PZZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.37Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C8 | sing | 1.46Å | 1.50Å | Aromatic |
| C3 | C10 | sing | 1.51Å | 1.52Å | |
| N1 | C9 | sing | 1.38Å | 1.35Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | doub | 1.37Å | 1.40Å | Aromatic |
| C4 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C14 | sing | 1.51Å | 1.51Å | |
| C7 | C9 | sing | 1.39Å | 1.49Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.48Å | Aromatic |
| C10 | N11 | sing | 1.47Å | 1.47Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| N11 | C12 | sing | 1.47Å | 1.46Å | |
| N11 | C13 | sing | 1.47Å | 1.47Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | O17 | sing | 1.43Å | 1.43Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| O17 | HO17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 112.1° | 110.0° |
| N1 | C2 | H2 | 124.0° | 125.0° |
| C2 | N1 | C9 | 110.8° | 109.9° |
| C2 | N1 | HN1 | 124.6° | 125.1° |
| C3 | C2 | H2 | 123.9° | 125.0° |
| C2 | C3 | C8 | 104.3° | 107.0° |
| C2 | C3 | C10 | 127.9° | 126.5° |
| C8 | C3 | C10 | 127.8° | 126.5° |
| C3 | C8 | C4 | 135.6° | 134.1° |
| C3 | C8 | C9 | 105.3° | 106.0° |
| C3 | C10 | N11 | 114.7° | 109.5° |
| C3 | C10 | H101 | 107.8° | 109.5° |
| C3 | C10 | H102 | 106.5° | 109.5° |
| C9 | N1 | HN1 | 124.6° | 125.0° |
| N1 | C9 | C7 | 134.1° | 133.5° |
| N1 | C9 | C8 | 107.5° | 107.1° |
| C5 | C4 | C8 | 120.3° | 119.8° |
| C5 | C4 | H4 | 119.9° | 120.1° |
| C4 | C5 | C6 | 123.0° | 120.6° |
| C4 | C5 | H5 | 118.5° | 119.7° |
| C8 | C4 | H4 | 119.8° | 120.1° |
| C4 | C8 | C9 | 119.1° | 119.9° |
| C6 | C5 | H5 | 118.5° | 119.7° |
| C5 | C6 | C7 | 120.5° | 120.6° |
| C5 | C6 | H6 | 119.8° | 119.7° |
| C7 | C6 | H6 | 119.7° | 119.7° |
| C6 | C7 | C14 | 120.0° | 120.1° |
| C6 | C7 | C9 | 118.8° | 119.8° |
| C14 | C7 | C9 | 121.3° | 120.1° |
| C7 | C14 | C15 | 108.9° | 109.5° |
| C7 | C14 | H141 | 109.7° | 109.5° |
| C7 | C14 | H142 | 109.8° | 109.4° |
| C7 | C9 | C8 | 118.3° | 119.3° |
| N11 | C10 | H101 | 107.8° | 109.5° |
| N11 | C10 | H102 | 106.5° | 109.4° |
| C10 | N11 | C12 | 122.2° | 111.0° |
| C10 | N11 | C13 | 119.9° | 111.0° |
| H101 | C10 | H102 | 113.7° | 109.4° |
| C12 | N11 | C13 | 117.9° | 110.9° |
| N11 | C12 | H121 | 109.5° | 109.5° |
| N11 | C12 | H122 | 109.5° | 109.4° |
| N11 | C12 | H123 | 109.5° | 109.4° |
| N11 | C13 | H131 | 109.5° | 109.5° |
| N11 | C13 | H132 | 109.4° | 109.5° |
| N11 | C13 | H133 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.4° | 109.5° |
| H121 | C12 | H123 | 109.4° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H131 | C13 | H133 | 109.4° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.5° |
| C15 | C14 | H141 | 109.7° | 109.5° |
| C15 | C14 | H142 | 109.8° | 109.5° |
| C14 | C15 | C16 | 109.6° | 109.5° |
