PZF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.29Å | Aromatic |
| C4 | O18 | sing | 1.36Å | 1.36Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.54Å | 1.52Å | |
| C13 | C17 | sing | 1.54Å | 1.49Å | |
| C13 | C21 | sing | 1.51Å | 1.48Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | N9 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | N15 | sing | 1.49Å | 1.47Å | |
| C16 | C17 | sing | 1.54Å | 1.54Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C19 | O18 | sing | 1.43Å | 1.46Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C26 | C25 | doub | 1.38Å | 1.36Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| F29 | C24 | sing | 1.35Å | 1.33Å | |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | F27 | sing | 1.35Å | 1.33Å | |
| C25 | F28 | sing | 1.35Å | 1.34Å | |
| C17 | N20 | sing | 1.47Å | 1.43Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| N20 | H201 | sing | 1.01Å | 1.00Å | |
| N20 | H202 | sing | 1.01Å | 1.00Å | |
| N15 | C12 | sing | 1.39Å | 1.39Å | |
| N15 | C14 | sing | 1.49Å | 1.44Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | N7 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | C1 | sing | 1.48Å | 1.49Å | Aromatic |
| C10 | N9 | doub | 1.33Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N3 | C2 | 119.2° | 121.7° |
| N3 | C4 | O18 | 118.4° | 119.5° |
| N3 | C4 | C5 | 122.9° | 120.9° |
| N3 | C2 | C1 | 122.2° | 120.7° |
| N3 | C2 | H2 | 118.9° | 119.7° |
| O18 | C4 | C5 | 118.8° | 119.5° |
| C4 | O18 | C19 | 117.5° | 117.0° |
| C4 | C5 | C6 | 117.5° | 119.2° |
| C4 | C5 | H5 | 121.2° | 120.4° |
| C5 | C6 | C1 | 118.6° | 118.4° |
| C5 | C6 | H6 | 120.7° | 120.8° |
| C6 | C5 | H5 | 121.3° | 120.4° |
| C1 | C6 | H6 | 120.7° | 120.8° |
| C6 | C1 | C10 | 123.4° | 120.5° |
| C6 | C1 | C2 | 119.5° | 119.0° |
| C14 | C13 | C17 | 105.0° | 105.1° |
| C14 | C13 | C21 | 113.0° | 110.3° |
| C14 | C13 | H13 | 111.2° | 110.4° |
| C13 | C14 | N15 | 98.6° | 104.6° |
| C13 | C14 | H141 | 113.3° | 110.4° |
| C13 | C14 | H142 | 115.5° | 110.4° |
| C17 | C13 | C21 | 112.4° | 110.3° |
| C17 | C13 | H13 | 111.8° | 110.4° |
| C13 | C17 | C16 | 105.0° | 105.1° |
| C13 | C17 | N20 | 113.6° | 110.3° |
| C13 | C17 | H17 | 109.7° | 110.3° |
| C21 | C13 | H13 | 103.7° | 110.3° |
| C13 | C21 | C22 | 120.7° | 120.0° |
| C13 | C21 | C26 | 121.1° | 120.0° |
| C22 | C21 | C26 | 118.2° | 120.0° |
| C21 | C22 | C23 | 121.1° | 120.0° |
| C21 | C22 | F27 | 117.9° | 120.0° |
| C21 | C26 | C25 | 122.5° | 120.0° |
| C21 | C26 | H26 | 118.8° | 120.0° |
| N9 | C8 | N7 | 120.2° | 121.9° |
| N9 | C8 | H8 | 119.9° | 119.0° |
| C8 | N9 | C10 | 123.6° | 120.9° |
| N7 | C8 | H8 | 119.9° | 119.0° |
| C8 | N7 | C12 | 120.1° | 121.0° |
| N15 | C16 | C17 | 99.8° | 104.6° |
| N15 | C16 | H161 | 112.8° | 110.4° |
| N15 | C16 | H162 | 114.8° | 110.4° |
