27 | sing | 1.09Å | 1.08Å | |
| N23 | C22 | doub | 1.34Å | 1.35Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C4 | C5 | 120.5° | 121.6° |
| C1 | C4 | H4 | 119.7° | 119.0° |
| C4 | C1 | C2 | 119.9° | 120.1° |
| C4 | C1 | O11 | 121.7° | 119.4° |
| C5 | C4 | H4 | 119.7° | 119.4° |
| C4 | C5 | C6 | 121.4° | 117.8° |
| C4 | C5 | N10 | 116.6° | 120.7° |
| C6 | C7 | N15 | 124.5° | 119.4° |
| C6 | C7 | N8 | 118.2° | 123.9° |
| C7 | C6 | C3 | 120.7° | 122.9° |
| C7 | C6 | C5 | 119.6° | 116.2° |
| N15 | C7 | N8 | 117.3° | 116.7° |
| C7 | N15 | C16 | 131.0° | 124.1° |
| C7 | N15 | C19 | 115.7° | 124.1° |
| C7 | N8 | C9 | 120.4° | 114.6° |
| C3 | C6 | C5 | 119.4° | 121.0° |
| C6 | C3 | C2 | 120.3° | 120.0° |
| C6 | C3 | H3 | 119.9° | 121.4° |
| C6 | C5 | N10 | 122.0° | 121.5° |
| N10 | C9 | N8 | 121.0° | 127.1° |
| N10 | C9 | H9 | 119.5° | 116.3° |
| C9 | N10 | C5 | 118.6° | 116.7° |
| N8 | C9 | H9 | 119.5° | 116.6° |
| N24 | C21 | C22 | 119.2° | 121.9° |
| N24 | C21 | O20 | 118.7° | 117.7° |
| C21 | N24 | C25 | 124.0° | 117.6° |
| C22 | C21 | O20 | 122.1° | 120.4° |
| C21 | C22 | N23 | 116.0° | 121.4° |
| C21 | C22 | H22 | 122.0° | 122.6° |
| C21 | O20 | C17 | 124.4° | 116.7° |
| C17 | C18 | C19 | 105.0° | 103.3° |
| C17 | C18 | H181 | 111.0° | 110.0° |
| C17 | C18 | H182 | 112.0° | 113.5° |
| C18 | C17 | C16 | 104.1° | 103.5° |
| C18 | C17 | O20 | 104.4° | 110.2° |
| C18 | C17 | H17 | 119.4° | 113.1° |
| C19 | C18 | H181 | 111.0° | 109.6° |
| C19 | C18 | H182 | 112.0° | 111.2° |
| C18 | C19 | N15 | 103.3° | 103.9° |
| C18 | C19 | H191 | 111.6° | 111.0° |
| C18 | C19 | H192 | 112.9° | 111.0° |
| H181 | C18 | H182 | 106.0° | 109.1° |
| C17 | C16 | N15 | 101.2° | 103.9° |
| C17 | C16 | H161 | 112.4° | 110.8° |
| C17 | C16 | H162 | 114.1° | 112.0° |
| C16 | C17 | O20 | 118.1° | 109.2° |
| C16 | C17 | H17 | 106.0° | 112.7° |
| N15 | C16 | H161 | 112.3° | 109.1° |
| N15 | C16 | H162 | 114.1° | 111.2° |
| C16 | N15 | C19 | 113.2° | 111.8° |
| H161 | C16 | H162 | 103.3° | 109.7° |
| N15 | C19 | H191 | 111.6° | 109.9° |
| N15 | C19 | H192 | 112.9° | 112.0° |
| H191 | C19 | H192 | 104.8° | 109.0° |
| C27 | C26 | C25 | 118.9° | 119.1° |
| C27 | C26 | N23 | 122.9° | 120.3° |
| C26 | C27 | C28 | 117.5° | 121.4° |
| C26 | C27 | H27 | 121.2° | 119.9° |
| C25 | C26 | N23 | 117.9° | 120.7° |
| C26 | C25 | N24 | 117.2° | 120.7° |
| C26 | C25 | C30 | 123.1° | 119.1° |
| C26 | N23 | C22 | 125.3° | 117.8° |
| O13 | C14 | H141 | 109.5° | 109.6° |
| O13 | C14 | H142 | 109.5° | 109.5° |
| O13 | C14 | H143 | 109.4° | 109.0° |
| C14 | O13 | C2 | 126.6° | 117.1° |
| H141 | C14 | H142 | 109.5° | 110.0° |
| H141 | C14 | H143 | 109.5° | 109.4° |
| H142 | C14 | H143 | 109.5° | 109.3° |