| C14 | C15 | H151 | 109.4° | 109.5° |
| C14 | C15 | H152 | 109.4° | 109.4° |
| H141 | C14 | H142 | 109.1° | 109.5° |
| C16 | C15 | H151 | 109.4° | 109.5° |
| C16 | C15 | H152 | 109.4° | 109.5° |
| C15 | C16 | O17 | 111.9° | 109.5° |
| C15 | C16 | H161 | 108.7° | 109.5° |
| C15 | C16 | H162 | 108.1° | 109.4° |
| H151 | C15 | H152 | 109.6° | 109.5° |
| O17 | C16 | H161 | 108.7° | 109.5° |
| O17 | C16 | H162 | 108.1° | 109.4° |
| C16 | O17 | HO17 | 109.5° | 114.0° |
| H161 | C16 | H162 | 111.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H2 | 180.0° | 179.7° |
| N1 | C2 | C3 | C8 | 0.4° | 0.0° |
| N1 | C2 | C3 | C10 | 179.3° | 180.0° |
| C2 | N1 | C9 | HN1 | 180.0° | 179.9° |
| C2 | N1 | C9 | C7 | 179.6° | 180.0° |
| C2 | N1 | C9 | C8 | 0.0° | 0.0° |
| C2 | C3 | C8 | C10 | 179.6° | 180.0° |
| C3 | C2 | N1 | C9 | 0.2° | 0.0° |
| C3 | C2 | N1 | HN1 | 179.7° | 180.0° |
| C2 | C3 | C8 | C4 | 179.5° | 180.0° |
| C2 | C3 | C8 | C9 | 0.4° | 0.0° |
| C2 | C3 | C10 | N11 | 13.1° | 100.0° |
| C2 | C3 | C10 | H101 | 133.1° | 20.1° |
| C2 | C3 | C10 | H102 | 104.5° | 140.0° |
| H2 | C2 | C3 | C8 | 179.6° | 179.7° |
| H2 | C2 | C3 | C10 | 0.8° | 0.3° |
| H2 | C2 | N1 | C9 | 179.8° | 179.7° |
| H2 | C2 | N1 | HN1 | 0.3° | 0.3° |
| C3 | C8 | C9 | N1 | 0.3° | 0.0° |
| C3 | C8 | C4 | C5 | 179.4° | 180.0° |
| C3 | C8 | C4 | C9 | 179.0° | 180.0° |
| C3 | C8 | C4 | H4 | 0.6° | 0.1° |
| C3 | C8 | C9 | C7 | 179.4° | 180.0° |
| C8 | C3 | C10 | N11 | 167.3° | 80.0° |
| C8 | C3 | C10 | H101 | 47.3° | 159.9° |
| C8 | C3 | C10 | H102 | 75.0° | 40.0° |
| C10 | C3 | C8 | C4 | 0.2° | 0.0° |
| C10 | C3 | C8 | C9 | 179.3° | 180.0° |
| C3 | C10 | N11 | H101 | 120.0° | 120.0° |
| C3 | C10 | N11 | H102 | 117.6° | 120.0° |
| C3 | C10 | H101 | H102 | 117.8° | 120.0° |
| C3 | C10 | N11 | C12 | 4.9° | 66.1° |
| C3 | C10 | N11 | C13 | 175.6° | 170.0° |
| N1 | C9 | C8 | C4 | 179.5° | 180.0° |
| N1 | C9 | C7 | C6 | 179.5° | 180.0° |
| N1 | C9 | C7 | C14 | 0.5° | 0.0° |
| N1 | C9 | C7 | C8 | 179.6° | 180.0° |
| HN1 | N1 | C9 | C7 | 0.4° | 0.0° |
| HN1 | N1 | C9 | C8 | 180.0° | 180.0° |
| C5 | C4 | C8 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C5 | C4 | C8 | C9 | 0.4° | 0.0° |
| C8 | C4 | C5 | C6 | 0.6° | 0.0° |
| C8 | C4 | C5 | H5 | 179.4° | 180.0° |
| C4 | C8 | C9 | C7 | 0.1° | 0.0° |
| H4 | C4 | C5 | C6 | 179.4° | 180.0° |
| H4 | C4 | C5 | H5 | 0.6° | 0.1° |
| H4 | C4 | C8 | C9 | 179.6° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C14 | 179.7° | 180.0° |
| C5 | C6 | C7 | C9 | 0.3° | 0.0° |
| H5 | C5 | C6 | C7 | 179.4° | 180.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.1° |
| C6 | C7 | C14 | C9 | 180.0° | 180.0° |
| C6 | C7 | C9 | C8 | 0.1° | 0.0° |
| C6 | C7 | C14 | C15 | 21.8° | 95.0° |
| C6 | C7 | C14 | H141 | 98.2° | 25.0° |
| C6 | C7 | C14 | H142 | 142.0° | 145.0° |
| H6 | C6 | C7 | C14 | 0.3° | 0.0° |