| C16 | N15 | C12 | 122.7° | 111.0° |
| C16 | N15 | C14 | 116.8° | 104.2° |
| C17 | C16 | H161 | 112.8° | 110.4° |
| C17 | C16 | H162 | 114.8° | 110.4° |
| C16 | C17 | N20 | 109.2° | 110.3° |
| C16 | C17 | H17 | 114.1° | 110.3° |
| H161 | C16 | H162 | 102.3° | 110.5° |
| O18 | C19 | H191 | 109.5° | 109.5° |
| O18 | C19 | H192 | 109.4° | 109.5° |
| O18 | C19 | H193 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.4° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| C25 | C26 | H26 | 118.7° | 120.0° |
| C26 | C25 | C24 | 118.6° | 120.0° |
| C26 | C25 | F28 | 117.1° | 120.0° |
| F29 | C24 | C23 | 119.2° | 120.0° |
| F29 | C24 | C25 | 119.6° | 120.0° |
| C23 | C24 | C25 | 121.1° | 120.0° |
| C24 | C23 | C22 | 118.5° | 120.0° |
| C24 | C23 | H23 | 120.8° | 120.0° |
| C24 | C25 | F28 | 124.2° | 120.0° |
| C22 | C23 | H23 | 120.8° | 120.0° |
| C23 | C22 | F27 | 121.0° | 120.0° |
| N20 | C17 | H17 | 105.5° | 110.4° |
| C17 | N20 | H201 | 109.5° | 111.0° |
| C17 | N20 | H202 | 109.5° | 111.0° |
| H201 | N20 | H202 | 109.5° | 111.0° |
| C12 | N15 | C14 | 120.4° | 111.0° |
| N15 | C12 | C11 | 121.0° | 120.5° |
| N15 | C12 | N7 | 119.9° | 120.5° |
| N15 | C14 | H141 | 113.3° | 110.4° |
| N15 | C14 | H142 | 115.5° | 110.4° |
| H141 | C14 | H142 | 101.5° | 110.5° |
| C11 | C12 | N7 | 119.0° | 119.0° |
| C12 | C11 | C10 | 119.7° | 118.2° |
| C12 | C11 | H11 | 120.1° | 120.9° |
| C10 | C11 | H11 | 120.1° | 120.9° |
| C11 | C10 | C1 | 122.6° | 120.6° |
| C11 | C10 | N9 | 117.1° | 119.0° |
| C1 | C10 | N9 | 120.1° | 120.5° |
| C10 | C1 | C2 | 116.8° | 120.4° |
| C1 | C2 | H2 | 118.9° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C4 | O18 | C5 | 179.7° | 179.9° |
| N3 | C4 | C5 | C6 | 0.5° | 0.0° |
| N3 | C4 | O18 | C19 | 175.2° | 0.0° |
| C4 | N3 | C2 | C1 | 4.0° | 0.0° |
| N3 | C4 | C5 | H5 | 179.5° | 180.0° |
| C4 | N3 | C2 | H2 | 176.0° | 180.0° |
| C2 | N3 | C4 | O18 | 178.1° | 179.9° |
| C2 | N3 | C4 | C5 | 2.2° | 0.0° |
| N3 | C2 | C1 | C6 | 4.0° | 0.0° |
| N3 | C2 | C1 | C10 | 179.1° | 180.0° |
| N3 | C2 | C1 | H2 | 180.0° | 180.0° |
| O18 | C4 | C5 | C6 | 179.8° | 180.0° |
| C4 | O18 | C19 | H191 | 40.0° | 60.0° |
| C4 | O18 | C19 | H192 | 160.0° | 59.9° |
| C4 | O18 | C19 | H193 | 80.0° | 180.0° |
| O18 | C4 | C5 | H5 | 0.2° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.1° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C5 | C4 | O18 | C19 | 5.0° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C10 | 176.9° | 180.0° |
| C5 | C6 | C1 | C2 | 2.2° | 0.0° |
| C6 | C1 | C10 | C11 | 162.1° | 180.0° |
| C6 | C1 | C10 | C2 | 174.9° | 180.0° |
| C6 | C1 | C10 | N9 | 24.0° | 0.0° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| C6 | C1 | C2 | H2 | 176.0° | 180.0° |
| H6 | C6 | C1 | C10 | 3.1° | 0.1° |
| H6 | C6 | C1 | C2 | 177.8° | 180.0° |