| O13 | C2 | C1 | 112.4° | 120.7° |
| O13 | C2 | C3 | 129.1° | 119.7° |
| C1 | C2 | C3 | 118.2° | 119.6° |
| C2 | C1 | O11 | 118.3° | 120.5° |
| C2 | C3 | H3 | 119.8° | 118.6° |
| C1 | O11 | C12 | 121.8° | 117.0° |
| O11 | C12 | H121 | 109.5° | 109.5° |
| O11 | C12 | H122 | 109.5° | 109.5° |
| O11 | C12 | H123 | 109.4° | 109.0° |
| H121 | C12 | H122 | 109.4° | 110.0° |
| H121 | C12 | H123 | 109.5° | 109.4° |
| H122 | C12 | H123 | 109.5° | 109.4° |
| O20 | C17 | H17 | 105.7° | 108.1° |
| N24 | C25 | C30 | 119.6° | 120.2° |
| C25 | C30 | C29 | 119.5° | 121.3° |
| C25 | C30 | H30 | 120.3° | 119.9° |
| C29 | C30 | H30 | 120.2° | 118.8° |
| C30 | C29 | C28 | 117.8° | 119.6° |
| C30 | C29 | H29 | 121.1° | 120.2° |
| C28 | C29 | H29 | 121.1° | 120.2° |
| C29 | C28 | C27 | 123.0° | 119.6° |
| C29 | C28 | H28 | 118.5° | 120.3° |
| C27 | C28 | H28 | 118.5° | 120.1° |
| C28 | C27 | H27 | 121.2° | 118.8° |
| N23 | C22 | H22 | 122.0° | 116.0° |
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 | 4.8° | 0.0° |
| C4 | C1 | C2 | O13 | 173.9° | 180.0° |
| C4 | C1 | C2 | O11 | 176.5° | 180.0° |
| C4 | C1 | C2 | C3 | 0.8° | 0.0° |
| C1 | C4 | C5 | N10 | 176.7° | 180.0° |
| C4 | C1 | O11 | C12 | 37.3° | 90.0° |
| C4 | C5 | C6 | C7 | 179.8° | 180.0° |
| C4 | C5 | C6 | C3 | 5.1° | 0.0° |
| C4 | C5 | C6 | N10 | 178.3° | 180.0° |
| C4 | C5 | N10 | C9 | 178.1° | 180.0° |
| C5 | C4 | C1 | C2 | 2.6° | 0.0° |
| C5 | C4 | C1 | O11 | 173.8° | 179.9° |
| H4 | C4 | C5 | C6 | 175.2° | 180.0° |
| H4 | C4 | C1 | C2 | 177.4° | 180.0° |
| H4 | C4 | C5 | N10 | 3.2° | 0.0° |
| H4 | C4 | C1 | O11 | 6.1° | 0.0° |
| C6 | C7 | N15 | N8 | 178.8° | 180.0° |
| C7 | C6 | C3 | C5 | 174.6° | 180.0° |
| C6 | C7 | N8 | C9 | 1.2° | 0.1° |
| C6 | C7 | N15 | C16 | 3.3° | 89.3° |
| C6 | C7 | N15 | C19 | 179.1° | 90.0° |
| C7 | C6 | C3 | C2 | 177.9° | 180.0° |
| C7 | C6 | C3 | H3 | 2.1° | 0.0° |
| C7 | C6 | C5 | N10 | 1.9° | 0.0° |
| N15 | C7 | C6 | C3 | 5.2° | 0.0° |
| N15 | C7 | C6 | C5 | 179.8° | 180.0° |
| N15 | C7 | N8 | C9 | 177.7° | 180.0° |
| C7 | N15 | C19 | C18 | 180.0° | 168.1° |
| C7 | N15 | C16 | C17 | 158.2° | 168.8° |
| C7 | N15 | C16 | C19 | 177.7° | 179.3° |
| C7 | N15 | C16 | H161 | 81.8° | 72.9° |
| C7 | N15 | C16 | H162 | 35.3° | 48.2° |
| C7 | N15 | C19 | H191 | 60.0° | 73.1° |
| C7 | N15 | C19 | H192 | 57.8° | 48.2° |
| N8 | C7 | C6 | C3 | 176.0° | 180.0° |
| N8 | C7 | C6 | C5 | 1.4° | 0.0° |
| C7 | N8 | C9 | N10 | 3.5° | 0.1° |
| C7 | N8 | C9 | H9 | 176.5° | 179.9° |
| N8 | C7 | N15 | C16 | 175.5° | 90.8° |
| N8 | C7 | N15 | C19 | 2.1° | 90.0° |
| C6 | C3 | C2 | O13 | 172.6° | 180.0° |
| C6 | C3 | C2 | C1 | 1.1° | 0.0° |
| C6 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C6 | C5 | N10 | 176.6° | 180.0° |