| H6 | C6 | C7 | C9 | 179.7° | 179.9° |
| C14 | C7 | C9 | C8 | 179.9° | 180.0° |
| C7 | C14 | C15 | H141 | 120.0° | 120.0° |
| C7 | C14 | C15 | H142 | 120.2° | 120.0° |
| C7 | C14 | H141 | H142 | 120.2° | 120.0° |
| C7 | C14 | C15 | C16 | 132.3° | 180.0° |
| C7 | C14 | C15 | H151 | 107.7° | 60.0° |
| C7 | C14 | C15 | H152 | 12.4° | 60.0° |
| C9 | C7 | C14 | C15 | 158.2° | 85.0° |
| C9 | C7 | C14 | H141 | 81.8° | 155.0° |
| C9 | C7 | C14 | H142 | 38.0° | 35.0° |
| N11 | C10 | H101 | H102 | 117.8° | 120.0° |
| C10 | N11 | C12 | C13 | 179.5° | 123.9° |
| C10 | N11 | C12 | H121 | 38.9° | 60.0° |
| C10 | N11 | C12 | H122 | 81.0° | 180.0° |
| C10 | N11 | C12 | H123 | 158.9° | 60.0° |
| C10 | N11 | C13 | H131 | 62.8° | 60.1° |
| C10 | N11 | C13 | H132 | 57.2° | 180.0° |
| C10 | N11 | C13 | H133 | 177.2° | 60.0° |
| H101 | C10 | N11 | C12 | 125.0° | 53.9° |
| H101 | C10 | N11 | C13 | 55.6° | 69.9° |
| H102 | C10 | N11 | C12 | 112.7° | 173.9° |
| H102 | C10 | N11 | C13 | 66.8° | 50.0° |
| N11 | C12 | H121 | H122 | 120.0° | 120.0° |
| N11 | C12 | H121 | H123 | 120.0° | 120.0° |
| N11 | C12 | H122 | H123 | 120.0° | 119.9° |
| C12 | N11 | C13 | H131 | 117.7° | 176.0° |
| C12 | N11 | C13 | H132 | 122.3° | 56.1° |
| C12 | N11 | C13 | H133 | 2.3° | 63.9° |
| C13 | N11 | C12 | H121 | 140.5° | 63.9° |
| C13 | N11 | C12 | H122 | 99.5° | 56.1° |
| C13 | N11 | C12 | H123 | 20.6° | 176.1° |
| N11 | C13 | H131 | H132 | 120.0° | 120.0° |
| N11 | C13 | H131 | H133 | 120.0° | 120.0° |
| N11 | C13 | H132 | H133 | 120.0° | 120.0° |
| H121 | C12 | H122 | H123 | 120.0° | 120.1° |
| H131 | C13 | H132 | H133 | 120.0° | 120.0° |
| C15 | C14 | H141 | H142 | 120.2° | 120.0° |
| C14 | C15 | C16 | H151 | 120.0° | 120.0° |
| C14 | C15 | C16 | H152 | 120.0° | 119.9° |
| C14 | C15 | H151 | H152 | 119.9° | 119.9° |
| C14 | C15 | C16 | O17 | 120.0° | 180.0° |
| C14 | C15 | C16 | H161 | 119.9° | 59.9° |
| C14 | C15 | C16 | H162 | 1.1° | 60.0° |
| H141 | C14 | C15 | C16 | 12.3° | 59.9° |
| H141 | C14 | C15 | H151 | 132.3° | 180.0° |
| H141 | C14 | C15 | H152 | 107.6° | 60.0° |
| H142 | C14 | C15 | C16 | 107.5° | 60.1° |
| H142 | C14 | C15 | H151 | 12.5° | 60.0° |
| H142 | C14 | C15 | H152 | 132.6° | 180.0° |
| C16 | C15 | H151 | H152 | 120.0° | 120.1° |
| C15 | C16 | O17 | H161 | 120.0° | 120.1° |
| C15 | C16 | O17 | H162 | 119.0° | 119.9° |
| C15 | C16 | H161 | H162 | 119.0° | 120.0° |
| C15 | C16 | O17 | HO17 | 62.2° | 180.0° |
| H151 | C15 | C16 | O17 | 0.1° | 60.0° |
| H151 | C15 | C16 | H161 | 120.1° | 179.9° |
| H151 | C15 | C16 | H162 | 118.9° | 60.0° |
| H152 | C15 | C16 | O17 | 120.0° | 60.1° |
| H152 | C15 | C16 | H161 | 0.0° | 60.0° |
| H152 | C15 | C16 | H162 | 121.0° | 180.0° |
| O17 | C16 | H161 | H162 | 119.0° | 120.0° |
| H161 | C16 | O17 | HO17 | 57.8° | 59.9° |
| H162 | C16 | O17 | HO17 | 178.8° | 60.1° |