| H6 | C6 | C5 | H5 | 0.5° | 0.1° |
| C14 | C13 | C17 | C21 | 123.3° | 118.9° |
| C14 | C13 | C17 | H13 | 120.7° | 119.0° |
| C14 | C13 | C21 | H13 | 120.4° | 122.2° |
| C14 | C13 | C21 | C22 | 127.5° | 121.5° |
| C14 | C13 | C21 | C26 | 51.8° | 58.3° |
| C13 | C14 | N15 | C16 | 22.2° | 39.5° |
| C14 | C13 | C17 | C16 | 38.1° | 0.0° |
| C14 | C13 | C17 | N20 | 157.3° | 118.9° |
| C14 | C13 | C17 | H17 | 84.9° | 118.9° |
| C13 | C14 | N15 | C12 | 155.3° | 159.1° |
| C13 | C14 | N15 | H141 | 120.0° | 118.8° |
| C13 | C14 | N15 | H142 | 123.6° | 118.8° |
| C13 | C14 | H141 | H142 | 124.4° | 122.5° |
| C17 | C13 | C21 | H13 | 120.9° | 122.2° |
| C17 | C13 | C21 | C22 | 113.9° | 122.9° |
| C17 | C13 | C21 | C26 | 66.9° | 57.3° |
| C13 | C17 | C16 | N15 | 23.1° | 23.8° |
| C13 | C17 | C16 | N20 | 122.1° | 118.8° |
| C13 | C17 | C16 | H17 | 120.1° | 118.9° |
| C13 | C17 | C16 | H161 | 96.9° | 94.9° |
| C13 | C17 | C16 | H162 | 146.4° | 142.6° |
| C13 | C17 | N20 | H17 | 120.2° | 122.2° |
| C13 | C17 | N20 | H201 | 93.2° | 180.0° |
| C13 | C17 | N20 | H202 | 146.7° | 56.1° |
| C17 | C13 | C14 | N15 | 35.7° | 23.9° |
| C17 | C13 | C14 | H141 | 155.7° | 142.6° |
| C17 | C13 | C14 | H142 | 87.9° | 94.9° |
| C13 | C21 | C22 | C26 | 179.2° | 179.8° |
| C21 | C13 | C17 | C16 | 161.4° | 118.9° |
| C13 | C21 | C26 | C25 | 178.3° | 180.0° |
| C13 | C21 | C26 | H26 | 1.7° | 0.0° |
| C13 | C21 | C22 | C23 | 179.1° | 180.0° |
| C13 | C21 | C22 | F27 | 0.6° | 0.0° |
| C21 | C13 | C17 | N20 | 79.4° | 122.2° |
| C21 | C13 | C17 | H17 | 38.4° | 0.0° |
| C21 | C13 | C14 | N15 | 158.5° | 142.7° |
| C21 | C13 | C14 | H141 | 81.5° | 98.5° |
| C21 | C13 | C14 | H142 | 34.9° | 24.0° |
| H13 | C13 | C21 | C22 | 7.0° | 0.7° |
| H13 | C13 | C21 | C26 | 172.2° | 179.5° |
| H13 | C13 | C17 | C16 | 82.5° | 118.9° |
| H13 | C13 | C17 | N20 | 36.6° | 0.1° |
| H13 | C13 | C17 | H17 | 154.5° | 122.1° |
| H13 | C13 | C14 | N15 | 85.4° | 95.1° |
| H13 | C13 | C14 | H141 | 34.6° | 23.7° |
| H13 | C13 | C14 | H142 | 151.0° | 146.2° |
| C22 | C21 | C26 | C25 | 2.5° | 0.2° |
| C22 | C21 | C26 | H26 | 177.5° | 179.8° |
| C21 | C22 | C23 | C24 | 0.1° | 0.1° |
| C21 | C22 | C23 | F27 | 179.7° | 180.0° |
| C21 | C22 | C23 | H23 | 179.9° | 179.9° |
| C21 | C26 | C25 | H26 | 180.0° | 180.0° |
| C21 | C26 | C25 | C24 | 1.5° | 0.0° |
| C26 | C21 | C22 | C23 | 1.7° | 0.2° |
| C26 | C21 | C22 | F27 | 178.6° | 179.8° |
| C21 | C26 | C25 | F28 | 179.2° | 180.0° |
| N9 | C8 | N7 | H8 | 180.0° | 179.8° |
| N9 | C8 | N7 | C12 | 0.0° | 0.0° |
| C8 | N9 | C10 | C11 | 2.5° | 0.0° |
| C8 | N9 | C10 | C1 | 176.7° | 180.0° |
| C8 | N7 | C12 | N15 | 179.2° | 180.0° |
| C8 | N7 | C12 | C11 | 2.2° | 0.0° |
| N7 | C8 | N9 | C10 | 0.2° | 0.0° |
| H8 | C8 | N7 | C12 | 180.0° | 179.7° |
| H8 | C8 | N9 | C10 | 179.8° | 179.8° |