| C6 | C5 | N10 | C9 | 0.3° | 0.0° |
| C5 | C6 | C3 | C2 | 3.3° | 0.0° |
| C5 | C6 | C3 | H3 | 176.7° | 180.0° |
| N10 | C9 | N8 | H9 | 180.0° | 180.0° |
| N8 | C9 | N10 | C5 | 3.0° | 0.0° |
| H9 | C9 | N10 | C5 | 177.0° | 180.0° |
| N24 | C21 | C22 | O20 | 179.3° | 180.0° |
| C21 | N24 | C25 | C26 | 5.0° | 0.0° |
| N24 | C21 | O20 | C17 | 15.3° | 30.0° |
| C21 | N24 | C25 | C30 | 178.0° | 180.0° |
| N24 | C21 | C22 | N23 | 2.0° | 0.0° |
| N24 | C21 | C22 | H22 | 178.0° | 180.0° |
| C21 | C22 | N23 | C26 | 6.7° | 0.0° |
| C22 | C21 | O20 | C17 | 165.4° | 150.0° |
| C22 | C21 | N24 | C25 | 3.9° | 0.0° |
| C21 | C22 | N23 | H22 | 180.0° | 180.0° |
| C21 | O20 | C17 | C18 | 170.2° | 154.1° |
| C21 | O20 | C17 | C16 | 74.9° | 92.9° |
| C21 | O20 | C17 | H17 | 43.4° | 30.0° |
| O20 | C21 | N24 | C25 | 175.5° | 179.9° |
| O20 | C21 | C22 | N23 | 178.7° | 179.9° |
| O20 | C21 | C22 | H22 | 1.3° | 0.0° |
| C17 | C18 | C19 | H181 | 120.0° | 117.2° |
| C17 | C18 | C19 | H182 | 121.7° | 122.1° |
| C17 | C18 | H181 | H182 | 121.8° | 125.1° |
| C18 | C17 | C16 | O20 | 115.1° | 117.4° |
| C18 | C17 | C16 | H17 | 126.7° | 122.5° |
| C18 | C17 | C16 | N15 | 33.5° | 29.4° |
| C18 | C17 | C16 | H161 | 86.5° | 87.7° |
| C18 | C17 | C16 | H162 | 156.4° | 149.5° |
| C17 | C18 | C19 | N15 | 23.7° | 30.6° |
| C17 | C18 | C19 | H191 | 143.7° | 87.5° |
| C17 | C18 | C19 | H192 | 98.5° | 151.2° |
| C18 | C17 | O20 | H17 | 126.7° | 124.0° |
| C19 | C18 | H181 | H182 | 121.8° | 122.0° |
| C19 | C18 | C17 | C16 | 36.0° | 37.1° |
| C18 | C19 | N15 | C16 | 2.0° | 12.6° |
| C18 | C19 | N15 | H191 | 120.0° | 118.8° |
| C18 | C19 | N15 | H192 | 122.3° | 119.9° |
| C18 | C19 | H191 | H192 | 122.5° | 122.6° |
| C19 | C18 | C17 | O20 | 88.5° | 79.6° |
| C19 | C18 | C17 | H17 | 153.8° | 159.3° |
| H181 | C18 | C17 | C16 | 156.0° | 79.9° |
| H181 | C18 | C19 | N15 | 143.7° | 86.6° |
| H181 | C18 | C19 | H191 | 96.3° | 155.3° |
| H181 | C18 | C19 | H192 | 21.5° | 33.9° |
| H181 | C18 | C17 | O20 | 31.6° | 163.5° |
| H181 | C18 | C17 | H17 | 86.1° | 42.4° |
| H182 | C18 | C17 | C16 | 85.7° | 157.6° |
| H182 | C18 | C19 | N15 | 98.0° | 152.7° |
| H182 | C18 | C19 | H191 | 22.0° | 34.6° |
| H182 | C18 | C19 | H192 | 139.8° | 86.8° |
| H182 | C18 | C17 | O20 | 149.9° | 40.9° |
| H182 | C18 | C17 | H17 | 32.2° | 80.1° |
| C17 | C16 | N15 | H161 | 120.0° | 118.3° |
| C17 | C16 | N15 | H162 | 122.9° | 120.6° |
| C17 | C16 | H161 | H162 | 123.4° | 124.2° |
| C17 | C16 | N15 | C19 | 19.5° | 10.5° |
| C16 | C17 | O20 | H17 | 118.3° | 122.9° |
| N15 | C16 | H161 | H162 | 123.3° | 122.0° |
| C16 | N15 | C19 | H191 | 122.0° | 106.2° |
| C16 | N15 | C19 | H192 | 120.3° | 132.5° |
| N15 | C16 | C17 | O20 | 81.6° | 88.0° |