| N15 | C16 | C17 | H161 | 120.0° | 118.8° |
| N15 | C16 | C17 | H162 | 123.3° | 118.7° |
| N15 | C16 | H161 | H162 | 123.9° | 122.4° |
| N15 | C16 | C17 | N20 | 145.2° | 95.0° |
| N15 | C16 | C17 | H17 | 97.0° | 142.7° |
| C16 | N15 | C12 | C14 | 177.4° | 115.4° |
| C16 | N15 | C14 | H141 | 142.2° | 158.2° |
| C16 | N15 | C14 | H142 | 101.4° | 79.3° |
| C16 | N15 | C12 | C11 | 0.1° | 59.9° |
| C16 | N15 | C12 | N7 | 178.7° | 120.1° |
| C17 | C16 | H161 | H162 | 123.9° | 122.4° |
| C16 | C17 | N20 | H17 | 123.0° | 122.2° |
| C16 | C17 | N20 | H201 | 23.5° | 64.4° |
| C16 | C17 | N20 | H202 | 96.5° | 171.7° |
| C17 | C16 | N15 | C12 | 177.4° | 159.0° |
| C17 | C16 | N15 | C14 | 0.1° | 39.5° |
| H161 | C16 | C17 | N20 | 25.2° | 146.2° |
| H161 | C16 | C17 | H17 | 143.0° | 24.0° |
| H161 | C16 | N15 | C12 | 57.4° | 40.3° |
| H161 | C16 | N15 | C14 | 120.1° | 79.3° |
| H162 | C16 | C17 | N20 | 91.5° | 23.7° |
| H162 | C16 | C17 | H17 | 26.3° | 98.5° |
| H162 | C16 | N15 | C12 | 59.3° | 82.2° |
| H162 | C16 | N15 | C14 | 123.2° | 158.2° |
| O18 | C19 | H191 | H192 | 120.0° | 120.0° |
| O18 | C19 | H191 | H193 | 120.0° | 120.0° |
| O18 | C19 | H192 | H193 | 120.0° | 120.1° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| C26 | C25 | C24 | F29 | 176.2° | 179.9° |
| C26 | C25 | C24 | C23 | 0.3° | 0.3° |
| C26 | C25 | C24 | F28 | 177.4° | 180.0° |
| H26 | C26 | C25 | C24 | 178.5° | 180.0° |
| H26 | C26 | C25 | F28 | 0.8° | 0.0° |
| F29 | C24 | C23 | C25 | 175.9° | 179.6° |
| F29 | C24 | C23 | C22 | 177.0° | 180.0° |
| F29 | C24 | C23 | H23 | 3.0° | 0.0° |
| F29 | C24 | C25 | F28 | 1.3° | 0.1° |
| C24 | C23 | C22 | H23 | 180.0° | 180.0° |
| C24 | C23 | C22 | F27 | 179.6° | 179.9° |
| C23 | C24 | C25 | F28 | 177.1° | 179.7° |
| C25 | C24 | C23 | C22 | 1.1° | 0.3° |
| C25 | C24 | C23 | H23 | 178.9° | 179.7° |
| H23 | C23 | C22 | F27 | 0.4° | 0.0° |
| C17 | N20 | H201 | H202 | 120.0° | 123.9° |
| H17 | C17 | N20 | H201 | 146.6° | 57.8° |
| H17 | C17 | N20 | H202 | 26.5° | 66.1° |
| C12 | N15 | C14 | H141 | 35.3° | 82.2° |
| C12 | N15 | C14 | H142 | 81.0° | 40.3° |
| N15 | C12 | C11 | N7 | 178.6° | 180.0° |
| N15 | C12 | C11 | C10 | 176.9° | 180.0° |
| N15 | C12 | C11 | H11 | 3.1° | 0.0° |
| N15 | C14 | H141 | H142 | 124.4° | 122.4° |
| C14 | N15 | C12 | C11 | 177.3° | 175.3° |
| C14 | N15 | C12 | N7 | 1.3° | 4.7° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C1 | 178.6° | 180.0° |
| C12 | C11 | C10 | N9 | 4.6° | 0.0° |
| N7 | C12 | C11 | C10 | 4.5° | 0.0° |
| N7 | C12 | C11 | H11 | 175.5° | 179.9° |
| C11 | C10 | C1 | N9 | 173.9° | 179.9° |
| C11 | C10 | C1 | C2 | 23.0° | 0.0° |
| H11 | C11 | C10 | C1 | 1.4° | 0.1° |
| H11 | C11 | C10 | N9 | 175.5° | 180.0° |
| C10 | C1 | C2 | H2 | 0.8° | 0.0° |
| N9 | C10 | C1 | C2 | 150.9° | 179.9° |