| N15 | C16 | C17 | H17 | 160.2° | 151.9° |
| H161 | C16 | N15 | C19 | 100.5° | 107.8° |
| H161 | C16 | C17 | O20 | 158.4° | 155.0° |
| H161 | C16 | C17 | H17 | 40.2° | 34.9° |
| H162 | C16 | N15 | C19 | 142.4° | 131.1° |
| H162 | C16 | C17 | O20 | 41.3° | 32.1° |
| H162 | C16 | C17 | H17 | 76.9° | 88.0° |
| N15 | C19 | H191 | H192 | 122.5° | 123.1° |
| C27 | C26 | C25 | N23 | 174.4° | 180.0° |
| C27 | C26 | C25 | N24 | 173.9° | 180.0° |
| C27 | C26 | C25 | C30 | 3.0° | 0.0° |
| C26 | C27 | C28 | C29 | 1.9° | 0.1° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | H28 | 178.0° | 180.0° |
| C27 | C26 | N23 | C22 | 179.7° | 180.0° |
| C26 | C25 | N24 | C30 | 177.0° | 180.0° |
| C26 | C25 | C30 | C29 | 5.3° | 0.0° |
| C26 | C25 | C30 | H30 | 174.7° | 179.9° |
| C25 | C26 | C27 | C28 | 1.3° | 0.1° |
| C25 | C26 | C27 | H27 | 178.7° | 179.9° |
| C25 | C26 | N23 | C22 | 5.6° | 0.0° |
| N23 | C26 | C25 | N24 | 0.5° | 0.0° |
| N23 | C26 | C25 | C30 | 177.4° | 180.0° |
| N23 | C26 | C27 | C28 | 175.3° | 180.0° |
| N23 | C26 | C27 | H27 | 4.7° | 0.0° |
| C26 | N23 | C22 | H22 | 173.3° | 180.0° |
| O13 | C14 | H141 | H142 | 120.0° | 120.5° |
| O13 | C14 | H141 | H143 | 120.0° | 119.5° |
| O13 | C14 | H142 | H143 | 120.0° | 119.4° |
| C14 | O13 | C2 | C1 | 160.1° | 180.0° |
| C14 | O13 | C2 | C3 | 25.9° | 0.0° |
| H141 | C14 | H142 | H143 | 120.0° | 120.1° |
| H141 | C14 | O13 | C2 | 24.2° | 63.1° |
| H142 | C14 | O13 | C2 | 95.8° | 176.1° |
| H143 | C14 | O13 | C2 | 144.2° | 56.5° |
| O13 | C2 | C1 | C3 | 174.8° | 180.0° |
| O13 | C2 | C3 | H3 | 7.4° | 0.0° |
| O13 | C2 | C1 | O11 | 9.5° | 0.1° |
| C1 | C2 | C3 | H3 | 178.8° | 180.0° |
| C2 | C1 | O11 | C12 | 146.2° | 90.1° |
| C3 | C2 | C1 | O11 | 175.7° | 179.9° |
| C1 | O11 | C12 | H121 | 135.8° | 12.2° |
| C1 | O11 | C12 | H122 | 15.8° | 132.9° |
| C1 | O11 | C12 | H123 | 104.2° | 107.5° |
| O11 | C12 | H121 | H122 | 120.0° | 120.4° |
| O11 | C12 | H121 | H123 | 120.0° | 119.4° |
| O11 | C12 | H122 | H123 | 120.0° | 119.4° |
| H121 | C12 | H122 | H123 | 120.0° | 120.2° |
| N24 | C25 | C30 | C29 | 171.5° | 180.0° |
| N24 | C25 | C30 | H30 | 8.5° | 0.1° |
| C25 | C30 | C29 | H30 | 180.0° | 179.9° |
| C25 | C30 | C29 | C28 | 5.6° | 0.1° |
| C25 | C30 | C29 | H29 | 174.4° | 179.9° |
| C30 | C29 | C28 | H29 | 180.0° | 180.0° |
| C30 | C29 | C28 | C27 | 4.2° | 0.1° |
| C30 | C29 | C28 | H28 | 175.8° | 180.0° |
| H30 | C30 | C29 | C28 | 174.4° | 179.9° |
| H30 | C30 | C29 | H29 | 5.6° | 0.1° |
| C29 | C28 | C27 | H28 | 180.0° | 180.0° |
| C29 | C28 | C27 | H27 | 178.1° | 179.9° |
| H29 | C29 | C28 | C27 | 175.9° | 179.9° |
| H29 | C29 | C28 | H28 | 4.2° | 0.1° |
| H28 | C28 | C27 | H27 | 2.0° | 0.1° |
